Orca 4.2.1 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 O O N N N N N 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 1 2 2 2 2 2 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 4 222.13929999999988 AuxInfo=1/0/N:16,17,11,12,13,9,10,14,15,8,7,3,6,5,4,1,2/E:(1,2)(3,4,5)/CRV:7.3,8.3,9.3,13.2,16.1,17.1/rA:36nO1O1NNNN2NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s3;;s5s6s9;s8;s8;s8;s1s3s4;s2s4s5;s9;s9;s9;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s7;s7;/rC:1.9947,1.5832,-.0634;-.5443,2.9534,-.109;1.7799,-.6901,.0145;-.0782,.6429,-.029;-2.1281,1.2637,-.0453;-.8417,-.4953,.0121;-3.2834,2.0047,-.069;3.1908,-1.0963,.031;-3.2497,-1.006,.0357;-2.0644,-.1002,.0026;3.8995,-.5539,1.2713;3.1774,-2.6219,.0836;3.9041,-.6411,-1.2412;1.3325,.5665,-.0283;-.8469,1.7826,-.0677;-3.2601,-1.9102,-1.1953;-3.2587,-1.8225,1.3267;-4.1393,-.374,.0145;1.0841,-1.4211,.0444;4.9219,-.933,1.3126;3.9527,.5339,1.2712;3.3901,-.8703,2.1831;2.6756,-3.0482,-.7879;2.671,-2.9874,.9797;4.1959,-3.0095,.0999;3.9559,.4441,-1.3174;4.927,-1.0206,-1.2517;3.3988,-1.0212,-2.1307;-2.3864,-2.5628,-1.2149;-3.2711,-1.3344,-2.1214;-4.1496,-2.5409,-1.1883;-3.2747,-1.1837,2.2105;-2.3823,-2.4684,1.3934;-4.1457,-2.4559,1.3615;-3.2964,2.6367,.7209;-3.3178,2.5513,-.9195; 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 1042 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 793 ENuc 1310.3543122251 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 5.075e-05 Time for diagonalization 0.181 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.125 sec Total time needed 0.308 sec 8 8 7 7 7 7 7 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 1 222.13929999999988 AuxInfo=1/0/N:16,17,11,12,13,9,10,14,15,8,7,3,6,5,4,1,2/E:(1,2)(3,4,5)/CRV:7.3,8.3,9.3,13.2,16.1,17.1/rA:36nO1O1NNNN2NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s3;;s5s6s9;s8;s8;s8;s1s3s4;s2s4s5;s9;s9;s9;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s7;s7;/rC:1.9947,1.5832,-.0634;-.5443,2.9534,-.109;1.7799,-.6901,.0145;-.0782,.6429,-.029;-2.1281,1.2637,-.0453;-.8417,-.4953,.0121;-3.2834,2.0047,-.069;3.1908,-1.0963,.031;-3.2497,-1.006,.0357;-2.0644,-.1002,.0026;3.8995,-.5539,1.2713;3.1774,-2.6219,.0836;3.9041,-.6411,-1.2412;1.3325,.5665,-.0283;-.8469,1.7826,-.0677;-3.2601,-1.9102,-1.1953;-3.2587,-1.8225,1.3267;-4.1393,-.374,.0145;1.0841,-1.4211,.0444;4.9219,-.933,1.3126;3.9527,.5339,1.2712;3.3901,-.8703,2.1831;2.6756,-3.0482,-.7879;2.671,-2.9874,.9797;4.1959,-3.0095,.0999;3.9559,.4441,-1.3174;4.927,-1.0206,-1.2517;3.3988,-1.0212,-2.1307;-2.3864,-2.5628,-1.2149;-3.2711,-1.3344,-2.1214;-4.1496,-2.5409,-1.1883;-3.2747,-1.1837,2.2105;-2.3823,-2.4684,1.3934;-4.1457,-2.4559,1.3615;-3.2964,2.6367,.7209;-3.3178,2.5513,-.9195; 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" 222.13929999999988 AuxInfo=1/0/N:16,17,11,12,13,9,10,14,15,8,7,3,6,5,4,1,2/E:(1,2)(3,4,5)/CRV:7.3,8.3,9.3,13.2,16.1,17.1/rA:36nO1O1NNNN2NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s3;;s5s6s9;s8;s8;s8;s1s3s4;s2s4s5;s9;s9;s9;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s7;s7;/rC:1.9947,1.5832,-.0634;-.5443,2.9534,-.109;1.7799,-.6901,.0145;-.0782,.6429,-.029;-2.1281,1.2637,-.0453;-.8417,-.4953,.0121;-3.2834,2.0047,-.069;3.1908,-1.0963,.031;-3.2497,-1.006,.0357;-2.0644,-.1002,.0026;3.8995,-.5539,1.2713;3.1774,-2.6219,.0836;3.9041,-.6411,-1.2412;1.3325,.5665,-.0283;-.8469,1.7826,-.0677;-3.2601,-1.9102,-1.1953;-3.2587,-1.8225,1.3267;-4.1393,-.374,.0145;1.0841,-1.4211,.0444;4.9219,-.933,1.3126;3.9527,.5339,1.2712;3.3901,-.8703,2.1831;2.6756,-3.0482,-.7879;2.671,-2.9874,.9797;4.1959,-3.0095,.0999;3.9559,.4441,-1.3174;4.927,-1.0206,-1.2517;3.3988,-1.0212,-2.1307;-2.3864,-2.5628,-1.2149;-3.2711,-1.3344,-2.1214;-4.1496,-2.5409,-1.1883;-3.2747,-1.1837,2.2105;-2.3823,-2.4684,1.3934;-4.1457,-2.4559,1.3615;-3.2964,2.6367,.7209;-3.3178,2.5513,-.9195; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES 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! ( 0.3s) GEPOL surface points 1554 GEPOL Volume 1792.5618 GEPOL Surface-area 970.7682 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -816.84717743 1310.35431223 -2127.20148965 -3712.52828774 1585.32679809 -0.03632412 -1630.17956430 813.33238687 2.00432147 64.999917887595 64.999917887595 129.999835775190 -78.088585742520 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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74.4945 74.7493 75.1994 75.6175 75.6801 76.2359 76.5022 76.8331 76.9002 77.2103 77.4176 77.6770 77.8953 78.0238 78.2791 78.8119 78.8602 79.2716 79.3198 79.3580 79.5197 79.7315 79.7899 80.5687 80.6102 80.8103 80.8494 80.8981 81.1238 81.3140 81.5884 81.8247 82.4301 82.5457 82.6119 83.0523 83.1516 83.2313 83.2773 83.5676 84.1702 84.1867 84.4873 84.5173 84.7780 84.9126 85.3104 85.4608 85.5167 86.0217 86.0973 86.3651 86.5413 86.5811 86.6157 86.7554 87.2443 87.4214 87.8368 88.1671 88.4638 88.6720 89.0346 89.1381 89.2317 89.3403 89.4258 89.6521 89.7584 89.9687 90.1529 90.3068 90.5021 90.6710 90.7549 90.9590 91.0820 91.5595 91.9382 91.9784 92.0077 92.2666 92.7099 92.9573 93.0252 93.1079 93.1855 93.2620 93.4326 93.7776 93.8611 94.3401 94.3810 94.5648 94.7992 94.8358 95.0287 95.1820 95.4500 95.6680 95.8631 95.8984 96.0388 96.4921 96.9287 97.1537 97.3609 97.4738 97.8596 97.9689 98.1550 98.5793 98.5812 98.6927 99.0311 99.3596 99.5740 99.8757 100.2588 100.4389 100.8234 100.9804 101.0078 101.3700 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