Orca 5.0.4 RELEASE 1 2 18s5p2d 5s2p 4s3p2d 3s2p 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:-.0214,-.0154,.0551;1.053,-.0014,.005;-.7982,.1854,-.6612; 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 71 RIJ-COSX (HFX calculated with COS-X)) on IntName CH2_sp_orca HFTyp UHF Charge 0 Mult 3 NEL 8 Dim 41 ENuc 6.1717683812 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) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 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 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 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 TolErr 5.000e-07 Smallest eigenvalue 9.072e-04 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:-.0214,-.0154,.0551;1.053,-.0014,.005;-.7982,.1854,-.6612; 0 3 SP M062X aug-cc-pVDZ def2-TZVP/C def2/J TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 2 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.0551;1.053,-.0014,.005;-.7982,.1854,-.6612; -39.13435903 6.17176838 -45.30612741 -63.93857478 18.63244737 -78.02926297 38.89490394 2.00615646 5.000016456087 2.999991440682 8.000007896769 -2.902861751234 2.006282 1.0 2.000000 0.006282 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -288.0413 -20.8843 -14.2493 -9.3450 -8.2308 -0.0394 0.5535 1.9188 2.0972 3.1810 3.8365 4.6783 6.1961 7.8629 9.0407 9.4722 10.4957 11.2733 12.1633 12.5944 12.6225 13.8245 15.2566 15.6229 19.5159 19.7022 22.0746 25.5690 33.8157 36.4649 38.3871 39.0137 40.5564 42.5326 48.4549 48.4677 55.9211 56.2367 57.6390 68.3066 73.7852 UP 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -287.5659 -18.4827 -13.6712 -1.5117 -0.8561 0.4505 1.0655 2.9069 3.4079 3.7516 3.8995 5.1806 6.3718 6.9203 6.9488 6.9783 10.7128 10.7383 10.8447 11.5743 12.1599 13.5557 13.6063 14.0109 19.5794 19.6021 23.8904 26.3208 34.7757 39.4120 40.0643 40.2813 41.0894 45.6871 50.2668 50.3821 57.0467 57.4537 59.1476 74.9944 81.1045 DOWN 0.0000000 2.0000000 0 1 2 C H H 0.506315 -0.251730 -0.254585 2.118556 -0.058337 -0.060219 0 1 2 C H H 0.346635 -0.173192 -0.173444 1.672173 0.164011 0.163816 0 1 2 C H H 5.4937 1.2517 1.2546 6.0000 1.0000 1.0000 0.5063 -0.2517 -0.2546 3.7772 0.7825 0.7822 1.8841 0.7702 0.7695 1.8931 0.0123 0.0127 0.9424 0.9417 -0.1722 0 1 0 2 1 2 -39.134359028128 0.23904 -0.15487 0.08417 0.17261 -0.11184 0.06077 -0.61557 0.39956 -0.21601 0.23966 0.60918