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 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 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 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:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.0551;1.053,-.0014,.005;-.7982,.1854,-.6612; -39.15817897 6.17176838 -45.32994735 -63.99054205 18.66059469 -78.14698116 38.98880218 2.00434424 4.999993354164 2.999999730032 7.999993084196 -4.401940269226 -0.215038477870 -4.616978747096 2.007195 1.0 2.000000 0.007195 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 -279.6896 -19.2107 -12.7725 -8.1649 -7.1754 1.0960 2.5924 3.7134 3.8902 4.2834 5.0509 9.5559 10.0844 11.1413 12.3363 12.4563 16.2301 17.1123 19.4043 19.6602 19.7313 20.7880 21.1747 22.0365 22.5527 28.5609 28.8099 31.3879 34.5395 44.2465 44.5294 44.6117 47.2685 47.8462 48.4848 48.9630 49.6262 51.1637 51.8917 52.7328 55.4318 60.4991 62.8382 63.0443 64.8493 65.8876 68.1388 68.4063 70.1122 71.0268 71.6550 72.8182 73.2019 86.3370 88.0892 92.1361 95.9203 96.3448 100.1028 100.9095 109.4675 128.1901 128.3394 135.0597 136.5734 138.1062 143.5917 146.6090 147.1562 151.5793 153.3132 154.1256 154.8799 156.7884 157.1547 161.2592 163.0706 163.1450 164.1985 166.2335 166.4855 171.9544 173.5436 176.5112 181.0534 181.3894 183.2878 192.9927 198.3744 201.8667 202.8987 202.9935 203.5073 203.5894 207.2018 207.6719 207.7720 218.6959 220.1111 220.8040 221.5035 222.6743 226.5328 233.7290 234.2181 234.7414 235.1995 263.8087 265.4910 270.8499 271.9280 276.8357 293.7992 310.4547 336.7627 772.8801 4014.1131 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 -278.8766 -16.8009 -12.1859 -1.8146 -1.1647 1.5320 2.8363 4.7394 4.9278 5.3972 5.9974 10.3306 10.8994 12.0210 14.2217 14.4295 16.5894 18.0538 20.1565 20.4214 21.6271 21.8302 22.8324 22.9581 23.3078 29.0528 29.2881 32.1786 34.9961 45.8617 46.4867 46.7414 48.9444 49.6786 50.8322 51.0243 51.6264 52.7430 53.4227 54.3226 56.5286 61.3713 63.5670 64.5200 65.9339 67.2841 68.8259 69.4422 70.7700 72.1801 73.0620 73.1125 74.2306 86.9857 88.4544 93.3125 96.9040 97.7815 101.1387 102.4273 110.2163 131.4100 131.6496 136.5500 138.1989 139.6867 144.9854 147.9134 148.8657 153.6616 155.1461 156.1284 156.6890 159.8476 161.2497 163.1049 164.2533 164.3595 165.1966 167.8212 167.8788 172.7424 175.2998 178.7900 182.1911 183.8145 185.3220 194.1969 198.9071 202.1936 203.3377 203.4133 204.0693 204.1001 207.5525 208.0482 208.2770 219.2157 220.2213 221.1573 221.6229 223.1583 226.9909 233.8954 234.4164 234.9679 235.5892 264.3058 265.9440 271.7687 272.8680 277.3569 294.4953 310.8654 337.8216 774.3894 4014.5459 DOWN 0.0000000 2.0000000 0 1 2 C H H -0.184604 0.092327 0.092277 2.050017 -0.025029 -0.024988 0 1 2 C H H 0.411873 -0.205891 -0.205982 1.647535 0.176207 0.176257 0 1 2 C H H 6.1846 0.9077 0.9077 6.0000 1.0000 1.0000 -0.1846 0.0923 0.0923 3.7794 1.0071 1.0071 1.9576 1.0013 1.0012 1.8218 0.0058 0.0058 0.9788 0.9787 0 1 0 2 -39.158178972587 0.23904 -0.15519 0.08385 0.17261 -0.11203 0.06058 -0.61557 0.39954 -0.21603 0.23952 0.60880