Orca 5.0.2 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 36 37 38 39 40 41 42 43 44 F F F O O O N N C C C C C 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 H H 1 1 1 2 2 2 3 3 4 4 4 4 4 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 5 5 325.17800959999977 AuxInfo=1/0/N:12,13,23,21,22,17,18,11,20,10,19,16,9,15,14,24,1,2,3,8,7,6,5,4/E:(1,2)(4,5)(6,7)(17,18,19)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,22.1,23.1/rA:45nFFFOO1O1NNCCCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s8s9;s10;s10;s4s5s7;s6s8;s15;s16;s16;;s4;s17s19;s18s19;s19;s1s2s3s20;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s7;s8;s17;s18;s20;s20;s21;s22;s23;s23;s23;/rC:-1.1541,-3.3358,-1.0925;-2.3993,-3.4717,.664;-1.6483,-1.5581,.0046;1.0039,-2.4678,.4155;.7724,-.5906,1.6596;.8477,3.146,.559;2.3826,-.7891,.0543;.7989,1.4733,-.9423;2.8778,.5747,.0748;4.4109,.6257,.0299;2.2374,1.3803,-1.0596;5.0154,.0116,-1.2294;5.0176,-.0008,1.2791;1.3381,-1.2059,.778;.2036,2.3242,-.0921;-1.283,2.2586,.0258;-1.8898,3.0035,1.037;-2.0985,1.5089,-.82;-4.0821,2.2399,.3597;-.122,-3.0661,1.0178;-3.2633,2.9935,1.1995;-3.4741,1.499,-.6502;-5.5705,2.2553,.524;-1.3361,-2.8529,.1418;2.5733,1.0162,1.0245;4.6628,1.6913,.0347;2.6683,2.3811,-1.089;2.4518,.9144,-2.0212;4.6446,.4766,-2.1434;6.0987,.1379,-1.2226;4.8236,-1.0618,-1.2967;6.0978,.1505,1.2986;4.6061,.4407,2.1885;4.8396,-1.0765,1.3196;2.6925,-1.384,-.7014;.2633,.7215,-1.3457;-1.2845,3.5965,1.709;-1.6896,.9337,-1.6406;-.3206,-2.6875,2.0212;.0798,-4.135,1.0895;-3.7073,3.5795,1.9951;-4.0844,.9074,-1.3214;-6.0364,1.392,.0512;-5.8562,2.2641,1.5757;-6.001,3.1494,.0683; 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 1407 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 1038 ENuc 2239.0335651109 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 6.462e-06 Time for diagonalization 0.378 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.175 sec Total time needed 0.558 sec 9 9 9 8 8 8 7 7 6 6 6 6 6 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 1 1 325.17800959999977 AuxInfo=1/0/N:12,13,23,21,22,17,18,11,20,10,19,16,9,15,14,24,1,2,3,8,7,6,5,4/E:(1,2)(4,5)(6,7)(17,18,19)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,22.1,23.1/rA:45nFFFOO1O1NNCCCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s8s9;s10;s10;s4s5s7;s6s8;s15;s16;s16;;s4;s17s19;s18s19;s19;s1s2s3s20;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s7;s8;s17;s18;s20;s20;s21;s22;s23;s23;s23;/rC:-1.154,-3.3358,-1.0925;-2.3993,-3.4717,.664;-1.6483,-1.5581,.0046;1.0039,-2.4678,.4155;.7724,-.5906,1.6596;.8477,3.146,.559;2.3826,-.7891,.0543;.7989,1.4733,-.9423;2.8778,.5747,.0748;4.4109,.6257,.0299;2.2374,1.3803,-1.0596;5.0154,.0116,-1.2294;5.0176,-.0008,1.2791;1.3381,-1.2059,.778;.2036,2.3242,-.0921;-1.283,2.2586,.0258;-1.8898,3.0035,1.037;-2.0985,1.5089,-.82;-4.0821,2.2399,.3597;-.122,-3.0661,1.0178;-3.2633,2.9935,1.1995;-3.4741,1.499,-.6502;-5.5705,2.2553,.524;-1.3361,-2.8529,.1418;2.5733,1.0162,1.0245;4.6628,1.6913,.0347;2.6683,2.3811,-1.089;2.4518,.9144,-2.0212;4.6446,.4766,-2.1434;6.0987,.1379,-1.2226;4.8236,-1.0619,-1.2967;6.0978,.1505,1.2986;4.6061,.4407,2.1885;4.8396,-1.0765,1.3196;2.6925,-1.384,-.7014;.2633,.7215,-1.3457;-1.2845,3.5965,1.709;-1.6896,.9337,-1.6406;-.3206,-2.6875,2.0212;.0798,-4.135,1.0895;-3.7073,3.5795,1.9951;-4.0844,.9074,-1.3214;-6.0364,1.392,.0512;-5.8562,2.2641,1.5757;-6.001,3.1494,.0683; 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 "WATER" 325.17800959999977 AuxInfo=1/0/N:12,13,23,21,22,17,18,11,20,10,19,16,9,15,14,24,1,2,3,8,7,6,5,4/E:(1,2)(4,5)(6,7)(17,18,19)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,22.1,23.1/rA:45nFFFOO1O1NNCCCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s8s9;s10;s10;s4s5s7;s6s8;s15;s16;s16;;s4;s17s19;s18s19;s19;s1s2s3s20;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s7;s8;s17;s18;s20;s20;s21;s22;s23;s23;s23;/rC:-1.1541,-3.3358,-1.0925;-2.3993,-3.4717,.664;-1.6483,-1.5581,.0046;1.0039,-2.4678,.4155;.7724,-.5906,1.6596;.8477,3.146,.559;2.3826,-.7891,.0543;.7989,1.4733,-.9423;2.8778,.5747,.0748;4.4109,.6257,.0299;2.2374,1.3803,-1.0596;5.0154,.0116,-1.2294;5.0176,-.0008,1.2791;1.3381,-1.2059,.778;.2036,2.3242,-.0921;-1.283,2.2586,.0258;-1.8898,3.0035,1.037;-2.0985,1.5089,-.82;-4.0821,2.2399,.3597;-.122,-3.0661,1.0178;-3.2633,2.9935,1.1995;-3.4741,1.499,-.6502;-5.5705,2.2553,.524;-1.3361,-2.8529,.1418;2.5733,1.0162,1.0245;4.6628,1.6913,.0347;2.6683,2.3811,-1.089;2.4518,.9144,-2.0212;4.6446,.4766,-2.1434;6.0987,.1379,-1.2226;4.8236,-1.0618,-1.2967;6.0978,.1505,1.2986;4.6061,.4407,2.1885;4.8396,-1.0765,1.3196;2.6925,-1.384,-.7014;.2633,.7215,-1.3457;-1.2845,3.5965,1.709;-1.6896,.9337,-1.6406;-.3206,-2.6875,2.0212;.0798,-4.135,1.0895;-3.7073,3.5795,1.9951;-4.0844,.9074,-1.3214;-6.0364,1.392,.0512;-5.8562,2.2641,1.5757;-6.001,3.1494,.0683; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM F O N C H 1.7300 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2642 GEPOL Volume 2254.1329 GEPOL Surface-area 1321.3451 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.7s -1257.31229053 2239.03356511 -3496.34585564 -6174.42906078 2678.08320514 -0.05546631 -2509.49800176 1252.18571123 2.00409410 91.000148884120 91.000148884120 182.000297768240 -115.097311559830 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 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80.7509 81.0103 81.1126 81.1342 81.4769 81.5693 81.7233 81.9102 82.2095 82.4571 82.6443 82.6988 82.7730 82.9164 82.9754 83.0672 83.4349 83.6214 83.6623 83.9583 84.1952 84.3384 84.4925 84.7730 84.8065 85.0739 85.1833 85.3372 85.4851 85.5777 85.6822 85.7739 85.9265 85.9889 86.1106 86.2277 86.2902 86.3919 86.6571 86.8148 86.9104 87.1161 87.2944 87.4857 87.5853 87.6738 87.9511 88.0238 88.2747 88.4222 88.5172 88.8489 88.8907 88.9557 89.1672 89.2009 89.3509 89.4325 89.5349 89.5843 89.7214 89.8846 90.0433 90.1547 90.4405 90.6283 90.8445 90.9995 91.1881 91.2396 91.3206 91.3875 91.7103 91.8738 92.0510 92.2094 92.4514 92.5459 92.6583 92.7914 93.0002 93.4334 93.4950 93.5539 93.6694 93.9509 94.0613 94.0848 94.2747 94.4357 94.6382 94.7633 94.8750 95.2830 95.5497 95.6359 95.6550 95.8888 96.0089 96.3450 96.4781 96.6178 96.7674 96.9444 97.2766 97.3955 97.6158 97.7139 97.9337 98.1027 98.2015 98.2772 98.6755 98.7429 98.7936 99.0866 99.1760 99.2568 99.2751 99.4217 99.5548 99.6796 99.9138 100.0664 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