Orca 5.0.4 RELEASE 1 2 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 4s3p2d1f 0 1 C H 1 2 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0868,0,0;-1.0338,0,0; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.245000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 4.300000 RI-approximation to the Coulomb term is turned on functions 60 RIJ-COSX (HFX calculated with COS-X)) on IntName CH_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 7 Dim 87 ENuc 2.8334825380 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 3.707e-04 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.002 sec 6 1 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0868,0,0;-1.0338,0,0; 0 2 SP revPBE0 def2-QZVP 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:1.1/rA:2nC1H/rB:s1;/rC:.0868,0,0;-1.0338,0,0; -38.47955653 2.83348254 -41.31303907 -56.65173873 15.33869966 -76.81025758 38.33070105 2.00388345 3.999996039057 2.999999176017 6.999995215074 -4.073873186862 -0.184804889583 -4.258678076446 0.754110 0.5 0.750000 0.004110 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 83 84 85 86 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -281.4369 -18.2554 -9.1040 -7.4400 -3.7628 1.1798 3.8366 4.0002 4.1733 5.8391 9.5750 11.6722 11.8787 12.9964 13.1402 18.1513 19.9428 20.2437 20.7260 21.1699 21.3522 25.1441 30.4957 43.3274 43.4422 45.4017 45.4685 45.6246 45.7828 49.1923 49.2470 49.4454 51.9016 53.0743 53.1575 61.8081 63.1430 63.2198 65.3425 65.3481 70.6105 72.6224 73.1370 85.4597 90.6033 90.7414 100.0215 126.9159 126.9671 129.4487 129.4890 133.2095 133.3390 144.1964 145.5520 145.6638 154.2885 154.3545 158.3981 158.6197 158.9052 159.0376 159.1655 160.2769 160.7054 164.0901 164.1014 168.7989 176.6329 176.9838 187.3614 196.3515 196.4400 200.9855 201.0143 203.0576 215.9251 216.5568 216.5663 229.1777 229.2397 255.2747 260.3825 260.3893 317.8817 749.3542 3989.1971 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 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 83 84 85 86 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -281.0339 -16.9326 -8.5345 -3.2756 -1.8426 1.3729 4.1053 4.3921 4.9740 6.2258 9.9519 11.9224 12.4723 14.0893 14.0910 18.5381 20.2251 20.8573 21.4007 21.6008 22.4876 25.4511 30.7808 44.0963 44.1003 45.8439 46.7415 46.8215 46.8805 49.9075 50.8769 50.9802 52.6266 53.2612 54.1420 62.3777 63.6086 63.7272 65.3129 65.6778 70.7594 73.3988 74.6350 85.6231 90.8664 91.7475 100.4151 127.9790 127.9808 131.2209 131.2257 134.0135 134.0341 144.6134 145.7245 146.8392 154.3457 155.4243 159.1138 159.6608 160.1985 161.0570 161.0857 162.5911 162.5979 164.3305 164.3311 169.2273 177.0662 178.2533 188.4926 196.8155 196.8156 200.8882 201.2446 203.2728 216.0340 216.5145 216.5293 229.0722 229.3510 255.3075 260.3557 261.0715 318.0870 750.1108 3989.3610 DOWN -0.0000000 1.0000000 0 1 C H -0.054335 0.054335 1.014903 -0.014903 0 1 C H 0.245388 -0.245388 0.904447 0.095553 0 1 C H 6.0543 0.9457 6.0000 1.0000 -0.0543 0.0543 1.8789 0.9075 0.9062 0.9062 0.9727 0.0013 0.9062 0 1 -38.479556533372 -0.96988 0.38601 -0.58387 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.58387 1.48408