Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 C H 1 2 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:-4.7029,2.4935,-.1366;-4.9546,2.9311,-1.1369; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 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 60 RIJ-ON(X) (HFX calculated with O(N)) on functions 60 RIJ-COSX (HFX calculated with COS-X)) on IntName CH_hess_orca HFTyp UHF Charge 0 Mult 2 NEL 7 Dim 17 ENuc 2.8334764504 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) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off CNVSOSCF 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 CNVRico off MaxIter 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 4.606e-02 Time for diagonalization 0.000 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.000 sec Total time needed 0.001 sec 6 1 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:-4.7029,2.4935,-.1366;-4.9546,2.9311,-1.1369; 0 2 Freq RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 0.00 0.00 0.00 0.00 0.00 2933.55 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.018788 0.032665 -0.074658 0.223866 -0.389226 0.889603 5 2933.55 0.003127 -0.012470 0.021917 -0.049907 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:-4.7029,2.4935,-.1366;-4.9546,2.9311,-1.1369; -38.38291334 2.83347645 -41.21638979 -56.64182148 15.42543168 -76.55131644 38.16840310 2.00562010 3.999999977070 3.000001707578 7.000001684648 -3.001901229588 -0.260064946386 -3.261966175974 0.752650 0.5 0.750000 0.002650 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1.0000 1.0000 1.0000 1.0000 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 -286.8861 -19.7059 -10.0410 -8.3536 -2.7282 4.7866 13.7379 14.3185 14.7741 18.9856 26.6419 46.3744 46.5353 46.7131 46.7272 58.4443 360.8668 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1.0000 1.0000 1.0000 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 0.0000 -286.4392 -18.2225 -9.3185 -2.1423 -0.7513 5.1270 14.6610 15.1804 16.2678 19.7427 27.0752 46.9961 48.2793 48.6389 48.6829 59.1943 361.4926 DOWN 0.0000000 1.0000000 0 1 C H -0.160434 0.160434 1.044344 -0.044344 0 1 C H -0.087914 0.087914 1.024277 -0.024277 0 1 C H 6.1604 0.8396 6.0000 1.0000 -0.1604 0.1604 1.9133 0.9097 0.9080 0.9080 1.0053 0.0018 0.9080 0 1 -0.000138920 -38.382714293049 -0.21789 0.07934 -0.13854 0.37883 -0.13804 0.24079 -0.86584 0.31543 -0.55041 0.61654 1.56713 298.15 1.00 13.02 -38.38271429 0.00668312 0.00000001 0.00094418 0.00141627 -38.37367072 0.00236046 0.00668312 0.00904358 -38.37367072 0.00094421 -38.37272651 0.00065446 0.00000001 0.00345951 0.01598380 0.02009778 -38.37272651 -0.02009778 -38.39282429 -0.01010999