Orca 5.0.4 RELEASE 1 2 24s20p10d4f1g 7s3p2d1f 11s7p4d4f1g 4s3p2d1f 0 1 2 Se H H 1 2 2 78.96 AuxInfo=1/0/N:1/rA:3nSeHH/rB:s1;s1;/rC:-.0001,.0259,0;-1.0931,-1.0187,0;1.0992,-1.0121,0; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 80 RIJ-COSX (HFX calculated with COS-X)) on IntName H2Se_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 34 Dim 149 ENuc 24.0412712257 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 4.713e-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 0.002 sec Total time needed 0.004 sec 34 1 1 78.96 AuxInfo=1/0/N:1/rA:3nSeHH/rB:s1;s1;/rC:-.0001,.0259,0;-1.0931,-1.0187,0;1.0992,-1.0121,0; 2 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 78.96 AuxInfo=1/0/N:1/rA:3nSeHH/rB:s1;s1;/rC:-.0001,.0259,0;-1.0931,-1.0187,0;1.0992,-1.0121,0; -2400.92825820 24.04127123 -2424.96952942 -3366.52579865 941.55626923 -4800.23572489 2399.30746669 2.00067552 17.000001078965 17.000001078965 34.000002157930 -26.562427380210 -0.881934159137 -27.444361539347 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12488.8124 -1644.0628 -1474.7321 -1474.6010 -1474.5966 -251.7543 -192.4875 -192.0157 -191.9457 -87.1832 -87.0304 -86.9517 -86.4891 -86.4501 -40.9779 -30.6209 -28.9460 -20.3764 -13.2231 -12.0549 -8.0167 -6.9462 -6.8159 -6.5736 -6.4993 -6.0088 -5.8959 -2.8832 -2.6263 -0.3306 1.1583 3.8645 4.2983 4.8908 5.9105 9.0930 9.5157 9.8543 12.8621 13.0092 14.4130 14.6547 15.2867 15.3931 15.4431 16.0124 19.0653 19.8359 21.0307 21.0607 22.0796 22.7169 24.2763 30.8550 37.2852 38.1566 39.1361 39.8570 41.3468 41.7216 43.0162 45.3301 46.0878 46.9068 49.3046 50.0141 52.6173 52.6221 52.8201 53.1913 53.6426 56.2236 56.2545 59.1429 59.5389 60.3359 60.9545 62.7193 62.9194 68.7387 71.8905 74.5555 74.6304 75.9688 76.2002 77.6153 83.2938 88.3650 95.0619 98.0160 109.8254 109.9871 110.2012 112.9545 113.7181 145.2674 145.5550 145.6014 146.4122 149.2318 151.8545 153.4524 155.2344 156.9015 160.3915 161.7570 163.1897 163.4969 164.9631 165.6682 167.5067 182.7581 196.0673 196.6501 196.6970 197.3653 203.5178 205.5982 206.5462 208.0644 212.5182 212.8743 216.6019 217.2502 217.7133 219.3300 220.3915 226.6113 227.3192 228.3143 230.5037 230.5123 230.7505 261.0049 261.1369 341.1706 350.4284 352.1051 674.5470 831.7917 832.6899 832.9474 833.1058 834.3273 840.2613 840.5050 2222.4479 7607.0449 43693.2526 2.0000000 0 1 2 Se H H 1.350339 0.324803 0.324859 0 1 2 Se H H 2.053665 -0.026837 -0.026828 0 1 2 Se H H 32.6497 0.6752 0.6751 34.0000 1.0000 1.0000 1.3503 0.3248 0.3249 1.7829 0.8991 0.8990 1.7829 0.8991 0.8990 -0.0000 -0.0000 0.0000 0.8915 0.8914 0 1 0 2 -2401.173528229 -0.000721107 -2401.174249336286 0.00649 -0.00355 0.00294 -2.17196 1.18779 -0.98418 0.00000 0.00000 0.00000 0.98418 2.50159