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:1.8409,-1.7082,.5997;1.7972,-.1773,-1.8458;2.8741,.9777,.5596;-1.5617,1.7061,1.0989;-3.106,-.1197,-.0128;-.7966,-.3281,-.1907;.0716,1.4862,.9315;.2511,.4055,.2498;-3.3078,-1.3364,-.7758;-1.8836,.2591,.1987;1.6358,-.0859,-.0834;-4.7892,-1.5599,-.8951;-2.8405,-1.2168,-1.7545;-2.8174,-2.1606,-.2555;-5.2817,-.7436,-1.4234;-4.9559,-2.4736,-1.4661;-5.2607,-1.6865,.0794; 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 1154.9525833936 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 1.597e-04 Time for diagonalization 0.072 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.039 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:1.8409,-1.7082,.5997;1.7972,-.1773,-1.8458;2.8741,.9777,.5596;-1.5617,1.7061,1.0989;-3.106,-.1197,-.0128;-.7966,-.3281,-.1907;.0716,1.4862,.9315;.2511,.4055,.2498;-3.3078,-1.3364,-.7758;-1.8836,.2591,.1987;1.6358,-.0859,-.0834;-4.7892,-1.5599,-.8951;-2.8405,-1.2168,-1.7545;-2.8174,-2.1606,-.2555;-5.2817,-.7436,-1.4234;-4.9559,-2.4736,-1.4661;-5.2607,-1.6865,.0794; 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:1.8409,-1.7082,.5997;1.7972,-.1773,-1.8458;2.8741,.9777,.5596;-1.5617,1.7061,1.0989;-3.106,-.1197,-.0128;-.7966,-.3281,-.1907;.0716,1.4862,.9315;.2511,.4055,.2498;-3.3078,-1.3364,-.7758;-1.8836,.2591,.1987;1.6358,-.0859,-.0834;-4.7892,-1.5599,-.8951;-2.8405,-1.2168,-1.7545;-2.8174,-2.1606,-.2555;-5.2817,-.7436,-1.4234;-4.9559,-2.4736,-1.4661;-5.2607,-1.6865,.0794; 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 1793.7320 GEPOL Surface-area 929.0426 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.1s -2157.13381616 1154.95258339 -3312.08639956 -5269.92010264 1957.83370308 -0.00963010 -4310.17277008 2153.03895392 2.00190190 62.000009731520 62.000009731520 124.000019463039 -117.780859376682 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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-11.8538 -11.7150 -11.5828 -11.5768 -11.0572 -10.8762 -10.7595 -9.6622 0.6682 1.2704 1.8055 1.9427 2.5018 3.4230 3.9515 3.9838 4.2296 4.9467 5.1461 5.5397 5.6103 5.9995 6.0662 6.5211 6.7874 7.4273 7.4457 7.6039 8.0248 8.1242 8.3436 8.5168 8.8224 8.8524 9.1251 9.2866 9.4325 9.6158 9.6522 9.9087 10.2145 10.4250 10.5723 10.8236 11.0321 11.4763 11.5943 11.7240 11.7962 11.9980 12.2136 12.2373 12.5782 12.9014 13.0001 13.1572 13.3528 13.4172 13.5610 13.6438 13.6991 14.0671 14.3031 14.5461 14.6252 15.1143 15.5476 15.5853 15.5999 15.6566 15.7544 16.3465 16.5985 17.3123 17.6942 17.7607 18.1703 18.6618 19.0848 19.2154 19.2304 19.6361 19.7027 20.1792 20.2848 20.6694 20.7452 21.8942 21.9726 22.3527 22.4607 23.0470 23.0484 23.2000 23.3117 24.0275 24.2819 24.3786 24.5046 24.7417 25.1090 26.0503 26.6094 27.0917 27.2041 27.6213 28.1432 28.6049 29.2729 29.7647 30.0015 30.5285 30.9187 31.4804 31.9045 31.9087 31.9463 32.7641 32.7890 33.1487 33.4364 33.5358 34.1892 34.2689 34.5062 35.4315 35.5623 36.0398 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84.0435 84.4032 84.4088 84.8298 85.0494 85.8987 86.3000 86.7036 86.9502 87.0591 87.6556 87.9787 88.3189 89.4284 89.5571 89.7759 90.6926 91.0149 91.2241 92.1746 92.4518 92.9691 93.1946 93.3804 93.8150 94.6179 95.7552 95.9871 96.5311 97.3317 97.5549 98.0792 98.7792 98.8628 99.6168 100.3056 101.3118 101.6393 101.6645 102.4415 102.6402 102.9647 103.2512 104.4846 104.8068 105.1472 105.6155 105.7428 106.4522 106.7963 107.2035 107.4746 107.6696 108.1666 109.0944 110.3642 110.8121 111.1920 111.6861 111.8211 112.0870 112.5551 113.4470 113.7100 114.3164 114.8628 115.8077 116.2612 117.1014 117.1915 117.5175 119.0637 119.0747 120.1225 121.0836 121.3585 121.5679 122.9641 124.7474 126.3926 126.9727 127.5851 128.7232 129.2046 131.6193 132.2061 132.3060 133.1967 133.2826 133.9976 134.6742 135.4499 135.5732 136.2499 137.6189 137.8655 138.7873 139.0412 141.0273 141.5219 142.4542 143.3496 144.2309 144.5063 145.1809 146.2743 147.9760 148.0433 148.0828 148.2182 149.0978 150.0500 150.2461 150.6314 150.9626 152.3818 152.7573 153.2587 155.7503 156.4686 157.3221 157.5729 158.3803 162.9596 163.2199 165.1335 167.7716 168.7026 176.0477 180.9426 184.9814 185.1808 185.9322 186.5606 188.7836 191.0010 192.1194 200.6194 203.6654 206.8333 220.5762 221.4836 221.5025 221.6098 222.2356 222.9314 223.7870 223.9796 224.7406 225.3086 225.4988 226.2305 227.4887 227.6416 228.7782 242.8333 256.1570 259.7198 294.2228 294.5272 294.8814 295.7793 296.3377 296.5123 308.8750 310.2650 311.8296 551.2553 599.2362 630.1002 635.8492 640.3009 646.3751 693.4034 696.8046 700.6913 878.8286 885.2974 1208.7789 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 -0.043736 -0.043733 -0.019782 0.176589 -0.266357 -0.362094 -0.274752 0.111360 0.050564 0.309644 0.120827 -0.244723 0.107104 0.107107 0.090241 0.091266 0.090476 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 17.0437 17.0437 17.0198 15.8234 8.2664 7.3621 7.2748 5.8886 5.9494 5.6904 5.8792 6.2447 0.8929 0.8929 0.9098 0.9087 0.9095 17.0000 17.0000 17.0000 16.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0437 -0.0437 -0.0198 0.1766 -0.2664 -0.3621 -0.2748 0.1114 0.0506 0.3096 0.1208 -0.2447 0.1071 0.1071 0.0902 0.0913 0.0905 1.2366 1.2367 1.2698 2.6724 2.1654 3.0286 2.9708 4.2140 3.7967 4.1700 4.5708 3.9650 0.9963 0.9964 1.0039 1.0057 1.0041 1.2366 1.2367 1.2698 2.6724 2.1654 3.0286 2.9708 4.2140 3.7967 4.1700 4.5708 3.9650 0.9963 0.9964 1.0039 1.0057 1.0041 -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 1.1612 1.1613 1.1955 1.1479 0.1248 1.2679 0.8200 1.2667 1.3280 1.5441 1.7147 1.0022 0.9797 0.9786 0.9785 0.9896 0.9844 0.9899 0 10 1 10 2 10 3 6 3 7 3 9 4 8 4 9 5 7 5 9 6 7 7 10 8 11 8 12 8 13 11 14 11 15 11 16 -0.006202853 -2157.140019014795 -28.60020 26.66695 -1.93325 -6.59709 5.92272 -0.67437 -3.63011 3.23936 -0.39074 2.08445 5.29825