Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 47 48 49 50 51 52 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 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 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-1.3319,2.3075,.1136;-1.0762,2.1703,-2.0969;-.4539,-2.5533,1.0897;-3.8621,2.1585,2.2265;1.1761,3.9912,.2466;1.5872,2.5673,.3825;.7291,2.9937,-.811;.2122,4.5814,1.2492;2.1865,5.0012,-.2466;2.9797,2.102,.1687;-.6254,2.4667,-1.0178;3.3239,.8383,-.0944;2.3238,-.2666,-.2518;4.7585,.4323,-.234;-2.5906,1.6674,-.0027;-2.4621,.173,-.1924;-3.2871,1.9547,1.2535;-1.498,-.5318,.5186;-3.3123,-.4846,-1.0677;-1.3923,-1.902,.343;-3.2073,-1.8606,-1.217;-2.2523,-2.5779,-.5161;.3146,-3.5334,.5223;.6694,-4.6021,1.3337;.7808,-3.4495,-.7842;1.5021,-5.5922,.8323;1.6056,-4.4519,-1.2739;1.9698,-5.5257,-.4728;1.0329,2.0111,1.1338;1.2596,3.0713,-1.7529;-.3756,3.8361,1.7793;.7782,5.1348,2.0015;-.4748,5.286,.7767;2.8392,4.605,-1.0246;1.6775,5.874,-.6598;2.817,5.3477,.5748;3.768,2.8421,.271;1.3199,.0966,-.4703;2.6179,-.9416,-1.0582;2.2678,-.8743,.6562;5.0113,-.364,.4713;4.9572,.0328,-1.2321;5.4417,1.264,-.0611;-3.1872,2.0999,-.8128;-.8275,-.0316,1.2077;-4.053,.0703,-1.6295;-3.8746,-2.3816,-1.8908;-2.1814,-3.6513,-.6389;.3005,-4.6535,2.3505;.5151,-2.6129,-1.4181;1.7791,-6.4237,1.4676;1.9696,-4.3849,-2.2912;2.615,-6.3023,-.8619; 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 1647 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 1218 ENuc 2556.5561345991 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 6.018e-06 Time for diagonalization 0.665 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.602 sec Total time needed 1.281 sec 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 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 1 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-1.3319,2.3075,.1136;-1.0762,2.1703,-2.0969;-.4539,-2.5533,1.0897;-3.8621,2.1585,2.2265;1.1761,3.9912,.2466;1.5872,2.5673,.3825;.7291,2.9937,-.811;.2122,4.5814,1.2492;2.1865,5.0012,-.2466;2.9797,2.102,.1687;-.6254,2.4667,-1.0178;3.3239,.8383,-.0944;2.3238,-.2666,-.2518;4.7585,.4323,-.234;-2.5906,1.6674,-.0027;-2.4621,.173,-.1924;-3.2871,1.9547,1.2535;-1.498,-.5318,.5186;-3.3123,-.4846,-1.0677;-1.3923,-1.902,.343;-3.2073,-1.8606,-1.217;-2.2523,-2.5779,-.5161;.3146,-3.5334,.5223;.6694,-4.6021,1.3337;.7808,-3.4495,-.7842;1.5021,-5.5922,.8323;1.6056,-4.4519,-1.2739;1.9698,-5.5257,-.4728;1.0329,2.0111,1.1338;1.2596,3.0713,-1.7529;-.3756,3.8361,1.7793;.7782,5.1348,2.0015;-.4748,5.286,.7767;2.8392,4.605,-1.0246;1.6775,5.874,-.6598;2.817,5.3477,.5748;3.768,2.8421,.271;1.3199,.0966,-.4703;2.6179,-.9416,-1.0582;2.2678,-.8743,.6562;5.0113,-.364,.4713;4.9572,.0328,-1.2321;5.4417,1.264,-.0611;-3.1872,2.0999,-.8128;-.8275,-.0316,1.2077;-4.053,.0703,-1.6295;-3.8746,-2.3816,-1.8908;-2.1814,-3.6513,-.6389;.3005,-4.6535,2.3505;.5151,-2.6129,-1.4181;1.7791,-6.4237,1.4676;1.9696,-4.3849,-2.2912;2.615,-6.3023,-.8619; 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" 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-1.3319,2.3075,.1136;-1.0762,2.1703,-2.0969;-.4539,-2.5533,1.0897;-3.8621,2.1585,2.2265;1.1761,3.9912,.2466;1.5872,2.5673,.3825;.7291,2.9937,-.811;.2122,4.5814,1.2492;2.1865,5.0012,-.2466;2.9797,2.102,.1687;-.6254,2.4667,-1.0178;3.3239,.8383,-.0944;2.3238,-.2666,-.2518;4.7585,.4323,-.234;-2.5906,1.6674,-.0027;-2.4621,.173,-.1924;-3.2871,1.9547,1.2535;-1.498,-.5318,.5186;-3.3123,-.4846,-1.0677;-1.3923,-1.902,.343;-3.2073,-1.8606,-1.217;-2.2523,-2.5779,-.5161;.3146,-3.5334,.5223;.6694,-4.6021,1.3337;.7808,-3.4495,-.7842;1.5021,-5.5922,.8323;1.6056,-4.4519,-1.2739;1.9698,-5.5257,-.4728;1.0329,2.0111,1.1338;1.2596,3.0713,-1.7529;-.3756,3.8361,1.7793;.7782,5.1348,2.0015;-.4748,5.286,.7767;2.8392,4.605,-1.0246;1.6775,5.874,-.6598;2.817,5.3477,.5748;3.768,2.8421,.271;1.3199,.0966,-.4703;2.6179,-.9416,-1.0582;2.2678,-.8743,.6562;5.0113,-.364,.4713;4.9572,.0328,-1.2321;5.4417,1.264,-.0611;-3.1872,2.0999,-.8128;-.8275,-.0316,1.2077;-4.053,.0703,-1.6295;-3.8746,-2.3816,-1.8908;-2.1814,-3.6513,-.6389;.3005,-4.6535,2.3505;.5151,-2.6129,-1.4181;1.7791,-6.4237,1.4676;1.9696,-4.3849,-2.2912;2.615,-6.3023,-.8619; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 3157 GEPOL Volume 2706.3646 GEPOL Surface-area 1568.7684 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.0s) Overall time for CPCM initialization 1.1s -1210.10274261 2556.55613460 -3766.65887720 -6724.09277645 2957.43389924 -0.03099713 -2414.81344310 1204.71070050 2.00447580 99.999787226770 99.999787226770 199.999574453540 -118.584760563014 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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1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 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 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 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 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 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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36.5511 36.6851 36.7243 36.9276 37.1531 37.2647 37.3712 37.4209 37.5248 37.6091 37.7573 37.8707 38.0335 38.1197 38.1995 38.2274 38.3819 38.6348 38.6640 38.8235 38.8847 38.9416 39.0305 39.1215 39.3003 39.3694 39.5725 39.6541 39.8452 39.8890 40.0425 40.2151 40.3287 40.4613 40.6219 40.7319 40.8373 40.9218 41.0465 41.2596 41.3878 41.4913 41.5345 41.8603 41.9809 42.0141 42.0866 42.1649 42.3564 42.4804 42.6622 42.9506 43.0123 43.1187 43.2056 43.2975 43.3141 43.4504 43.5753 43.6753 43.7563 43.7986 44.0576 44.1750 44.1939 44.3289 44.3450 44.5596 44.7960 44.8533 44.9611 45.0742 45.1456 45.3399 45.4203 45.5516 45.7200 45.8631 45.8829 45.9879 46.1340 46.1737 46.3999 46.4605 46.6820 46.8226 46.9058 47.0742 47.2452 47.3646 47.4135 47.5392 47.7875 47.9204 48.0744 48.1748 48.3296 48.5400 48.6396 48.7828 48.9057 48.9960 49.0695 49.2381 49.5836 49.7685 49.9132 49.9567 50.2430 50.3537 50.5285 50.7999 51.1522 51.3947 51.6257 51.7546 52.0136 52.0721 52.3797 52.4497 52.6616 52.7827 52.9750 53.0919 53.5654 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