Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S O N 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 1 2 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-3.234,-.9494,.2687;-2.4993,2.2591,-1.5581;-2.3266,.1861,-.6013;2.2923,.1885,1.3513;1.4251,-.0067,.1125;3.7927,.0729,1.0938;-.0556,.2083,.4004;4.2406,-1.3075,.6233;-.9115,-.0303,-.8356;5.7562,-1.477,.5488;6.4368,-.5597,-.4582;-3.0102,1.3241,-.9548;-4.3859,1.1981,-.4948;-4.621,.053,.1626;1.9985,-.5386,2.1161;2.0837,1.1753,1.776;1.569,-1.0135,-.2909;1.749,.6866,-.6714;4.3247,.3199,2.0186;4.0876,.8335,.3642;-.2229,1.2269,.7615;-.3717,-.466,1.2029;3.8109,-1.5283,-.3588;3.8356,-2.0616,1.3066;-.7685,-1.0445,-1.2143;-.6221,.6478,-1.6381;6.1885,-1.3129,1.5409;5.9812,-2.5154,.2906;6.3344,.4933,-.1922;7.5056,-.7706,-.523;6.0178,-.6881,-1.4588;-5.1235,1.966,-.6732;-5.5496,-.2794,.6034; 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 Number of auxiliary basis functions 897 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 711 ENuc 965.2006229083 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 4.129e-05 Time for diagonalization 0.166 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.124 sec Total time needed 0.292 sec 16 8 7 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 1 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-3.234,-.9494,.2687;-2.4993,2.2591,-1.5581;-2.3266,.1861,-.6013;2.2923,.1885,1.3513;1.4251,-.0067,.1125;3.7927,.0729,1.0938;-.0556,.2083,.4004;4.2406,-1.3075,.6233;-.9115,-.0303,-.8356;5.7562,-1.477,.5488;6.4368,-.5597,-.4582;-3.0102,1.3241,-.9548;-4.3859,1.1981,-.4948;-4.621,.053,.1626;1.9985,-.5386,2.1161;2.0837,1.1753,1.776;1.569,-1.0135,-.2909;1.749,.6866,-.6714;4.3247,.3199,2.0186;4.0876,.8335,.3642;-.2229,1.2269,.7615;-.3717,-.466,1.2029;3.8109,-1.5283,-.3588;3.8356,-2.0616,1.3066;-.7685,-1.0445,-1.2143;-.6221,.6478,-1.6381;6.1885,-1.3129,1.5409;5.9812,-2.5154,.2906;6.3344,.4933,-.1922;7.5056,-.7706,-.523;6.0178,-.6881,-1.4588;-5.1235,1.966,-.6732;-5.5496,-.2794,.6034; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-3.234,-.9494,.2687;-2.4993,2.2591,-1.5581;-2.3266,.1861,-.6013;2.2923,.1885,1.3513;1.4251,-.0067,.1125;3.7927,.0729,1.0938;-.0556,.2083,.4004;4.2406,-1.3075,.6233;-.9115,-.0303,-.8356;5.7562,-1.477,.5488;6.4368,-.5597,-.4582;-3.0102,1.3241,-.9548;-4.3859,1.1981,-.4948;-4.621,.053,.1626;1.9985,-.5386,2.1161;2.0837,1.1753,1.776;1.569,-1.0135,-.2909;1.749,.6866,-.6714;4.3247,.3199,2.0186;4.0876,.8335,.3642;-.2229,1.2269,.7615;-.3717,-.466,1.2029;3.8109,-1.5283,-.3588;3.8356,-2.0616,1.3066;-.7685,-1.0445,-1.2143;-.6221,.6478,-1.6381;6.1885,-1.3129,1.5409;5.9812,-2.5154,.2906;6.3344,.4933,-.1922;7.5056,-.7706,-.523;6.0178,-.6881,-1.4588;-5.1235,1.966,-.6732;-5.5496,-.2794,.6034; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM S O N C H 2.4900 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! ( 0.2s) GEPOL surface points 1294 GEPOL Volume 1741.0361 GEPOL Surface-area 962.1526 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.4s -958.86483480 965.20062291 -1924.06545771 -3224.73086145 1300.66540374 -0.02057437 -1914.37486570 955.51003090 2.00351101 58.000218446214 58.000218446214 116.000436892428 -75.343267988553 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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107.9946 108.0085 108.1378 108.2961 108.5525 108.6107 108.9782 109.1481 109.2382 109.6378 109.8383 109.9406 110.1974 110.4393 110.6148 110.8889 110.9713 111.2313 111.2794 111.6675 111.9934 112.5256 112.9654 112.9797 113.3591 113.4886 113.7352 113.9248 114.0326 114.2245 114.4398 114.6525 114.7352 114.8256 115.1483 115.3733 115.4146 115.6215 115.8702 115.9923 116.2324 116.7031 116.8067 116.9520 117.2081 117.4003 117.6713 118.2103 118.4905 118.7105 119.0125 119.3065 119.4853 119.5702 119.6996 119.9586 120.0298 120.5426 120.8575 121.0772 121.4519 121.5398 121.8876 122.0166 122.1908 122.2511 122.6523 122.9250 123.1932 123.5940 123.8098 124.3997 124.8330 125.0464 125.5824 126.1211 126.4892 126.6380 127.1925 127.4474 127.6122 128.0076 128.5045 128.6852 129.1275 129.6315 129.8217 129.9641 130.2506 130.6609 130.7561 130.9069 131.2658 132.0394 132.5190 132.6489 132.9214 133.6116 134.0219 134.1555 134.9992 135.3685 135.5878 135.7784 135.9447 136.2625 136.6027 137.1574 137.2757 137.4614 137.9259 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27 28 29 30 31 32 S O N 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 0.115103 -0.549628 -0.074916 -0.136878 -0.130548 -0.136067 -0.090668 -0.114054 -0.081633 -0.119985 -0.274068 0.316775 -0.269368 -0.069905 0.065794 0.073250 0.065760 0.070894 0.074501 0.064375 0.077313 0.064017 0.062224 0.070241 0.122234 0.098429 0.055969 0.068616 0.079387 0.091480 0.079922 0.159049 0.172386 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 S O N 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 15.8849 8.5496 7.0749 6.1369 6.1305 6.1361 6.0907 6.1141 6.0816 6.1200 6.2741 5.6832 6.2694 6.0699 0.9342 0.9268 0.9342 0.9291 0.9255 0.9356 0.9227 0.9360 0.9378 0.9298 0.8778 0.9016 0.9440 0.9314 0.9206 0.9085 0.9201 0.8410 0.8276 16.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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