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:2.74,1.0255,-.9932;2.0884,.4283,1.7441;2.1654,-1.6849,-.2212;-1.7687,.9861,-1.1417;-2.8497,-.7225,.6656;-.5874,-.5052,.5223;-.1172,1.0355,-1.1234;.2868,.2104,-.2148;-4.1384,-.306,.1658;-1.7856,-.1958,.1369;1.7571,.0168,.0534;-5.2045,-1.0394,.9313;-4.2391,.7751,.3015;-4.1971,-.5397,-.9013;-5.1252,-2.1181,.8001;-5.1696,-.8061,1.995;-6.1776,-.7274,.5524; 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 1150.0097642171 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 1.486e-04 Time for diagonalization 0.085 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.036 sec Total time needed 0.122 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:2.74,1.0255,-.9932;2.0884,.4283,1.7441;2.1654,-1.6849,-.2212;-1.7687,.9861,-1.1417;-2.8497,-.7225,.6656;-.5874,-.5052,.5223;-.1172,1.0355,-1.1234;.2868,.2104,-.2148;-4.1384,-.306,.1658;-1.7856,-.1958,.1369;1.7571,.0168,.0534;-5.2045,-1.0394,.9313;-4.2391,.7751,.3015;-4.1971,-.5397,-.9013;-5.1252,-2.1181,.8001;-5.1696,-.8061,1.995;-6.1776,-.7274,.5524; 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:2.74,1.0255,-.9932;2.0884,.4283,1.7441;2.1654,-1.6849,-.2212;-1.7687,.9861,-1.1417;-2.8497,-.7225,.6656;-.5874,-.5052,.5223;-.1172,1.0355,-1.1234;.2868,.2104,-.2148;-4.1384,-.306,.1658;-1.7856,-.1958,.1369;1.7571,.0168,.0534;-5.2045,-1.0394,.9313;-4.2391,.7751,.3015;-4.1971,-.5397,-.9013;-5.1252,-2.1181,.8001;-5.1696,-.8061,1.995;-6.1776,-.7274,.5524; 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 945 GEPOL Volume 1786.3649 GEPOL Surface-area 915.2163 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.1s -2157.13212796 1150.00976422 -3307.14189218 -5260.03477886 1952.89288668 -0.01424235 -4310.15672200 2153.02459404 2.00190780 62.000016067333 62.000016067333 124.000032134666 -117.779077949215 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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-11.8084 -11.7351 -11.5760 -11.5209 -11.0390 -10.7682 -10.7304 -9.7914 0.6878 1.2727 1.7785 1.8612 2.4999 3.3166 3.9015 4.0345 4.2799 4.8880 5.1085 5.3819 5.5396 5.9934 6.1422 6.5117 6.5349 6.9876 7.4011 7.7978 8.0433 8.3046 8.4834 8.5857 8.5964 8.9555 9.1511 9.3301 9.4804 9.5705 9.6117 9.8046 10.3553 10.4124 10.7746 11.0405 11.1423 11.3473 11.6943 11.8688 11.9329 12.0402 12.3259 12.3664 12.3871 12.7318 12.8746 12.9550 13.1216 13.4015 13.5538 13.6689 13.9181 14.0760 14.0804 14.3268 14.8001 15.0162 15.2890 15.5906 15.8816 15.9265 16.2471 16.4104 16.5701 17.4150 17.4378 17.5404 18.0449 18.7398 18.9193 19.1011 19.1255 19.2979 19.7441 19.7774 20.2051 20.5288 20.9749 21.3187 22.0179 22.2008 22.4065 22.8689 23.2113 23.4432 23.6344 23.6462 23.8822 24.5426 24.7371 24.9894 25.7669 26.4198 26.5805 27.1904 27.4538 28.0387 28.2672 28.3615 29.2820 29.6427 30.0484 30.5491 30.6356 31.4697 31.5782 31.6791 32.1955 32.5863 32.8330 33.1219 33.4333 33.5073 33.5593 33.9912 34.4647 35.0095 35.5956 35.6462 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152.6296 152.7545 153.6995 155.4115 156.1359 157.3810 157.5070 157.9052 163.1019 164.2650 166.6247 166.8129 167.9687 176.4630 180.9739 183.9019 185.4197 185.8498 186.2299 188.5552 191.1645 192.3184 199.6647 203.6651 206.4023 220.5813 221.4910 221.5069 221.6049 222.2562 222.9383 223.9124 224.0048 224.7414 225.3491 225.5096 226.2306 227.5359 227.6488 228.8066 242.9433 256.5049 259.5208 294.2257 294.5383 294.8237 295.6576 296.3347 296.5536 308.8840 310.2585 311.9470 550.2927 599.2655 629.7912 635.8548 639.4032 646.4550 693.4360 696.8893 700.6866 879.2413 885.8251 1209.4624 -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 -0.020933 -0.042442 -0.042595 0.168390 -0.247752 -0.343595 -0.286164 0.129231 0.024031 0.282484 0.120535 -0.257468 0.117206 0.118578 0.093792 0.093837 0.092864 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 17.0209 17.0424 17.0426 15.8316 8.2478 7.3436 7.2862 5.8708 5.9760 5.7175 5.8795 6.2575 0.8828 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