Orca 6.0.1 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 O C C C C C H H H H H H H H H H H O C C C C C H H H H H H H H H H 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 152.1058 AuxInfo=1/0/N:4,21,6,23,2,19,3,20,5,22,1,18,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.3,10.3,13.2/rA:33nOCCCC3CHHHHHHHHHHH2OCCCC3CHHHHHHHHHH/rB:;s2;s2;s1s3;s5;s3;s3;s2;s2;s4;s4;s4;s6;s6;s6;s1;s17;;s19;s19;s18s20;s22;s20;s20;s19;s19;s21;s21;s21;s23;s23;s23;/rC:-1.0149,.1676,1.41;-3.8015,-.3508,-.95;-2.3681,-.497,-.4323;-3.8657,-.673,-2.4383;-2.1391,-.1725,.9947;-3.2514,-.2683,1.9594;-2.0623,-1.5449,-.5547;-1.6828,.0864,-1.0557;-4.4714,-1.0216,-.4123;-4.1426,.6734,-.7897;-3.554,-1.6972,-2.6268;-3.2238,-.0057,-3.008;-4.8824,-.5557,-2.8012;-3.7486,-1.2333,1.8757;-3.9994,.4888,1.7195;-2.8983,-.1142,2.9761;-.1189,.2747,.6148;.8179,.4008,-.2461;4.3212,.1639,-.5592;3.0233,.9212,-.8876;4.115,-1.3448,-.5906;1.9491,.7455,.1234;2.2652,.9897,1.5496;2.6488,.611,-1.8653;3.2487,1.9913,-.9326;5.0639,.438,-1.3084;4.7044,.4728,.4132;3.7583,-1.6624,-1.5672;5.0552,-1.852,-.3941;3.3929,-1.6658,.1577;1.3659,1.1679,2.1358;2.7552,.1005,1.9511;2.9613,1.8161,1.6656; 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 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 819 RIJ-COSX (HFX calculated with COS-X)) on IntName Pentanone_protonate_dimer_103 HFTyp RHF Charge 1 Mult 1 NEL 96 Dim 666 ENuc 721.0002318335 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. 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(alpha) 1.000 Maximum AH scaling param. 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def2/J RIJCOSX TightSCF defgrid3 CHELPG maxcore 29796 pal nprocs 8 chelpg grid 0.1 rmax 3.0 152.1058 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