Orca 5.0.4 RELEASE 1 2 20s14p4d2f1g 7s3p2d1f 9s6p4d2f1g 4s3p2d1f 0 1 2 S H H 1 2 2 32.065 AuxInfo=1/0/N:1/rA:3nSHH/rB:s1;s1;/rC:0,.0558,0;-1.0424,-.888,0;1.0434,-.8868,0; 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 73 RIJ-COSX (HFX calculated with COS-X)) on IntName H2S_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 16 Dim 130 ENuc 12.2961631697 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 4.790e-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 0.004 sec 16 1 1 32.065 AuxInfo=1/0/N:1/rA:3nSHH/rB:s1;s1;/rC:0,.0558,0;-1.0424,-.888,0;1.0434,-.8868,0; 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 32.065 AuxInfo=1/0/N:1/rA:3nSHH/rB:s1;s1;/rC:0,.0558,0;-1.0424,-.888,0;1.0434,-.8868,0; -397.95973311 12.29616317 -410.25589628 -561.50727992 151.25138364 -795.64687081 397.68713770 2.00068545 7.999999843384 7.999999843384 15.999999686768 -7.775271271978 -0.345980595642 -8.121251867620 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 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 -2493.5674 -256.2241 -196.2604 -195.9109 -195.8612 -43.3568 -32.9290 -30.9153 -21.7231 -13.8725 -12.7193 -8.9945 -8.1912 -8.0780 -7.8679 -7.4802 -6.4606 -6.3998 -3.2914 -2.6189 -0.7653 0.4640 4.3375 4.4803 5.4913 6.2843 9.3423 9.5350 10.5921 10.7917 11.3425 12.4055 12.9313 13.5146 13.9577 14.0732 15.3938 16.3381 18.2762 19.8075 20.6782 20.6855 21.0963 25.4167 32.2668 39.7738 40.3990 41.8086 43.5604 44.8809 45.0584 46.1082 47.8756 50.2784 53.6724 55.0720 56.5489 57.0183 57.3933 57.5246 58.7441 59.2994 59.9771 62.5114 63.7562 67.5598 68.3963 69.5815 71.4239 71.5359 72.7353 72.9179 73.7116 74.7844 76.2149 77.4388 78.1645 79.0768 85.4272 86.3107 88.7052 92.6699 94.1086 98.6639 101.4183 102.8278 144.6350 145.0407 145.0628 146.2977 151.3929 155.2660 155.8779 158.9032 159.2403 162.2224 167.7616 170.1616 170.2787 170.7480 172.3018 175.9760 186.7912 201.4893 201.5024 201.5797 202.0402 202.8558 205.1636 205.7806 209.3659 218.5713 218.5764 219.2693 220.4191 223.6425 223.8980 224.0862 224.9353 227.4765 230.0337 230.7360 259.1083 266.4556 657.1067 778.7943 787.1965 789.1898 2288.3112 12316.5910 2.0000000 0 1 2 S H H 1.238200 0.380906 0.380894 0 1 2 S H H 1.979689 0.010156 0.010154 0 1 2 S H H 14.7618 0.6191 0.6191 16.0000 1.0000 1.0000 1.2382 0.3809 0.3809 1.7008 0.8574 0.8574 1.7008 0.8574 0.8574 0.0000 0.0000 0.0000 0.8504 0.8504 0 1 0 2 -398.032985722 -0.000545268 -398.033530990351 0.00094 -0.00040 0.00054 -1.66672 0.70342 -0.96330 0.00000 0.00000 0.00000 0.96330 2.44851