Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 C H H 1 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5677,2.6124,.0291;-5.4934,2.6264,-.0209;-7.3445,2.8132,-.6872; 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 71 RIJ-ON(X) (HFX calculated with O(N)) on functions 71 RIJ-COSX (HFX calculated with COS-X)) on IntName CH2_T_hess_orca HFTyp UHF Charge 0 Mult 3 NEL 8 Dim 19 ENuc 6.1717683626 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 4.051e-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 1 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5677,2.6124,.0291;-5.4934,2.6264,-.0209;-7.3445,2.8132,-.6872; 0 3 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 0.00 1113.95 3247.25 3475.79 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 0.000000 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 0.037568 0.027133 -0.096765 0.050314 -0.189316 0.675152 -0.497968 -0.133997 0.477870 -0.015343 -0.010926 0.038965 0.707668 0.003053 -0.010888 -0.524846 0.127137 -0.453406 0.101500 -0.010270 0.036624 -0.700657 -0.009159 0.032662 -0.508781 0.131528 -0.469066 6 7 8 1113.95 3247.25 3475.79 0.000527 0.000053 0.000001 -0.007955 -0.005824 0.020744 0.002395 0.001848 -0.006602 -0.000765 0.000083 -0.000238 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5677,2.6124,.0291;-5.4934,2.6264,-.0209;-7.3445,2.8132,-.6872; -39.06330250 6.17176836 -45.23507087 -63.96513316 18.73006230 -77.86865693 38.80535443 2.00664723 5.000025031997 3.000001066865 8.000026098862 -3.248700954231 -0.294538352461 -3.543239306692 2.007115 1.0 2.000000 0.007115 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 1.0000 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 0.0000 -285.1780 -20.8411 -13.9844 -9.1829 -8.1592 4.2195 6.6548 13.7321 13.8504 14.0130 17.9340 27.2876 29.4198 45.7262 46.2401 46.3161 57.5516 60.3612 364.7106 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 0.0000 0.0000 -284.2720 -18.1103 -13.2967 -0.7512 -0.0157 4.9861 7.4801 14.5679 16.0973 17.0734 19.7249 28.5130 30.2174 48.1070 50.2154 50.4220 59.1951 62.1382 365.9869 DOWN -0.0000000 2.0000000 0 1 2 C H H -0.440777 0.220359 0.220418 2.143598 -0.071791 -0.071807 0 1 2 C H H -0.265845 0.132920 0.132925 2.064720 -0.032363 -0.032358 0 1 2 C H H 6.4408 0.7796 0.7796 6.0000 1.0000 1.0000 -0.4408 0.2204 0.2204 3.7743 0.9263 0.9262 1.8256 0.9208 0.9208 1.9487 0.0054 0.0054 0.9128 0.9128 0 1 0 2 -0.000282985 -39.063024118748 0.23904 -0.14421 0.09483 0.17261 -0.10406 0.06855 -0.61557 0.37128 -0.24429 0.27086 0.68848 298.15 1.00 14.03 -39.06302412 0.01785398 0.00002361 0.00141627 0.00141627 -39.04231399 0.00285615 0.01785398 0.02071013 -39.04231399 0.00094421 -39.04136978 0.00103729 0.00002800 0.00501385 0.01608942 0.02216856 -39.04136978 -0.02216856 -39.06353834 -0.00051422