Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl S O N N C C C C C H H H H H 1 1 1 2 3 4 4 5 5 5 5 5 6 6 6 6 6 242.49029999999993 AuxInfo=1/0/N:12,9,8,10,11,1,2,3,6,7,5,4/E:(6,7,8)/CRV:3.3,4.3,9.2,10.2/rA:17nClClClSON2N2C3CC3CCHHHHH/rB:;;;;;s4;s6s7;s5;s4s5s6;s1s2s3s8;s9;s9;s9;s12;s12;s12;/rC:1.7903,-.9192,-1.6166;2.8403,.9828,.2725;1.5751,-1.4246,1.2155;-1.5312,2.1369,.17;-3.1802,.135,-.2952;-.8889,-.2753,-.2198;.0853,1.768,.2072;.1982,.5009,-.0108;-3.4819,-1.2675,-.5064;-1.9379,.481,-.1497;1.5482,-.1653,-.0312;-3.4016,-2.0613,.7734;-4.4959,-1.2584,-.9;-2.8186,-1.665,-1.2756;-2.3876,-2.1134,1.1683;-4.0588,-1.6503,1.5398;-3.7286,-3.0814,.568; 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 651 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 124 Dim 486 ENuc 1169.1576201477 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 1.610e-04 Time for diagonalization 0.074 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.037 sec Total time needed 0.113 sec 17 17 17 16 8 7 7 6 6 6 6 6 1 1 1 1 1 242.49029999999993 AuxInfo=1/0/N:12,9,8,10,11,1,2,3,6,7,5,4/E:(6,7,8)/CRV:3.3,4.3,9.2,10.2/rA:17nClClClSON2N2C3CC3CCHHHHH/rB:;;;;;s4;s6s7;s5;s4s5s6;s1s2s3s8;s9;s9;s9;s12;s12;s12;/rC:1.7903,-.9192,-1.6166;2.8403,.9828,.2725;1.5751,-1.4246,1.2155;-1.5312,2.1369,.17;-3.1802,.135,-.2952;-.8889,-.2753,-.2198;.0853,1.768,.2072;.1982,.5009,-.0108;-3.4819,-1.2675,-.5064;-1.9379,.481,-.1497;1.5482,-.1653,-.0312;-3.4016,-2.0613,.7734;-4.4959,-1.2584,-.9;-2.8186,-1.665,-1.2756;-2.3876,-2.1134,1.1683;-4.0588,-1.6503,1.5398;-3.7286,-3.0814,.568; 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" 242.49029999999993 AuxInfo=1/0/N:12,9,8,10,11,1,2,3,6,7,5,4/E:(6,7,8)/CRV:3.3,4.3,9.2,10.2/rA:17nClClClSON2N2C3CC3CCHHHHH/rB:;;;;;s4;s6s7;s5;s4s5s6;s1s2s3s8;s9;s9;s9;s12;s12;s12;/rC:1.7903,-.9192,-1.6166;2.8403,.9828,.2725;1.5751,-1.4246,1.2155;-1.5312,2.1369,.17;-3.1802,.135,-.2952;-.8889,-.2753,-.2198;.0853,1.768,.2072;.1982,.5009,-.0108;-3.4819,-1.2675,-.5064;-1.9379,.481,-.1497;1.5482,-.1653,-.0312;-3.4016,-2.0613,.7734;-4.4959,-1.2584,-.9;-2.8186,-1.665,-1.2756;-2.3876,-2.1134,1.1683;-4.0588,-1.6503,1.5398;-3.7286,-3.0814,.568; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S O N C H 2.3800 2.4900 1.6280 1.8900 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 966 GEPOL Volume 1792.3724 GEPOL Surface-area 921.9010 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.1s -2157.13238692 1169.15762015 -3326.29000707 -5298.34766570 1972.05765863 -0.00911911 -4310.16777847 2153.03539154 2.00190289 61.999989681695 61.999989681695 123.999979363389 -117.781305151589 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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-11.8533 -11.6977 -11.5716 -11.5581 -11.0544 -10.8510 -10.7484 -9.6467 0.6703 1.2688 1.7995 1.9284 2.5012 3.5508 3.8965 3.9882 4.3915 4.6218 4.9893 5.5383 5.6729 5.8173 6.2286 6.3649 6.8973 7.3001 7.6165 7.7740 8.0525 8.2082 8.3186 8.6075 8.7413 8.8826 9.2413 9.4316 9.4482 9.5588 9.6937 9.9035 10.1014 10.4424 10.7152 10.9308 11.0679 11.4392 11.6309 11.6811 11.8781 12.0854 12.1807 12.3137 12.5238 12.7052 13.0327 13.1635 13.3815 13.5221 13.6140 13.6747 13.9779 14.2540 14.5376 14.6369 14.7664 14.9997 15.4975 15.5273 15.6394 15.8671 16.2856 16.3707 16.7169 17.1997 17.5420 17.6821 18.0497 18.9607 19.1030 19.1898 19.3614 19.5493 20.0427 20.3874 20.6046 20.6610 20.9680 21.6049 21.9521 22.0803 22.5283 22.9910 23.1446 23.3323 23.6400 24.0566 24.2903 24.3831 24.7329 25.1012 25.2898 26.0473 26.6086 27.4239 27.5372 27.9525 28.2989 28.8743 29.1649 29.8887 30.0602 30.6565 31.2069 31.4448 31.6052 31.9724 32.1479 32.6038 33.1547 33.2460 33.5328 33.7429 34.0580 34.2346 34.7985 35.5636 35.9736 36.1385 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151.8749 152.7871 153.5551 154.4259 156.4361 156.9579 157.6731 158.4653 162.6963 163.3753 164.7348 167.7461 168.9667 177.0506 181.5165 184.6879 185.1785 186.0601 186.2582 188.8001 191.6999 192.1942 200.2155 203.3967 206.6346 220.5962 221.4903 221.5278 221.6207 222.2541 222.9627 223.8114 223.9870 224.7445 225.3321 225.4978 226.2544 227.4861 227.6677 228.8029 242.8494 256.1772 259.6980 294.2514 294.5812 294.9264 295.8540 296.5104 296.5373 308.9153 310.2718 311.8378 550.7521 599.2914 630.0255 635.8732 639.1878 646.4781 693.5536 696.8707 700.7311 878.8653 885.4973 1207.9930 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl S O N N C C C C C H H H H H -0.043476 -0.020148 -0.043824 0.174568 -0.275429 -0.366848 -0.276270 0.112314 0.056087 0.319685 0.120449 -0.254090 0.117813 0.100523 0.089152 0.091585 0.097909 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl S O N N C C C C C H H H H H 17.0435 17.0201 17.0438 15.8254 8.2754 7.3668 7.2763 5.8877 5.9439 5.6803 5.8796 6.2541 0.8822 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