Orca 5.0.4 RELEASE 1 2 3 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 2s 0 1 2 3 C F F H 1 2 2 3 50.0075064 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.3/rA:4nC3FFH/rB:s1;s1;s1;/rC:-.0024,.0452,-.0001;1.0828,-.5382,-.0228;-1.0232,-.6448,.0218;-.0572,1.1379,.001; 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 158 RIJ-ON(X) (HFX calculated with O(N)) on functions 158 RIJ-COSX (HFX calculated with COS-X)) on IntName CF2H_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 24 Dim 47 ENuc 74.2992306481 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 2.397e-02 Time for diagonalization 0.000 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 158 RIJ-ON(X) (HFX calculated with O(N)) on functions 158 RIJ-COSX (HFX calculated with COS-X)) on IntName CF2H_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 24 Dim 47 ENuc 74.2970708187 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 2.397e-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 0.001 sec 6 9 9 1 50.0075064 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.3/rA:4nC3FFH/rB:s1;s1;s1;/rC:-.0024,.0452,-.0001;1.0828,-.5382,-.0228;-1.0232,-.6448,.0218;-.0572,1.1379,.001; 1 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -237.525357999005 0 1 2 3 C F F H 0.515721 0.134798 0.134781 0.214700 0 1 2 3 C F F H 5.2991 9.0311 9.0312 0.6386 6.0000 9.0000 9.0000 1.0000 0.7009 -0.0311 -0.0312 0.3614 3.5718 1.4549 1.4549 0.8440 3.5718 1.4549 1.4549 0.8440 0.0000 0.0000 0.0000 0.0000 1.3750 1.3750 0.8218 0 1 0 2 0 3 1.0000000 0 1 2 3 C F F H 0.700934 -0.031122 -0.031164 0.361352 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 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 -694.5859 -694.5843 -300.6196 -49.8544 -47.9064 -30.8781 -28.1953 -28.0507 -26.6409 -23.9517 -23.6455 -22.9301 -10.2655 -3.7239 -1.6844 -0.7164 4.0732 5.2725 6.5340 9.0463 15.6687 19.4477 21.2288 21.4505 22.7713 23.0372 24.3280 24.9269 25.9885 26.5621 27.1232 28.5698 30.2076 32.6015 37.8416 42.2593 44.2891 49.3271 49.4057 56.0717 56.6467 64.1723 70.2680 71.1677 370.1763 878.8848 881.6479 50.0075064 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.3/rA:4nC3FFH/rB:s1;s1;s1;/rC:-.0025,.0448,-.0001;1.083,-.5379,-.0228;-1.0235,-.6447,.0218;-.057,1.1378,.001; -237.53714578 74.29923065 -311.83637643 -467.98487626 156.14849983 -473.73917720 236.20203142 2.00565243 11.999922156724 11.999922156724 23.999844313448 -14.171368131258 -1.109029323445 -15.280397454703 -0.000579574 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 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 -694.5876 -694.5853 -300.6195 -49.8550 -47.9099 -30.8780 -28.1948 -28.0529 -26.6421 -23.9536 -23.6486 -22.9268 -10.2643 -3.7238 -1.6772 -0.7227 4.0732 5.2713 6.5376 9.0464 15.6690 19.4504 21.2312 21.4506 22.7707 23.0349 24.3265 24.9244 25.9837 26.5627 27.1253 28.5598 30.2145 32.6080 37.8281 42.2599 44.2799 49.3234 49.4063 56.0829 56.6547 64.1811 70.2699 71.1611 370.1859 878.8821 881.6513 1.0000000 0 1 2 3 C F F H 0.700897 -0.031088 -0.031067 0.361259 0 1 2 3 C F F H 0.515588 0.134850 0.134898 0.214665 0 1 2 3 C F F H 5.2991 9.0311 9.0311 0.6387 6.0000 9.0000 9.0000 1.0000 0.7009 -0.0311 -0.0311 0.3613 3.5720 1.4550 1.4550 0.8440 3.5720 1.4550 1.4550 0.8440 -0.0000 0.0000 0.0000 -0.0000 1.3751 1.3751 0.8218 0 1 0 2 0 3 -0.000579573 -237.525357937076 -0.08995 0.03313 -0.05681 1.79042 -0.66521 1.12521 0.00154 -0.00073 0.00081 1.12664 2.86370