Orca 4.2.1 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 Cl Cl O O O C C C C C C C C C C H H H H H H H H H H 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 239.01119999999986 AuxInfo=1/0/N:6,8,14,12,7,13,15,11,9,10,2,1,4,5,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25nClClOOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s6;s6;s3;s4s5s8;s1s9;s9;s11;s12;s2s13s14;s6;s6;s7;s7;s8;s8;s12;s13;s14;s4;/rC:-.0307,1.5895,1.5298;-4.5265,.1172,-1.0196;1.0363,-.8575,.5133;3.412,1.2351,.894;2.5566,1.37,-1.1598;3.242,-1.7014,.339;1.7826,-1.9822,.065;3.8145,-.5872,-.5394;-.2345,-.7086,.1315;3.1793,.759,-.3262;-.8863,.4574,.5478;-.9517,-1.6191,-.6387;-2.199,.7157,.2038;-2.2688,-1.3684,-.9959;-2.8835,-.2039,-.5765;3.7967,-2.6173,.1278;3.3934,-1.4863,1.3988;1.4536,-2.883,.5923;1.6318,-2.1448,-1.0074;3.7048,-.8522,-1.5914;4.8851,-.495,-.3386;-.4991,-2.5431,-.971;-2.6773,1.6254,.5397;-2.8015,-2.0902,-1.5995;2.9673,2.0886,1.0033; 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 Number of auxiliary basis functions 849 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 128 Dim 627 ENuc 1214.4219739355 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 8.358e-06 Time for diagonalization 0.124 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.100 sec Total time needed 0.225 sec 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 239.01119999999986 AuxInfo=1/0/N:6,8,14,12,7,13,15,11,9,10,2,1,4,5,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25nClClOOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s6;s6;s3;s4s5s8;s1s9;s9;s11;s12;s2s13s14;s6;s6;s7;s7;s8;s8;s12;s13;s14;s4;/rC:-.0307,1.5895,1.5298;-4.5265,.1172,-1.0196;1.0363,-.8575,.5133;3.412,1.2351,.894;2.5566,1.37,-1.1598;3.242,-1.7014,.339;1.7826,-1.9822,.065;3.8145,-.5872,-.5394;-.2345,-.7086,.1315;3.1793,.759,-.3262;-.8863,.4574,.5478;-.9517,-1.6191,-.6387;-2.199,.7157,.2038;-2.2688,-1.3684,-.9959;-2.8835,-.2039,-.5765;3.7967,-2.6173,.1278;3.3934,-1.4863,1.3988;1.4536,-2.883,.5923;1.6318,-2.1448,-1.0074;3.7048,-.8522,-1.5914;4.8851,-.495,-.3386;-.4991,-2.5431,-.971;-2.6773,1.6254,.5397;-2.8015,-2.0902,-1.5995;2.9673,2.0886,1.0033; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 239.01119999999986 AuxInfo=1/0/N:6,8,14,12,7,13,15,11,9,10,2,1,4,5,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25nClClOOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s6;s6;s3;s4s5s8;s1s9;s9;s11;s12;s2s13s14;s6;s6;s7;s7;s8;s8;s12;s13;s14;s4;/rC:-.0307,1.5895,1.5298;-4.5265,.1172,-1.0196;1.0363,-.8575,.5133;3.412,1.2351,.894;2.5566,1.37,-1.1598;3.242,-1.7014,.339;1.7826,-1.9822,.065;3.8145,-.5872,-.5394;-.2345,-.7086,.1315;3.1793,.759,-.3262;-.8863,.4574,.5478;-.9517,-1.6191,-.6387;-2.199,.7157,.2038;-2.2688,-1.3684,-.9959;-2.8835,-.2039,-.5765;3.7967,-2.6173,.1278;3.3934,-1.4863,1.3988;1.4536,-2.883,.5923;1.6318,-2.1448,-1.0074;3.7048,-.8522,-1.5914;4.8851,-.495,-.3386;-.4991,-2.5431,-.971;-2.6773,1.6254,.5397;-2.8015,-2.0902,-1.5995;2.9673,2.0886,1.0033; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O C H 2.3800 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! ( 0.2s) GEPOL surface points 953 GEPOL Volume 1803.4695 GEPOL Surface-area 916.6994 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.2s -1533.27813880 1214.42197394 -2747.70011274 -4520.42496997 1772.72485723 -0.02434549 -3062.63759116 1529.35945235 2.00256231 63.999922037320 63.999922037320 127.999844074640 -100.035292537134 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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0.0000 0.0000 0.0000 0.0000 -2765.3948 -2765.3320 -524.6030 -524.5260 -523.0570 -283.3510 -281.8879 -281.5669 -281.4735 -281.1342 -280.3085 -280.1673 -280.0560 -279.8498 -279.7820 -260.6913 -260.6308 -199.5299 -199.4660 -199.2969 -199.2843 -199.2340 -199.2291 -33.5050 -32.8211 -30.9203 -28.0248 -27.0981 -25.8158 -25.2459 -23.6989 -23.4989 -22.3953 -20.7883 -19.8762 -19.2933 -18.9822 -17.9139 -16.8213 -16.5091 -16.2939 -16.1755 -15.9481 -15.2189 -15.1229 -14.7362 -14.5420 -14.2289 -13.8705 -13.5999 -13.3344 -13.1904 -12.7201 -12.5510 -12.4091 -11.8562 -11.6634 -11.5468 -11.3644 -11.1510 -11.0506 -10.2985 -9.4917 -8.4473 1.2048 1.6353 2.4796 2.5545 3.3474 3.7877 4.1028 4.3681 4.5199 4.5854 4.8395 4.9190 5.3528 5.6170 5.7834 5.9009 6.0189 6.2226 6.3566 6.6547 7.1488 7.3520 7.5171 7.6727 7.9668 8.0691 8.2481 8.5632 8.6562 8.7502 8.9429 9.0592 9.2157 9.4373 9.6203 9.8602 10.2649 10.4399 10.5220 10.6126 11.0233 11.1443 11.2097 11.3302 11.5216 11.7151 11.8884 12.0552 12.1909 12.2376 12.4210 12.4875 12.6902 13.0606 13.1727 13.3797 13.4003 13.4913 13.5418 13.7177 13.8705 14.1028 14.3412 14.4309 14.5357 14.6420 14.7272 14.8218 15.0205 15.1196 15.2075 15.7251 15.9953 16.0382 16.2651 16.6100 16.7802 17.0892 17.2454 17.5929 17.6964 17.9523 18.1729 18.4166 18.5687 18.6791 18.9944 19.1255 19.3344 19.6900 20.1535 20.2501 20.5209 20.9955 21.1814 21.4894 21.6398 22.0784 22.2975 22.4898 22.6263 22.7496 22.9612 23.0257 23.4861 23.8698 23.8920 24.3675 24.5073 24.6402 24.8960 25.1541 25.2652 25.6424 25.9272 26.1423 26.2521 26.6905 26.9178 27.2969 27.4394 27.6176 28.2913 28.5207 28.7411 28.9624 29.2429 29.6533 29.9438 30.0186 30.5647 30.6873 31.0069 31.2148 31.3792 31.6831 31.9759 32.0385 32.4673 32.7699 33.0564 33.3012 33.6329 33.9881 34.0832 34.5156 34.5620 34.8965 35.0852 35.5866 35.8986 36.2367 36.4622 36.7278 36.9658 37.4788 37.6137 37.9448 37.9823 38.3308 38.5419 38.7429 39.2494 39.5053 39.6308 39.8425 40.5225 40.6376 40.9131 41.0109 41.2128 41.6473 41.8689 42.2264 42.5766 42.8310 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83.1693 83.4154 83.5499 83.8017 84.1090 84.2933 84.6277 84.6513 85.1798 85.4047 85.6168 85.7207 86.5530 86.7204 86.8854 87.1411 87.3432 87.6837 87.8512 88.1704 88.2254 88.4016 88.8358 89.1350 89.2493 89.4974 89.6104 89.9768 90.4589 90.5037 90.9511 91.0828 91.8403 91.9334 91.9936 92.3575 92.5239 92.8111 93.1049 93.2993 93.4980 93.8323 93.9263 94.2185 94.7732 94.7885 94.9799 95.3189 95.3834 95.8537 96.2991 96.3927 96.6567 96.8438 97.3609 97.8580 98.0441 98.2308 98.3585 98.6272 98.8835 98.9915 99.5925 99.8940 100.1194 100.4696 101.1896 101.9164 102.1978 102.2746 102.5499 102.9999 103.1015 103.3149 103.6443 104.0563 104.2348 104.3225 104.5207 105.1402 105.4877 106.1727 106.5812 106.5898 106.6973 107.2697 107.3304 107.4437 107.6701 107.9438 108.3894 109.0736 109.5149 109.9652 110.1056 110.8042 111.2525 111.4335 111.6694 112.0519 112.3392 112.5843 113.1257 113.2677 114.0224 114.3410 114.5152 114.7929 114.9498 115.5064 115.9171 116.1876 116.4498 116.7214 116.9065 117.0231 117.2523 117.4810 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207.1756 207.8534 221.5317 222.5945 222.8687 223.3782 223.5629 223.6699 227.3591 228.0506 229.0441 230.3130 294.7630 295.3868 297.2625 298.7272 312.3251 313.1136 611.4004 622.9257 630.6835 632.3223 635.0187 636.9424 639.2690 641.4063 641.9870 650.6943 712.0201 715.1037 1197.2907 1201.7164 1214.5930 -0.0000000 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 Cl Cl O O O C C C C C C C C C C H H H H H H H H H H -0.088769 -0.097728 -0.304336 -0.297791 -0.439015 -0.124004 -0.020429 -0.113446 0.336336 0.372369 -0.053111 -0.220678 -0.090748 -0.165026 0.048022 0.090523 0.084035 0.124870 0.102840 0.082991 0.113055 0.143750 0.125582 0.144946 0.245766 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 Cl Cl O O O C C C C C C C C C C H H H H H H H H H H 17.0888 17.0977 8.3043 8.2978 8.4390 6.1240 6.0204 6.1134 5.6637 5.6276 6.0531 6.2207 6.0907 6.1650 5.9520 0.9095 0.9160 0.8751 0.8972 0.9170 0.8869 0.8562 0.8744 0.8551 0.7542 17.0000 17.0000 8.0000 8.0000 8.0000 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