Orca 5.0.2 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl Cl O O N C C C C C C 1 1 1 1 1 2 2 3 4 4 4 4 4 4 295.33469999999994 AuxInfo=1/0/N:14,12,13,11,10,9,5,3,4,2,1,8,6,7/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:14nClClClClClO1O1NC3C3C3C3C3C3/rB:;;;;;;s6s7;s8;s1s9;s2s9;s3s11;s4s10;s5s12s13;/rC:-1.4491,2.6657,.0796;-1.4479,-2.6663,-.0794;1.6749,-2.6853,-.0829;1.6737,2.686,.0832;3.2215,.0007,-.0001;-3.2294,.0486,-1.0732;-3.23,-.0499,1.0722;-2.691,-.0004,-.0003;-1.2305,-.0003,0;-.5634,1.2077,.0355;-.5629,-1.2079,-.0354;.8271,-1.2089,-.0366;.8266,1.2093,.0368;1.5177,.0003,0; 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 696 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 489 ENuc 1505.6672025135 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 6.899e-06 Time for diagonalization 0.073 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.034 sec Total time needed 0.108 sec 17 17 17 17 17 8 8 7 6 6 6 6 6 6 295.33469999999994 AuxInfo=1/0/N:14,12,13,11,10,9,5,3,4,2,1,8,6,7/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:14nClClClClClO1O1NC3C3C3C3C3C3/rB:;;;;;;s6s7;s8;s1s9;s2s9;s3s11;s4s10;s5s12s13;/rC:-1.4491,2.6657,.0796;-1.4479,-2.6663,-.0793;1.6749,-2.6853,-.0829;1.6737,2.686,.0832;3.2215,.0007,-.0001;-3.2294,.0486,-1.0732;-3.23,-.0499,1.0722;-2.691,-.0004,-.0003;-1.2305,-.0003,0;-.5634,1.2077,.0355;-.5629,-1.2079,-.0354;.8271,-1.2089,-.0366;.8266,1.2093,.0368;1.5177,.0003,0; 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" 295.33469999999994 AuxInfo=1/0/N:14,12,13,11,10,9,5,3,4,2,1,8,6,7/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:14nClClClClClO1O1NC3C3C3C3C3C3/rB:;;;;;;s6s7;s8;s1s9;s2s9;s3s11;s4s10;s5s12s13;/rC:-1.4491,2.6657,.0796;-1.4479,-2.6663,-.0794;1.6749,-2.6853,-.0829;1.6737,2.686,.0832;3.2215,.0007,-.0001;-3.2294,.0486,-1.0732;-3.23,-.0499,1.0722;-2.691,-.0004,-.0003;-1.2305,-.0003,0;-.5634,1.2077,.0355;-.5629,-1.2079,-.0354;.8271,-1.2089,-.0366;.8266,1.2093,.0368;1.5177,.0003,0; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C 2.3800 1.6280 1.8900 1.8500 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 762 GEPOL Volume 1944.7712 GEPOL Surface-area 943.5000 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -2734.81439889 1505.66720251 -4240.48160140 -6765.06048423 2524.57888282 -0.00680151 -5464.91655832 2730.10215943 2.00172603 72.000009701668 72.000009701668 144.000019403337 -144.710406892059 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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72.3249 73.5545 73.9347 74.9848 75.7208 75.8473 76.4596 76.8755 77.2238 78.0524 78.9185 79.2243 79.5061 80.6359 80.6998 80.7171 81.1460 81.7706 81.9437 82.1865 83.0067 83.1029 83.1082 83.6288 84.1836 84.3223 84.5889 84.9746 86.8693 87.4900 88.2401 88.5846 88.7033 89.2836 89.3875 89.8970 90.0803 90.1373 90.2511 90.3113 91.2319 91.8959 92.0976 93.3657 93.8418 93.9537 94.6638 95.2749 95.3208 96.1438 96.4959 96.6029 97.2070 97.3661 97.4468 97.8053 98.9484 100.0904 100.2367 102.3114 102.8679 103.0472 104.5619 105.7504 105.9485 106.5407 107.5855 108.2956 108.3582 110.3474 110.5664 113.0764 113.4582 113.8421 114.8246 114.9297 115.3162 115.8075 116.2687 116.4736 116.5811 117.0946 118.1379 119.0056 119.7805 121.0069 124.7123 125.9742 126.2047 126.2517 126.5264 127.6826 127.7407 127.9140 131.7878 132.0076 132.2238 133.2060 133.2884 135.5423 137.7017 139.7564 139.9564 141.1036 141.4566 142.5205 144.0401 144.7553 144.7737 145.5960 147.5985 151.6548 152.0156 154.6361 154.7739 155.7321 158.9806 160.4401 165.4468 171.6627 175.0690 175.4310 175.8591 176.1241 180.0901 183.4607 189.3715 189.4048 191.2598 196.1199 196.7836 201.0696 203.5889 204.5116 220.0652 220.8284 220.9096 220.9333 221.3900 221.5242 222.1947 222.3367 222.3604 222.7395 223.0690 223.3518 223.4456 224.2672 224.2744 224.8954 226.4859 226.9138 227.0717 227.4246 227.5242 228.8402 229.4123 229.6768 232.7193 293.4684 293.9906 294.3289 294.6555 295.0895 296.1059 296.7880 297.0090 297.2640 299.2975 308.4916 311.4552 312.6213 313.4005 315.2041 597.2554 620.7931 621.0775 622.2520 625.6198 635.4373 701.2932 712.1105 716.1261 718.9531 734.4088 889.8067 1199.2631 1203.0359 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl Cl O O N C C C C C C 0.006329 0.006324 -0.006272 -0.006283 -0.004160 -0.298564 -0.298555 0.405013 0.220873 -0.102717 -0.102762 0.109822 0.109918 -0.038965 0 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl Cl O O N C C C C C C 16.9937 16.9937 17.0063 17.0063 17.0042 8.2986 8.2986 6.5950 5.7791 6.1027 6.1028 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