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 WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 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 WB97X-D4 def2-QZVPP 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; -39.18409041 6.17176838 -45.35585879 -63.97252717 18.61666837 -78.20369598 39.01960557 2.00421544 4.999992958219 2.999999723926 7.999992682145 -3.826388275182 -0.266291651431 -4.092679926614 2.004729 1.0 2.000000 0.004729 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 -280.7331 -22.1277 -15.5280 -10.6145 -9.5969 2.7694 4.1995 5.4160 5.6226 5.9166 7.1129 11.5270 12.1943 13.5394 14.8005 14.9356 18.4552 19.3749 21.7280 22.0790 22.0885 23.2569 23.4186 24.3372 24.9291 30.8014 31.1272 33.7319 36.8856 47.2023 47.3003 47.4595 49.9513 50.6982 51.2594 51.5582 52.3997 53.8978 54.5574 55.4525 58.0410 63.1556 65.4859 65.7148 67.5689 68.4987 70.8074 70.9457 72.7089 73.6677 74.2273 75.3003 75.8593 88.8179 90.5392 94.7940 98.5060 99.0192 102.6975 103.4790 112.0690 131.1072 131.2661 137.7692 139.2884 140.7383 146.2138 149.1218 149.7991 154.1280 155.9242 156.7330 157.4550 159.4229 159.8921 163.7618 165.6633 165.8420 166.9085 168.8957 168.9184 174.5583 176.1441 179.0301 183.5911 183.8519 185.8267 195.6558 200.9071 204.3715 205.4003 205.5158 206.1018 206.2235 209.7104 210.3137 210.3306 221.1021 222.6281 223.3327 224.0560 225.2103 228.8320 236.1431 236.7143 237.2439 237.7381 266.1214 267.7512 273.3583 274.3964 279.2002 296.2558 312.7396 338.9846 774.0891 4010.8199 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 -280.1090 -19.8859 -14.8761 -0.1653 0.5500 3.0871 4.3962 6.2089 6.4130 6.9523 7.7691 12.1180 12.9069 14.0984 15.7799 15.9489 18.7077 19.7872 21.9559 22.4032 23.4078 23.7148 24.5268 24.5803 25.1218 30.9841 31.2674 34.1590 37.2470 48.1725 48.3812 48.4466 50.9255 52.1095 52.8478 53.1444 53.3315 54.6556 55.4799 56.5677 58.7902 63.6772 65.8920 66.6831 68.1224 69.3528 71.1492 71.5611 73.1065 74.5086 75.2735 75.4756 76.2588 89.3509 90.8937 95.7320 99.2669 99.9981 103.5589 104.5106 112.5577 133.0760 133.2804 139.0401 140.6576 141.9339 147.3888 150.2830 151.0904 155.8634 157.5760 158.6491 158.8165 161.7752 162.9670 165.2059 166.6307 166.8456 167.7953 170.2409 170.2605 175.2258 177.6590 180.8655 184.6797 186.0042 187.7830 196.5925 201.3666 204.7241 205.8493 205.8775 206.5941 206.6818 210.0490 210.6453 210.7407 221.6874 222.7925 223.7128 224.2022 225.7046 229.3245 236.3733 236.9125 237.4836 238.1187 266.6397 268.2816 274.2479 275.2663 279.8139 296.8597 313.1957 339.8997 775.3714 4011.1573 DOWN -0.0000000 2.0000000 0 1 2 C H H -0.169118 0.084609 0.084509 2.065632 -0.032839 -0.032793 0 1 2 C H H 0.411779 -0.205844 -0.205935 1.643300 0.178325 0.178375 0 1 2 C H H 6.1691 0.9154 0.9155 6.0000 1.0000 1.0000 -0.1691 0.0846 0.0845 3.7729 1.0094 1.0094 1.9597 1.0020 1.0019 1.8132 0.0074 0.0074 0.9799 0.9798 0 1 0 2 -0.000603854 -39.184694264620 0.23904 -0.14864 0.09039 0.17261 -0.10729 0.06532 -0.61557 0.38268 -0.23289 0.25821 0.65633