Orca 6.1.0 RELEASE 1 2 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C H H H C H H C H H C H H H 1 2 2 2 1 2 2 1 2 2 1 2 2 2 48.0428 AuxInfo=1/0/N:1,11,5,8/E:(1,2)(3,4)/rA:14nCHHHCHHCHHCHHH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;/rC:.5905,1.4377,-.512;-.3444,1.9974,-.5558;.7036,.9055,-1.4547;1.4058,2.1559,-.4409;.5905,.4835,.6765;1.5208,-.0898,.6862;.5755,1.0633,1.6009;-.5905,-.4835,.6765;-1.5208,.0898,.6862;-.5755,-1.0633,1.6009;-.5905,-1.4377,-.512;.3444,-1.9974,-.5558;-1.4058,-2.1559,-.4409;-.7036,-.9055,-1.4547; Method DFT(GTOs) Functional kind Exchange Functional name Perdew, Burke & Ernzerhof with parameter values used in Gaussian Functional family GGA Functional refs [ 0] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 77, 3865 (1996), doi: 10.1103/PhysRevLett.77.3865 [ 1] J. P. Perdew, K. Burke, and M. Ernzerhof., Phys. Rev. Lett. 78, 1396 (1997), doi: 10.1103/PhysRevLett.78.1396 [ 2] Defined through Gaussian implementation. Functional external parameters 2 Parameter 0 _kappa = 8.040004e-01 : Asymptotic value of the enhancement function Parameter 1 _mu = 2.195102e-01 : Coefficient of the 2nd order expansion Functional kind Correlation Functional name Tognetti, Cortona, Adamo Functional family GGA Functional refs [ 0] V. Tognetti, P. Cortona, and C. Adamo., J. Chem. Phys. 128, 034101 (2008), doi: 10.1063/1.2816137 Functional external parameters 0 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 RI-approximation to the Coulomb term is turned on functions 306 RIJ-COSX (HFX calculated with COS-X)) on IntName tca0 HFTyp RHF Charge 0 Mult 1 NEL 34 Dim 528 ENuc 133.1146415837 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. (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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 0 1 def2-qzvpp rijcosx tightscf defgrid3 pal nproc 4 method method dft exchange GGA_X_PBE_GAUSSIAN correlation GGA_C_TCA ACM 0.25, 0.75, 1.00 ScalLDAC 1.00 48.0428 AuxInfo=1/0/N:1,11,5,8/E:(1,2)(3,4)/rA:14nCHHHCHHCHHCHHH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;/rC:.5905,1.4377,-.512;-.3444,1.9974,-.5558;.7036,.9055,-1.4547;1.4058,2.1559,-.4409;.5905,.4835,.6765;1.5208,-.0898,.6862;.5755,1.0633,1.6009;-.5905,-.4835,.6765;-1.5208,.0898,.6862;-.5755,-1.0633,1.6009;-.5905,-1.4377,-.512;.3444,-1.9974,-.5558;-1.4058,-2.1559,-.4409;-.7036,-.9055,-1.4547; -158.31270089699558 133.11464158371342 -291.42733351823631 -474.87855805443962 183.45122453620331 -315.89973658259692 157.58703568560134 2.00460485349088 16.999994185760 16.999994185760 33.999988371521 -18.133851115524 -1.079035597113 -19.212886712637 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -278.0350 -278.0280 -277.8086 -277.8085 -22.1351 -20.0151 -17.8114 -15.7327 -12.7129 -12.6487 -11.5606 -10.6646 -10.5788 -9.9637 -8.9916 -8.9358 -8.9307 0.9232 1.4798 1.5884 1.6760 2.4778 2.5900 2.9024 3.0201 3.2055 3.5218 4.2174 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C H H H C H H C H H C H H H -0.151871 0.050523 0.049600 0.048351 -0.072277 0.036854 0.038810 -0.072255 0.036857 0.038806 -0.151862 0.050518 0.048354 0.049593 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C H H H C H H C H H C H H H 0.226184 -0.062647 -0.066985 -0.066865 0.079458 -0.053785 -0.055360 0.079458 -0.053785 -0.055360 0.226184 -0.062647 -0.066865 -0.066985 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C H H H C H H C H H C H H H 6.1519 0.9495 0.9504 0.9516 6.0723 0.9631 0.9612 6.0723 0.9631 0.9612 6.1519 0.9495 0.9516 0.9504 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 -0.1519 0.0505 0.0496 0.0484 -0.0723 0.0369 0.0388 -0.0723 0.0369 0.0388 -0.1519 0.0505 0.0484 0.0496 3.8183 0.9999 0.9988 1.0031 3.7951 0.9977 0.9940 3.7951 0.9977 0.9940 3.8183 0.9999 1.0031 0.9988 3.8183 0.9999 0.9988 1.0031 3.7951 0.9977 0.9940 3.7951 0.9977 0.9940 3.8183 0.9999 1.0031 0.9988 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9590 0.9598 0.9660 0.9266 0.9578 0.9597 0.9268 0.9578 0.9597 0.9266 0.9590 0.9660 0.9598 0 1 0 2 0 3 0 4 4 5 4 6 4 7 7 8 7 9 7 10 10 11 10 12 10 13 -158.312700896996 -0.000000000 -0.000000096 -0.000000096 -0.000000000 0.000000018 0.000000018 -0.892765526 0.931435963 0.038670437 SCF 0.038670437 0.098292440