Orca 3.0.3 RELEASE 1 2 3 4 75s36p10d2f 19s6p3d2f 6s3p2d 42s17p3d2f 7s6p4d2f 5s4p3d2f 4s3p2d 6s5p3d2f 0 1 2 3 4 5 6 7 8 9 10 11 12 Se C H H H C H H H S H S H 1 2 3 3 3 2 3 3 3 4 3 4 3 167.1114 AuxInfo=1/0/N:2,6,10,12,1/E:(1,2)(3,4)/rA:13nSeCHHHCHHHSHSH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s1;s12;/rC:0,0,-.2426;-.0005,-1.491,1.0471;-.9046,-1.4265,1.6456;-.0022,-2.4035,.4545;.9049,-1.4285,1.6438;.0004,1.491,1.0472;.9048,1.4268,1.6452;.0014,2.4034,.4545;-.9047,1.428,1.6443;2.5427,-.0001,-.2677;2.5575,-.0017,-1.6196;-2.5426,.0001,-.2677;-2.5575,.0016,-1.6195; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 IntName opt_se-met_2SH HFTyp RHF Charge 0 Mult 1 NEL 86 Dim 435 ENuc 563.1732720115 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 1000 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy 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 2.229e-05 Time for diagonalization 0.087 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.068 sec Total time needed 0.156 sec Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 IntName opt_se-met_2SH HFTyp RHF Charge 0 Mult 1 NEL 86 Dim 435 ENuc 565.9945614568 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 1000 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy 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 2.202e-05 Time for diagonalization 0.085 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.070 sec Total time needed 0.156 sec 34 6 1 1 1 6 1 1 1 16 1 16 1 167.1114 AuxInfo=1/0/N:2,6,10,12,1/E:(1,2)(3,4)/rA:13nSeCHHHCHHHSHSH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s1;s12;/rC:0,0,-.2426;-.0005,-1.491,1.0471;-.9046,-1.4265,1.6456;-.0022,-2.4035,.4545;.9049,-1.4285,1.6438;.0004,1.491,1.0472;.9048,1.4268,1.6452;.0014,2.4034,.4545;-.9047,1.428,1.6443;2.5427,-.0001,-.2677;2.5575,-.0017,-1.6196;-2.5426,.0001,-.2677;-2.5575,.0016,-1.6195; 0 1 B3LYP/G aug-cc-pvtz Opt Freq pal nprocs 4 scf Maxiter 1000 167.1114 AuxInfo=1/0/N:2,6,10,12,1/E:(1,2)(3,4)/rA:13nSeCHHHCHHHSHSH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s1;s12;/rC:0,0,-.2431;-.0004,-1.489,1.0424;-.9037,-1.4225,1.6383;-.0019,-2.3981,.4486;.9039,-1.4243,1.6368;.0004,1.489,1.0424;.9039,1.4228,1.638;.0013,2.3981,.4486;-.9037,1.4239,1.6371;2.5346,0,-.2578;2.5501,-.0019,-1.6044;-2.5346,0,-.2577;-2.5502,.0019,-1.6043; 167.1114 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1.9342 1.1345 1.9342 1.1345 3.2148 3.7690 0.9636 1.0277 0.9624 3.7690 0.9633 1.0277 0.9627 1.9342 1.1345 1.9342 1.1345 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9018 0.9018 0.5976 0.5976 0.9214 0.9572 0.9208 0.9212 0.9572 0.9209 1.1257 0.2399 1.1257 0 1 0 5 0 9 0 11 1 2 1 3 1 4 5 6 5 7 5 8 9 10 9 11 11 12 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 Se C H H H C H H H S H S H 0.862829 -0.712018 0.254848 0.219752 0.255367 -0.712021 0.254943 0.219751 0.255262 -0.492307 0.042960 -0.492296 0.042930 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 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