Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 47 48 49 50 51 O O O C 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 H H H H H H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-1.707,2.1982,.4251;-.7652,.1966,.7291;3.5222,.7969,-1.6811;-3.5178,-.7245,-.54;-3.5558,-.9997,.9226;-3.139,.384,.4339;-4.8343,-.5241,-1.2524;-2.4665,-1.365,-1.4121;-2.624,-1.9418,1.5876;-1.7535,.867,.5504;-2.339,-1.9099,2.891;-1.41,-2.9045,3.5146;-2.8846,-.8417,3.7958;-.4162,2.8175,.4395;.3867,2.4655,-.7815;1.6034,1.8134,-.6467;-.0963,2.7673,-2.0525;2.3174,1.4381,-1.7768;.6361,2.4085,-3.1734;1.8413,1.7315,-3.0448;3.6672,-.2579,-.8227;2.6309,-1.1364,-.5251;4.9326,-.4518,-.2837;2.8728,-2.2051,.3264;5.1608,-1.5314,.5566;4.1328,-2.4092,.8722;-4.5496,-.975,1.3654;-3.8832,1.1649,.5423;-4.7139,.1156,-2.1291;-5.5829,-.0643,-.6055;-5.2355,-1.4809,-1.5935;-2.2717,-.7472,-2.2912;-2.8237,-2.3339,-1.7675;-1.5157,-1.5329,-.9122;-2.1752,-2.7169,.9736;-1.0288,-3.623,2.7885;-1.9043,-3.4615,4.3151;-.5522,-2.4036,3.9723;-3.9513,-.6694,3.6413;-2.3815,.1139,3.621;-2.7409,-1.0914,4.8474;.1243,2.5612,1.3531;-.6303,3.8857,.4691;1.98,1.5797,.3422;-1.0422,3.2821,-2.1692;.2622,2.6444,-4.1613;2.4062,1.434,-3.9193;1.6428,-1.0001,-.9462;5.7321,.2374,-.5257;2.0628,-2.8841,.5604;6.149,-1.6785,.9733;4.3118,-3.2449,1.5358; 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 1560 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 1170 ENuc 2309.4300726552 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 6.851e-06 Time for diagonalization 0.317 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.248 sec Total time needed 0.576 sec 8 8 8 6 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 1 1 1 1 1 1 1 1 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-1.707,2.1982,.4251;-.7652,.1966,.7291;3.5222,.7969,-1.6811;-3.5178,-.7245,-.54;-3.5559,-.9997,.9226;-3.139,.384,.4339;-4.8343,-.5241,-1.2524;-2.4665,-1.365,-1.4121;-2.624,-1.9418,1.5876;-1.7535,.867,.5504;-2.339,-1.9099,2.891;-1.41,-2.9045,3.5146;-2.8846,-.8417,3.7958;-.4162,2.8175,.4395;.3867,2.4655,-.7815;1.6034,1.8134,-.6467;-.0963,2.7673,-2.0525;2.3174,1.4381,-1.7768;.6361,2.4085,-3.1734;1.8413,1.7315,-3.0448;3.6672,-.2579,-.8227;2.6309,-1.1364,-.5251;4.9326,-.4518,-.2837;2.8728,-2.2051,.3264;5.1608,-1.5314,.5566;4.1328,-2.4092,.8723;-4.5496,-.975,1.3654;-3.8832,1.1649,.5423;-4.7139,.1156,-2.1291;-5.5829,-.0643,-.6055;-5.2355,-1.4809,-1.5935;-2.2717,-.7472,-2.2912;-2.8237,-2.3339,-1.7675;-1.5157,-1.5329,-.9122;-2.1752,-2.7169,.9736;-1.0288,-3.623,2.7885;-1.9043,-3.4615,4.3151;-.5522,-2.4036,3.9723;-3.9513,-.6694,3.6413;-2.3815,.1139,3.621;-2.7409,-1.0914,4.8474;.1243,2.5612,1.3531;-.6303,3.8857,.4691;1.98,1.5797,.3422;-1.0422,3.2821,-2.1692;.2622,2.6444,-4.1614;2.4062,1.434,-3.9193;1.6428,-1.0001,-.9462;5.7321,.2374,-.5257;2.0628,-2.8841,.5604;6.149,-1.6785,.9733;4.3118,-3.2449,1.5358; 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" 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-1.707,2.1982,.4251;-.7652,.1966,.7291;3.5222,.7969,-1.6811;-3.5178,-.7245,-.54;-3.5558,-.9997,.9226;-3.139,.384,.4339;-4.8343,-.5241,-1.2524;-2.4665,-1.365,-1.4121;-2.624,-1.9418,1.5876;-1.7535,.867,.5504;-2.339,-1.9099,2.891;-1.41,-2.9045,3.5146;-2.8846,-.8417,3.7958;-.4162,2.8175,.4395;.3867,2.4655,-.7815;1.6034,1.8134,-.6467;-.0963,2.7673,-2.0525;2.3174,1.4381,-1.7768;.6361,2.4085,-3.1734;1.8413,1.7315,-3.0448;3.6672,-.2579,-.8227;2.6309,-1.1364,-.5251;4.9326,-.4518,-.2837;2.8728,-2.2051,.3264;5.1608,-1.5314,.5566;4.1328,-2.4092,.8722;-4.5496,-.975,1.3654;-3.8832,1.1649,.5423;-4.7139,.1156,-2.1291;-5.5829,-.0643,-.6055;-5.2355,-1.4809,-1.5935;-2.2717,-.7472,-2.2912;-2.8237,-2.3339,-1.7675;-1.5157,-1.5329,-.9122;-2.1752,-2.7169,.9736;-1.0288,-3.623,2.7885;-1.9043,-3.4615,4.3151;-.5522,-2.4036,3.9723;-3.9513,-.6694,3.6413;-2.3815,.1139,3.621;-2.7409,-1.0914,4.8474;.1243,2.5612,1.3531;-.6303,3.8857,.4691;1.98,1.5797,.3422;-1.0422,3.2821,-2.1692;.2622,2.6444,-4.1613;2.4062,1.434,-3.9193;1.6428,-1.0001,-.9462;5.7321,.2374,-.5257;2.0628,-2.8841,.5604;6.149,-1.6785,.9733;4.3118,-3.2449,1.5358; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 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 3089 GEPOL Volume 2537.2856 GEPOL Surface-area 1467.2028 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.7s -1117.86455293 2309.43007266 -3427.29462559 -6109.29327040 2681.99864481 -0.02556110 -2230.67096991 1112.80641698 2.00454539 93.999988275918 93.999988275918 187.999976551836 -110.226692253359 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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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 2.0000 2.0000 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31.7045 31.7866 31.9447 32.0272 32.2911 32.3296 32.4181 32.6418 32.7297 32.9381 33.0131 33.1740 33.4280 33.4690 33.6785 33.6952 33.8038 33.9689 34.1029 34.3587 34.4881 34.5434 34.6180 35.0317 35.1900 35.2096 35.4092 35.4595 35.5378 35.5828 35.8696 36.0253 36.0880 36.3066 36.3433 36.3783 36.6854 36.8170 36.8619 37.0456 37.2348 37.3558 37.3891 37.5021 37.5177 37.7698 38.0000 38.0399 38.2464 38.2841 38.4047 38.4759 38.6246 38.7101 38.7351 38.9138 39.0582 39.1478 39.2019 39.3155 39.3984 39.5940 39.7557 39.9685 40.0944 40.2371 40.3619 40.4408 40.5461 40.6976 40.8082 41.0189 41.1425 41.1847 41.3742 41.5300 41.6247 41.8113 41.8973 42.1603 42.2251 42.3022 42.4219 42.6200 42.7425 42.8109 42.9072 42.9513 43.1088 43.1584 43.3212 43.4477 43.5894 43.6540 43.7944 43.8949 44.1414 44.2392 44.3781 44.4586 44.5900 44.7176 44.9421 45.0017 45.2183 45.3961 45.4998 45.5257 45.6467 45.8511 45.9574 46.0545 46.1417 46.2851 46.4621 46.6630 46.7805 46.8683 47.0422 47.1508 47.3033 47.3242 47.5938 47.6952 47.8267 47.9411 48.0228 48.2435 48.3392 48.4195 48.6045 48.8336 48.9064 48.9707 49.2191 49.3694 49.7392 49.9049 50.2414 50.4269 50.4841 50.7243 50.9059 51.1601 51.3083 51.6049 51.7051 52.0011 52.4021 52.4468 52.8948 52.9347 53.0827 53.2131 53.2577 53.5232 53.8212 54.2069 54.4296 54.9427 55.0373 55.0793 55.6319 55.6918 56.0103 56.2160 56.4752 56.5879 56.9420 57.0381 57.2827 57.3385 57.5670 57.6563 57.7704 58.0078 58.0803 58.3722 58.7956 58.9556 59.3898 59.4885 59.6927 59.8248 59.9519 60.2210 60.5299 60.7389 60.9362 61.2034 61.7046 62.2565 62.4740 62.5466 62.9447 63.2138 63.3109 63.7549 63.9821 64.2293 64.2577 64.5477 64.6818 64.7594 65.1795 65.2855 65.4598 65.6633 65.8898 66.2730 66.3551 66.4641 66.8726 66.9560 67.3160 67.4217 67.8715 67.9288 68.1642 68.3609 68.6374 69.1712 69.2167 69.4557 70.0479 70.1330 70.2537 70.6130 70.9870 71.0405 71.5160 71.6761 71.9942 72.0769 72.5202 72.7239 72.9715 73.2096 73.3675 73.5211 73.6983 74.1421 74.2915 74.3235 74.5566 74.6836 74.8195 74.9504 75.1481 75.2015 75.5259 76.0680 76.1591 76.2766 76.3904 76.4409 76.6379 76.7781 76.9559 77.0623 77.2444 77.3346 77.6184 77.6879 77.8353 78.0067 78.1615 78.3768 78.5265 78.7134 78.7615 78.9108 79.0030 79.1623 79.2555 79.3302 79.4389 79.4518 79.5236 79.6534 79.8336 79.9491 80.1205 80.1997 80.2565 80.3861 80.5727 80.6740 80.7827 80.8281 81.0635 81.0828 81.5479 81.6659 82.0620 82.1710 82.1749 82.3067 82.4243 82.4388 82.5683 82.7261 82.8464 82.9447 83.0663 83.2583 83.3756 83.5719 83.6411 83.7606 83.8381 83.9879 84.1660 84.3285 84.5170 84.5867 84.6869 84.8134 84.8613 85.0060 85.0331 85.2213 85.3787 85.5065 85.5651 85.7636 85.8274 85.8305 86.0312 86.1219 86.1841 86.4022 86.5209 86.6327 86.7807 86.8119 86.9289 87.0809 87.2010 87.2871 87.3855 87.6333 87.7664 87.8501 87.9428 88.1256 88.2174 88.3565 88.5495 88.6102 88.7180 88.8463 88.9466 89.0583 89.0666 89.1982 89.3575 89.4615 89.6228 89.7373 89.8856 89.9677 90.3331 90.3834 90.6833 90.7172 90.7859 91.0039 91.1500 91.2399 91.3260 91.6700 91.8406 91.8933 92.1743 92.2336 92.3581 92.5162 92.7238 92.8652 92.9043 92.9988 93.0405 93.2411 93.2969 93.3724 93.4183 93.5345 93.6517 93.6986 93.8490 93.9360 94.0704 94.0930 94.3429 94.4617 94.5238 94.7347 95.0091 95.0609 95.1011 95.2685 95.3521 95.4148 95.4985 95.6476 95.7660 95.8495 95.8932 96.0309 96.2268 96.3567 96.6035 96.7316 96.9114 96.9491 97.0645 97.1321 97.2606 97.3089 97.3942 97.5753 97.6546 97.7830 98.0869 98.1307 98.3379 98.5371 98.6188 98.6743 98.9470 99.0227 99.1139 99.2976 99.3977 99.5128 99.5506 99.7007 99.8213 99.9157 99.9654 100.1752 100.3433 100.4932 100.6306 100.9103 101.0850 101.1473 101.3067 101.4749 101.6162 101.7348 101.8706 101.9255 102.2951 102.5780 102.8012 102.8727 102.9332 103.2829 103.5889 103.6583 103.8142 103.8457 104.1989 104.3082 104.7358 104.7815 104.8485 105.0001 105.0516 105.3084 105.5134 105.5646 105.7045 105.7430 105.8078 105.9569 106.0597 106.2425 106.3064 106.5213 106.6594 106.8322 106.9119 106.9749 107.0887 107.2905 107.4853 107.5029 107.6584 107.8541 107.9376 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