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 S F C H H H H H H 1 2 3 1 4 4 4 4 4 4 75.0848032 AuxInfo=1/0/N:1,4,3,2/E:(1,2)/CRV:4.3/rA:10nCS3FCHHHHHH/rB:s1;s2;s2;s1;s1;s1;s4;s4;s4;/rC:-1.3849,-.2422,.0388;-.0784,.8861,-.4008;-.0096,1.7616,.9176;1.388,-.1102,-.2226;-2.3067,.3322,.1266;-1.4908,-.9502,-.7851;-1.1554,-.7625,.9669;1.3972,-.6293,.7343;2.2555,.5402,-.3285;1.3851,-.826,-1.0473; 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 C2FH6S_hess_orca HFTyp RHF Charge 1 Mult 1 NEL 42 Dim 75 ENuc 191.5594602120 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 8.469e-03 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.000 sec Total time needed 0.001 sec 6 16 9 6 1 1 1 1 1 1 75.0848032 AuxInfo=1/0/N:1,4,3,2/E:(1,2)/CRV:4.3/rA:10nCS3FCHHHHHH/rB:s1;s2;s2;s1;s1;s1;s4;s4;s4;/rC:-1.3849,-.2422,.0388;-.0784,.8861,-.4008;-.0096,1.7616,.9176;1.388,-.1102,-.2226;-2.3067,.3322,.1266;-1.4908,-.9502,-.7851;-1.1554,-.7625,.9669;1.3972,-.6293,.7343;2.2555,.5402,-.3285;1.3851,-.826,-1.0473; 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 0.00 177.96 217.75 279.43 312.81 356.26 688.33 737.64 920.03 975.66 1012.37 1059.59 1103.69 1414.00 1435.64 1467.36 1480.13 1485.07 1503.26 3119.97 3122.20 3227.99 3231.33 3255.82 3256.80 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 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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 -0.002805 0.009258 0.026394 -0.001900 -0.000836 0.000395 0.006038 0.000462 -0.000916 -0.005882 -0.008523 -0.025197 -0.078865 -0.058952 -0.346576 0.257711 -0.260891 0.225123 -0.145375 0.315683 0.234736 -0.159166 -0.336307 -0.202946 -0.012680 0.065863 0.359575 0.188541 0.283716 -0.279475 -0.014082 0.005256 0.024893 0.000558 -0.023054 -0.003444 -0.003120 0.020979 -0.032076 0.017232 0.008627 0.023112 0.081526 0.103730 0.410009 -0.317633 0.257818 -0.153407 0.140051 -0.282828 -0.176297 -0.145048 -0.289954 -0.138853 -0.006809 0.106933 0.411218 0.251426 0.276747 -0.210604 0.167163 -0.138799 -0.035283 0.001925 0.080882 0.028912 -0.014459 0.125986 -0.003924 -0.153251 -0.160366 -0.012274 0.041883 -0.365320 0.088301 0.296631 -0.040419 -0.139410 0.316875 -0.243151 -0.130771 -0.303077 -0.290181 -0.081286 0.016413 -0.377110 0.081279 -0.323225 -0.066045 -0.097060 0.060786 0.148408 0.127473 0.133551 0.000611 -0.007345 -0.319551 -0.014579 0.026802 0.071095 -0.132298 -0.145537 0.179677 0.326428 0.229841 -0.205262 0.064341 0.243870 0.121083 0.240004 0.165447 0.164390 -0.227275 -0.199520 0.160110 -0.275238 -0.282571 -0.216465 -0.064874 -0.213362 -0.124262 -0.040776 -0.116953 0.015577 -0.093978 0.161759 -0.004748 0.202052 -0.037488 0.101886 -0.021530 -0.130989 -0.101244 0.028247 -0.317507 0.042773 0.101999 -0.267070 -0.434823 -0.206962 -0.135374 0.417096 -0.150183 -0.205628 0.022013 0.055422 -0.321650 -0.085151 0.094797 -0.236673 -0.283027 -0.209719 0.053321 -0.019740 0.157250 -0.075623 0.003510 0.049104 0.062640 0.317557 -0.192254 -0.002615 -0.290426 -0.242452 0.176274 -0.241356 -0.279309 0.114492 -0.047473 -0.074624 0.070441 0.076442 -0.070024 0.065628 0.343835 -0.207849 0.126736 0.309206 -0.262861 0.066872 0.242444 0.245380 -0.041786 -0.223920 -0.015503 0.021277 -0.007292 0.000269 0.001990 0.251195 -0.213211 -0.006787 0.083982 0.007217 -0.123280 0.405610 0.331752 -0.151106 0.163389 0.059334 -0.129543 0.180324 -0.032991 0.094361 0.088321 0.019826 0.108611 0.455665 -0.280423 0.065498 -0.052076 0.019261 0.083050 0.005340 0.168023 0.185585 -0.019008 -0.283196 -0.389023 0.068118 0.019308 0.074942 -0.216832 -0.223044 -0.045958 0.309019 0.223735 -0.135430 -0.142611 -0.238204 -0.036178 0.181708 -0.235623 -0.061705 0.207350 -0.191908 -0.097985 -0.341397 0.198857 -0.075957 -0.065856 0.059606 -0.003607 0.033903 0.001164 -0.003216 -0.009158 0.000086 0.001261 -0.059639 -0.065284 0.014614 -0.310735 -0.372971 0.178934 0.272285 -0.019355 0.018069 0.360170 0.034093 -0.124147 0.372904 0.007879 0.051045 -0.376002 0.346423 -0.107833 0.271030 0.032945 -0.068687 -0.013106 0.004874 0.104909 0.035065 0.002244 -0.001061 -0.023120 -0.002045 -0.000048 -0.033028 -0.007643 -0.104366 -0.084315 -0.066531 -0.195280 0.294826 0.291214 -0.189291 -0.309149 -0.343397 -0.014688 -0.345577 0.326193 0.077260 -0.044177 0.062157 0.219291 0.358613 -0.269466 0.130882 -0.015378 0.033348 0.105694 -0.005761 -0.019720 -0.080580 0.003686 0.008549 0.053540 0.030222 0.034331 0.097011 -0.165307 -0.163078 -0.188377 0.358445 0.319181 -0.199232 -0.191075 -0.327155 -0.055099 0.201074 -0.297296 -0.086479 0.125913 -0.143652 -0.213409 -0.392177 0.271640 -0.118972 -0.069287 0.082399 -0.033846 0.003609 -0.048365 0.017522 0.000022 0.006888 0.003486 0.054368 0.087509 -0.044822 -0.294043 -0.317325 0.203341 0.227953 -0.080396 0.066520 0.407229 0.103705 -0.140423 -0.429875 0.057791 -0.057026 0.358092 -0.290224 0.134020 -0.206778 -0.089676 0.107954 0.056380 0.052886 -0.012354 0.008308 0.000159 -0.000887 0.000275 -0.000053 0.000024 0.064628 -0.049828 0.001328 -0.188125 -0.335452 0.015311 -0.316049 -0.177017 0.225463 -0.295406 -0.223599 -0.071261 -0.305366 0.212073 0.137688 -0.221335 0.326957 0.020316 -0.385031 0.156548 -0.168381 -0.055629 -0.057476 0.011162 -0.000017 -0.004617 0.001110 -0.000041 -0.002209 -0.002460 0.057747 -0.051235 -0.000034 0.191080 0.329339 0.011060 0.330727 0.199049 -0.250867 0.283556 0.257397 0.097108 -0.259623 0.238797 0.154090 -0.196929 0.289167 0.049899 -0.372741 0.170117 -0.182832 0.027106 -0.026718 -0.002965 0.006093 0.000390 -0.000828 -0.001351 -0.000177 0.000066 0.027921 0.028358 -0.003460 -0.123847 -0.264567 0.077406 -0.170081 0.301861 -0.256006 -0.110754 0.358915 0.243954 -0.131869 -0.379509 -0.219343 -0.173223 0.274687 -0.039911 -0.114225 -0.320002 0.295577 -0.001311 -0.000981 0.040469 0.000439 0.000108 -0.000168 0.001480 0.000041 -0.000133 -0.007538 0.002293 -0.039699 -0.072486 -0.031864 -0.495774 -0.301590 0.083922 -0.005278 0.361704 -0.054396 -0.091976 0.360367 0.058446 -0.000125 0.015439 0.056949 0.501975 -0.299841 -0.132901 0.089853 -0.028017 0.019470 0.002312 -0.000747 0.007639 -0.001591 -0.000045 -0.000432 -0.001226 0.026322 0.019820 -0.000445 0.168501 0.316091 -0.016562 0.249212 -0.303510 0.242434 0.067201 -0.357773 -0.227408 -0.105585 -0.352332 -0.196807 -0.190314 0.287267 -0.019008 -0.144217 -0.292730 0.268810 0.006259 0.004205 -0.037591 -0.001065 -0.001110 -0.010631 0.000356 -0.001438 0.002641 -0.014392 0.001973 -0.035357 0.052056 -0.002165 0.495206 0.287663 -0.068631 -0.000868 -0.390385 0.050395 0.097046 0.395422 0.093821 0.020479 0.052469 0.000251 0.494355 -0.273159 -0.084905 0.051351 -0.011891 -0.013042 -0.000605 -0.000352 0.000132 0.000077 0.000259 -0.000061 -0.000074 -0.030323 0.028947 0.006700 0.167470 -0.107440 -0.017295 0.023641 0.168801 0.196760 -0.046467 0.093334 -0.172206 -0.003295 -0.227395 0.431599 0.373165 0.288465 -0.042788 -0.005196 -0.408324 -0.469740 0.029904 0.029230 -0.001740 0.000126 0.000318 0.000078 -0.000095 -0.000154 -0.000085 -0.013480 0.011127 0.001613 -0.416286 0.267948 0.041365 -0.053435 -0.385423 -0.448639 0.112395 -0.234510 0.427410 -0.000261 -0.099405 0.186305 0.161933 0.125697 -0.019313 -0.002240 -0.162385 -0.186518 -0.010025 0.016368 0.023086 0.000397 -0.000153 -0.000100 -0.000488 0.000302 0.000252 -0.036283 -0.049747 -0.063814 0.170995 -0.104184 -0.012490 -0.023779 -0.147448 -0.171130 -0.026160 0.053620 -0.089735 -0.005600 -0.176632 0.307078 0.434665 0.325347 -0.064039 -0.001769 0.446207 0.514067 0.029400 -0.051247 -0.066945 -0.000158 -0.000312 -0.000119 0.000237 0.000677 0.000416 -0.012177 -0.017948 -0.021714 -0.481387 0.299191 0.035255 0.071111 0.452402 0.527085 0.066000 -0.141048 0.231725 -0.001198 -0.055637 0.095480 0.140628 0.107647 -0.020932 0.000188 0.159094 0.183785 -0.055744 0.047629 -0.061103 -0.000371 -0.000302 0.000053 0.000157 0.000167 0.000039 -0.006343 -0.009005 0.010804 0.489692 -0.308897 -0.054496 0.006469 0.112448 0.115146 0.168863 -0.365878 0.661858 0.001490 0.057576 -0.108822 0.083708 0.060664 -0.008080 -0.001589 -0.009681 -0.008675 -0.009581 0.007940 -0.009930 0.000269 -0.000363 0.000014 -0.000095 0.000168 0.000049 0.040912 0.054712 -0.066840 0.078577 -0.052331 -0.007794 0.001738 0.020513 0.020641 0.025943 -0.060294 0.108432 0.001967 -0.352730 0.661485 -0.495605 -0.376060 0.053821 0.007286 0.082733 0.076793 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 177.96 217.75 279.43 312.81 356.26 688.33 737.64 920.03 975.66 1012.37 1059.59 1103.69 1414.00 1435.64 1467.36 1480.13 1485.07 1503.26 3119.97 3122.20 3227.99 3231.33 3255.82 3256.80 0.000052 0.000050 0.000237 0.001826 0.000895 0.000013 0.000075 0.003874 0.000429 0.000272 0.001640 0.000858 0.000378 0.001076 0.000866 0.000200 0.000626 0.002355 0.000421 0.000183 0.000221 0.000560 0.000288 0.000368 0.006984 0.000657 -0.001518 -0.000235 0.004071 0.005796 0.002073 -0.015244 -0.000682 0.042572 0.001432 -0.003385 0.000850 -0.029115 0.006843 -0.000153 -0.003448 0.000935 -0.008622 -0.000189 0.000432 0.001122 0.047465 0.040248 0.020609 0.000955 -0.001964 0.016412 0.001402 -0.000592 -0.001745 -0.016517 -0.036935 0.002105 -0.028608 0.005913 -0.019329 0.000309 0.002012 0.000057 0.032621 0.003414 -0.029177 -0.001324 0.003647 -0.013960 -0.001246 0.001789 0.002670 -0.024735 0.002612 0.004481 0.010683 0.047125 0.019927 -0.004031 -0.002775 -0.007855 -0.011014 -0.000594 0.010122 0.007986 0.007426 -0.004245 0.016236 0.016693 0.013183 -0.007131 0.007951 -0.007236 -0.012219 0.012890 75.0848032 AuxInfo=1/0/N:1,4,3,2/E:(1,2)/CRV:4.3/rA:10nCS3FCHHHHHH/rB:s1;s2;s2;s1;s1;s1;s4;s4;s4;/rC:-1.3849,-.2422,.0388;-.0784,.8861,-.4008;-.0096,1.7616,.9176;1.388,-.1102,-.2226;-2.3067,.3322,.1266;-1.4908,-.9502,-.7851;-1.1554,-.7625,.9669;1.3972,-.6293,.7343;2.2555,.5402,-.3285;1.3851,-.826,-1.0473; -576.74133072 191.55946021 -768.30079094 -1164.44438043 396.14358950 -1151.67314448 574.93181376 2.00314736 21.000096582034 21.000096582034 42.000193164067 -26.468349126991 -1.962598313003 -28.430947439993 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 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 -2448.4402 -690.2065 -290.9968 -290.9845 -234.1516 -176.8266 -176.6535 -176.5168 -43.4342 -32.0540 -28.3990 -25.8869 -22.2713 -21.7200 -21.6831 -19.8625 -19.4407 -19.2223 -18.8229 -18.0543 -16.4112 -6.5805 -4.3681 -3.0782 -1.6630 -1.1611 -0.2844 -0.1929 0.3520 0.8657 5.8434 6.3008 6.4018 7.6336 7.6679 8.4384 10.8316 12.3015 12.3478 12.7338 13.7250 13.7832 15.9149 19.9486 20.9924 21.2608 21.5539 22.3546 22.8134 22.8736 24.4298 27.3166 27.4934 28.2198 29.1168 29.2344 29.4281 31.3735 36.0474 36.7758 40.4175 41.1820 43.0160 44.0493 46.5907 52.5462 54.9981 55.3879 56.0474 56.5657 56.8423 71.2782 365.5738 367.8915 883.6483 1.0000000 0 1 2 3 4 5 6 7 8 9 C S F C H H H H H H -0.802304 0.926205 -0.352785 -0.803296 0.354992 0.326587 0.333937 0.335015 0.355330 0.326320 0 1 2 3 4 5 6 7 8 9 C S F C H H H H H H -0.452874 1.043793 -0.286006 -0.453178 0.197170 0.191046 0.185541 0.186088 0.196991 0.191429 0 1 2 3 4 5 6 7 8 9 C S F C H H H H H H 6.8023 15.0738 9.3528 6.8033 0.6450 0.6734 0.6661 0.6650 0.6447 0.6737 6.0000 16.0000 9.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.8023 0.9262 -0.3528 -0.8033 0.3550 0.3266 0.3339 0.3350 0.3553 0.3263 3.5529 2.9135 0.9869 3.5519 0.8498 0.8610 0.8591 0.8586 0.8497 0.8609 3.5529 2.9135 0.9869 3.5519 0.8498 0.8610 0.8591 0.8586 0.8497 0.8609 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9793 0.8475 0.8449 0.8522 0.8984 0.9793 0.8515 0.8478 0.8443 0 1 0 4 0 5 0 6 1 2 1 3 3 7 3 8 3 9 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