Orca 5.0.4 RELEASE 1 2 3 15s8p3d2f1g 20s14p4d2f1g 15s8p3d2f1g 7s4p3d2f1g 9s6p4d2f1g 7s4p3d2f1g 0 1 2 3 F S F O 1 2 1 3 86.06120639999999 AuxInfo=1/0/N:1,3,4,2/E:(1,2)/CRV:3.1,4.3/rA:4nFS3FO1/rB:s1;s2;s2;/rC:-1.0845,-.8475,-.246;-.0152,.1553,.4193;1.2356,-.6037,-.2523;-.149,1.412,-.2488; 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 198 RIJ-COSX (HFX calculated with COS-X)) on IntName F2OS_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 42 Dim 241 ENuc 191.5836625235 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 2.321e-04 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.013 sec 9 16 9 8 86.06120639999999 AuxInfo=1/0/N:1,3,4,2/E:(1,2)/CRV:3.1,4.3/rA:4nFS3FO1/rB:s1;s2;s2;/rC:-1.0845,-.8475,-.246;-.0152,.1553,.4193;1.2356,-.6037,-.2523;-.149,1.412,-.2488; 0 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 86.06120639999999 AuxInfo=1/0/N:1,3,4,2/E:(1,2)/CRV:3.1,4.3/rA:4nFS3FO1/rB:s1;s2;s2;/rC:-1.0845,-.8475,-.246;-.0152,.1553,.4193;1.2356,-.6037,-.2523;-.149,1.412,-.2488; -672.33988854 191.58366252 -863.92355106 -1311.53913598 447.61558491 -1343.64133835 671.30144981 2.00154690 21.000002450627 21.000002450627 42.000004901254 -16.618258126443 -0.893160417777 -17.511418544220 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2477.1720 -700.4643 -700.4636 -546.1020 -239.5375 -179.4838 -179.4461 -179.2280 -42.0669 -40.6045 -35.9939 -24.1905 -19.9453 -19.1268 -18.4953 -17.1207 -17.1193 -16.3285 -14.7099 -13.6609 -12.1428 0.7697 1.9547 3.4969 4.6474 5.6388 5.8765 6.7329 8.7568 8.8670 9.5673 9.8949 10.0306 11.4723 12.2265 12.4037 12.7246 13.2389 14.3785 14.7785 15.9000 18.8043 21.3772 24.5896 25.5049 26.2891 26.7134 26.9650 27.9035 28.0322 28.3092 30.3947 31.1052 31.4309 32.8717 33.7793 33.8061 35.8384 36.3698 39.4357 40.6730 41.1474 41.6224 41.9164 43.8141 44.4584 46.1000 47.9505 48.7140 49.5030 49.5791 49.6392 50.2132 50.7529 51.2181 54.6358 55.6417 55.9488 56.6887 59.8078 60.4086 62.8976 64.4229 73.5405 73.7446 75.7891 77.6512 77.9705 78.9088 80.3774 81.8926 82.6510 84.2220 85.4077 86.9183 87.6679 88.4163 89.6597 90.2150 92.9829 93.4612 93.8266 95.2506 96.1216 97.7977 98.2730 99.7579 101.4135 102.7840 103.6927 105.6456 109.7721 111.5220 113.1702 114.1482 114.3450 117.8050 118.2933 118.8204 119.9303 120.8059 121.4554 121.7748 122.6494 125.5256 129.1712 129.9221 131.8332 134.0233 136.1093 136.9671 138.2167 138.9606 140.9136 142.3688 143.4778 145.1517 146.7835 149.2885 149.3993 151.8960 153.0382 155.2780 155.4107 161.8636 162.3642 164.4060 165.1438 178.8344 179.7215 180.2383 181.2777 181.9124 186.8001 195.8248 198.5022 200.9074 212.8344 239.1752 239.9196 242.7299 243.7260 248.0779 248.0844 249.2864 249.6053 249.8810 254.8466 257.1845 268.9256 270.0258 279.0104 306.9014 307.0366 313.0215 313.8275 317.3291 317.4280 317.5688 317.8860 317.9901 318.0028 318.0174 318.0407 318.5836 319.0162 319.3598 320.0752 320.3248 321.9016 322.3490 323.5227 325.1229 325.1509 327.8665 330.9260 331.0036 335.6316 337.4441 344.7435 345.6416 360.7239 388.7066 405.7284 405.7726 405.9694 406.1873 407.5868 408.4578 410.0567 411.3037 412.8494 414.2335 417.6895 417.7419 418.1598 418.2203 438.4160 439.1873 440.3302 441.1799 442.6964 442.8205 449.1185 449.7586 451.1601 453.1306 460.7444 460.9686 677.6234 804.8885 810.7204 817.3052 1323.0178 1496.9961 1497.9238 2308.0166 6931.4356 7812.1130 7813.0511 12338.3241 0.0000000 0 1 2 3 F S F O -0.328786 1.068351 -0.328771 -0.410793 0 1 2 3 F S F O 0.038495 -0.020765 0.038473 -0.056203 0 1 2 3 F S F O 9.3288 14.9316 9.3288 8.4108 9.0000 16.0000 9.0000 8.0000 -0.3288 1.0684 -0.3288 -0.4108 0.9458 3.8913 0.9459 2.1176 0.9458 3.8913 0.9459 2.1176 0.0000 0.0000 0.0000 0.0000 0.9135 0.9134 2.0644 0 1 1 2 1 3 -672.836462062 -0.001531211 -672.837993273052 -0.14180 0.17115 0.02935 1.36100 -1.62244 -0.26145 0.44580 0.27407 0.71987 0.76644 1.94814