Orca 5.0.4 RELEASE 1 2 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 4s3p2d1f 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 PW6 Correlation B95 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.500000 ScalDFX 0.500000 ScalDFC 0.731000 ScalLDAC 0.731000 Perturbative correction 0.269000 Density functional embedding theory OFF NL short-range parameter 11.100000 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 117 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 1.925e-04 Time for diagonalization 0.002 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 0.003 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 PWPB95 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:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.0551;1.053,-.0014,.005;-.7982,.1854,-.6612; -39.09946144 6.17176838 -45.27122982 -63.99247667 18.72124685 -78.08736105 38.98789961 2.00286145 4.999993704136 2.999999724245 7.999993428381 -2.933673084234 -0.159499670595 -3.093172754829 2.007719 1.0 2.000000 0.007719 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 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 -288.7389 -21.1930 -14.1259 -9.3947 -8.3376 1.7615 3.2067 4.3735 4.5722 4.9167 6.0549 10.5623 11.2505 12.3773 13.5640 13.6894 17.3825 18.2528 20.5266 20.9713 20.9815 22.0976 22.3479 23.2341 23.6995 29.6849 30.1520 32.8894 35.9935 46.2185 46.4929 46.5755 49.1893 49.9069 50.4382 50.8914 51.4882 53.0527 53.7252 54.6459 57.2612 62.2630 64.6348 64.9904 66.6193 67.7262 69.9009 70.3860 71.8477 73.2973 73.3277 74.5521 74.9295 88.1983 90.0623 94.0626 98.0002 98.4806 102.1446 103.0581 111.6316 130.3820 130.5396 137.0748 138.5904 140.0491 145.5095 148.5168 149.0837 153.5349 155.2296 156.1601 156.7821 158.8716 159.2797 163.1277 164.9095 165.0267 166.0508 168.1417 168.3053 173.7888 175.3953 178.4047 182.9885 183.4317 185.1836 194.7231 200.1449 203.7129 204.6899 204.8654 205.2652 205.2922 208.9681 209.3572 209.6145 220.3213 221.9078 222.4930 223.2832 224.3565 228.0654 235.2589 235.7494 236.2907 236.7104 265.1283 266.7257 272.1561 273.1775 277.9869 294.8858 311.3632 337.5633 778.9913 4030.2744 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 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 -287.8323 -18.2775 -13.3486 -0.7054 -0.0763 2.0908 3.4104 5.1902 5.5466 6.1390 6.7818 11.2828 12.1438 13.2138 15.0368 15.2251 17.7210 18.9019 21.0718 21.4147 22.7630 22.8741 23.8341 24.0907 24.1721 29.9907 30.4496 33.4958 36.4685 47.7596 47.9946 48.0323 50.5030 51.6616 52.5055 52.5659 53.0139 54.1652 54.9533 56.0184 58.2303 62.9870 65.1905 66.1225 67.4636 68.8816 70.4272 71.2219 72.4084 73.7879 74.8274 74.9826 75.8044 88.7971 90.5101 95.2103 98.9173 99.7492 103.1610 104.3562 112.3918 132.6890 132.8840 138.6072 140.2282 141.5866 147.0307 149.9773 150.7046 155.5256 157.1667 158.2254 158.5139 161.3517 162.4940 164.7411 166.0529 166.2633 167.1687 169.6607 169.7747 174.6195 177.0447 180.4322 184.2528 185.7974 187.3304 195.8756 200.7710 204.1831 205.2452 205.3653 205.9165 205.9367 209.4198 209.8518 210.1471 221.1084 222.2325 223.1009 223.5983 225.0760 228.7642 235.6372 236.1323 236.7059 237.2813 265.8219 267.4415 273.3275 274.3212 278.7770 295.7942 312.0944 338.7889 780.8125 4030.8942 DOWN -0.0000000 2.0000000 0 1 2 C H H -0.263124 0.131579 0.131545 2.087905 -0.043997 -0.043908 0 1 2 C H H 0.408358 -0.204133 -0.204225 1.652335 0.173806 0.173858 0 1 2 C H H 6.2631 0.8684 0.8685 6.0000 1.0000 1.0000 -0.2631 0.1316 0.1315 3.7939 0.9969 0.9967 1.9521 0.9893 0.9891 1.8418 0.0076 0.0076 0.9761 0.9760 0 1 0 2 -39.137255269 -39.137255268657 0.23904 -0.15433 0.08470 0.17261 -0.11139 0.06122 -0.61557 0.39728 -0.21829 0.24201 0.61515