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:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-1.9934,.6036,.084;-2.1713,.7728,1.1524;-1.8153,-.9546,-.1721;-2.6466,-1.4741,.3135;-.4338,-1.3185,.3573;.6554,-1.2457,-.4323;1.9523,-.7006,.0719;2.1254,-.9427,1.1256;2.8196,-1.0345,-.5079;1.8191,.8463,-.106;1.859,1.1046,-1.1703;2.6482,1.3655,.383;.4745,1.4061,.5086;-.6981,1.1903,-.3245;.5239,-1.2518,-1.5168;-1.8728,-1.1494,-1.2478;.3219,1.0623,1.5341;-.6066,1.513,-1.3667;-2.829,.9914,-.5071;.6191,2.5067,.5261;-.3163,-1.3644,1.4409; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 535 RIJ-COSX (HFX calculated with COS-X)) on IntName orca_input_point_71 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 326 ENuc 380.0202190103 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 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 7.461e-05 Time for diagonalization 0.015 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 0.026 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:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-1.9934,.6036,.084;-2.1713,.7728,1.1524;-1.8153,-.9546,-.1721;-2.6466,-1.4741,.3135;-.4338,-1.3185,.3573;.6554,-1.2457,-.4323;1.9523,-.7006,.0719;2.1254,-.9427,1.1256;2.8196,-1.0345,-.5079;1.8191,.8463,-.106;1.859,1.1046,-1.1703;2.6482,1.3655,.383;.4745,1.4061,.5086;-.6981,1.1903,-.3245;.5239,-1.2518,-1.5168;-1.8728,-1.1494,-1.2478;.3219,1.0623,1.5341;-.6066,1.513,-1.3667;-2.829,.9914,-.5071;.6191,2.5067,.5261;-.3163,-1.3644,1.4409; 1 1 b3lyp def2-TZVP EnGrad D3BJ RIJCOSX verytightscf def2/J soscf maxcore 4000 %pal nprocs 8 96.0856 AuxInfo=1/0/N:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-1.9934,.6036,.084;-2.1713,.7728,1.1524;-1.8153,-.9546,-.1721;-2.6466,-1.4741,.3135;-.4338,-1.3185,.3573;.6554,-1.2457,-.4323;1.9523,-.7006,.0719;2.1254,-.9427,1.1256;2.8196,-1.0345,-.5079;1.8191,.8463,-.106;1.859,1.1046,-1.1703;2.6482,1.3655,.383;.4745,1.4061,.5086;-.6981,1.1903,-.3245;.5239,-1.2518,-1.5168;-1.8728,-1.1494,-1.2478;.3219,1.0623,1.5341;-.6066,1.513,-1.3667;-2.829,.9914,-.5071;.6191,2.5067,.5261;-.3163,-1.3644,1.4409; -312.22835089 380.02021901 -692.24856990 -1161.10826447 468.85969457 -622.75225498 310.52390409 2.00548894 29.999978144082 29.999978144082 59.999956288164 -36.321927691168 -2.303825322925 -38.625753014093 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 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