Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 10s7p1d 8s4p1d 4s 4s2p1d 4s3p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 C Si F C H H H H H H 1 2 3 1 4 4 4 4 4 4 71.1053032 AuxInfo=1/0/N:1,4,3,2/E:(1,2)/CRV:4.3/rA:10nCSi3FCHHHHHH/rB:s1;s2;s2;s1;s1;s1;s4;s4;s4;/rC:1.6091,-.3458,-.1497;.0464,.4024,.4022;.1916,1.5074,1.5113;-1.6494,.0324,-.1425;1.4756,-.9631,-1.0388;2.0202,-.9799,.6451;2.3635,.4198,-.3514;-1.653,-.7642,-.9287;-2.136,.9687,-.557;-2.2795,-.2957,.7335; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 264 RIJ-ON(X) (HFX calculated with O(N)) on functions 264 RIJ-COSX (HFX calculated with COS-X)) on IntName P_1_3_F_1_hess_orca HFTyp RHF Charge 1 Mult 1 NEL 40 Dim 75 ENuc 168.8895152829 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) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolG 5.000e-05 TolX 5.000e-05 TolErr 1.000e-06 Smallest eigenvalue 1.783e-02 Time for diagonalization 0.039 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.040 sec 6 14 9 6 1 1 1 1 1 1 71.1053032 AuxInfo=1/0/N:1,4,3,2/E:(1,2)/CRV:4.3/rA:10nCSi3FCHHHHHH/rB:s1;s2;s2;s1;s1;s1;s4;s4;s4;/rC:1.6091,-.3458,-.1497;.0464,.4024,.4022;.1916,1.5074,1.5113;-1.6494,.0324,-.1425;1.4756,-.9631,-1.0388;2.0202,-.9799,.6451;2.3635,.4198,-.3514;-1.653,-.7642,-.9287;-2.136,.9687,-.557;-2.2795,-.2957,.7335; 1 1 Freq RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 0.00 0.00 0.00 0.00 0.00 0.00 82.24 236.21 285.13 293.84 507.15 647.25 750.36 817.52 879.35 933.42 950.89 1072.52 1368.05 1422.73 1460.37 1463.23 1492.51 1495.83 2792.44 2863.55 2955.14 3088.45 3170.27 3217.74 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.003430 0.006176 0.002251 -0.003609 -0.007665 0.001508 0.002807 -0.025185 0.018522 -0.003367 0.031217 -0.025806 -0.074881 -0.415605 0.308534 0.332465 0.479186 0.205347 -0.200247 0.070379 -0.537940 -0.007186 0.037476 -0.032052 0.011144 0.040595 -0.020852 -0.014391 0.030637 -0.033451 -0.133475 -0.125939 -0.141989 0.044980 0.072114 0.083485 -0.069612 0.091111 0.082175 0.147277 -0.098920 -0.089228 -0.519691 -0.117123 -0.095125 -0.056562 -0.208303 -0.249627 -0.018772 -0.304603 -0.379252 0.323456 -0.107181 -0.082830 0.090419 -0.155804 -0.150683 0.075390 -0.154142 -0.162310 0.033519 0.067880 -0.089293 -0.004420 -0.194474 0.183013 -0.030766 0.105157 -0.112829 0.010236 0.122314 -0.070306 -0.022638 0.288312 -0.236755 0.374529 -0.051089 -0.371824 -0.204886 0.317053 -0.062522 -0.029545 0.184045 -0.131681 0.261717 0.260678 -0.063270 -0.197549 0.171435 -0.205016 0.132557 -0.117864 -0.070006 0.145509 -0.019915 -0.070146 -0.336971 -0.015778 -0.013462 0.037325 0.171088 0.204099 -0.011580 -0.142164 -0.035920 0.093327 -0.139668 -0.067631 0.206620 -0.219265 -0.168468 -0.292338 0.179716 0.205551 0.095304 0.255859 0.323603 0.181050 0.283587 0.353260 0.001719 0.026400 -0.025390 -0.000044 0.002436 -0.002488 -0.002257 -0.025985 0.026045 0.001095 -0.002643 0.001034 0.002309 0.037680 -0.033324 -0.001999 0.013642 -0.032899 0.003581 0.027471 -0.011839 -0.045552 -0.382398 0.386729 0.215364 -0.121167 -0.530241 -0.163462 0.563576 0.090227 -0.296211 0.134862 0.074268 -0.005530 -0.044057 -0.032964 -0.016382 -0.097018 -0.101799 0.323314 0.059974 0.098444 -0.153747 0.074688 0.102927 -0.356482 0.206700 0.167417 -0.290076 0.151490 0.171861 0.249100 0.088956 0.077654 0.372470 0.110875 0.150263 0.318617 0.101780 0.109018 -0.016430 -0.088434 0.085147 -0.007749 0.023821 -0.023670 -0.000364 -0.011059 0.004124 0.024442 0.034839 -0.023952 -0.040610 0.260652 -0.156716 0.542092 -0.134380 -0.270360 -0.420720 0.310472 0.004118 0.025672 -0.111075 0.124236 -0.267770 -0.130522 -0.014586 0.288639 -0.011812 0.165935 0.035781 -0.119560 -0.126115 -0.081430 0.010385 0.003288 -0.009190 0.031784 0.029004 0.085540 0.038160 0.055395 0.731959 -0.223713 -0.146311 -0.001777 0.200035 0.158251 -0.139285 0.169007 0.263954 0.371954 0.032828 0.053562 0.051112 -0.034519 -0.062558 -0.017482 -0.062090 -0.062481 -0.201473 -0.015872 -0.041133 0.181561 -0.033538 -0.005652 -0.016720 0.053726 0.049681 -0.138319 -0.024181 -0.062072 0.411424 -0.075102 -0.073048 -0.190767 0.322341 0.231808 -0.410608 0.314033 0.375043 -0.212989 -0.064640 -0.025613 -0.222194 -0.066207 -0.045265 -0.069764 -0.031276 -0.012024 0.017737 0.043514 -0.047352 -0.016320 -0.036344 0.037669 0.001788 0.005765 -0.004320 0.018803 0.088716 -0.090868 0.016776 -0.131760 0.075459 -0.241644 0.047244 0.101610 0.221689 -0.148612 0.014924 -0.028798 -0.213622 0.216951 -0.538212 -0.195513 -0.011046 0.555817 -0.029346 0.280933 -0.004870 0.018365 0.013850 0.045569 0.022789 0.030291 -0.018762 -0.074524 -0.075311 -0.075021 0.091893 0.074268 -0.090360 0.022748 0.023549 -0.021807 -0.028549 -0.015162 0.026452 -0.028069 -0.041478 0.685499 0.016102 0.121836 -0.295538 -0.221386 -0.335032 -0.268372 -0.305028 -0.228307 0.003605 -0.064863 -0.064741 0.021253 0.198966 0.199118 -0.028780 -0.219012 -0.220583 -0.006113 -0.089094 -0.086808 0.383258 -0.100177 -0.087053 0.084389 0.142468 0.066116 -0.032365 0.045050 0.170081 -0.622136 -0.035830 -0.113013 0.076049 0.120565 0.254344 0.090942 0.246397 0.124672 0.117940 -0.054127 -0.030202 -0.003178 0.004322 0.005243 0.000132 -0.004005 -0.004166 0.012338 0.000279 -0.000315 -0.482703 0.120668 -0.052964 -0.500619 0.040382 0.349085 -0.393993 0.445719 0.008313 -0.035227 -0.002162 0.002068 -0.031282 -0.015891 0.009938 -0.022452 0.007985 -0.020374 0.003025 -0.005891 -0.002952 0.003891 0.004297 0.004674 -0.001210 -0.003629 -0.003919 -0.127612 -0.020636 -0.032783 -0.033492 0.024300 -0.017627 -0.024353 0.026370 0.036820 -0.022734 0.022952 0.007610 0.473554 -0.050158 -0.001899 0.531245 0.314467 -0.025677 0.474711 -0.073171 0.370216 0.011136 0.046792 0.026946 0.006168 0.004291 0.003153 -0.001551 -0.000960 0.000116 -0.005009 -0.014147 -0.006921 0.333962 -0.322142 0.219633 -0.317406 -0.544787 -0.278217 -0.267914 0.212206 -0.324791 0.082265 0.035152 -0.054166 -0.043329 -0.001411 0.059208 -0.003221 0.130507 0.049666 -0.012789 -0.023828 0.052241 0.002145 -0.004370 0.004310 0.000001 0.001664 -0.000792 0.001604 0.004658 -0.015497 0.334596 0.470001 -0.348601 -0.212783 0.086935 0.226447 -0.012844 -0.188329 -0.597528 0.027673 -0.104488 0.096886 -0.018702 0.056882 0.127209 -0.044470 -0.002164 -0.047398 0.002381 0.007714 0.000028 -0.001340 0.007886 -0.001779 0.000087 -0.001451 0.001250 0.006735 0.055216 -0.009722 0.036092 -0.099552 0.067627 -0.027259 -0.103479 -0.071769 -0.052738 0.058786 -0.000180 -0.315640 -0.372612 0.418565 0.281230 0.180265 -0.016364 0.005367 -0.605626 -0.256358 -0.001226 -0.002334 0.009186 -0.003161 0.000382 0.007145 0.000650 0.000753 -0.000763 0.002852 0.011310 0.056296 0.101671 0.062803 -0.053463 -0.073489 -0.022723 0.027180 -0.026504 -0.016421 -0.139999 -0.347275 0.335301 -0.280984 0.139983 -0.229736 -0.644198 0.262094 -0.261025 0.126498 0.000113 0.000150 -0.000171 -0.000127 0.000301 0.000026 0.000034 0.000058 0.000058 -0.048758 0.033442 -0.016167 -0.000404 -0.001018 -0.001760 -0.000080 -0.001764 0.002565 0.002035 0.002010 -0.001244 -0.007115 0.188282 0.175731 0.378981 -0.724007 0.326650 0.209117 0.126734 -0.309083 0.000038 0.000232 -0.000311 0.000026 0.000251 -0.000331 -0.000033 -0.000024 -0.000049 0.025355 0.059154 -0.056245 0.000594 0.000559 0.001490 -0.003226 0.002521 -0.001975 0.001697 -0.000648 -0.000446 0.002535 -0.121206 -0.140012 0.201043 -0.345519 0.147475 -0.505301 -0.249877 0.677531 0.000152 -0.000117 -0.000186 -0.000349 0.000271 0.000265 -0.000266 -0.000182 -0.000185 -0.015304 0.058515 0.066505 0.000628 0.002246 0.003135 0.000231 -0.000285 -0.000364 -0.001120 -0.001165 -0.000230 -0.011743 -0.677722 -0.667622 0.060130 -0.110321 0.064600 0.147153 0.087286 -0.193658 0.047037 -0.026194 0.008837 -0.000035 0.000031 0.000181 -0.000049 0.000078 0.000091 -0.000496 -0.000239 -0.000009 0.058955 0.228387 0.340499 -0.279354 0.439828 -0.551007 -0.336056 -0.357420 0.098157 0.000159 0.002707 0.002737 0.001507 -0.001616 0.000573 0.002103 0.000758 -0.002909 -0.019988 -0.057322 0.064804 0.000094 -0.000253 0.000150 0.000057 -0.000043 0.000001 -0.000027 -0.000432 0.000616 -0.035711 -0.165869 -0.213220 -0.244883 0.352549 -0.440545 0.514666 0.508679 -0.126007 -0.000225 -0.001221 -0.001408 0.001051 0.001485 -0.000275 -0.000081 0.000400 -0.002250 -0.038676 -0.058577 -0.060653 -0.000315 -0.000146 -0.000158 -0.000154 0.000230 0.000108 0.000127 -0.000360 -0.000075 0.102622 0.491316 0.711124 0.054577 -0.107879 0.109482 0.313760 0.315373 -0.096221 -0.000074 0.001917 0.001786 0.000094 0.000872 -0.000035 0.000023 0.000416 -0.000142 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 82.24 236.21 285.13 293.84 507.15 647.25 750.36 817.52 879.35 933.42 950.89 1072.52 1368.05 1422.73 1460.37 1463.23 1492.51 1495.83 2792.44 2863.55 2955.14 3088.45 3170.27 3217.74 0.000602 0.000769 0.003854 0.006231 0.000168 0.000049 0.000959 0.000295 0.007154 0.003957 0.001591 0.010501 0.002784 0.002376 0.000438 0.000418 0.000828 0.000914 0.000855 0.000575 0.000289 0.000756 0.000459 0.000315 0.003691 0.022669 -0.008608 0.025753 0.005324 0.008795 0.006268 -0.045445 0.041831 0.077776 -0.006092 -0.012030 0.000211 0.009126 -0.009196 0.001902 0.001254 0.006605 -0.001152 0.023659 -0.019951 -0.010441 0.009735 0.009528 0.083827 -0.006308 0.009355 -0.011754 -0.043275 0.044118 0.039501 -0.004652 0.003054 0.005919 0.072404 0.072277 -0.046128 0.023002 0.011270 0.045239 0.010864 0.014525 -0.011438 -0.013702 -0.010906 -0.003484 0.010990 -0.016873 0.001986 -0.028476 0.003637 0.005787 -0.004765 -0.029295 0.027334 -0.007163 0.007528 -0.011821 -0.015511 0.013966 0.003851 -0.010578 -0.012729 -0.025166 0.011066 0.000432 0.005595 0.014617 -0.014619 0.010164 0.010285 0.010283 71.1053032 AuxInfo=1/0/N:1,4,3,2/E:(1,2)/CRV:4.3/rA:10nCSi3FCHHHHHH/rB:s1;s2;s2;s1;s1;s1;s4;s4;s4;/rC:1.6091,-.3458,-.1497;.0464,.4024,.4022;.1916,1.5074,1.5113;-1.6494,.0324,-.1425;1.4756,-.9631,-1.0388;2.0202,-.9799,.6451;2.3635,.4198,-.3514;-1.653,-.7642,-.9287;-2.136,.9687,-.557;-2.2795,-.2957,.7335; -468.21972523 168.88951528 -637.10924051 -972.44633039 335.33708987 -934.40306527 466.18334004 2.00436821 19.999957436319 19.999957436319 39.999914872638 -23.845895997377 -1.833976198435 -25.679872195812 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 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 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 -1825.0959 -689.3218 -290.1439 -289.8565 -158.8408 -112.5037 -112.3238 -112.1871 -42.1525 -27.9645 -27.1770 -22.5808 -20.3838 -20.3067 -19.4160 -18.5527 -18.4665 -18.2711 -18.2137 -16.6032 -7.2939 -4.9391 -3.3990 -1.2410 -0.9409 -0.5163 -0.2646 -0.0629 0.9000 2.7205 3.0665 6.0009 6.4131 6.6113 6.9847 8.0116 8.4429 9.3610 10.6840 11.2019 11.5303 11.9302 13.0090 18.2573 18.3499 21.2918 21.7640 22.0141 22.4167 23.3088 23.9771 26.4159 27.9735 28.2487 28.5626 28.8944 30.0390 32.6485 35.4583 36.0101 38.4487 42.0724 44.9000 46.0713 46.7776 53.6043 54.7393 55.5412 56.8132 57.2314 58.6269 74.7037 366.7154 367.3373 886.5499 1.0000000 0 1 2 3 4 5 6 7 8 9 C Si F C H H H H H H -1.009970 1.405911 -0.390108 -0.998814 0.324011 0.337624 0.340227 0.319586 0.335161 0.336371 0 1 2 3 4 5 6 7 8 9 C Si F C H H H H H H -0.558665 1.017520 -0.157889 -0.560233 0.198531 0.213789 0.211461 0.201195 0.217518 0.216772 0 1 2 3 4 5 6 7 8 9 C Si F C H H H H H H 7.0100 12.5941 9.3901 6.9988 0.6760 0.6624 0.6598 0.6804 0.6648 0.6636 6.0000 14.0000 9.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -1.0100 1.4059 -0.3901 -0.9988 0.3240 0.3376 0.3402 0.3196 0.3352 0.3364 3.6455 3.2832 1.0904 3.6450 0.8659 0.8607 0.8596 0.8708 0.8651 0.8644 3.6455 3.2832 1.0904 3.6450 0.8659 0.8607 0.8596 0.8708 0.8651 0.8644 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0498 0.8590 0.8423 0.8467 1.0568 1.0482 0.8599 0.8444 0.8447 0 1 0 4 0 5 0 6 1 2 1 3 3 7 3 8 3 9 -0.003421629 -468.214317168370 -0.63243 0.49839 -0.13404 -5.01432 4.16919 -0.84513 -4.93453 4.10013 -0.83440 1.19518 3.03790 298.15 1.00 77.15 -468.21431717 0.07801856 0.00287968 0.00141627 0.00141627 -468.13058639 0.00571222 0.07801856 0.08373078 -468.13058639 0.00094421 -468.12964218 0.00000000 0.00480160 0.01206460 0.01850391 0.03537011 -468.12964218 -0.03537011 -468.16501229 0.04930488