Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1 1 2 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 416.1447031999997 AuxInfo=1/0/N:11,12,29,27,28,25,26,20,22,19,13,18,17,24,9,23,21,16,15,10,14,8,1,2,3,7,5,6,4/E:(1,2)(4,5)(6,7)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,16.3,17.3,19.3,21.3,26.1,27.1/rA:47nClClFOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s4s5s10;s1s2s13;s4;s16;s7s16;s17;s17;s6s19;s20;s3s21s22;s6;s24;s24;s25;s26;s27s28;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s19;s20;s22;s25;s26;s27;s28;s29;/rC:-5.5097,2.1332,-.3779;-5.4051,5.0161,-.4286;4.2044,-2.7376,-2.0158;.7719,1.7269,.6592;-.7714,.1715,.2143;2.5323,-3.75,-.2693;3.1393,2.1797,2.8966;-1.3904,2.1772,-2.1539;-2.437,2.2961,-1.0836;-.9697,2.377,-.7097;-1.1201,3.338,-3.0799;-1.2223,.836,-2.8238;-3.2515,3.5064,-.9204;-.3604,1.2948,.0802;-4.5433,3.5367,-.6193;1.5183,.7737,1.4061;2.2813,-.1684,.5073;2.4264,1.573,2.2316;2.0446,-1.5338,.5976;3.1725,.3338,-.4317;2.7163,-2.4085,-.2425;3.828,-.5336,-1.2911;3.5926,-1.8869,-1.1876;2.1986,-4.4453,.8641;2.7943,-4.1983,2.0942;1.2753,-5.4693,.7124;2.4398,-4.9829,3.1828;.9421,-6.2538,1.8066;1.5156,-6.01,3.0469;-2.9212,1.3614,-.8237;-.586,3.3653,-.4834;-.131,3.2349,-3.5292;-1.8515,3.3606,-3.8899;-1.1474,4.3039,-2.577;-.1862,.6845,-3.1329;-1.5126,-.0021,-2.1944;-1.8415,.7981,-3.7217;-2.7604,4.4646,-1.0411;.8715,.2111,2.0871;1.3323,-1.9103,1.3211;3.3631,1.3971,-.5063;4.5222,-.1624,-2.0338;3.5277,-3.4104,2.2118;.8293,-5.653,-.2572;2.8983,-4.7897,4.1441;.225,-7.0554,1.6851;1.2479,-6.6185,3.9005; 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 1623 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 224 Dim 1173 ENuc 2865.3181018036 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 8.086e-06 Time for diagonalization 0.452 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.416 sec Total time needed 0.884 sec 17 17 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 416.1447031999997 AuxInfo=1/0/N:11,12,29,27,28,25,26,20,22,19,13,18,17,24,9,23,21,16,15,10,14,8,1,2,3,7,5,6,4/E:(1,2)(4,5)(6,7)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,16.3,17.3,19.3,21.3,26.1,27.1/rA:47nClClFOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s4s5s10;s1s2s13;s4;s16;s7s16;s17;s17;s6s19;s20;s3s21s22;s6;s24;s24;s25;s26;s27s28;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s19;s20;s22;s25;s26;s27;s28;s29;/rC:-5.5097,2.1332,-.3779;-5.4051,5.0161,-.4286;4.2044,-2.7376,-2.0158;.7719,1.7269,.6592;-.7714,.1715,.2143;2.5323,-3.75,-.2693;3.1393,2.1797,2.8966;-1.3904,2.1772,-2.1539;-2.437,2.2961,-1.0836;-.9697,2.377,-.7097;-1.1201,3.338,-3.0799;-1.2223,.836,-2.8238;-3.2515,3.5064,-.9204;-.3604,1.2948,.0802;-4.5433,3.5367,-.6193;1.5183,.7737,1.4061;2.2813,-.1684,.5073;2.4264,1.573,2.2316;2.0446,-1.5338,.5976;3.1725,.3338,-.4317;2.7163,-2.4085,-.2425;3.828,-.5336,-1.2911;3.5926,-1.8869,-1.1876;2.1986,-4.4453,.8641;2.7943,-4.1983,2.0942;1.2753,-5.4693,.7124;2.4398,-4.9829,3.1828;.9421,-6.2538,1.8066;1.5156,-6.01,3.0469;-2.9212,1.3614,-.8237;-.586,3.3654,-.4834;-.131,3.2349,-3.5292;-1.8515,3.3606,-3.8899;-1.1474,4.3039,-2.577;-.1862,.6845,-3.1329;-1.5126,-.0021,-2.1944;-1.8415,.7981,-3.7217;-2.7604,4.4646,-1.0411;.8715,.2111,2.0871;1.3323,-1.9103,1.3211;3.3631,1.3971,-.5063;4.5222,-.1624,-2.0338;3.5277,-3.4104,2.2118;.8293,-5.653,-.2572;2.8983,-4.7897,4.1441;.225,-7.0554,1.6851;1.2479,-6.6185,3.9005; 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" 416.1447031999997 AuxInfo=1/0/N:11,12,29,27,28,25,26,20,22,19,13,18,17,24,9,23,21,16,15,10,14,8,1,2,3,7,5,6,4/E:(1,2)(4,5)(6,7)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,16.3,17.3,19.3,21.3,26.1,27.1/rA:47nClClFOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s4s5s10;s1s2s13;s4;s16;s7s16;s17;s17;s6s19;s20;s3s21s22;s6;s24;s24;s25;s26;s27s28;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s19;s20;s22;s25;s26;s27;s28;s29;/rC:-5.5097,2.1332,-.3779;-5.4051,5.0161,-.4286;4.2044,-2.7376,-2.0158;.7719,1.7269,.6592;-.7714,.1715,.2143;2.5323,-3.75,-.2693;3.1393,2.1797,2.8966;-1.3904,2.1772,-2.1539;-2.437,2.2961,-1.0836;-.9697,2.377,-.7097;-1.1201,3.338,-3.0799;-1.2223,.836,-2.8238;-3.2515,3.5064,-.9204;-.3604,1.2948,.0802;-4.5433,3.5367,-.6193;1.5183,.7737,1.4061;2.2813,-.1684,.5073;2.4264,1.573,2.2316;2.0446,-1.5338,.5976;3.1725,.3338,-.4317;2.7163,-2.4085,-.2425;3.828,-.5336,-1.2911;3.5926,-1.8869,-1.1876;2.1986,-4.4453,.8641;2.7943,-4.1983,2.0942;1.2753,-5.4693,.7124;2.4398,-4.9829,3.1828;.9421,-6.2538,1.8066;1.5156,-6.01,3.0469;-2.9212,1.3614,-.8237;-.586,3.3653,-.4834;-.131,3.2349,-3.5292;-1.8515,3.3606,-3.8899;-1.1474,4.3039,-2.577;-.1862,.6845,-3.1329;-1.5126,-.0021,-2.1944;-1.8415,.7981,-3.7217;-2.7604,4.4646,-1.0411;.8715,.2111,2.0871;1.3323,-1.9103,1.3211;3.3631,1.3971,-.5063;4.5222,-.1624,-2.0338;3.5277,-3.4104,2.2118;.8293,-5.653,-.2572;2.8983,-4.7897,4.1441;.225,-7.0554,1.6851;1.2479,-6.6185,3.9005; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 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 2763 GEPOL Volume 3028.2532 GEPOL Surface-area 1684.9714 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -2149.93906185 2865.31810180 -5015.25716366 -8643.73879606 3628.48163240 -0.03234876 -4293.41073414 2143.47167228 2.00301725 112.000127747090 112.000127747090 224.000255494181 -159.161587584304 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 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12.9364 13.0730 13.1796 13.2334 13.4210 13.4531 13.5057 13.7275 13.8069 13.8244 13.9496 13.9835 14.0504 14.1502 14.2808 14.3214 14.3764 14.4572 14.5711 14.7283 14.7874 14.8394 15.0003 15.0682 15.1635 15.2386 15.3166 15.4487 15.5228 15.6758 15.7358 15.8094 15.9286 15.9481 16.0629 16.2598 16.3072 16.3355 16.4444 16.4716 16.5582 16.6434 16.7608 16.8140 17.1077 17.2102 17.3132 17.4548 17.4852 17.6998 17.7562 17.9447 18.0033 18.2333 18.4066 18.5935 18.8173 19.0026 19.0720 19.2067 19.3279 19.4424 19.6612 19.7438 19.8829 19.9333 20.0412 20.1551 20.3875 20.4448 20.5037 20.6513 20.8131 20.9225 21.0299 21.1640 21.2698 21.3517 21.4199 21.4473 21.5579 21.6604 21.7722 21.9164 22.0830 22.2266 22.3031 22.7046 22.7498 22.8408 22.9559 23.1088 23.2006 23.3266 23.5340 23.5786 23.7377 23.8477 23.9399 24.0979 24.2307 24.3689 24.5826 24.7787 24.8726 25.0135 25.1717 25.3044 25.4106 25.7890 25.8383 25.8804 26.2300 26.3932 26.4731 26.7249 26.9767 27.1096 27.1974 27.2564 27.4424 27.5059 27.6793 27.7634 27.9826 27.9891 28.1432 28.2731 28.4328 28.5296 28.6228 28.8947 28.9738 29.1238 29.2565 29.3449 29.4856 29.5773 29.7267 29.8450 30.0067 30.1930 30.2600 30.3586 30.4113 30.5505 30.6562 30.8184 30.9448 31.1505 31.4292 31.5047 31.7873 31.8969 32.1066 32.1344 32.1622 32.3734 32.4925 32.6187 32.7471 32.9797 33.0187 33.1393 33.2815 33.5923 33.7239 33.7747 33.9587 34.0728 34.1465 34.2627 34.4162 34.5310 34.8012 34.9268 34.9925 35.0903 35.3154 35.5233 35.6586 35.7931 35.8730 36.1968 36.2434 36.3405 36.3542 36.5473 36.6079 36.7756 36.8506 36.9914 37.0127 37.3961 37.4330 37.6716 37.7517 37.8538 38.0315 38.2024 38.2468 38.4230 38.5519 38.5829 38.7152 38.9090 39.0070 39.1660 39.2576 39.2973 39.3856 39.5292 39.7748 40.0841 40.3711 40.4378 40.4789 40.5718 40.6662 40.8673 41.0609 41.1814 41.3035 41.4577 41.5357 41.6315 41.9913 42.0276 42.1661 42.3415 42.3997 42.5678 42.5931 42.8710 43.0442 43.1606 43.3918 43.4068 43.6509 43.8375 43.9371 43.9772 44.0614 44.1135 44.2612 44.3806 44.5468 44.7703 44.7882 44.8285 45.1773 45.2482 45.4867 45.6525 45.7894 45.9127 46.0510 46.1659 46.3004 46.4012 46.4758 46.7580 46.8227 47.0808 47.4439 47.4975 47.5835 47.7762 47.8581 47.9745 48.2233 48.3094 48.4883 48.6479 48.8896 49.2622 49.2799 49.5125 49.5815 49.7317 49.9591 50.1304 50.3215 50.6172 50.7558 50.7998 50.9207 51.2256 51.4973 51.5478 51.6918 51.8123 51.8591 52.0617 52.1094 52.2730 52.3970 52.4091 52.5313 52.7874 52.8927 52.9788 53.4141 53.6478 53.9232 54.0300 54.2235 54.5435 54.8417 54.9032 55.2551 55.3782 55.6650 55.8814 56.0097 56.2701 56.3984 56.5698 56.6819 57.0627 57.1157 57.2009 57.3095 57.4664 57.7081 57.8960 58.1709 58.3002 58.3965 58.6696 58.7491 59.0021 59.0529 59.1256 59.2101 59.3228 59.6195 59.7238 60.0607 60.1428 60.4090 60.5200 60.6746 60.9755 61.2404 61.5117 61.6616 61.7298 62.0760 62.3125 62.5357 62.6708 62.9289 63.0560 63.1164 63.1904 63.2835 63.4072 63.8199 64.0960 64.1241 64.3713 64.4898 64.7566 64.7606 65.0009 65.0652 65.2765 65.4571 65.4949 65.7210 65.9121 66.2310 66.5190 66.6723 66.9674 67.1817 67.3331 67.5131 67.6540 67.7986 67.9260 68.3231 68.4989 68.7488 68.9065 69.1174 69.2672 69.4621 69.7983 70.3729 70.4343 70.6002 71.2425 71.3801 71.5899 71.8955 72.0767 72.3767 72.7326 72.7675 73.1617 73.2409 73.3113 73.5729 73.7375 73.9091 74.3639 74.4521 74.6162 74.7590 74.8676 74.9591 75.2638 75.5689 75.9242 76.2202 76.2531 76.3776 76.7494 76.9233 76.9500 77.1649 77.4282 77.5414 77.7599 77.9013 78.0182 78.1456 78.2878 78.4236 78.5425 78.7068 78.9862 79.1495 79.2240 79.3108 79.4049 79.4643 79.5306 79.6965 79.7794 79.9038 79.9937 80.0722 80.0800 80.1938 80.3235 80.5104 80.5701 80.9659 81.0824 81.1099 81.3812 81.4702 81.6118 81.7054 81.9536 82.0447 82.0531 82.3436 82.4149 82.6044 82.6193 82.7369 82.8583 83.0028 83.2291 83.3752 83.4821 83.6666 83.8927 84.0860 84.2316 84.2451 84.3499 84.5842 84.6983 84.7909 84.8731 85.0497 85.2140 85.2685 85.3999 85.4762 85.5126 85.7997 85.9124 85.9440 86.0491 86.2009 86.2210 86.5393 86.5707 86.7573 86.9564 87.1486 87.4522 87.5748 87.7396 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