Orca 5.0.3 RELEASE 1 2 18s5p2d1f 5s2p1d 4s3p2d1f 3s2p1d 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:-1.9948,.5389,.1185;-2.1708,.7275,1.1813;-1.9279,-.9886,-.1734;-2.6729,-1.5719,.3714;-.5008,-1.1835,.295;.6185,-1.1527,-.4928;1.9115,-.6627,.0689;2.0231,-.9511,1.1195;2.7737,-1.0423,-.4869;1.8755,.8992,-.0499;1.9763,1.1817,-1.1047;2.7268,1.3355,.4796;.5451,1.4796,.4984;-.577,.906,-.28;.5335,-1.308,-1.568;-2.0284,-1.1899,-1.2443;.4211,1.3224,1.5743;-.4422,.9764,-1.3624;-2.7439,1.0762,-.4735;.5578,2.5697,.3239;-.3545,-1.138,1.3757; Method DFT(GTOs) Exchange M062X Correlation M062X PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.540000 ScalDFX 0.460000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 535 RIJ-COSX (HFX calculated with COS-X)) on IntName orca_input_point_100 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 384.0653474093 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 2.016e-04 Time for diagonalization 0.026 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.046 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:-1.9948,.5389,.1185;-2.1708,.7275,1.1813;-1.9279,-.9886,-.1734;-2.6729,-1.5719,.3714;-.5008,-1.1835,.295;.6185,-1.1527,-.4928;1.9115,-.6627,.0689;2.0231,-.9511,1.1195;2.7737,-1.0423,-.4869;1.8755,.8992,-.0499;1.9763,1.1817,-1.1047;2.7268,1.3355,.4796;.5451,1.4796,.4984;-.577,.906,-.28;.5335,-1.308,-1.568;-2.0284,-1.1899,-1.2443;.4211,1.3224,1.5743;-.4422,.9764,-1.3624;-2.7439,1.0762,-.4735;.5578,2.5697,.3239;-.3545,-1.138,1.3757; 1 1 m062x cc-pVTZ EnGrad RIJCOSX verytightscf cc-pVTZ/C 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:-1.9948,.5389,.1185;-2.1708,.7275,1.1813;-1.9279,-.9886,-.1734;-2.6729,-1.5719,.3714;-.5008,-1.1835,.295;.6185,-1.1527,-.4928;1.9115,-.6627,.0689;2.0231,-.9511,1.1195;2.7737,-1.0423,-.4869;1.8755,.8992,-.0499;1.9763,1.1817,-1.1047;2.7268,1.3355,.4796;.5451,1.4796,.4984;-.577,.906,-.28;.5335,-1.308,-1.568;-2.0284,-1.1899,-1.2443;.4211,1.3224,1.5743;-.4422,.9764,-1.3624;-2.7439,1.0762,-.4735;.5578,2.5697,.3239;-.3545,-1.138,1.3757; -312.30741553 384.06534741 -696.37276294 -1168.75723852 472.38447559 -622.33084630 310.02343077 2.00736714 30.000034662848 30.000034662848 60.000069325696 -23.095267748861 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 71 72 73 74 75 76 77 78 79 80 81 82 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