Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 45 46 47 O O C C 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 H H H H H H H 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s20;/rC:3.1333,-1.1946,1.2677;2.8101,-1.3667,-.937;-4.3283,.0499,.1434;-3.2815,1.0516,.6517;-2.2634,1.5076,-.3949;-1.0048,2.088,.2392;-.0081,2.7196,-.7344;-3.8631,-1.409,.3413;-5.6648,.2397,.8511;1.1765,3.3008,.0301;.4828,1.7356,-1.7904;-2.5478,-1.6927,-.2934;-1.4006,-1.7891,.3883;-.0783,-1.8434,-.2214;.0069,-2.0985,-1.6922;.9711,-1.5854,.5923;2.3563,-1.3932,.1869;4.491,-.8342,1.0291;4.5977,.5269,.5171;4.6728,1.6559,.1136;-4.4833,.2178,-.9287;-3.7872,1.9377,1.0469;-2.7576,.6106,1.5078;-1.9927,.6725,-1.0439;-2.7302,2.253,-1.0479;-.4972,1.2946,.8023;-1.2942,2.8423,.9794;-.5185,3.542,-1.25;-4.6236,-2.0752,-.0768;-3.8089,-1.6105,1.4152;-5.5563,.1162,1.9311;-6.0663,1.2383,.6723;-6.4084,-.4826,.5094;1.7191,2.5152,.5627;.8559,4.0383,.7685;1.8849,3.7915,-.6403;1.1985,2.2107,-2.4642;.9883,.8842,-1.3279;-.3295,1.3464,-2.4054;-2.5408,-1.743,-1.3782;-1.4286,-1.7078,1.4713;-.7039,-2.8708,-1.985;.9945,-2.4084,-2.0128;-.2569,-1.1953,-2.2486;.7732,-1.4372,1.6474;4.9797,-1.5381,.3526;4.9874,-.9078,1.9959;4.7441,2.6596,-.2431; 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 1288 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 1012 ENuc 1591.9858128919 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 1.455e-05 Time for diagonalization 0.166 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.166 sec Total time needed 0.337 sec 8 8 6 6 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 1 1 1 1 1 1 1 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s20;/rC:3.1333,-1.1946,1.2677;2.8101,-1.3667,-.937;-4.3283,.0499,.1434;-3.2815,1.0516,.6517;-2.2634,1.5076,-.3949;-1.0048,2.088,.2392;-.0081,2.7196,-.7344;-3.8631,-1.409,.3413;-5.6648,.2397,.8511;1.1765,3.3008,.0301;.4828,1.7356,-1.7904;-2.5478,-1.6927,-.2934;-1.4006,-1.7891,.3883;-.0783,-1.8434,-.2214;.0069,-2.0985,-1.6922;.9711,-1.5854,.5923;2.3563,-1.3932,.1869;4.491,-.8342,1.0291;4.5977,.5268,.5171;4.6728,1.6559,.1136;-4.4833,.2178,-.9287;-3.7872,1.9377,1.0469;-2.7576,.6106,1.5078;-1.9927,.6725,-1.0439;-2.7302,2.253,-1.0479;-.4972,1.2946,.8023;-1.2942,2.8423,.9794;-.5185,3.542,-1.25;-4.6236,-2.0752,-.0768;-3.8089,-1.6105,1.4152;-5.5563,.1162,1.9311;-6.0663,1.2383,.6723;-6.4084,-.4826,.5094;1.7191,2.5152,.5627;.8559,4.0383,.7685;1.8849,3.7915,-.6403;1.1985,2.2107,-2.4642;.9883,.8842,-1.3279;-.3295,1.3464,-2.4054;-2.5408,-1.743,-1.3782;-1.4286,-1.7078,1.4713;-.7039,-2.8708,-1.985;.9945,-2.4084,-2.0128;-.2569,-1.1953,-2.2486;.7732,-1.4372,1.6474;4.9797,-1.5381,.3526;4.9874,-.9078,1.9959;4.7441,2.6596,-.2431; 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" 248.19139999999987 AuxInfo=1/0/N:20,10,11,9,15,19,5,12,6,4,8,13,18,16,7,3,14,17,2,1/E:(2,3)/CRV:1.2,6.2,8.3,12.3,14.3,17.3,18.3,19.1/rA:48nOO1CCCCCCCCCC3C3C3CC3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s19;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s20;/rC:3.1333,-1.1946,1.2677;2.8101,-1.3667,-.937;-4.3283,.0499,.1434;-3.2815,1.0516,.6517;-2.2634,1.5076,-.3949;-1.0048,2.088,.2392;-.0081,2.7196,-.7344;-3.8631,-1.409,.3413;-5.6648,.2397,.8511;1.1765,3.3008,.0301;.4828,1.7356,-1.7904;-2.5478,-1.6927,-.2934;-1.4006,-1.7891,.3883;-.0783,-1.8434,-.2214;.0069,-2.0985,-1.6922;.9711,-1.5854,.5923;2.3563,-1.3932,.1869;4.491,-.8342,1.0291;4.5977,.5269,.5171;4.6728,1.6559,.1136;-4.4833,.2178,-.9287;-3.7872,1.9377,1.0469;-2.7576,.6106,1.5078;-1.9927,.6725,-1.0439;-2.7302,2.253,-1.0479;-.4972,1.2946,.8023;-1.2942,2.8423,.9794;-.5185,3.542,-1.25;-4.6236,-2.0752,-.0768;-3.8089,-1.6105,1.4152;-5.5563,.1162,1.9311;-6.0663,1.2383,.6723;-6.4084,-.4826,.5094;1.7191,2.5152,.5627;.8559,4.0383,.7685;1.8849,3.7915,-.6403;1.1985,2.2107,-2.4642;.9883,.8842,-1.3279;-.3295,1.3464,-2.4054;-2.5408,-1.743,-1.3782;-1.4286,-1.7078,1.4713;-.7039,-2.8708,-1.985;.9945,-2.4084,-2.0128;-.2569,-1.1953,-2.2486;.7732,-1.4372,1.6474;4.9797,-1.5381,.3526;4.9874,-.9078,1.9959;4.7441,2.6596,-.2431; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.5200 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 2926 GEPOL Volume 2173.0844 GEPOL Surface-area 1325.2289 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -853.23092879 1591.98581289 -2445.21674168 -4318.86518166 1873.64843998 -0.02660366 -1702.39175294 849.16082414 2.00479309 76.000123491527 76.000123491527 152.000246983053 -85.613403110461 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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63.7585 64.2956 64.3364 64.5137 64.8595 65.2257 65.5177 65.5717 66.0395 66.5840 66.7977 66.8351 67.6016 67.8311 68.4585 69.0390 69.5788 69.6923 69.9203 70.0007 70.2143 70.6659 70.9099 70.9939 71.1187 71.2871 71.5746 71.7258 71.8649 72.0408 72.1378 72.2745 72.6634 73.0283 73.0531 73.1429 73.4145 73.7760 73.9009 74.0668 74.2844 74.5941 74.7420 74.8107 74.9972 75.2820 75.4353 75.5903 75.9771 76.1885 76.4797 76.6210 76.7590 76.7980 76.9751 77.3947 77.5687 77.7437 77.8050 78.0319 78.2804 78.5730 78.6924 79.0333 79.1009 79.2328 79.2940 79.4142 79.5610 79.6017 79.9050 79.9886 80.1474 80.2269 80.4144 80.4978 80.6869 80.7692 80.9667 81.0640 81.1088 81.3715 81.5276 81.5439 81.6743 81.8036 82.0856 82.1495 82.2558 82.3418 82.5430 82.6859 82.8134 82.9943 83.1209 83.2250 83.3627 83.6542 83.7269 83.7986 83.8774 83.9844 83.9985 84.1997 84.2741 84.5403 84.7278 84.8234 84.8945 85.0984 85.2336 85.4043 85.5958 85.6550 85.9599 86.0236 86.1284 86.1777 86.2602 86.5929 86.6218 86.7565 86.8301 87.0582 87.2108 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106.8855 107.2082 107.2202 107.5168 107.7875 107.9223 108.0483 108.3063 108.6432 108.7824 108.8246 109.0511 109.1614 109.2527 109.5217 109.6588 109.7230 110.0097 110.1815 110.3489 110.5582 110.6380 110.7040 110.9243 111.0300 111.2935 111.3619 111.4402 111.7115 111.8052 111.9299 112.1914 112.2647 112.3824 112.6714 112.8039 112.9527 113.1280 113.2986 113.4153 113.5463 113.6373 113.8576 113.9477 114.2072 114.2893 114.3981 114.5854 114.6662 114.6975 115.0036 115.1521 115.2833 115.5260 115.6043 115.8233 115.9121 116.1458 116.3499 116.4364 116.5123 116.6621 116.7315 116.8308 116.9384 117.1923 117.3071 117.5437 117.8055 117.8826 117.9326 118.0125 118.1873 118.4950 118.6559 118.8411 118.9598 119.1476 119.2045 119.3613 119.5553 119.6402 119.9945 120.1087 120.3393 120.4603 120.6276 120.8670 121.0864 121.2042 121.2714 121.4137 121.6057 121.7400 122.0245 122.1374 122.2241 122.2967 122.5884 122.6497 122.9091 123.0494 123.4211 123.6030 123.8909 124.0016 124.3463 124.5453 124.7375 125.1999 125.6115 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