Orca 5.0.3 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 O 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 1 1 2 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 4 178.12319999999994 AuxInfo=1/0/N:6,7,14,11,12,9,10,4,5,8,13,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:29nOO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s8;s9;s10s11;s1s2s3;s3;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s3;s14;s14;s14;/rC:.8898,.4242,.7932;1.6106,.7878,-1.3143;3.0468,.228,.365;-.6663,-1.8265,-.0304;-1.2097,-.414,-.0025;-1.3803,-2.7298,-1.0301;-.7148,-2.435,1.3726;-.4136,.6583,.3976;-2.5352,-.1234,-.3216;-.8921,1.9551,.4665;-3.0364,1.1694,-.2544;-2.2149,2.214,.1413;1.8504,.5044,-.1607;4.2735,.2447,-.3913;.3814,-1.7896,-.3402;-.8455,-3.6769,-1.1181;-1.4226,-2.2851,-2.026;-2.401,-2.9663,-.7234;-1.7452,-2.5149,1.7259;-.1605,-1.838,2.0981;-.2841,-3.4383,1.3742;-3.196,-.9208,-.6369;-.2327,2.755,.7805;-4.0708,1.3581,-.5118;-2.596,3.2255,.1938;3.1007,.0175,1.3497;4.07,.4796,-1.432;4.7656,-.7273,-.3524;4.9615,.9954,-.0016; 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 851 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 644 ENuc 909.9188345818 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 6.263e-06 Time for diagonalization 0.158 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.129 sec Total time needed 0.292 sec 8 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 1 178.12319999999994 AuxInfo=1/0/N:6,7,14,11,12,9,10,4,5,8,13,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:29nOO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s8;s9;s10s11;s1s2s3;s3;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s3;s14;s14;s14;/rC:.8898,.4242,.7932;1.6106,.7878,-1.3143;3.0468,.228,.365;-.6663,-1.8265,-.0304;-1.2097,-.414,-.0025;-1.3803,-2.7298,-1.0301;-.7148,-2.435,1.3726;-.4136,.6583,.3976;-2.5352,-.1234,-.3216;-.8921,1.9551,.4665;-3.0364,1.1694,-.2544;-2.2149,2.214,.1413;1.8504,.5044,-.1607;4.2735,.2447,-.3913;.3814,-1.7896,-.3402;-.8455,-3.6769,-1.1181;-1.4226,-2.2851,-2.026;-2.401,-2.9663,-.7234;-1.7452,-2.5149,1.7259;-.1605,-1.838,2.0981;-.2841,-3.4383,1.3742;-3.196,-.9208,-.6369;-.2327,2.755,.7805;-4.0708,1.3581,-.5118;-2.596,3.2255,.1938;3.1007,.0175,1.3497;4.07,.4796,-1.432;4.7656,-.7273,-.3524;4.9615,.9954,-.0016; 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" 178.12319999999994 AuxInfo=1/0/N:6,7,14,11,12,9,10,4,5,8,13,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:29nOO1NCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s8;s9;s10s11;s1s2s3;s3;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s3;s14;s14;s14;/rC:.8898,.4242,.7932;1.6106,.7878,-1.3143;3.0468,.228,.365;-.6663,-1.8265,-.0304;-1.2097,-.414,-.0025;-1.3803,-2.7298,-1.0301;-.7148,-2.435,1.3726;-.4136,.6583,.3976;-2.5352,-.1234,-.3216;-.8921,1.9551,.4665;-3.0364,1.1694,-.2544;-2.2149,2.214,.1413;1.8504,.5044,-.1607;4.2735,.2447,-.3913;.3814,-1.7896,-.3402;-.8455,-3.6769,-1.1181;-1.4226,-2.2851,-2.026;-2.401,-2.9663,-.7234;-1.7452,-2.5149,1.7259;-.1605,-1.838,2.0981;-.2841,-3.4383,1.3742;-3.196,-.9208,-.6369;-.2327,2.755,.7805;-4.0708,1.3581,-.5118;-2.596,3.2255,.1938;3.1007,.0175,1.3497;4.07,.4796,-1.432;4.7656,-.7273,-.3524;4.9615,.9954,-.0016; 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 1736 GEPOL Volume 1398.8111 GEPOL Surface-area 846.0249 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -633.51038829 909.91883458 -1543.42922288 -2666.31105136 1122.88182848 -0.02330291 -1264.19727121 630.68688291 2.00447687 51.999931798070 51.999931798070 103.999863596141 -61.562073158701 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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149.4026 149.4422 149.5750 149.6998 150.3095 150.7886 151.0022 151.3123 151.7432 152.1644 152.9271 153.5500 153.8171 154.2005 154.4939 154.6997 154.9014 155.2830 155.6666 156.0098 156.6328 157.4970 157.7351 158.1899 158.7178 159.9710 160.0889 160.6097 161.2561 163.1668 164.1661 165.4898 167.2249 167.5441 168.3588 170.3826 172.9534 174.5025 175.7894 177.0805 179.1461 180.0826 180.9283 181.8254 184.6450 187.1656 188.3237 188.9703 193.5104 195.6407 196.2274 198.5032 204.7938 207.7111 618.1525 632.2969 634.0658 634.8155 636.2929 638.0039 645.8191 646.6497 647.2259 649.1312 657.2281 900.2286 1198.7650 1212.5824 -0.0000000 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 O 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 -0.346403 -0.512244 -0.210734 0.071135 0.022621 -0.293615 -0.287025 0.166117 -0.184484 -0.154627 -0.161887 -0.166410 0.476043 -0.142529 0.044962 0.100695 0.108940 0.083421 0.091293 0.091489 0.095595 0.144898 0.147903 0.155874 0.156657 0.178628 0.102615 0.110434 0.110636 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 O 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 8.3464 8.5122 7.2107 5.9289 5.9774 6.2936 6.2870 5.8339 6.1845 6.1546 6.1619 6.1664 5.5240 6.1425 0.9550 0.8993 0.8911 0.9166 0.9087 0.9085 0.9044 0.8551 0.8521 0.8441 0.8433 0.8214 0.8974 0.8896 0.8894 8.0000 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 -0.3464 -0.5122 -0.2107 0.0711 0.0226 -0.2936 -0.2870 0.1661 -0.1845 -0.1546 -0.1619 -0.1664 0.4760 -0.1425 0.0450 0.1007 0.1089 0.0834 0.0913 0.0915 0.0956 0.1449 0.1479 0.1559 0.1567 0.1786 0.1026 0.1104 0.1106 2.0564 2.0013 3.1991 3.8130 3.6861 3.9094 3.9132 3.7649 3.9198 4.0065 3.9212 3.9129 4.3057 3.8796 1.0192 1.0023 1.0023 1.0015 1.0029 1.0087 1.0031 0.9972 0.9981 0.9923 0.9900 1.0088 1.0182 0.9915 0.9914 2.0564 2.0013 3.1991 3.8130 3.6861 3.9094 3.9132 3.7649 3.9198 4.0065 3.9212 3.9129 4.3057 3.8796 1.0192 1.0023 1.0023 1.0015 1.0029 1.0087 1.0031 0.9972 0.9981 0.9923 0.9900 1.0088 1.0182 0.9915 0.9914 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8569 1.0824 1.8629 1.3136 0.9019 0.9601 0.9229 0.9252 0.9394 1.0212 1.3370 1.3495 0.9952 1.0027 0.9838 0.9866 0.9891 0.9956 1.4681 1.4471 0.9747 1.4135 0.9782 1.4133 0.9836 0.9809 0.9845 0.9821 0.9825 0 7 0 12 1 12 2 12 2 13 2 25 3 4 3 5 3 6 3 14 4 7 4 8 5 15 5 16 5 17 6 18 6 19 6 20 7 9 8 10 8 21 9 11 9 22 10 11 10 23 11 24 13 26 13 27 13 28 -0.011640281 -633.522028575239 0.38349 0.43007 0.81356 -10.73544 10.13285 -0.60259 0.39422 0.79938 1.19360 1.56514 3.97827