Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 10s7p1d 8s4p1d 4s 4s2p1d 4s3p1d 4s2p1d 2s 0 1 2 3 4 5 6 F S F C H H H 1 2 1 3 4 4 4 82.0725064 AuxInfo=1/0/N:4,1,3,2/E:(2,3)/CRV:4.3/rA:7nFS3FCHHH/rB:s1;s2;s2;s4;s4;s4;/rC:1.4224,1.2877,.1638;.9026,.0588,-.6406;1.5958,-1.1013,.1361;-.7325,-.048,.0044;-1.1911,-.9558,-.3945;-1.2837,.821,-.365;-.7132,-.0624,1.0957; 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 CF2H3S_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 42 Dim 69 ENuc 197.0079444081 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 1.170e-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 231 RIJ-ON(X) (HFX calculated with O(N)) on functions 231 RIJ-COSX (HFX calculated with COS-X)) on IntName CF2H3S_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 42 Dim 69 ENuc 196.9804487156 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 1.171e-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 9 16 9 6 1 1 1 82.0725064 AuxInfo=1/0/N:4,1,3,2/E:(2,3)/CRV:4.3/rA:7nFS3FCHHH/rB:s1;s2;s2;s4;s4;s4;/rC:1.4224,1.2877,.1638;.9026,.0588,-.6406;1.5958,-1.1013,.1361;-.7325,-.048,.0044;-1.1911,-.9558,-.3945;-1.2837,.821,-.365;-.7132,-.0624,1.0957; 1 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -636.509867008907 0 1 2 3 4 5 6 F S F C H H H -0.239290 1.321778 -0.238751 -0.467689 0.206441 0.207146 0.210366 0 1 2 3 4 5 6 F S F C H H H 9.3194 14.5888 9.3187 6.8530 0.6460 0.6459 0.6282 9.0000 16.0000 9.0000 6.0000 1.0000 1.0000 1.0000 -0.3194 1.4112 -0.3187 -0.8530 0.3540 0.3541 0.3718 1.0625 3.0056 1.0638 3.5503 0.8465 0.8462 0.8392 1.0625 3.0056 1.0638 3.5503 0.8465 0.8462 0.8392 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9732 0.9745 1.0124 0.8282 0.8269 0.8259 0 1 1 2 1 3 3 4 3 5 3 6 1.0000000 0 1 2 3 4 5 6 F S F C H H H -0.319423 1.411154 -0.318668 -0.852967 0.353991 0.354080 0.371832 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 -2451.4283 -691.6639 -691.6548 -291.7289 -236.8257 -179.4974 -179.3917 -179.1499 -45.7649 -44.3440 -32.1758 -27.9049 -24.9044 -23.9047 -23.4771 -21.9824 -21.3742 -21.2480 -19.8807 -19.8090 -17.8343 -7.5447 -6.8213 -3.6799 -1.5939 -0.9849 -0.6802 4.3046 6.0597 6.4887 6.6096 8.4246 8.9994 10.3258 11.4004 12.0890 13.1615 18.0893 18.4457 21.0165 21.2258 21.5836 24.7060 25.3522 26.3552 26.4165 27.1991 27.3248 27.6383 28.2387 28.4388 28.4944 30.6142 34.4575 35.7086 36.5194 37.2255 38.0095 40.8129 43.2491 46.9010 53.3003 55.1185 55.2870 69.9738 70.9051 366.0673 879.7054 885.2906 82.0725064 AuxInfo=1/0/N:4,1,3,2/E:(2,3)/CRV:4.3/rA:7nFS3FCHHH/rB:s1;s2;s2;s4;s4;s4;/rC:1.4228,1.2877,.1643;.9026,.0589,-.6404;1.5967,-1.1014,.1353;-.7329,-.0481,.0046;-1.1916,-.956,-.3942;-1.2838,.8209,-.3656;-.7137,-.0619,1.096; -636.52189608 197.00794441 -833.52984049 -1259.99752862 426.46768813 -1270.89685968 634.37496360 2.00338433 21.000001862492 21.000001862492 42.000003724985 -28.628093712386 -2.018317131095 -30.646410843481 -0.002164746 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 -2451.4281 -691.6634 -691.6543 -291.7313 -236.8253 -179.4970 -179.3913 -179.1496 -45.7621 -44.3418 -32.1750 -27.9044 -24.9026 -23.9026 -23.4759 -21.9804 -21.3737 -21.2468 -19.8811 -19.8107 -17.8326 -7.5460 -6.8203 -3.6866 -1.5956 -0.9870 -0.6803 4.3026 6.0598 6.4878 6.6079 8.4272 8.9996 10.3279 11.4011 12.0879 13.1616 18.0868 18.4424 21.0123 21.2261 21.5846 24.7062 25.3512 26.3563 26.4172 27.1987 27.3235 27.6369 28.2393 28.4432 28.4937 30.6096 34.4528 35.7075 36.5129 37.2236 37.9985 40.8115 43.2505 46.8964 53.2961 55.1153 55.2812 69.9700 70.8981 366.0609 879.7018 885.2819 1.0000000 0 1 2 3 4 5 6 F S F C H H H -0.319421 1.411003 -0.318644 -0.852878 0.354066 0.354050 0.371824 0 1 2 3 4 5 6 F S F C H H H -0.239328 1.321691 -0.238767 -0.467600 0.206487 0.207159 0.210357 0 1 2 3 4 5 6 F S F C H H H 9.3194 14.5890 9.3186 6.8529 0.6459 0.6460 0.6282 9.0000 16.0000 9.0000 6.0000 1.0000 1.0000 1.0000 -0.3194 1.4110 -0.3186 -0.8529 0.3541 0.3540 0.3718 1.0624 3.0054 1.0638 3.5501 0.8465 0.8462 0.8392 1.0624 3.0054 1.0638 3.5501 0.8465 0.8462 0.8392 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9731 0.9745 1.0123 0.8282 0.8269 0.8259 0 1 1 2 1 3 3 4 3 5 3 6 -0.002164525 -636.509866018547 -6.62979 5.26909 -1.36070 -0.41005 0.32565 -0.08440 0.21460 -0.61891 -0.40432 1.42201 3.61445