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 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 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 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 3 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.1255,1.4986,1.4057;-2.3847,2.5338,-.1204;1.7122,3.3287,-1.4854;-2.2028,-.9697,-.2431;-2.6363,-.9638,1.1955;-2.8473,.2692,.358;-.7258,-.9895,-.5538;-3.0327,-1.7221,-1.253;-3.8226,-1.7327,1.6529;-2.1089,1.5408,.5125;-3.7827,-2.9604,2.1774;-5.0328,-3.6604,2.6158;-2.518,-3.7401,2.3633;-.2702,2.648,1.5152;.688,2.7126,.3815;1.7336,1.7767,.0912;.7251,3.6255,-.6153;2.3177,2.1947,-1.0557;3.4419,1.6641,-1.8753;3.7247,.2228,-1.5449;4.8609,-.1422,-.8322;2.828,-.7712,-1.9341;5.1018,-1.4744,-.5156;3.0636,-2.1003,-1.6182;4.2038,-2.456,-.9067;-1.8162,-.9118,1.9054;-3.8633,.4442,.0176;-.114,-.5802,.2473;-.3977,-2.0189,-.7139;-.5064,-.4308,-1.4662;-2.7812,-2.7852,-1.2424;-4.1028,-1.6349,-1.0668;-2.8413,-1.3495,-2.2615;-4.7909,-1.2521,1.5422;-5.9239,-3.0546,2.4504;-4.9913,-3.9144,3.6786;-5.1631,-4.6042,2.0793;-1.6303,-3.2129,2.0164;-2.5709,-4.6894,1.8232;-2.3673,-3.9954,3.4157;.2519,2.5049,2.4606;-.8585,3.5633,1.5938;2.0001,.905,.6681;.1313,4.5011,-.8286;4.3412,2.2676,-1.718;3.1915,1.7615,-2.936;5.5664,.6195,-.5215;1.9366,-.5006,-2.4889;5.9931,-1.743,.0373;2.3595,-2.8613,-1.93;4.3899,-3.4939,-.6614; 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 1511 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 1139 ENuc 2148.2169029188 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 1 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 7.330e-06 Time for diagonalization 0.276 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.259 sec Total time needed 0.542 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 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 1 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.1255,1.4986,1.4057;-2.3847,2.5338,-.1204;1.7122,3.3287,-1.4854;-2.2028,-.9697,-.2431;-2.6363,-.9638,1.1955;-2.8473,.2692,.358;-.7258,-.9895,-.5538;-3.0327,-1.7221,-1.253;-3.8226,-1.7327,1.6529;-2.1089,1.5408,.5125;-3.7827,-2.9604,2.1774;-5.0328,-3.6604,2.6158;-2.518,-3.7401,2.3633;-.2702,2.648,1.5152;.688,2.7126,.3815;1.7336,1.7767,.0912;.7251,3.6255,-.6153;2.3177,2.1947,-1.0557;3.4419,1.6641,-1.8753;3.7247,.2228,-1.5449;4.8609,-.1422,-.8322;2.828,-.7712,-1.9341;5.1018,-1.4744,-.5156;3.0636,-2.1003,-1.6182;4.2038,-2.456,-.9067;-1.8162,-.9118,1.9054;-3.8633,.4442,.0176;-.114,-.5802,.2473;-.3977,-2.0189,-.7139;-.5064,-.4308,-1.4662;-2.7812,-2.7852,-1.2424;-4.1028,-1.6349,-1.0668;-2.8413,-1.3495,-2.2615;-4.7909,-1.2521,1.5422;-5.9239,-3.0546,2.4504;-4.9913,-3.9144,3.6786;-5.1631,-4.6042,2.0793;-1.6303,-3.2129,2.0164;-2.5709,-4.6894,1.8232;-2.3673,-3.9954,3.4157;.2519,2.5049,2.4606;-.8585,3.5633,1.5938;2.0001,.905,.6681;.1313,4.5011,-.8286;4.3412,2.2676,-1.718;3.1915,1.7615,-2.936;5.5664,.6195,-.5215;1.9366,-.5006,-2.4889;5.9931,-1.743,.0373;2.3595,-2.8613,-1.93;4.3899,-3.4939,-.6614; 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" 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.1255,1.4986,1.4057;-2.3847,2.5338,-.1204;1.7122,3.3287,-1.4854;-2.2028,-.9697,-.2431;-2.6363,-.9638,1.1955;-2.8473,.2692,.358;-.7258,-.9895,-.5538;-3.0327,-1.7221,-1.253;-3.8226,-1.7327,1.6529;-2.1089,1.5408,.5125;-3.7827,-2.9604,2.1774;-5.0328,-3.6604,2.6158;-2.518,-3.7401,2.3633;-.2702,2.648,1.5152;.688,2.7126,.3815;1.7336,1.7767,.0912;.7251,3.6255,-.6153;2.3177,2.1947,-1.0557;3.4419,1.6641,-1.8753;3.7247,.2228,-1.5449;4.8609,-.1422,-.8322;2.828,-.7712,-1.9341;5.1018,-1.4744,-.5156;3.0636,-2.1003,-1.6182;4.2038,-2.456,-.9067;-1.8162,-.9118,1.9054;-3.8633,.4442,.0176;-.114,-.5802,.2473;-.3977,-2.0189,-.7139;-.5064,-.4308,-1.4662;-2.7812,-2.7852,-1.2424;-4.1028,-1.6349,-1.0668;-2.8413,-1.3495,-2.2615;-4.7909,-1.2521,1.5422;-5.9239,-3.0546,2.4504;-4.9913,-3.9144,3.6786;-5.1631,-4.6042,2.0793;-1.6303,-3.2129,2.0164;-2.5709,-4.6894,1.8232;-2.3673,-3.9954,3.4157;.2519,2.5049,2.4606;-.8585,3.5633,1.5938;2.0001,.905,.6681;.1313,4.5011,-.8286;4.3412,2.2676,-1.718;3.1915,1.7615,-2.936;5.5664,.6195,-.5215;1.9366,-.5006,-2.4889;5.9931,-1.743,.0373;2.3595,-2.8613,-1.93;4.3899,-3.4939,-.6614; 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 3047 GEPOL Volume 2453.6801 GEPOL Surface-area 1450.0496 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1079.75110501 2148.21690292 -3227.96800793 -5735.30618601 2507.33817808 -0.02573674 -2154.61038169 1074.85927668 2.00455113 91.000072953060 91.000072953060 182.000145906120 -106.462106897715 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2736 -0.4683 -0.2802 0.1670 0.0191 -0.1424 -0.3351 -0.2747 -0.2752 0.4091 -0.0347 -0.2301 -0.2497 0.0676 -0.0662 -0.3649 -0.0206 0.2152 -0.0189 0.0174 -0.1741 -0.2287 -0.1551 -0.1426 -0.1681 0.1033 0.0943 0.0935 0.1006 0.1063 0.0947 0.0923 0.1000 0.1191 0.0889 0.0943 0.0933 0.0864 0.0954 0.1003 0.1180 0.1174 0.1656 0.1728 0.0991 0.1100 0.1384 0.1529 0.1568 0.1571 0.1571 2.1179 2.0344 2.2794 3.6871 3.7630 3.8940 3.9043 3.8998 3.8521 4.2057 3.7090 3.9296 3.9395 3.8535 3.6612 3.9580 3.9776 3.6277 3.8155 3.6200 3.9271 3.9265 3.8975 3.8763 3.9047 1.0176 1.0325 1.0057 1.0018 0.9975 1.0017 1.0031 1.0023 1.0080 1.0078 0.9955 0.9964 1.0088 0.9977 0.9987 0.9929 1.0073 0.9990 0.9993 1.0065 1.0074 1.0045 0.9958 0.9908 0.9921 0.9904 2.1179 2.0344 2.2794 3.6871 3.7630 3.8940 3.9043 3.8998 3.8521 4.2057 3.7090 3.9296 3.9395 3.8535 3.6612 3.9580 3.9776 3.6277 3.8155 3.6200 3.9271 3.9265 3.8975 3.8763 3.9047 1.0176 1.0325 1.0057 1.0018 0.9975 1.0017 1.0031 1.0023 1.0080 1.0078 0.9955 0.9964 1.0088 0.9977 0.9987 0.9929 1.0073 0.9990 0.9993 1.0065 1.0074 1.0045 0.9958 0.9908 0.9921 0.9904 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 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 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 1.2102 0.8738 1.9010 1.1304 1.0567 0.8912 0.8967 0.9484 0.9263 0.9496 0.9268 1.0009 1.0362 1.0016 0.9783 0.9831 0.9945 0.9970 0.9896 0.9896 1.8505 1.0008 0.9678 0.9650 0.9998 0.9810 0.9822 1.0031 0.9824 0.9845 0.9020 0.9787 1.0249 1.1946 1.6807 1.6354 0.9656 0.9672 0.9410 0.8788 0.9851 1.0163 1.3754 1.3346 1.4281 0.9893 1.4374 0.9897 1.4193 0.9830 1.3968 0.9826 0.9802 0 9 0 13 1 9 2 16 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 25 5 9 5 26 6 27 6 28 6 29 7 30 7 31 7 32 8 10 8 33 10 11 10 12 11 34 11 35 11 36 12 37 12 38 12 39 13 14 13 40 13 41 14 15 14 16 15 17 15 42 16 43 17 18 18 19 18 44 18 45 19 20 19 21 20 22 20 46 21 23 21 47 22 24 22 48 23 24 23 49 24 50 -0.025884570 -1079.776989580016 -13.76426 14.51848 0.75422 -25.20276 23.85905 -1.34371 5.58109 -4.97950 0.60160 1.65418 4.20459