Orca 5.0.4 RELEASE 1 2 3 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 2s 0 1 2 3 4 C F F F H 1 2 2 2 3 69.0059096 AuxInfo=1/0/N:1,2,3,4/E:(2,3,4)/rA:5nCFFFH/rB:s1;s1;s1;s1;/rC:.0017,.003,.0609;-.2318,1.2105,-.4484;-.9658,-.8198,-.3363;1.1567,-.4446,-.4255;.0392,.0509,1.1493; 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 207 RIJ-ON(X) (HFX calculated with O(N)) on functions 207 RIJ-COSX (HFX calculated with COS-X)) on IntName CF3H_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 34 Dim 62 ENuc 134.0294778797 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 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 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 1.730e-02 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 0.001 sec Total time needed 0.002 sec 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 207 RIJ-ON(X) (HFX calculated with O(N)) on functions 207 RIJ-COSX (HFX calculated with COS-X)) on IntName CF3H_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 34 Dim 62 ENuc 134.0240081880 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 1 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 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 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 1.731e-02 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 0.001 sec Total time needed 0.002 sec 6 9 9 9 1 69.0059096 AuxInfo=1/0/N:1,2,3,4/E:(2,3,4)/rA:5nCFFFH/rB:s1;s1;s1;s1;/rC:.0017,.003,.0609;-.2318,1.2105,-.4484;-.9658,-.8198,-.3363;1.1567,-.4446,-.4255;.0392,.0509,1.1493; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -337.583640143555 0 1 2 3 4 C F F F H 0.320924 -0.137546 -0.137223 -0.137372 0.091217 0 1 2 3 4 C F F F H 5.2495 9.2959 9.2955 9.2957 0.8634 6.0000 9.0000 9.0000 9.0000 1.0000 0.7505 -0.2959 -0.2955 -0.2957 0.1366 4.0266 1.1038 1.1039 1.1036 0.9353 4.0266 1.1038 1.1039 1.1036 0.9353 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0397 1.0399 1.0397 0.9072 0 1 0 2 0 3 0 4 -0.0000000 0 1 2 3 4 C F F F H 0.750457 -0.295868 -0.295546 -0.295691 0.136648 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 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 -683.9345 -683.9315 -683.9279 -291.0828 -39.4539 -36.9037 -36.8937 -21.9055 -18.7007 -18.2323 -18.2247 -14.8632 -14.8542 -13.8133 -13.8053 -13.2099 -12.4941 4.9409 5.4055 5.4301 7.2733 12.3977 12.7052 12.7057 17.5532 23.4812 25.9672 25.9733 29.4821 30.9222 30.9529 31.6191 32.0709 32.0816 32.3485 32.3589 33.7043 34.2107 34.2238 35.8230 36.1189 37.4072 37.4597 45.1532 45.2050 47.6018 51.1208 51.1510 51.2031 56.1239 60.3435 60.3608 66.4099 66.4282 67.8915 80.2927 80.3759 82.0343 383.1136 888.0357 888.0842 897.1048 69.0059096 AuxInfo=1/0/N:1,2,3,4/E:(2,3,4)/rA:5nCFFFH/rB:s1;s1;s1;s1;/rC:.0017,.0029,.061;-.2318,1.2105,-.4483;-.9657,-.8199,-.3364;1.1567,-.4447,-.4257;.0391,.0511,1.1495; -337.60869593 134.02947788 -471.63817381 -735.77178216 264.13360835 -673.37481182 335.76611589 2.00548769 16.999959391874 16.999959391874 33.999918783747 -20.028252343089 -1.589651411406 -21.617903754494 -0.000881110 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 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 -683.9345 -683.9319 -683.9270 -291.0836 -39.4527 -36.9033 -36.8921 -21.9053 -18.7000 -18.2316 -18.2235 -14.8630 -14.8535 -13.8130 -13.8043 -13.2096 -12.4949 4.9393 5.4021 5.4285 7.2729 12.3980 12.7039 12.7055 17.5537 23.4785 25.9670 25.9731 29.4813 30.9220 30.9542 31.6192 32.0708 32.0825 32.3485 32.3594 33.7045 34.2107 34.2244 35.8216 36.1188 37.4063 37.4610 45.1525 45.2060 47.5966 51.1177 51.1493 51.2036 56.1249 60.3368 60.3578 66.4056 66.4245 67.8915 80.2906 80.3778 82.0316 383.1066 888.0334 888.0833 897.1035 -0.0000000 0 1 2 3 4 C F F F H 0.750460 -0.295906 -0.295513 -0.295783 0.136742 0 1 2 3 4 C F F F H 0.321043 -0.137602 -0.137205 -0.137493 0.091257 0 1 2 3 4 C F F F H 5.2495 9.2959 9.2955 9.2958 0.8633 6.0000 9.0000 9.0000 9.0000 1.0000 0.7505 -0.2959 -0.2955 -0.2958 0.1367 4.0264 1.1037 1.1039 1.1034 0.9353 4.0264 1.1037 1.1039 1.1034 0.9353 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0396 1.0399 1.0396 0.9072 0 1 0 2 0 3 0 4 -0.000881104 -337.583639922172 0.05573 -0.03623 0.01950 0.07328 -0.04588 0.02740 1.64484 -1.04006 0.60478 0.60572 1.53961