Orca 5.0.4 RELEASE 1 2 3 20s14p4d2f1g 15s8p3d2f1g 7s3p2d1f 9s6p4d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 Si F F H 1 2 2 3 66.0823064 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.3/rA:4nSi3FFH/rB:s1;s1;s1;/rC:-.0342,.4251,-.0019;1.3545,-.2574,.0476;-1.296,-.4707,-.0444;-.1504,1.8778,-.0058; 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 160 RIJ-COSX (HFX calculated with COS-X)) on IntName F2HSi_sp_orca HFTyp RHF Charge 1 Mult 1 NEL 32 Dim 214 ENuc 110.9776739262 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 2.345e-04 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.010 sec 14 9 9 1 66.0823064 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.3/rA:4nSi3FFH/rB:s1;s1;s1;/rC:-.0342,.4251,-.0019;1.3545,-.2574,.0476;-1.296,-.4707,-.0444;-.1504,1.8777,-.0058; 1 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 66.0823064 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.3/rA:4nSi3FFH/rB:s1;s1;s1;/rC:-.0342,.4251,-.0019;1.3545,-.2574,.0476;-1.296,-.4707,-.0444;-.1504,1.8778,-.0058; -489.00245835 110.97767393 -599.98013228 -891.65801378 291.67788151 -977.22198064 488.21952229 2.00160366 16.000001183811 16.000001183811 32.000002367621 -12.646640091830 -0.674519014505 -13.321159106335 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1855.3333 -707.0005 -707.0001 -169.0613 -120.3852 -120.1601 -120.0835 -47.7594 -47.3153 -27.2452 -25.3160 -24.6862 -24.2605 -23.6180 -23.4351 -22.0495 -7.3350 -6.3432 -4.1572 -2.3010 -1.5221 -1.0418 -0.2738 0.2441 0.9398 1.2827 1.7144 2.7024 3.0644 5.0635 7.3948 7.4967 7.5083 8.0793 8.4392 10.0581 10.4276 11.1330 11.4579 11.7920 12.5969 12.8509 13.2353 14.3627 14.4725 15.5272 15.5492 16.7791 16.8533 18.8490 19.6883 22.2672 24.5872 26.0005 26.6189 27.7186 27.7315 29.7219 33.3968 37.1444 38.7553 38.8677 39.1413 40.4785 41.0356 42.0017 42.6624 43.1137 43.8090 44.3884 45.1267 45.5142 45.9555 46.1106 46.3881 47.3381 49.4171 50.7419 50.7934 51.4405 52.9528 54.0196 54.3261 54.7914 54.8327 55.3543 57.8067 58.7637 61.1406 64.6728 65.6805 66.6039 67.0114 67.5498 73.3611 73.3639 73.6891 76.4464 77.4065 80.9334 81.1083 84.4851 85.8520 87.4428 96.9404 97.3515 107.3616 112.0385 112.9600 113.7259 114.6826 116.6757 116.8153 120.8299 122.3076 122.7815 125.5417 126.1028 127.2384 128.7736 129.6677 137.3349 138.5352 139.8177 140.0543 142.9649 145.1914 145.5932 148.0248 150.7653 152.6096 153.8973 154.2443 154.8783 157.0651 160.3020 161.3602 163.0538 166.3021 166.8585 173.4855 174.7155 175.1228 176.7238 176.7362 179.0662 179.2039 184.3305 193.4793 197.0108 198.9580 202.3006 210.2874 215.5490 217.3446 219.3077 230.3763 234.4081 238.8702 251.4574 303.6184 307.2716 311.0017 311.0087 311.1523 311.3427 311.3531 311.3988 311.4462 311.4489 312.1725 312.2357 312.9909 313.7888 314.0518 314.2039 314.9810 315.4368 315.8050 345.7683 347.1923 399.1860 399.5111 399.7960 400.2680 401.8013 404.1495 406.1625 406.6811 407.9325 410.6175 411.4643 411.9514 417.0856 418.0717 431.3392 434.6055 434.6783 435.4029 435.7787 437.8879 444.2461 445.1033 446.6340 447.2094 450.5247 455.6887 463.7617 1493.4013 1494.1902 1591.3692 7810.2894 7810.5498 8652.4115 1.0000000 0 1 2 3 Si F F H 1.338597 -0.226359 -0.226684 0.114447 0 1 2 3 Si F F H 0.311456 0.377337 0.377345 -0.066139 0 1 2 3 Si F F H 12.6614 9.2264 9.2267 0.8856 14.0000 9.0000 9.0000 1.0000 1.3386 -0.2264 -0.2267 0.1144 3.4685 1.2724 1.2722 0.9835 3.4685 1.2724 1.2722 0.9835 -0.0000 0.0000 0.0000 0.0000 1.2569 1.2567 0.9549 0 1 0 2 0 3 -489.318679758 -0.001399793 -489.320079550529 -0.19333 0.07872 -0.11461 2.41206 -0.98723 1.42483 -0.00831 0.00118 -0.00714 1.42945 3.63338