Orca 6.1.0 RELEASE 1 2 3 4 11s5p1d 13s9p1d 11s5p1d 5s1p 4s3p1d 6s5p1d 4s3p1d 3s1p 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 C S C C C C N N C C C C S C C C C C H H H H H H H H H H H H H H 1 2 1 1 1 1 3 3 1 1 1 1 2 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 260.2931999999999 AuxInfo=1/0/N:1,14,5,17,10,16,4,18,11,15,6,9,3,12,7,8,2,13/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:32nCSC3C3C3C3N2N2C3C3C3C3SCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s12;s9s15;s6;s3s17;s1;s1;s1;s4;s5;s10;s11;s14;s14;s14;s15;s16;s17;s18;/rC:6.2228,3.4486,-.2776;4.6116,4.2641,-.2513;3.4726,2.9185,-.1815;2.1056,3.2573,-.1484;1.1348,2.275,-.0932;1.5057,.9187,-.0696;.6061,-.1613,-.0142;-.6062,.1614,.0154;-1.5057,-.9186,.0708;-1.1348,-2.2748,.0944;-2.1056,-3.2572,.1497;-3.4726,-2.9185,.1829;-4.6115,-4.2641,.253;-6.2227,-3.4486,.2794;-3.8425,-1.5699,.1594;-2.8616,-.5838,.1038;2.8615,.5839,-.1024;3.8425,1.5699,-.1579;6.3885,2.8626,.635;6.9606,4.2581,-.3183;6.3376,2.8185,-1.1685;1.814,4.3086,-.1666;.0784,2.5366,-.0675;-.0783,-2.5364,.0686;-1.8139,-4.3085,.1679;-6.3886,-2.8629,-.6334;-6.9605,-4.2582,.3204;-6.3375,-2.8184,1.17;-4.8898,-1.2762,.1841;-3.1356,.4713,.0848;3.1355,-.4712,-.0834;4.8897,1.2761,-.1825; Method DFT(GTOs) Exchange WB88 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.190000 ScalDFX 0.350000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.460000 Range separation parameter mu (erf(mu*r12)/r12) 0.330000 RI-approximation to the Coulomb term is turned on functions 1040 RIJ-COSX (HFX calculated with COS-X)) on IntName efield_0p015 HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 424 ENuc 1328.5878181876 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) 2.000e-06 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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