Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl P O O O O C C C C H H H H H H H H 1 1 1 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 249.37316099999998 AuxInfo=1/0/N:11,12,9,10,1,2,3,7,8,5,6,4/E:(1,2)(5,6,7)(10,11)/CRV:9.1,12.4/rA:20nClClClP4OOOO1CCCCHHHHHHHH/rB:;;;s4;s4;;s4;s4s7;s1s2s3s9;s5;s6;s9;s7;s11;s11;s11;s12;s12;s12;/rC:.9941,1.9803,-.2506;3.0502,.1478,.5376;1.404,-.4496,-1.7499;-1.2632,-.7521,.1057;-1.8131,.6458,-.4316;-2.0388,-.9411,1.4821;.3594,.1962,2.0072;-1.3505,-1.8742,-.8571;.4443,-.4788,.7986;1.4082,.2689,-.1382;-2.0303,.9364,-1.8153;-3.433,-1.2678,1.4906;.8471,-1.4946,.907;.9936,-.1751,2.631;-1.259,1.6166,-2.1727;-3.001,1.4205,-1.9019;-2.0305,.0385,-2.4314;-4.0334,-.426,1.1443;-3.6968,-1.4897,2.5219;-3.645,-2.1426,.8752; 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 684 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 528 ENuc 1351.6256073301 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 1.885e-04 Time for diagonalization 0.097 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.043 sec Total time needed 0.141 sec 17 17 17 15 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 249.37316099999998 AuxInfo=1/0/N:11,12,9,10,1,2,3,7,8,5,6,4/E:(1,2)(5,6,7)(10,11)/CRV:9.1,12.4/rA:20nClClClP4OOOO1CCCCHHHHHHHH/rB:;;;s4;s4;;s4;s4s7;s1s2s3s9;s5;s6;s9;s7;s11;s11;s11;s12;s12;s12;/rC:.9941,1.9803,-.2506;3.0502,.1478,.5376;1.404,-.4496,-1.7499;-1.2632,-.7521,.1057;-1.8131,.6458,-.4316;-2.0388,-.9411,1.4821;.3594,.1962,2.0072;-1.3505,-1.8742,-.8571;.4443,-.4788,.7986;1.4082,.2689,-.1382;-2.0303,.9364,-1.8153;-3.433,-1.2678,1.4906;.8471,-1.4946,.907;.9936,-.1751,2.631;-1.259,1.6166,-2.1727;-3.001,1.4205,-1.9019;-2.0305,.0385,-2.4314;-4.0334,-.426,1.1443;-3.6967,-1.4897,2.5219;-3.645,-2.1426,.8752; 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" 249.37316099999998 AuxInfo=1/0/N:11,12,9,10,1,2,3,7,8,5,6,4/E:(1,2)(5,6,7)(10,11)/CRV:9.1,12.4/rA:20nClClClP4OOOO1CCCCHHHHHHHH/rB:;;;s4;s4;;s4;s4s7;s1s2s3s9;s5;s6;s9;s7;s11;s11;s11;s12;s12;s12;/rC:.9941,1.9803,-.2506;3.0502,.1478,.5376;1.404,-.4496,-1.7499;-1.2632,-.7521,.1057;-1.8131,.6458,-.4316;-2.0388,-.9411,1.4821;.3594,.1962,2.0072;-1.3505,-1.8742,-.8571;.4443,-.4788,.7986;1.4082,.2689,-.1382;-2.0303,.9364,-1.8153;-3.433,-1.2678,1.4906;.8471,-1.4946,.907;.9936,-.1751,2.631;-1.259,1.6166,-2.1727;-3.001,1.4205,-1.9019;-2.0305,.0385,-2.4314;-4.0334,-.426,1.1443;-3.6968,-1.4897,2.5219;-3.645,-2.1426,.8752; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl P O C H 2.3800 2.1200 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 1169 GEPOL Volume 1657.4812 GEPOL Surface-area 861.8575 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -2180.27538146 1351.62560733 -3531.90098879 -5699.53153782 2167.63054903 -0.02735171 -4355.92854888 2175.65316742 2.00212452 64.999968894121 64.999968894121 129.999937788241 -121.431754775635 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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193.9053 197.0895 198.7480 199.7845 201.8351 202.8387 205.5732 217.1738 221.4229 221.8552 222.1414 222.3915 222.8200 223.5679 223.9376 224.8122 225.3324 225.4706 225.9585 226.7023 227.7855 228.8010 228.9261 233.0003 238.2394 294.8322 295.0048 295.7559 296.4217 297.3009 297.4955 309.9781 310.9260 312.0546 463.8354 598.3522 628.4338 642.2742 642.9348 696.0627 699.8097 700.3028 1193.9264 1200.5762 1201.7319 1205.2817 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl P O O O O C C C C H H H H H H H H -0.044122 -0.059976 -0.034762 0.803446 -0.350785 -0.342785 -0.365274 -0.613990 0.038918 0.087117 -0.085238 -0.124497 0.145029 0.246688 0.095584 0.127067 0.113398 0.121815 0.126747 0.115621 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl P O O O O C C C C H H H H H H H H 17.0441 17.0600 17.0348 14.1966 8.3508 8.3428 8.3653 8.6140 5.9611 5.9129 6.0852 6.1245 0.8550 0.7533 0.9044 0.8729 0.8866 0.8782 0.8733 0.8844 17.0000 17.0000 17.0000 15.0000 8.0000 8.0000 8.0000 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