Orca 5.0.2 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 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 O O N 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 H H H H H H H 1 1 2 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 262.19809999999984 AuxInfo=1/0/N:21,20,13,14,15,19,18,6,7,9,10,17,16,12,4,11,8,5,3,2,1/E:(3,4,5)(8,9)(10,11)/rA:56nOONCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s4;s4;s5s6;s5s7;s1;s2s11;s8;s8;s8;s3s11;s3;s3;s17;s18;s19;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-.4357,.6258,.404;-.2722,2.8421,-.0197;-3.2789,-.9041,.6778;3.0877,.1967,-.051;.4862,1.646,.0813;2.0435,.1056,-1.169;2.3854,.4945,1.2773;4.0428,-1.024,.0142;1.17,1.3554,-1.2469;1.516,1.7458,1.1947;-1.7458,1.0724,.0837;-1.6159,2.5649,.3244;3.31,-2.3148,.3859;4.7298,-1.2217,-1.3404;5.1392,-.767,1.0522;-2.787,.4216,.9913;-4.3623,-.9436,-.2893;-2.2625,-1.9194,.4545;-4.0715,-.5999,-1.751;-1.4513,-2.2535,1.6956;-5.2835,-.8891,-2.625;3.7225,1.0656,-.2802;2.5281,-.0305,-2.1368;1.4082,-.7729,-1.0201;1.7691,-.3584,1.5772;3.1143,.6364,2.0767;.4196,1.2461,-2.0355;1.7892,2.217,-1.5154;2.1493,2.6157,.9975;1.0111,1.9256,2.1481;-1.9615,.8779,-.973;-1.8171,2.8165,1.3741;-2.2854,3.1538,-.3038;2.5068,-2.5497,-.3149;4.0026,-3.1596,.3765;2.8749,-2.2692,1.3857;5.2147,-.3029,-1.6799;4.0356,-1.5384,-2.1197;5.5012,-1.9916,-1.2683;4.7479,-.7021,2.0681;5.871,-1.5779,1.0431;5.6761,.1618,.8435;-3.655,1.0864,1.019;-2.3766,.4362,2.007;-4.7848,-1.9535,-.2582;-5.1554,-.2794,.069;-2.7805,-2.8274,.136;-1.5783,-1.6697,-.3686;-3.2132,-1.1727,-2.113;-3.8059,.4555,-1.8474;-2.0887,-2.6309,2.4961;-.7215,-3.0291,1.4592;-.8969,-1.3999,2.0846;-5.5438,-1.9491,-2.6049;-5.1031,-.6144,-3.6646;-6.1587,-.3308,-2.2864; 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 1414 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 1141 ENuc 1924.4342772846 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 2.541e-05 Time for diagonalization 0.457 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.214 sec Total time needed 0.677 sec 8 8 7 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 1 1 1 1 1 1 1 262.19809999999984 AuxInfo=1/0/N:21,20,13,14,15,19,18,6,7,9,10,17,16,12,4,11,8,5,3,2,1/E:(3,4,5)(8,9)(10,11)/rA:56nOONCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s4;s4;s5s6;s5s7;s1;s2s11;s8;s8;s8;s3s11;s3;s3;s17;s18;s19;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-.4357,.6258,.404;-.2722,2.8421,-.0197;-3.2789,-.9041,.6778;3.0877,.1967,-.051;.4862,1.646,.0813;2.0435,.1056,-1.169;2.3854,.4945,1.2773;4.0428,-1.024,.0142;1.17,1.3554,-1.2469;1.516,1.7458,1.1947;-1.7458,1.0724,.0837;-1.6159,2.5649,.3244;3.31,-2.3148,.3859;4.7298,-1.2217,-1.3404;5.1392,-.767,1.0522;-2.787,.4216,.9913;-4.3623,-.9436,-.2893;-2.2625,-1.9194,.4545;-4.0715,-.5999,-1.751;-1.4513,-2.2535,1.6956;-5.2835,-.8891,-2.625;3.7225,1.0656,-.2802;2.5281,-.0305,-2.1368;1.4082,-.7729,-1.0201;1.7691,-.3584,1.5772;3.1143,.6364,2.0767;.4196,1.2461,-2.0355;1.7892,2.217,-1.5154;2.1493,2.6157,.9975;1.0111,1.9256,2.1481;-1.9615,.8779,-.973;-1.8171,2.8165,1.3741;-2.2854,3.1538,-.3038;2.5068,-2.5497,-.3149;4.0026,-3.1596,.3765;2.8749,-2.2692,1.3857;5.2147,-.3029,-1.6799;4.0356,-1.5384,-2.1197;5.5012,-1.9916,-1.2683;4.7479,-.7021,2.0681;5.871,-1.5779,1.0431;5.6761,.1618,.8435;-3.655,1.0864,1.019;-2.3766,.4362,2.007;-4.7848,-1.9535,-.2582;-5.1554,-.2794,.069;-2.7805,-2.8274,.136;-1.5783,-1.6697,-.3686;-3.2132,-1.1727,-2.113;-3.8059,.4555,-1.8474;-2.0887,-2.6309,2.4961;-.7215,-3.0291,1.4592;-.8969,-1.3999,2.0846;-5.5438,-1.9491,-2.6049;-5.1031,-.6144,-3.6646;-6.1587,-.3308,-2.2864; 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" 262.19809999999984 AuxInfo=1/0/N:21,20,13,14,15,19,18,6,7,9,10,17,16,12,4,11,8,5,3,2,1/E:(3,4,5)(8,9)(10,11)/rA:56nOONCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s4;s4;s5s6;s5s7;s1;s2s11;s8;s8;s8;s3s11;s3;s3;s17;s18;s19;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-.4357,.6258,.404;-.2722,2.8421,-.0197;-3.2789,-.9041,.6778;3.0877,.1967,-.051;.4862,1.646,.0813;2.0435,.1056,-1.169;2.3854,.4945,1.2773;4.0428,-1.024,.0142;1.17,1.3554,-1.2469;1.516,1.7458,1.1947;-1.7458,1.0724,.0837;-1.6159,2.5649,.3244;3.31,-2.3148,.3859;4.7298,-1.2217,-1.3404;5.1392,-.767,1.0522;-2.787,.4216,.9913;-4.3623,-.9436,-.2893;-2.2625,-1.9194,.4545;-4.0715,-.5999,-1.751;-1.4513,-2.2535,1.6956;-5.2835,-.8891,-2.625;3.7225,1.0656,-.2802;2.5281,-.0305,-2.1368;1.4082,-.7729,-1.0201;1.7691,-.3584,1.5772;3.1143,.6364,2.0767;.4196,1.2461,-2.0355;1.7892,2.217,-1.5154;2.1493,2.6157,.9975;1.0111,1.9256,2.1481;-1.9615,.8779,-.973;-1.8171,2.8165,1.3741;-2.2854,3.1538,-.3038;2.5068,-2.5497,-.3149;4.0026,-3.1596,.3765;2.8749,-2.2692,1.3857;5.2147,-.3029,-1.6799;4.0356,-1.5384,-2.1197;5.5012,-1.9916,-1.2683;4.7479,-.7021,2.0681;5.871,-1.5779,1.0431;5.6761,.1618,.8435;-3.655,1.0864,1.019;-2.3766,.4362,2.007;-4.7848,-1.9535,-.2582;-5.1554,-.2794,.069;-2.7805,-2.8274,.136;-1.5783,-1.6697,-.3686;-3.2132,-1.1727,-2.113;-3.8059,.4555,-1.8474;-2.0887,-2.6309,2.4961;-.7215,-3.0291,1.4592;-.8969,-1.3999,2.0846;-5.5438,-1.9491,-2.6049;-5.1031,-.6144,-3.6646;-6.1587,-.3308,-2.2864; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 3259 GEPOL Volume 2271.1268 GEPOL Surface-area 1332.7421 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.1s -912.30152434 1924.43427728 -2836.73580162 -5062.38971585 2225.65391423 -0.01931007 -1820.10512067 907.80359634 2.00495474 82.999844480114 82.999844480114 165.999688960229 -92.075349086725 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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88.6147 88.8166 88.8939 88.9382 89.0508 89.2255 89.4176 89.5388 89.5634 89.8449 89.9402 90.1908 90.2439 90.3403 90.4149 90.5432 90.6635 90.7440 90.7954 91.0095 91.1206 91.2302 91.3687 91.5338 91.6353 91.8284 91.8714 92.1888 92.2414 92.4124 92.5455 92.7529 92.8364 92.9681 93.2004 93.2632 93.4427 93.6730 93.7820 94.0132 94.1116 94.1923 94.2968 94.3780 94.4621 94.6241 94.7923 94.8215 95.0556 95.1931 95.4376 95.5393 95.6062 95.7533 95.8491 96.0137 96.2717 96.3179 96.3767 96.5827 96.7652 97.0006 97.1253 97.4170 97.4558 97.5265 97.5321 97.8142 97.9715 98.1422 98.2083 98.3962 98.4747 98.6538 98.7925 99.0039 99.1903 99.3710 99.5111 99.6327 99.8579 99.8967 100.0497 100.1297 100.3206 100.5562 100.6474 100.7650 100.9179 101.0261 101.1939 101.4051 101.4430 101.6789 101.8407 102.0103 102.1184 102.1750 102.2555 102.4689 102.5743 102.7125 103.0171 103.1709 103.3155 103.3185 103.3840 103.5454 103.7787 103.9310 104.0526 104.2016 104.3238 104.4272 104.5967 104.7747 105.0877 105.1181 105.1759 105.3967 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