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 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 1 1 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 4 210.1219999999999 AuxInfo=1/0/N:9,10,16,14,13,12,11,8,7,15,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:29nOOOO1NCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s2s7;s6;s6;s3s7;s8;s11;s12s13;s3s4s5;s5;s9;s9;s9;s10;s10;s10;s12;s13;s14;s5;s16;s16;s16;/rC:.7722,1.2349,-.3524;2.8255,.3663,.1888;-1.6023,-.3747,-.8135;-2.3021,-.5016,1.3322;-3.6476,.3025,-.3225;2.132,1.6055,-.0443;.6943,-.1066,-.2586;1.9307,-.6384,.0665;2.1481,2.4328,1.2205;2.7412,2.3019,-1.238;-.3959,-.9189,-.4479;2.1289,-1.988,.2254;-.2258,-2.2955,-.2914;1.0152,-2.814,.0352;-2.5215,-.209,.1787;-4.8097,.6024,.4765;3.1724,2.6838,1.4956;1.6035,3.3652,1.0712;1.6893,1.8925,2.0496;2.7057,1.6672,-2.1245;2.2047,3.2262,-1.4533;3.781,2.5578,-1.0363;3.0978,-2.3953,.481;-1.073,-2.9537,-.4368;1.1275,-3.8835,.1513;-3.6843,.5119,-1.3083;-5.6839,.0751,.0955;-5.0229,1.6718,.4711;-4.6485,.293,1.505; 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 927 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 118 Dim 678 ENuc 1136.6984669562 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 8.181e-06 Time for diagonalization 0.160 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.411 sec Total time needed 0.573 sec 8 8 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 1 210.1219999999999 AuxInfo=1/0/N:9,10,16,14,13,12,11,8,7,15,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:29nOOOO1NCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s2s7;s6;s6;s3s7;s8;s11;s12s13;s3s4s5;s5;s9;s9;s9;s10;s10;s10;s12;s13;s14;s5;s16;s16;s16;/rC:.7722,1.2349,-.3524;2.8255,.3663,.1888;-1.6023,-.3747,-.8135;-2.3021,-.5016,1.3322;-3.6476,.3025,-.3225;2.132,1.6055,-.0443;.6943,-.1066,-.2586;1.9307,-.6384,.0665;2.1481,2.4328,1.2205;2.7412,2.3019,-1.238;-.3959,-.9189,-.4479;2.1289,-1.988,.2254;-.2258,-2.2955,-.2914;1.0152,-2.814,.0352;-2.5215,-.209,.1787;-4.8097,.6024,.4765;3.1724,2.6838,1.4956;1.6035,3.3652,1.0712;1.6893,1.8925,2.0496;2.7057,1.6672,-2.1245;2.2047,3.2262,-1.4533;3.781,2.5578,-1.0363;3.0978,-2.3953,.481;-1.073,-2.9536,-.4368;1.1275,-3.8835,.1513;-3.6843,.5119,-1.3083;-5.6839,.0751,.0955;-5.0229,1.6718,.4711;-4.6485,.293,1.505; 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" 210.1219999999999 AuxInfo=1/0/N:9,10,16,14,13,12,11,8,7,15,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:29nOOOO1NCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s2s7;s6;s6;s3s7;s8;s11;s12s13;s3s4s5;s5;s9;s9;s9;s10;s10;s10;s12;s13;s14;s5;s16;s16;s16;/rC:.7722,1.2349,-.3524;2.8255,.3663,.1888;-1.6023,-.3747,-.8135;-2.3021,-.5016,1.3322;-3.6476,.3025,-.3225;2.132,1.6055,-.0443;.6943,-.1066,-.2586;1.9307,-.6384,.0665;2.1481,2.4328,1.2205;2.7412,2.3019,-1.238;-.3959,-.9189,-.4479;2.1289,-1.988,.2254;-.2258,-2.2955,-.2914;1.0152,-2.814,.0352;-2.5215,-.209,.1787;-4.8097,.6024,.4765;3.1724,2.6838,1.4956;1.6035,3.3652,1.0712;1.6893,1.8925,2.0496;2.7057,1.6672,-2.1245;2.2047,3.2262,-1.4533;3.781,2.5578,-1.0363;3.0978,-2.3953,.481;-1.073,-2.9537,-.4368;1.1275,-3.8835,.1513;-3.6843,.5119,-1.3083;-5.6839,.0751,.0955;-5.0229,1.6718,.4711;-4.6485,.293,1.505; 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 1463.3777 GEPOL Surface-area 883.9645 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.76330303 1136.69846696 -1919.46176998 -3324.44121235 1404.97944236 -0.02712700 -1562.28054021 779.51723719 2.00416420 59.000056713610 59.000056713610 118.000113427220 -73.388543460778 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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127.7775 128.3063 128.6615 129.1338 129.2359 129.5203 129.7355 130.0450 130.3695 130.5293 130.9467 131.0882 131.3639 131.6027 132.0290 132.2016 132.6184 132.6352 133.1016 133.9117 134.0788 134.7414 135.3317 135.6358 136.1288 137.9712 138.5447 139.4011 140.1386 140.4377 140.9332 141.0882 141.2669 141.8839 142.5921 142.9704 143.3323 143.4916 143.7663 143.9378 144.1687 144.2596 145.0288 145.1874 145.4868 145.9734 146.0414 147.0005 147.4281 147.5648 147.9258 148.2280 148.5349 148.7205 149.0936 149.2200 149.2273 149.3839 149.4867 150.0260 150.7040 150.8347 151.4315 151.5775 153.3711 153.6454 153.7182 153.9260 154.2115 154.7302 155.0797 155.4035 155.6327 155.9241 156.1271 156.9965 157.1177 157.2197 157.5555 158.0415 159.1175 160.8921 161.5641 162.3262 162.7531 163.0128 163.9275 164.7036 165.1236 166.0967 166.8815 168.0076 168.8049 169.1549 171.9100 172.0475 173.0351 173.9146 175.9848 176.7528 178.9473 179.1032 180.5968 180.8100 181.1519 182.1299 184.8088 185.7040 186.3837 187.5657 188.3784 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