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:-3.2604,-.5533,.4435;-1.4906,2.1765,-1.4496;-2.0755,.1616,-.5325;2.2652,-1.9705,.8476;1.3108,-1.5887,-.2804;2.8824,-.7974,1.6072;.1127,-.7683,.1807;3.6688,.1931,.7521;-.9069,-.5984,-.9359;4.8601,-.4162,.0229;5.6789,.6206,-.731;-2.2665,1.4965,-.7894;-3.5106,1.9149,-.1593;-4.1172,.9288,.5186;3.0586,-2.6009,.436;1.7298,-2.604,1.5624;.953,-2.5093,-.7529;1.8481,-1.0441,-1.0636;3.5435,-1.1992,2.382;2.0986,-.2559,2.1456;.4286,.2196,.5259;-.3595,-1.2628,1.0362;4.0258,1.0005,1.4002;3.0053,.6737,.0245;-1.2359,-1.5715,-1.3082;-.467,-.0721,-1.7834;5.5011,-.9322,.7455;4.52,-1.1827,-.6799;6.0767,1.3821,-.0568;6.5264,.1656,-1.2463;5.0764,1.1333,-1.4839;-3.8837,2.9248,-.2373;-5.0442,.9774,1.0714; 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 992.3004844588 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 4.754e-05 Time for diagonalization 0.171 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.116 sec Total time needed 0.290 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:-3.2604,-.5533,.4435;-1.4906,2.1765,-1.4496;-2.0755,.1616,-.5325;2.2652,-1.9705,.8476;1.3108,-1.5887,-.2804;2.8824,-.7974,1.6072;.1127,-.7683,.1807;3.6688,.1931,.7521;-.9069,-.5984,-.9359;4.8601,-.4162,.0229;5.6789,.6206,-.731;-2.2665,1.4965,-.7894;-3.5106,1.9149,-.1593;-4.1172,.9288,.5186;3.0586,-2.6009,.436;1.7298,-2.604,1.5624;.953,-2.5093,-.7529;1.8481,-1.0441,-1.0636;3.5435,-1.1992,2.382;2.0986,-.2559,2.1456;.4286,.2196,.5259;-.3595,-1.2628,1.0362;4.0258,1.0005,1.4002;3.0053,.6737,.0245;-1.2359,-1.5715,-1.3082;-.467,-.0721,-1.7834;5.5011,-.9322,.7455;4.52,-1.1827,-.6799;6.0767,1.3821,-.0568;6.5264,.1656,-1.2463;5.0764,1.1333,-1.4839;-3.8837,2.9248,-.2373;-5.0442,.9774,1.0714; 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:-3.2604,-.5533,.4435;-1.4906,2.1765,-1.4496;-2.0755,.1616,-.5325;2.2652,-1.9705,.8476;1.3108,-1.5887,-.2804;2.8824,-.7974,1.6072;.1127,-.7683,.1807;3.6688,.1931,.7521;-.9069,-.5984,-.9359;4.8601,-.4162,.0229;5.6789,.6206,-.731;-2.2665,1.4965,-.7894;-3.5106,1.9149,-.1593;-4.1172,.9288,.5186;3.0586,-2.6009,.436;1.7298,-2.604,1.5624;.953,-2.5093,-.7529;1.8481,-1.0441,-1.0636;3.5435,-1.1992,2.382;2.0986,-.2559,2.1456;.4286,.2196,.5259;-.3595,-1.2628,1.0362;4.0258,1.0005,1.4002;3.0053,.6737,.0245;-1.2359,-1.5715,-1.3082;-.467,-.0721,-1.7834;5.5011,-.9322,.7455;4.52,-1.1827,-.6799;6.0767,1.3821,-.0568;6.5264,.1656,-1.2463;5.0764,1.1333,-1.4839;-3.8837,2.9248,-.2373;-5.0442,.9774,1.0714; 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! ( 0.3s) GEPOL surface points 1305 GEPOL Volume 1750.1670 GEPOL Surface-area 948.3506 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -958.86399708 992.30048446 -1951.16448154 -3279.01484509 1327.85036354 -0.02069839 -1914.37475979 955.51076271 2.00350936 58.000069345593 58.000069345593 116.000138691187 -75.345081340526 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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107.7522 108.0253 108.2381 108.3899 108.7212 108.9215 109.0386 109.2119 109.3958 109.5614 109.7555 109.9541 110.3432 110.5216 110.8194 110.8308 111.3315 111.6462 111.8664 111.9012 112.1135 112.5077 112.6316 112.9187 113.2686 113.5334 113.6256 114.0199 114.0985 114.2410 114.3539 114.4939 114.8166 114.9445 115.0468 115.1477 115.5409 115.7309 116.0868 116.4021 116.6043 116.7450 116.9131 117.1244 117.6561 117.7330 118.2125 118.5966 118.8061 119.1037 119.1770 119.3422 119.6027 119.8855 120.0160 120.5889 120.7608 120.9118 121.0975 121.3026 121.5578 121.6624 121.8446 122.1847 122.3551 122.6220 122.8066 123.2562 123.3488 123.5095 123.9079 124.1633 125.0463 125.3322 125.5687 126.1887 126.3359 126.8314 127.5447 127.7722 128.1004 128.4490 129.0635 129.3715 129.6915 129.9753 130.1953 130.4546 130.7629 130.7980 131.0999 131.4439 131.5946 132.0710 132.3856 132.8690 133.1764 133.6505 134.0788 134.6612 134.9797 135.1412 135.5070 135.6008 136.1251 136.5004 136.5947 136.8627 137.3950 137.5487 137.7565 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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 0.115448 -0.550734 -0.073892 -0.167633 -0.142093 -0.160913 -0.095725 -0.126261 -0.088779 -0.083868 -0.280933 0.321210 -0.273659 -0.068641 0.082704 0.079069 0.082025 0.076763 0.079004 0.079747 0.075100 0.068814 0.075329 0.061851 0.122923 0.100657 0.058761 0.055315 0.077817 0.089619 0.079155 0.159221 0.172598 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 15.8846 8.5507 7.0739 6.1676 6.1421 6.1609 6.0957 6.1263 6.0888 6.0839 6.2809 5.6788 6.2737 6.0686 0.9173 0.9209 0.9180 0.9232 0.9210 0.9203 0.9249 0.9312 0.9247 0.9381 0.8771 0.8993 0.9412 0.9447 0.9222 0.9104 0.9208 0.8408 0.8274 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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