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:-1.8879,.6039,1.2032;-2.3213,.3144,-2.5231;-1.9718,-.1484,-.3118;2.1471,-1.9327,-.3376;.742,-1.5797,.1352;3.2271,-1.7486,.7269;-.323,-1.9216,-.8975;3.2996,-.3583,1.3547;-1.7419,-1.5763,-.4697;3.5292,.7755,.3629;3.6574,2.1289,1.0459;-2.2331,.6954,-1.3613;-2.3833,2.0473,-.8438;-2.2232,2.1231,.4872;2.3868,-1.338,-1.225;2.1637,-2.9759,-.6695;.6973,-.5124,.3704;.5245,-2.1073,1.0712;4.199,-1.9935,.2866;3.0668,-2.4821,1.5237;-.3019,-2.996,-1.1036;-.1029,-1.4242,-1.8462;4.1102,-.3542,2.0909;2.3864,-.1583,1.9253;-1.9905,-2.0686,.4723;-2.4583,-1.9397,-1.2071;4.4329,.5722,-.2209;2.7076,.8169,-.358;2.7563,2.3743,1.6123;4.4967,2.1458,1.7445;3.8164,2.931,.3234;-2.602,2.8884,-1.4844;-2.2836,3.0025,1.1125; 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 1026.5760899705 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 5.355e-05 Time for diagonalization 0.165 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.117 sec Total time needed 0.284 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:-1.8879,.6039,1.2032;-2.3213,.3144,-2.5231;-1.9718,-.1484,-.3118;2.1471,-1.9327,-.3376;.742,-1.5797,.1352;3.2271,-1.7486,.7269;-.323,-1.9216,-.8975;3.2996,-.3583,1.3547;-1.7419,-1.5763,-.4697;3.5292,.7755,.3629;3.6574,2.1289,1.0459;-2.2331,.6954,-1.3613;-2.3833,2.0473,-.8438;-2.2232,2.1231,.4872;2.3868,-1.338,-1.225;2.1637,-2.9759,-.6695;.6973,-.5124,.3704;.5245,-2.1073,1.0712;4.199,-1.9935,.2866;3.0668,-2.4821,1.5237;-.3019,-2.996,-1.1036;-.1029,-1.4242,-1.8462;4.1102,-.3542,2.0909;2.3864,-.1583,1.9253;-1.9905,-2.0686,.4723;-2.4583,-1.9397,-1.2071;4.4329,.5722,-.2209;2.7076,.8169,-.358;2.7563,2.3743,1.6123;4.4967,2.1458,1.7445;3.8164,2.931,.3234;-2.602,2.8884,-1.4844;-2.2836,3.0025,1.1125; 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:-1.8879,.6039,1.2032;-2.3213,.3144,-2.5231;-1.9718,-.1484,-.3118;2.1471,-1.9327,-.3376;.742,-1.5797,.1352;3.2271,-1.7486,.7269;-.323,-1.9216,-.8975;3.2996,-.3583,1.3547;-1.7419,-1.5763,-.4697;3.5292,.7755,.3629;3.6574,2.1289,1.0459;-2.2331,.6954,-1.3613;-2.3833,2.0473,-.8438;-2.2232,2.1231,.4872;2.3868,-1.338,-1.225;2.1637,-2.9759,-.6695;.6973,-.5124,.3704;.5245,-2.1073,1.0712;4.199,-1.9935,.2866;3.0668,-2.4821,1.5237;-.3019,-2.996,-1.1036;-.1029,-1.4242,-1.8462;4.1102,-.3542,2.0909;2.3864,-.1583,1.9253;-1.9905,-2.0686,.4723;-2.4583,-1.9397,-1.2071;4.4329,.5722,-.2209;2.7076,.8169,-.358;2.7563,2.3743,1.6123;4.4967,2.1458,1.7445;3.8164,2.931,.3234;-2.602,2.8884,-1.4844;-2.2836,3.0025,1.1125; 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! ( 0.4s) GEPOL surface points 1488 GEPOL Volume 1776.9568 GEPOL Surface-area 928.3350 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -958.86413032 1026.57608997 -1985.44022029 -3347.51529339 1362.07507311 -0.02056841 -1914.36898275 955.50485244 2.00351571 58.000432841198 58.000432841198 116.000865682396 -75.344062416740 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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107.9721 108.1199 108.1619 108.4560 108.6413 108.7392 109.0596 109.3491 109.4516 109.7684 110.0942 110.3497 110.5090 110.5747 110.8154 111.1808 111.2948 111.7798 112.0471 112.2340 112.4938 112.5547 112.7452 112.8725 113.1281 113.3879 113.5400 113.6606 113.7912 113.9470 114.3650 114.5791 114.6376 115.1022 115.1696 115.2398 115.4942 115.7895 115.9985 116.3325 116.4334 116.8022 117.0865 117.1541 117.6006 117.8168 118.1798 118.4761 118.8398 118.9726 119.3424 119.4861 119.5776 119.9439 120.2710 120.3336 120.5345 120.8787 120.9784 121.2934 121.4860 121.6566 121.8679 122.1710 122.5037 122.6703 122.7907 123.0295 123.3189 123.6013 123.9034 124.0703 124.6228 125.3157 125.4679 125.8489 126.7434 126.9558 127.1115 127.6958 128.1704 128.6196 128.7927 129.1402 129.4114 129.9652 130.0973 130.3741 130.6978 130.8651 131.3470 131.6632 131.6912 132.0122 132.2233 132.7055 133.3016 133.6773 134.3230 134.6713 134.9181 135.4334 135.7390 135.9448 136.1588 136.4620 136.6109 136.6405 137.2903 137.5244 137.6845 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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 0.115763 -0.550968 -0.073423 -0.139713 -0.130831 -0.162668 -0.087869 -0.124616 -0.102634 -0.091636 -0.275179 0.325714 -0.276652 -0.060748 0.073300 0.076961 0.047600 0.076953 0.075818 0.072723 0.079042 0.072854 0.076995 0.059505 0.118644 0.111633 0.062323 0.055173 0.074675 0.078817 0.090844 0.158663 0.172937 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 15.8842 8.5510 7.0734 6.1397 6.1308 6.1627 6.0879 6.1246 6.1026 6.0916 6.2752 5.6743 6.2767 6.0607 0.9267 0.9230 0.9524 0.9230 0.9242 0.9273 0.9210 0.9271 0.9230 0.9405 0.8814 0.8884 0.9377 0.9448 0.9253 0.9212 0.9092 0.8413 0.8271 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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