Orca 5.0.4 RELEASE 1 2 3 15s8p3d2f1g 20s14p4d2f1g 15s8p3d2f1g 7s4p3d2f1g 9s6p4d2f1g 7s4p3d2f1g 0 1 2 3 F Si F O 1 2 1 3 82.08170639999999 AuxInfo=1/0/N:1,3,4,2/E:(1,2)/CRV:3.1,4.3/rA:4nFSi3FO1/rB:s1;s2;s2;/rC:1.3573,-.6229,.0251;-.0218,.1536,.0015;-1.1199,-.9862,-.0261;-.2436,1.6411,-.0015; 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 F2OSi_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 241 ENuc 168.2650767991 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 1.896e-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 0.006 sec Total time needed 0.015 sec 9 14 9 8 82.08170639999999 AuxInfo=1/0/N:1,3,4,2/E:(1,2)/CRV:3.1,4.3/rA:4nFSi3FO1/rB:s1;s2;s2;/rC:1.3573,-.6229,.0251;-.0218,.1536,.0015;-1.1199,-.9862,-.0261;-.2436,1.6411,-.0015; 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 82.08170639999999 AuxInfo=1/0/N:1,3,4,2/E:(1,2)/CRV:3.1,4.3/rA:4nFSi3FO1/rB:s1;s2;s2;/rC:1.3573,-.6229,.0251;-.0218,.1536,.0015;-1.1199,-.9862,-.0261;-.2436,1.6411,-.0015; -563.83877470 168.26507680 -732.10385150 -1118.21349888 386.10964738 -1126.73397200 562.89519730 2.00167629 20.000005363660 20.000005363660 40.000010727320 -15.204188900689 -0.839613241356 -16.043802142045 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 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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 -1847.2400 -700.4488 -700.4392 -544.2693 -161.0609 -112.3857 -112.2083 -112.0842 -41.2512 -40.6810 -31.5956 -20.4449 -18.8275 -18.0493 -17.9856 -17.2381 -16.8698 -13.8337 -12.0181 -11.9395 -0.4232 0.8384 2.7311 2.9495 3.9927 5.2631 6.8378 7.2913 7.4611 8.0636 8.1660 8.5775 9.1287 11.1297 11.4515 12.0927 12.4639 13.0751 13.4269 13.9469 14.7540 16.1178 18.0528 18.8754 18.9027 19.5632 19.6103 19.8569 20.7906 21.3192 21.6623 22.9880 23.0808 23.3772 27.5613 27.9480 29.1986 31.3760 33.0326 33.7861 34.2445 36.4782 39.9817 41.3932 41.5275 42.1933 42.4627 43.8340 45.8585 45.9566 46.4472 47.1491 47.7751 48.3320 49.2595 49.9490 50.0071 50.4844 51.4322 51.6886 52.1831 52.3348 52.7046 56.0905 56.8386 57.0141 58.1745 59.6894 59.9985 60.0950 60.5325 61.5204 62.6962 64.0230 64.6880 67.0308 70.3485 71.7086 76.5028 76.8019 76.8782 78.8723 79.0373 79.7485 84.4617 85.4487 86.9764 95.3393 95.5844 96.9070 98.8590 105.2194 108.7817 109.9640 113.7753 114.2944 115.0164 116.4699 118.5699 118.6762 119.3408 120.1311 120.7154 121.7956 125.8686 126.0392 126.9900 127.3256 127.5068 129.0873 131.2423 132.3461 134.2507 137.9064 138.2978 140.4740 141.3282 145.0487 145.5751 145.9211 146.9832 149.5974 149.9258 151.8307 154.4583 156.2451 156.3228 158.8067 159.0473 159.7891 167.8223 168.3289 169.1186 169.4847 180.2780 180.4039 184.4521 188.2466 195.2371 199.5009 205.7632 205.9354 211.9709 249.8732 249.8835 251.0218 251.1890 253.6732 253.7192 256.2581 257.5030 258.5235 308.4359 308.6836 313.2154 314.2356 315.1101 315.2918 317.2070 317.3050 317.4419 317.5848 317.6608 317.6753 317.6855 317.9048 318.1083 318.4919 319.1632 319.6845 320.6290 320.9006 321.0313 322.2253 323.0061 326.4810 328.7411 334.3972 338.2590 339.3848 344.6260 346.0017 351.5785 354.1906 366.0633 384.1688 405.4952 405.8309 405.9517 406.5786 409.8337 410.0019 411.2754 412.1957 415.4525 417.0005 417.0720 418.8065 419.3961 427.1602 434.9761 439.9713 440.2613 441.5689 442.8750 443.8347 450.6800 450.7000 451.1395 455.8785 458.2075 461.8367 472.3805 1322.5273 1497.6551 1501.0757 1601.6717 6930.5835 7814.0381 7817.2085 8664.2935 0.0000000 0 1 2 3 F Si F O -0.362400 1.282776 -0.363926 -0.556450 0 1 2 3 F Si F O 0.283727 -0.613013 0.283399 0.045887 0 1 2 3 F Si F O 9.3624 12.7172 9.3639 8.5564 9.0000 14.0000 9.0000 8.0000 -0.3624 1.2828 -0.3639 -0.5564 1.0640 4.2723 1.0618 2.1643 1.0640 4.2723 1.0618 2.1643 0.0000 -0.0000 -0.0000 0.0000 1.0587 1.0568 2.1569 0 1 1 2 1 3 -564.288307197 -0.001835846 -564.290143043063 -0.22227 0.37206 0.14979 1.50642 -2.48699 -0.98057 0.00076 0.00610 0.00686 0.99197 2.52138