Orca 5.0.3 RELEASE 1 2 11s6p2d1f 5s1p 5s3p2d1f 3s1p 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 1 2 1 2 1 1 1 2 2 1 2 2 1 1 2 2 2 2 2 2 2 96.0856 AuxInfo=1/0/N:1,7,14,3,10,6,13,5,17/E:(1,2)(3,6)(4,5)(7,8)/CRV:3.3,6.3,9.2/rA:21nCHCHCC3CHHCHHCC3HHH2HHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s5s13;s14;s1;s13;s5;/rC:-2.0045,.686,.0935;-2.2132,.8746,1.1508;-1.8049,-.9223,-.136;-2.6318,-1.4221,.3716;-.4427,-1.3354,.4064;.6965,-1.2768,-.3624;2.0083,-.6802,.0833;2.2201,-.8808,1.138;2.855,-1.0129,-.5199;1.8143,.9179,-.1361;1.8836,1.14,-1.2057;2.6314,1.4302,.3749;.4406,1.3087,.4104;-.7068,1.2988,-.356;.5343,-1.2131,-1.4426;-1.8786,-1.1333,-1.2074;.0071,.0153,.2575;-.5575,1.2766,-1.4395;-2.8588,1.0075,-.5046;.3423,1.3918,1.4961;-.3441,-1.4378,1.4897; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation P86 LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.440000 ScalLDAC 0.440000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 14.200000 RI-approximation to the Coulomb term is turned on functions 535 RIJ-COSX (HFX calculated with COS-X)) on IntName input_point_15 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 326 ENuc 382.7151192362 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 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 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 7.171e-05 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.021 sec 6 1 6 1 6 6 6 1 1 6 1 1 6 6 1 1 1 1 1 1 1 96.0856 AuxInfo=1/0/N:1,7,14,3,10,6,13,5,17/E:(1,2)(3,6)(4,5)(7,8)/CRV:3.3,6.3,9.2/rA:21nCHCHCC3CHHCHHCC3HHH2HHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s5s13;s14;s1;s13;s5;/rC:-2.0045,.686,.0935;-2.2132,.8746,1.1508;-1.8049,-.9223,-.136;-2.6318,-1.4221,.3716;-.4427,-1.3354,.4064;.6965,-1.2768,-.3624;2.0083,-.6802,.0833;2.2201,-.8808,1.138;2.855,-1.0129,-.5199;1.8143,.9179,-.1361;1.8836,1.14,-1.2057;2.6314,1.4302,.3749;.4406,1.3087,.4104;-.7068,1.2988,-.356;.5343,-1.2131,-1.4426;-1.8786,-1.1333,-1.2074;.0071,.0153,.2575;-.5575,1.2766,-1.4395;-2.8588,1.0075,-.5046;.3423,1.3918,1.4961;-.3441,-1.4378,1.4897; 1 1 DSD-PBEP86/2013 def2-TZVP D3BJ RIJCOSX verytightscf def2-TZVP/C def2/J soscf noTRAH maxcore 4000 %pal nprocs 8 96.0856 AuxInfo=1/0/N:1,7,14,3,10,6,13,5,17/E:(1,2)(3,6)(4,5)(7,8)/CRV:3.3,6.3,9.2/rA:21nCHCHCC3CHHCHHCC3HHH2HHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s5s13;s14;s1;s13;s5;/rC:-2.0045,.686,.0935;-2.2132,.8746,1.1508;-1.8049,-.9223,-.136;-2.6318,-1.4221,.3716;-.4427,-1.3354,.4064;.6965,-1.2768,-.3624;2.0083,-.6802,.0833;2.2201,-.8808,1.138;2.855,-1.0129,-.5199;1.8143,.9179,-.1361;1.8836,1.14,-1.2057;2.6314,1.4302,.3749;.4406,1.3087,.4104;-.7068,1.2988,-.356;.5343,-1.2131,-1.4426;-1.8786,-1.1333,-1.2074;.0071,.0153,.2575;-.5575,1.2766,-1.4395;-2.8588,1.0075,-.5046;.3423,1.3918,1.4961;-.3441,-1.4378,1.4897; -311.09412849 382.71511924 -693.80924772 -1165.37781314 471.56856542 -621.05062036 309.95649188 2.00367031 30.000056299617 30.000056299617 60.000112599233 -14.118250539561 -0.949360086430 -15.067610625991 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 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