Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 10s7p1d 4s 4s2p1d 4s2p1d 4s3p1d 2s 0 1 2 3 4 5 6 C F F P H H H 1 2 2 3 4 4 4 80.9812674 AuxInfo=1/0/N:1,2,3,4/E:(2,3)/rA:7nCFFPHHH/rB:s1;s1;s1;s1;s4;s4;/rC:-.6906,-.112,-.0875;-1.3486,.7454,-.9075;-.9115,.2916,1.1874;1.117,-.0957,-.568;-1.1228,-1.1093,-.2088;1.4051,1.1441,.0467;1.5516,-.8641,.5374; 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 231 RIJ-ON(X) (HFX calculated with O(N)) on functions 231 RIJ-COSX (HFX calculated with COS-X)) on IntName CF2H3P_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 42 Dim 69 ENuc 172.4410175572 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 8.276e-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 0.001 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 231 RIJ-ON(X) (HFX calculated with O(N)) on functions 231 RIJ-COSX (HFX calculated with COS-X)) on IntName CF2H3P_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 42 Dim 69 ENuc 172.4424621587 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 8.269e-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 0.001 sec Total time needed 0.002 sec 6 9 9 15 1 1 1 80.9812674 AuxInfo=1/0/N:1,2,3,4/E:(2,3)/rA:7nCFFPHHH/rB:s1;s1;s1;s1;s4;s4;/rC:-.6906,-.112,-.0875;-1.3486,.7454,-.9075;-.9115,.2916,1.1874;1.117,-.0957,-.568;-1.1228,-1.1093,-.2088;1.4051,1.1441,.0467;1.5516,-.8641,.5374; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -580.051873437695 0 1 2 3 4 5 6 C F F P H H H 0.123004 -0.194591 -0.194034 0.075955 0.104355 0.047032 0.038279 0 1 2 3 4 5 6 C F F P H H H 5.6598 9.3275 9.3229 15.0660 0.8228 0.8948 0.9062 6.0000 9.0000 9.0000 15.0000 1.0000 1.0000 1.0000 0.3402 -0.3275 -0.3229 -0.0660 0.1772 0.1052 0.0938 3.7803 1.0400 1.0443 2.9192 0.9044 0.9626 0.9616 3.7803 1.0400 1.0443 2.9192 0.9044 0.9626 0.9616 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9624 0.9682 0.9560 0.8853 0.9509 0.9468 0 1 0 2 0 3 0 4 3 5 3 6 0.0000000 0 1 2 3 4 5 6 C F F P H H H 0.340233 -0.327478 -0.322870 -0.066001 0.177159 0.105197 0.093760 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 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 -2115.5753 -683.2677 -683.2426 -288.8486 -185.7598 -133.7926 -133.7890 -133.7328 -37.6492 -35.9859 -22.1986 -19.3484 -17.1530 -16.8249 -15.5471 -13.7123 -13.0351 -12.9863 -12.1788 -10.5345 -8.8428 1.2703 1.5867 3.9753 4.6132 4.8785 6.1424 10.0367 12.5739 13.2861 13.6458 14.0469 15.3148 15.5726 17.5513 18.0900 20.1264 20.3636 21.9841 24.6045 26.6585 28.9491 30.3508 31.9923 32.1658 33.1276 33.5461 33.7561 34.2901 34.4904 34.9628 35.2161 36.0811 37.1143 37.5319 46.4474 48.8411 51.4550 52.1442 58.5892 59.2539 62.3133 63.6193 66.8694 79.9003 82.4068 378.5773 888.6121 894.8609 80.9812674 AuxInfo=1/0/N:1,2,3,4/E:(2,3)/rA:7nCFFPHHH/rB:s1;s1;s1;s1;s4;s4;/rC:-.6905,-.1121,-.0873;-1.3483,.7456,-.9076;-.9116,.2914,1.1876;1.1171,-.0958,-.5679;-1.123,-1.1092,-.2088;1.4048,1.1437,.0465;1.5516,-.8636,.5374; -580.06851038 172.44101756 -752.50952794 -1146.71379088 394.20426294 -1158.34600064 578.27749026 2.00309716 20.999930745187 20.999930745187 41.999861490373 -27.440261587114 -1.992669845141 -29.432931432255 -0.002156450 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 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 -2115.5736 -683.2666 -683.2432 -288.8483 -185.7589 -133.7916 -133.7880 -133.7318 -37.6475 -35.9849 -22.1993 -19.3497 -17.1521 -16.8240 -15.5469 -13.7119 -13.0349 -12.9860 -12.1804 -10.5350 -8.8437 1.2709 1.5884 3.9767 4.6128 4.8801 6.1419 10.0366 12.5727 13.2858 13.6448 14.0455 15.3145 15.5715 17.5508 18.0890 20.1272 20.3639 21.9864 24.6061 26.6580 28.9508 30.3579 31.9949 32.1662 33.1287 33.5475 33.7600 34.2904 34.4924 34.9639 35.2179 36.0816 37.1131 37.5306 46.4451 48.8431 51.4534 52.1425 58.5905 59.2485 62.3106 63.6192 66.8668 79.8990 82.4058 378.5746 888.6099 894.8600 0.0000000 0 1 2 3 4 5 6 C F F P H H H 0.340237 -0.327631 -0.322843 -0.066030 0.177194 0.105250 0.093822 0 1 2 3 4 5 6 C F F P H H H 0.123075 -0.194761 -0.194003 0.075987 0.104370 0.047046 0.038287 0 1 2 3 4 5 6 C F F P H H H 5.6598 9.3276 9.3228 15.0660 0.8228 0.8948 0.9062 6.0000 9.0000 9.0000 15.0000 1.0000 1.0000 1.0000 0.3402 -0.3276 -0.3228 -0.0660 0.1772 0.1052 0.0938 3.7802 1.0398 1.0444 2.9192 0.9044 0.9626 0.9616 3.7802 1.0398 1.0444 2.9192 0.9044 0.9626 0.9616 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9622 0.9682 0.9560 0.8853 0.9508 0.9468 0 1 0 2 0 3 0 4 3 5 3 6 -0.002156522 -580.051873769324 2.82776 -2.50731 0.32045 -1.66476 1.22053 -0.44423 0.61032 -0.44563 0.16469 0.57197 1.45383