Orca 5.0.4 RELEASE 1 2 3 15s8p3d2f1g 24s20p10d4f1g 15s8p3d2f1g 7s4p3d2f1g 11s7p4d4f1g 7s4p3d2f1g 0 1 2 3 F Se F O 1 2 1 3 132.95620639999999 AuxInfo=1/0/N:1,3,4,2/E:(1,2)/CRV:3.1,4.3/rA:4nFSe3FO1/rB:s1;s2;s2;/rC:-1.1026,-1.0134,-.4424;-.0152,.1005,.3058;1.3564,-.63,-.4494;-.2262,1.4555,-.45; 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 205 RIJ-COSX (HFX calculated with COS-X)) on IntName F2OSe_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 260 ENuc 325.7153862235 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 2.776e-04 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.017 sec 9 34 9 8 132.95620639999999 AuxInfo=1/0/N:1,3,4,2/E:(1,2)/CRV:3.1,4.3/rA:4nFSe3FO1/rB:s1;s2;s2;/rC:-1.1026,-1.0134,-.4424;-.0152,.1005,.3058;1.3564,-.63,-.4494;-.2262,1.4555,-.45; 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 8 132.95620639999999 AuxInfo=1/0/N:1,3,4,2/E:(1,2)/CRV:3.1,4.3/rA:4nFSe3FO1/rB:s1;s2;s2;/rC:-1.1026,-1.0134,-.4424;-.0152,.1005,.3058;1.3564,-.63,-.4494;-.2262,1.4555,-.45; -2675.21604497 325.71538622 -3000.93143120 -4371.40681251 1370.47538131 -5348.21587545 2672.99983048 2.00082911 30.000005656618 30.000005656618 60.000011313236 -35.397405912963 -1.427093288326 -36.824499201289 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12473.3257 -1628.4526 -1459.0672 -1459.0619 -1458.9991 -699.8967 -699.8868 -545.6193 -236.2977 -176.8183 -176.7630 -176.5805 -71.6381 -71.5655 -71.3693 -71.3532 -71.2989 -40.8801 -39.8510 -34.2135 -23.5099 -18.7846 -18.1076 -17.6094 -16.5788 -16.2983 -15.9690 -13.8751 -12.8802 -11.9640 -0.1094 1.0249 2.5603 4.3546 5.5378 5.7861 6.8006 8.8846 9.1330 9.4134 9.6792 9.7305 11.4367 12.5651 12.6004 12.8678 13.3735 14.1627 14.6814 15.8405 18.1006 21.1792 22.1732 24.8753 25.3600 26.0982 26.4055 26.8220 27.8466 30.5212 30.8821 31.3001 33.5769 33.7121 34.4740 35.5811 37.3364 38.4147 38.6041 38.8510 39.4971 41.0101 41.8016 42.1656 42.3660 44.8551 45.9541 46.7740 48.7162 48.9494 49.5022 49.5956 50.1473 50.6322 50.8761 51.6290 52.0566 53.9092 56.7184 61.3128 62.5398 63.9594 64.5592 65.1617 65.4987 65.6814 66.4973 66.6090 69.1274 73.1628 73.8430 77.3130 78.4970 79.5604 81.9064 82.9790 85.0094 85.8185 85.9285 86.9860 92.4692 92.7818 96.6376 102.1879 102.3013 102.9005 104.8893 106.7463 109.8841 111.2783 112.3011 113.1427 114.4309 116.1799 117.8463 118.4433 118.8334 118.9343 119.7661 120.8479 121.1062 122.8699 123.8396 124.1099 126.1084 128.1554 131.1513 134.6989 135.1934 136.0681 138.1594 138.4951 139.8915 140.5154 141.3521 143.0747 144.9996 146.5764 147.4676 148.0560 148.3034 152.0325 153.6511 157.0536 158.7863 160.0593 160.8122 163.8981 177.6635 179.8146 180.1433 180.9959 181.5165 186.4450 199.3416 201.9069 202.1059 233.5470 235.4386 235.5256 236.0052 244.0328 245.3443 248.6832 248.6874 248.8605 249.0069 250.6980 252.9296 254.7349 261.7090 263.0025 263.4757 307.1291 307.2056 311.5948 312.2825 317.7371 317.8653 317.9152 318.1088 318.2982 318.4011 318.4639 318.4813 318.4966 318.5122 318.7623 319.1530 319.9299 320.1329 320.6411 321.0874 323.7106 324.6074 325.1423 327.2705 327.3363 335.8575 337.5378 343.7055 344.1410 354.0383 365.5645 367.9291 375.5346 386.6535 406.0372 406.1086 406.2599 406.4712 407.2968 407.7545 409.0594 410.1337 412.3747 412.6283 414.5463 414.8745 415.1330 415.5440 434.7287 436.5430 440.0848 441.4171 442.2558 442.7175 447.9996 449.5160 450.1454 452.7895 460.4936 460.5170 691.3919 847.7537 848.4180 850.2985 851.0447 852.8197 854.2681 859.1426 1320.9899 1492.6129 1493.5011 2238.8763 6928.8300 7623.4352 7806.6135 7807.5588 43710.3299 0.0000000 0 1 2 3 F Se F O -0.406165 1.362221 -0.406441 -0.549616 0 1 2 3 F Se F O -0.104319 0.477276 -0.104906 -0.268050 0 1 2 3 F Se F O 9.4062 32.6378 9.4064 8.5496 9.0000 34.0000 9.0000 8.0000 -0.4062 1.3622 -0.4064 -0.5496 0.8818 3.6351 0.8820 2.0125 0.8818 3.6351 0.8820 2.0125 -0.0000 0.0000 0.0000 -0.0000 0.8427 0.8428 1.9496 0 1 1 2 1 3 -2675.888228190 -0.001940067 -2675.890168256103 -0.08180 0.12881 0.04701 0.51045 -0.81315 -0.30269 -2.32589 3.47851 1.15262 1.19263 3.03143