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:-1.7687,5.087,-1.1573;-4.6261,5.4851,-.9894;2.8959,-2.9106,2.6382;.5304,1.1434,-1.4718;.7146,2.2188,.4782;.6287,-3.1328,1.125;2.5603,-.0858,-3.7703;-2.2925,1.088,.5592;-2.2256,2.5789,.5664;-1.4484,1.8241,-.4777;-3.5277,.4129,.0171;-1.639,.33,1.6873;-3.3833,3.4094,.1669;.0205,1.7847,-.4034;-3.2748,4.5091,-.5637;1.9132,.8293,-1.4105;2.2083,-.2045,-.3473;2.2527,.3173,-2.74;1.3243,-1.2591,-.149;3.3433,-.0883,.4388;1.5551,-2.1715,.863;3.5958,-1.0161,1.4394;2.6935,-2.0349,1.6505;.9722,-4.4559,1.018;.2094,-5.3498,1.7575;1.9917,-4.9051,.1904;.4767,-6.707,1.67;2.2504,-6.2681,.1193;1.5005,-7.1734,.8554;-1.6201,3.0111,1.3596;-1.8513,1.8036,-1.4845;-3.973,.9574,-.8164;-3.2896,-.5916,-.3368;-4.2865,.3164,.7964;-.7587,.8284,2.0895;-2.3489,.2163,2.5089;-1.3449,-.6722,1.3695;-4.3707,3.1262,.5137;2.5202,1.7251,-1.2415;.4357,-1.3742,-.7579;4.0306,.734,.288;4.4713,-.9309,2.0697;-.585,-4.9827,2.3953;2.5794,-4.2155,-.403;-.117,-7.4022,2.2496;3.0465,-6.6193,-.5245;1.7098,-8.2332,.7936; 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 2949.4315762998 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 7.160e-06 Time for diagonalization 0.437 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.364 sec Total time needed 0.815 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:-1.7687,5.087,-1.1573;-4.6261,5.4851,-.9894;2.8959,-2.9106,2.6382;.5304,1.1434,-1.4718;.7146,2.2188,.4782;.6287,-3.1328,1.125;2.5603,-.0858,-3.7703;-2.2925,1.088,.5592;-2.2256,2.5789,.5664;-1.4484,1.8241,-.4777;-3.5277,.4129,.0171;-1.639,.33,1.6873;-3.3833,3.4094,.1669;.0205,1.7847,-.4034;-3.2748,4.5091,-.5637;1.9132,.8293,-1.4105;2.2083,-.2045,-.3473;2.2527,.3173,-2.74;1.3243,-1.2591,-.149;3.3433,-.0883,.4388;1.5551,-2.1715,.863;3.5958,-1.0161,1.4394;2.6935,-2.0349,1.6505;.9722,-4.4559,1.018;.2094,-5.3498,1.7575;1.9917,-4.9051,.1904;.4767,-6.707,1.67;2.2504,-6.2681,.1193;1.5005,-7.1734,.8554;-1.6201,3.0111,1.3596;-1.8513,1.8036,-1.4845;-3.973,.9574,-.8164;-3.2896,-.5916,-.3368;-4.2865,.3164,.7964;-.7587,.8284,2.0895;-2.3489,.2163,2.5089;-1.3449,-.6722,1.3695;-4.3707,3.1262,.5137;2.5202,1.7251,-1.2415;.4357,-1.3742,-.7579;4.0306,.734,.288;4.4713,-.9309,2.0697;-.585,-4.9827,2.3953;2.5794,-4.2155,-.403;-.117,-7.4022,2.2496;3.0465,-6.6193,-.5245;1.7098,-8.2332,.7936; 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:-1.7687,5.087,-1.1573;-4.6261,5.4851,-.9894;2.8959,-2.9106,2.6382;.5304,1.1434,-1.4718;.7146,2.2188,.4782;.6287,-3.1328,1.125;2.5603,-.0858,-3.7703;-2.2925,1.088,.5592;-2.2256,2.5789,.5664;-1.4484,1.8241,-.4777;-3.5277,.4129,.0171;-1.639,.33,1.6873;-3.3833,3.4094,.1669;.0205,1.7847,-.4034;-3.2748,4.5091,-.5637;1.9132,.8293,-1.4105;2.2083,-.2045,-.3473;2.2527,.3173,-2.74;1.3243,-1.2591,-.149;3.3433,-.0883,.4388;1.5551,-2.1715,.863;3.5958,-1.0161,1.4394;2.6935,-2.0349,1.6505;.9722,-4.4559,1.018;.2094,-5.3498,1.7575;1.9917,-4.9051,.1904;.4767,-6.707,1.67;2.2504,-6.2681,.1193;1.5005,-7.1734,.8554;-1.6201,3.0111,1.3596;-1.8513,1.8036,-1.4845;-3.973,.9574,-.8164;-3.2896,-.5916,-.3368;-4.2865,.3164,.7964;-.7587,.8284,2.0895;-2.3489,.2163,2.5089;-1.3449,-.6722,1.3695;-4.3707,3.1262,.5137;2.5202,1.7251,-1.2415;.4357,-1.3742,-.7579;4.0306,.734,.288;4.4713,-.9309,2.0697;-.585,-4.9827,2.3953;2.5794,-4.2155,-.403;-.117,-7.4022,2.2496;3.0465,-6.6193,-.5245;1.7098,-8.2332,.7936; 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 2744 GEPOL Volume 3031.0984 GEPOL Surface-area 1672.9044 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.7s -2149.93606544 2949.43157630 -5099.36764174 -8812.23074935 3712.86310761 -0.03196562 -4293.41543143 2143.47936599 2.00301225 111.999920628997 111.999920628997 223.999841257994 -159.160970174035 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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966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 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13.2097 13.2914 13.3666 13.4524 13.5082 13.6835 13.7785 13.7960 13.8908 13.9590 14.0338 14.0555 14.2149 14.3042 14.4136 14.4312 14.6043 14.6915 14.7562 14.8056 14.9109 14.9849 15.0878 15.1786 15.2441 15.2928 15.3295 15.4211 15.6039 15.6371 15.7873 15.8232 15.8732 15.9890 16.0773 16.2171 16.3184 16.4695 16.5082 16.5640 16.6591 16.7578 16.9280 17.0436 17.1123 17.2834 17.3476 17.4707 17.7471 17.9553 18.0255 18.2758 18.3375 18.5505 18.6416 18.7249 18.9137 19.0172 19.0925 19.2546 19.2777 19.4855 19.6430 19.7548 19.9274 20.0310 20.2418 20.2803 20.3515 20.5328 20.5560 20.6492 20.8174 21.0003 21.1043 21.1887 21.3363 21.4394 21.6341 21.6443 21.7989 21.9871 21.9929 22.1811 22.2388 22.4962 22.5864 22.8507 22.9637 23.0206 23.2988 23.3312 23.4440 23.5710 23.6200 23.8434 23.8590 23.9647 24.0955 24.3974 24.5708 24.6228 24.8169 25.0345 25.2332 25.2931 25.4058 25.5812 25.6992 25.9037 26.0963 26.3555 26.4971 26.6252 26.8422 27.0171 27.1510 27.2014 27.4540 27.6614 27.7122 27.8035 27.8723 28.0168 28.2141 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45.4079 45.4984 45.5827 45.6399 45.9254 46.0619 46.2541 46.2772 46.3586 46.6778 46.7470 46.8948 47.0885 47.2560 47.3997 47.7423 47.8251 47.8809 48.0494 48.1633 48.3571 48.4066 48.5148 48.7302 49.0970 49.3098 49.4610 49.6793 49.7608 49.7964 50.2038 50.4027 50.5883 50.8086 50.8973 50.9805 51.2078 51.3909 51.6567 51.7362 51.7548 51.9442 52.0616 52.1489 52.1824 52.3126 52.6487 52.7297 52.8659 52.9874 53.0380 53.2657 53.6008 53.9553 54.1766 54.3042 54.6411 54.8031 54.9136 55.0189 55.1956 55.3659 55.7285 55.8432 56.0287 56.3809 56.4250 56.6197 56.8811 56.9160 57.0656 57.2370 57.4641 57.4957 57.5563 57.8694 58.1558 58.2860 58.4312 58.6208 58.9417 59.0698 59.1582 59.2670 59.3726 59.5414 59.7926 59.8714 60.0042 60.2360 60.5152 60.5488 60.9530 61.2231 61.4845 61.6532 61.7089 62.1221 62.3767 62.4734 62.6999 62.8241 62.9310 63.2112 63.3167 63.4417 63.6322 63.7917 64.0055 64.0898 64.2341 64.3228 64.5874 64.7450 64.9791 65.0888 65.2288 65.4539 65.6423 65.9054 66.1583 66.3938 66.5530 66.9153 67.0035 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88.0165 88.1634 88.2239 88.4933 88.5930 88.6489 88.7253 88.8769 88.9438 89.1033 89.2690 89.3016 89.4178 89.4488 89.6134 89.6900 89.7665 90.0386 90.1484 90.2932 90.4083 90.5865 90.7014 90.7500 90.8877 91.1710 91.1885 91.2840 91.4146 91.5686 91.6584 91.9181 92.1517 92.3217 92.4015 92.5719 92.6390 92.8084 92.9032 92.9823 93.0786 93.1728 93.2381 93.3077 93.4575 93.5838 93.6596 93.9848 94.0235 94.2249 94.2771 94.3819 94.5724 94.7269 94.7985 94.9459 95.0022 95.2814 95.2994 95.3715 95.5275 95.8343 95.9496 96.0463 96.1971 96.2715 96.4081 96.5544 96.8397 97.0884 97.1609 97.3591 97.4192 97.4713 97.6437 97.6795 97.8459 97.9531 98.2374 98.3339 98.6409 98.7641 98.8357 98.9411 99.1383 99.2910 99.4049 99.5199 99.6671 99.8678 99.9638 100.1822 100.2431 100.4241 100.7362 100.9647 101.1296 101.2464 101.4429 101.6042 101.8294 102.0417 102.1617 102.2017 102.4834 102.6861 103.0667 103.1799 103.4646 103.6146 103.9917 104.2890 104.4506 104.7047 104.8339 104.9093 104.9627 105.2039 105.2980 105.4792 105.5631 105.6706 105.7389 105.8328 106.0107 106.1864 106.2792 106.3239 106.5959 106.7637 106.8083 106.9546 107.1687 107.4050 107.6746 107.8497 108.0420 108.1879 108.4545 108.5171 108.7680 108.9333 108.9606 109.2546 109.4237 109.4578 109.8167 110.0241 110.2136 110.2682 110.4072 110.5618 110.6335 110.9395 110.9725 111.2650 111.3952 111.5767 111.8132 112.0211 112.1208 112.3345 112.6362 112.7754 112.8631 113.0396 113.1518 113.3204 113.4372 113.6153 113.9497 114.0387 114.2218 114.3539 114.5236 114.6293 114.8725 114.9105 114.9492 115.3666 115.7392 115.7873 115.8754 116.0382 116.0600 116.3859 116.5752 116.7111 116.8834 117.0621 117.1663 117.3339 117.4376 117.5660 117.6464 117.7893 117.8312 118.0039 118.1154 118.2368 118.3322 118.5063 118.6814 118.7137 118.8227 119.0688 119.3408 119.5962 119.6470 119.8087 119.9567 120.2567 120.3153 120.4888 120.7084 120.8465 121.0304 121.4353 121.4656 121.6863 121.7316 121.9072 122.2861 122.3615 122.7255 122.8954 123.1818 123.2873 123.5680 123.9845 124.0219 124.6069 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