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:1.8013,.2099,-1.5168;2.6729,.2432,1.214;1.1717,-2.0059,.2168;-1.4814,-.0466,-.3338;-2.5614,.9397,.3055;-1.9557,-1.4593,.2177;.1852,1.8177,.3951;-1.3663,-.0325,-1.8055;.065,.4428,.5776;1.3557,-.2511,.1226;-2.8313,2.2487,-.2055;-2.1879,-1.7694,1.5938;-.0798,.1747,1.6321;.4035,2.2416,1.2326;-3.9107,2.3536,-.2953;-2.3848,2.4144,-1.1848;-2.4572,2.9966,.4903;-2.7723,-2.6859,1.6161;-2.7467,-.9855,2.1042;-1.2479,-1.9425,2.1184; 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 1349.4950888478 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 2.142e-04 Time for diagonalization 0.090 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.042 sec Total time needed 0.134 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:1.8013,.2099,-1.5168;2.6729,.2432,1.214;1.1717,-2.0059,.2168;-1.4814,-.0466,-.3338;-2.5614,.9397,.3055;-1.9557,-1.4593,.2177;.1852,1.8177,.3951;-1.3663,-.0325,-1.8055;.065,.4428,.5776;1.3557,-.2511,.1226;-2.8313,2.2487,-.2055;-2.1879,-1.7694,1.5938;-.0798,.1747,1.6321;.4035,2.2416,1.2326;-3.9107,2.3536,-.2953;-2.3848,2.4144,-1.1848;-2.4572,2.9966,.4903;-2.7723,-2.6859,1.6161;-2.7467,-.9855,2.1042;-1.2479,-1.9425,2.1184; 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:1.8013,.2099,-1.5168;2.6729,.2432,1.214;1.1717,-2.0059,.2168;-1.4814,-.0466,-.3338;-2.5614,.9397,.3055;-1.9557,-1.4593,.2177;.1852,1.8177,.3951;-1.3663,-.0325,-1.8055;.065,.4428,.5776;1.3557,-.2511,.1226;-2.8313,2.2487,-.2055;-2.1879,-1.7694,1.5938;-.0798,.1747,1.6321;.4035,2.2416,1.2326;-3.9107,2.3536,-.2953;-2.3848,2.4144,-1.1848;-2.4572,2.9966,.4903;-2.7723,-2.6859,1.6161;-2.7467,-.9855,2.1042;-1.2479,-1.9425,2.1184; 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 1152 GEPOL Volume 1663.3259 GEPOL Surface-area 867.0084 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -2180.27633744 1349.49508885 -3529.77142629 -5695.06709093 2165.29566464 -0.03439730 -4355.92359358 2175.64725614 2.00212768 64.999943680480 64.999943680480 129.999887360959 -121.432069466226 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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-524.4253 -524.2310 -522.6190 -285.0404 -282.3198 -281.1108 -281.0049 -261.1309 -261.0179 -260.9259 -199.9811 -199.8676 -199.7801 -199.7168 -199.7151 -199.6041 -199.6029 -199.5107 -199.5067 -184.0157 -133.7806 -133.7395 -133.6853 -32.9535 -32.2163 -31.5883 -29.7929 -29.2012 -26.1737 -26.0526 -23.7164 -22.8157 -22.2274 -19.9578 -18.5651 -18.2241 -17.1299 -16.9697 -16.5016 -15.9511 -15.7516 -15.4487 -15.2943 -14.8698 -14.7989 -13.9389 -13.1196 -12.5727 -12.5260 -12.4124 -12.3591 -12.0475 -11.7517 -11.6422 -11.4126 -11.3939 -11.1889 -11.0756 -10.8693 -10.4893 1.3818 2.2005 2.4195 2.9982 3.5908 3.8042 4.0601 4.4105 4.6296 5.3214 5.3951 5.6369 5.9126 6.0046 6.1001 6.2075 6.4474 6.7050 7.2073 7.4178 7.8583 7.9880 8.1685 8.5307 8.6523 8.9065 8.9363 9.2066 9.5084 9.6138 9.6953 10.1344 10.2596 10.7011 10.9369 11.0595 11.4931 11.5715 11.6278 11.7112 12.0411 12.2953 12.3138 12.5978 12.7217 12.8152 13.0976 13.2911 13.4466 13.6083 13.8054 14.0498 14.4099 14.4978 14.7097 14.8495 14.9155 15.0660 15.3974 15.5041 15.6263 15.7903 15.9904 16.4915 16.7165 17.2566 17.9031 18.0551 18.5335 19.0671 19.0800 19.3812 19.6149 19.6778 20.1647 20.5591 20.8236 21.0696 21.2135 21.4875 21.6713 22.0122 22.4458 22.5485 22.6037 23.1802 23.6917 24.1579 24.4879 24.7768 25.2184 25.3242 25.5000 26.1396 26.6894 26.7917 27.1739 27.3119 27.8375 28.1140 28.5225 28.5933 29.1299 29.4750 29.8092 30.0944 30.4221 30.5739 30.8562 31.0082 31.4701 31.7127 31.9276 32.2481 32.5220 32.6993 33.2835 33.3758 34.0431 34.1683 34.7004 35.0158 35.3514 35.8107 36.1788 36.4562 36.6466 37.0645 37.5328 37.9786 38.2308 38.9979 39.6417 39.8220 40.5008 40.9172 40.9442 41.2505 41.6053 42.1870 42.2407 42.5378 43.0718 43.3135 43.7332 44.2358 44.4115 44.5703 44.9240 45.8456 46.1219 46.8607 47.5756 47.9529 48.8031 49.0072 49.5012 49.6509 49.9415 50.3022 50.4363 50.8807 50.9951 51.1691 51.2024 51.4946 51.7586 52.0483 52.5105 52.6377 52.8173 52.9052 53.4017 54.0566 54.4000 54.8052 54.9961 55.3968 55.5667 55.7643 55.8826 56.4332 56.6653 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106.5857 106.9559 107.0288 107.6264 107.8132 108.3547 110.0393 110.1547 111.0434 111.7085 112.2170 112.5540 112.7546 113.1326 113.4057 113.5695 114.1551 114.5136 114.8716 115.3013 116.0154 116.7641 117.0964 117.6021 117.9407 118.3063 118.8414 119.2673 119.8230 121.6914 122.1093 124.5864 124.9985 125.3163 125.5917 125.9823 126.7327 127.6297 130.8108 132.4320 132.6825 133.0623 136.3619 136.7368 137.1457 137.5984 137.7860 137.9936 138.4632 138.6963 139.0204 139.6284 139.9183 140.1879 141.3468 142.1199 143.4367 143.6489 143.9873 144.3675 145.4213 145.9576 146.3355 146.6255 147.0010 147.4117 147.9255 148.1043 148.8344 149.3133 151.2002 151.5807 151.9735 152.1167 153.0338 153.3971 153.7224 154.6530 155.3274 155.6428 156.1930 157.0434 161.0383 161.8352 162.3334 163.1067 164.6331 165.6900 167.4404 168.4222 170.6131 170.7972 175.9415 176.8777 177.6056 177.9474 178.9722 181.8127 182.5495 183.0973 183.6408 184.7276 185.2165 186.6525 187.5128 189.1625 189.6630 190.6287 191.3274 191.9685 193.8209 194.0220 196.3160 198.6314 199.8518 202.1460 203.7205 205.7364 217.2419 221.4465 221.6459 222.1563 222.5567 222.6486 223.7169 224.1453 224.2756 225.3931 225.6536 225.7932 226.7009 227.7671 228.8238 228.8704 232.8096 238.6936 294.6299 295.2039 295.3733 296.6751 296.8470 297.5654 310.0366 310.6477 312.0456 463.9795 597.5285 628.6832 642.4814 643.2584 696.1179 698.6620 699.9300 1194.9620 1201.3864 1201.5872 1203.9583 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 -0.036312 -0.064201 -0.044136 0.826992 -0.354275 -0.337555 -0.378394 -0.602977 -0.031649 0.109773 -0.097451 -0.102986 0.161750 0.254560 0.123451 0.112364 0.109698 0.131049 0.123214 0.097086 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 17.0363 17.0642 17.0441 14.1730 8.3543 8.3376 8.3784 8.6030 6.0316 5.8902 6.0975 6.1030 0.8383 0.7454 0.8765 0.8876 0.8903 0.8690 0.8768 0.9029 17.0000 17.0000 17.0000 15.0000 8.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0363 -0.0642 -0.0441 0.8270 -0.3543 -0.3376 -0.3784 -0.6030 -0.0316 0.1098 -0.0975 -0.1030 0.1617 0.2546 0.1235 0.1124 0.1097 0.1310 0.1232 0.0971 1.2627 1.2316 1.2622 5.3804 2.0714 2.0735 2.0424 2.0081 3.9462 4.4753 3.8509 3.8478 0.9983 0.9960 0.9906 1.0021 0.9932 0.9892 0.9941 0.9951 1.2627 1.2316 1.2622 5.3804 2.0714 2.0735 2.0424 2.0081 3.9462 4.4753 3.8509 3.8478 0.9983 0.9960 0.9906 1.0021 0.9932 0.9892 0.9941 0.9951 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.1747 1.1214 1.1321 1.1583 1.1990 1.9591 0.8665 0.8685 0.8615 0.9970 0.9601 0.9676 0.9594 0.9802 0.9744 0.9802 0.9783 0.9761 0.9756 0 9 1 9 2 9 3 4 3 5 3 7 3 8 4 10 5 11 6 8 6 13 8 9 8 12 10 14 10 15 10 16 11 17 11 18 11 19 -0.009884553 -2180.286221993349 -20.64198 19.96568 -0.67630 6.67154 -5.78143 0.89011 7.58328 -4.40724 3.17604 3.36704 8.55833