Orca 6.1.0 RELEASE 1 2 3 4 5 6 11s5p1d 13s9p1d 11s5p1d 11s5p1d 11s5p1d 5s1p 4s3p1d 6s5p1d 4s3p1d 4s3p1d 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 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 C S C C C C C C N N B O C C C C C C O C C C C C C S C B O C C C C C C O H H H H H H H H H H H H H H H H H H H H H H 1 2 1 1 1 1 1 1 3 3 4 5 1 1 1 1 1 1 5 1 1 1 1 1 1 2 1 4 5 1 1 1 1 1 1 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 490.04119999999966 AuxInfo=1/0/N:1,27,32,33,15,16,31,34,14,17,5,7,21,25,4,8,22,24,6,20,3,23,30,35,13,18,28,11,9,10,29,36,12,19,2,26/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:58nCSC3C3C3C3C3C3NNBOC3C3C3C3C3C3OC3C3C3C3C3C3SCBOC3C3C3C3C3C3OHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;s9;s10;s11;s12;s13;s14;s15;s16;s13s17;s11s18;s10;s20;s21;s22;s23;s20s24;s23;s26;s9;s28;s29;s30;s31;s32;s33;s30s34;s28s35;s1;s1;s1;s4;s5;s7;s8;s14;s15;s16;s17;s21;s22;s24;s25;s27;s27;s27;s31;s32;s33;s34;/rC:-1.8077,5.8596,2.7861;-.7572,4.7641,3.7917;-.5168,3.4161,2.6475;-1.3641,2.3072,2.6639;-1.1663,1.2429,1.7891;-.1089,1.2678,.8715;.7516,2.3754,.8572;.5453,3.4302,1.739;.0899,.1848,-.0156;-.8827,-.8228,-.0111;-1.9136,-.6462,-.9776;-3.0029,-1.4849,-1.1972;-3.708,-.8806,-2.2136;-4.8775,-1.3009,-2.8156;-5.3819,-.4829,-3.8354;-4.7306,.6922,-4.2163;-3.5444,1.1064,-3.5962;-3.0571,.2912,-2.5928;-1.9288,.4559,-1.8287;-.677,-1.9041,.8768;.3865,-1.8766,1.7873;.5924,-2.9401,2.6613;-.2529,-4.0506,2.6512;-1.3215,-4.0669,1.7504;-1.5361,-3.0127,.8698;-.0008,-5.399,3.7925;1.0576,-6.4836,2.7835;1.1175,.0021,-.9846;1.1292,-1.1051,-1.8291;2.2566,-.9472,-2.5958;2.7413,-1.7702,-3.594;3.9276,-1.3625,-4.2181;4.5814,-.1859,-3.8462;4.0795,.6402,-2.8316;2.91,.2261,-2.2253;2.2076,.838,-1.2115;-2.017,6.7424,3.403;-2.7526,5.3658,2.53;-1.2848,6.1729,1.8747;-2.1857,2.2709,3.379;-1.8359,.3876,1.8333;1.5838,2.4185,.161;1.2255,4.2818,1.7244;-5.3785,-2.2183,-2.5112;-6.3032,-.7722,-4.3406;-5.1535,1.303,-5.0138;-3.03,2.0209,-3.8861;1.0549,-1.0202,1.8259;1.4189,-2.9013,3.3706;-1.9997,-4.9202,1.741;-2.3737,-3.0582,.1801;1.9971,-5.9808,2.5252;1.2773,-7.3647,3.3993;.5352,-6.8011,1.8732;2.2254,-2.6862,-3.8766;4.3487,-1.9798,-5.0117;5.5026,.0981,-4.3545;4.5822,1.5589,-2.5343; 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 2010 RIJ-COSX (HFX calculated with COS-X)) on IntName efield_0p015 HFTyp RHF Charge 0 Mult 1 NEL 266 Dim 796 ENuc 3964.2419601314 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. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain 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 MaxIter 300 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 0 1 PAL8 CAM-B3LYP 6-311G** TightOpt scf MaxIter 300 EField 0.0, 0.0, 0.015 490.04119999999966 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