Orca 3.0.1 RELEASE 1 2 33s14p4d3f2g 12s4p2d1f 7s7p4d3f2g 5s4p2d1f 0 1 2 O H H 1 2 2 15.9994 Method Hartree-Fock(GTOs) IntName run HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 155 ENuc 9.1671479772 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 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 2.428e-05 Time for diagonalization 0.007 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 0.010 sec 0 1 F12-MP2 cc-pVQZ-F12 cc-pVQZ-F12-CABS VeryTightSCF PAL NPROCS 8 END 15.9994 -76.06699070 9.16714798 -85.23413867 -123.01487482 37.78073615 -152.05504088 75.98805018 2.00103885 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -559.5905 -36.7679 -19.4866 -15.9052 -13.8861 2.3001 2.6000 2.8371 3.0876 5.1142 6.3520 10.3972 11.1664 11.2622 11.6327 11.8309 12.1218 12.3945 14.0253 14.9476 16.7863 19.5625 21.0230 27.0908 27.1722 27.5101 29.0158 29.9272 30.7516 31.5366 32.4745 33.3840 34.2292 36.0472 36.4486 39.8478 40.0377 40.9783 41.7204 43.8296 45.0635 48.3962 50.3772 51.1259 51.8142 53.5513 57.2903 59.3655 60.2774 61.7642 61.8253 63.4898 64.4293 64.8826 67.0087 69.8719 70.7450 70.8550 72.7816 73.1749 73.8598 75.9322 77.0151 77.0168 78.3636 79.6543 81.3754 83.2987 83.7931 85.5909 89.8747 90.7090 91.8131 95.0149 97.8328 98.2168 98.7315 99.1484 102.6009 108.3149 108.3557 112.7487 113.8846 116.3656 119.3178 123.5200 128.1144 134.9438 136.7029 137.2442 138.1395 139.3514 141.3459 142.2567 147.5161 147.9723 149.9526 154.9190 163.0290 163.9370 164.1466 164.5157 167.5543 168.8813 169.2019 181.3270 182.5147 193.2852 194.1169 194.3736 207.0419 217.6401 224.4559 251.3920 251.5850 254.1314 254.9062 255.6037 257.1262 258.3191 262.3146 275.1533 284.2716 286.5524 292.1400 303.1403 307.8047 333.3969 344.8064 345.6019 347.0392 357.7330 365.2995 368.6939 382.8815 404.6865 411.0357 446.0393 446.0726 448.7196 449.5094 453.8315 456.4874 465.1801 497.0307 497.8953 763.7978 767.5714 768.7899 786.0480 798.4333 1258.2629 1285.8857 1295.6266 1731.9339 -0.0000000 0 1 2 O H H -0.523552 0.261776 0.261776 0 1 2 O H H 0.996488 -0.498244 -0.498244 0 1 2 O H H 8.5236 0.7382 0.7382 8.0000 1.0000 1.0000 -0.5236 0.2618 0.2618 1.9998 1.0374 1.0374 1.9998 1.0374 1.0374 -0.0000 0.0000 -0.0000 0.9999 0.9999 0 1 0 2 -0.287181553970 -0.013231020954 -0.300412574924 -76.066990695976 -0.000127456240 -76.067118152216 -76.354172249946 -0.013358477194 -76.367530727140 -76.367530727 -76.367530727140 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.97886 -0.19677 0.78209 0.78209 1.98791