Orca 5.0.4 RELEASE 1 2 3 4 10s7p1d 8s4p1d 10s7p1d 4s 4s3p1d 4s2p1d 4s3p1d 2s 0 1 2 3 4 5 6 Si F F P H H H 1 2 2 3 4 4 4 97.05606739999999 AuxInfo=1/0/N:2,3,1;4/E:(1,2);/CRV:3.3;1.2/rA:7nSi3FFP2HHH/rB:s1;s1;;s1;s4;s4;/rC:-.7913,.0972,.073;-1.5705,-.6917,1.236;-1.1204,-.6717,-1.2992;1.3899,.1134,.5843;-1.3231,1.4734,-.0264;1.6685,-1.1509,.0155;1.7469,.8304,-.5831; 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 233 RIJ-ON(X) (HFX calculated with O(N)) on functions 233 RIJ-COSX (HFX calculated with COS-X)) on IntName F2H3PSi_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 72 ENuc 228.1352470609 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 1.082e-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 233 RIJ-ON(X) (HFX calculated with O(N)) on functions 233 RIJ-COSX (HFX calculated with COS-X)) on IntName F2H3PSi_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 72 ENuc 228.1504461448 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 1.082e-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 14 9 9 15 1 1 1 97.05606739999999 AuxInfo=1/0/N:2,3,1;4/E:(1,2);/CRV:3.3;1.2/rA:7nSi3FFP2HHH/rB:s1;s1;;s1;s4;s4;/rC:-.7913,.0972,.073;-1.5705,-.6917,1.236;-1.1204,-.6717,-1.2992;1.3899,.1134,.5843;-1.3231,1.4734,-.0264;1.6685,-1.1509,.0155;1.7469,.8304,-.5831; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 97.05606739999999 AuxInfo=1/0/N:2,3,1;4/E:(1,2);/CRV:3.3;1.2/rA:7nSi3FFP2HHH/rB:s1;s1;;s1;s4;s4;/rC:-.7912,.0978,.0729;-1.5691,-.6938,1.2351;-1.1199,-.6691,-1.3008;1.3898,.1153,.5836;-1.3248,1.4736,-.0243;1.6682,-1.1513,.0201;1.7471,.8276,-.5865; 97.05606739999999 AuxInfo=1/0/N:2,3,1;4/E:(1,2);/CRV:3.3;1.2/rA:7nSi3FFP2HHH/rB:s1;s1;;s1;s4;s4;/rC:-.791,.0984,.0729;-1.5674,-.696,1.2342;-1.1193,-.6659,-1.3026;1.3897,.1173,.5828;-1.327,1.4735,-.022;1.6679,-1.1518,.025;1.7474,.8245,-.5902; -831.321501947132 -831.321510071022 -831.321519011182 0 1 2 3 4 5 6 Si F F P H H H 0.523720 -0.248260 -0.248430 -0.102848 -0.033387 0.057484 0.051722 0 1 2 3 4 5 6 Si F F P H H H 12.8907 9.4630 9.4619 15.3529 1.0428 0.8872 0.9016 14.0000 9.0000 9.0000 15.0000 1.0000 1.0000 1.0000 1.1093 -0.4630 -0.4619 -0.3529 -0.0428 0.1128 0.0984 3.7377 0.9592 0.9633 2.8986 0.9717 0.9561 0.9573 3.7377 0.9592 0.9633 2.8986 0.9717 0.9561 0.9573 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9117 0.9137 0.9676 0.9142 0.9369 0.9349 0 1 0 2 0 3 0 4 3 5 3 6 -0.0000000 0 1 2 3 4 5 6 Si F F P H H H 1.109328 -0.463008 -0.461912 -0.352897 -0.042777 0.112843 0.098424 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 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 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 -2115.5063 -1818.8382 -682.9852 -682.9581 -185.6892 -152.4929 -133.7273 -133.7069 -133.6724 -106.0814 -106.0104 -105.9534 -36.0536 -35.5510 -20.1680 -17.3202 -15.3869 -14.9121 -14.5441 -13.7405 -13.3738 -12.8329 -12.3138 -10.5678 -8.8710 0.8669 1.2261 2.2052 2.7208 2.9013 4.4529 6.6090 9.5163 10.7822 12.0863 12.6612 12.7406 13.1906 14.1546 14.2961 15.4403 17.6846 18.4501 18.9589 20.2461 20.7584 20.9621 23.0672 25.7264 29.0189 31.2088 32.6169 33.0096 33.3204 33.6646 33.9564 34.2574 34.8130 35.2783 35.7899 36.8597 37.4165 39.8279 41.5044 43.0146 44.1336 46.6791 48.0320 78.5160 79.7326 891.2024 891.7510 97.05606739999999 AuxInfo=1/0/N:2,3,1;4/E:(1,2);/CRV:3.3;1.2/rA:7nSi3FFP2HHH/rB:s1;s1;;s1;s4;s4;/rC:-.791,.0985,.0729;-1.5671,-.6962,1.2342;-1.1193,-.6651,-1.303;1.3895,.1176,.5826;-1.3277,1.4733,-.0217;1.6679,-1.1519,.0259;1.7476,.8239,-.5908; -831.32943372 228.13524706 -1059.46468078 -1608.15517615 548.69049537 -1660.32823823 828.99880451 2.00281138 24.999901461979 24.999901461979 49.999802923958 -35.993057176544 -2.430016849863 -38.423074026407 -0.002450229 -0.002450290 -0.002450335 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 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 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 -2115.5061 -1818.8379 -682.9813 -682.9594 -185.6897 -152.4925 -133.7278 -133.7074 -133.6728 -106.0809 -106.0103 -105.9528 -36.0499 -35.5492 -20.1712 -17.3186 -15.3855 -14.9093 -14.5415 -13.7393 -13.3740 -12.8316 -12.3170 -10.5690 -8.8720 0.8662 1.2278 2.2101 2.7162 2.9000 4.4527 6.6097 9.5124 10.7808 12.0836 12.6610 12.7286 13.1951 14.1558 14.2974 15.4346 17.6929 18.4513 18.9579 20.2514 20.7607 20.9580 23.0630 25.7262 29.0171 31.2213 32.6258 33.0224 33.3243 33.6573 33.9532 34.2508 34.8135 35.2826 35.7899 36.8599 37.4271 39.7981 41.5104 43.0203 44.1322 46.6795 48.0471 78.5129 79.7081 891.1825 891.7465 0.0000000 0 1 2 3 4 5 6 Si F F P H H H 1.108999 -0.463012 -0.461927 -0.352776 -0.042769 0.112849 0.098636 0 1 2 3 4 5 6 Si F F P H H H 0.523670 -0.248320 -0.248712 -0.102640 -0.033369 0.057516 0.051853 0 1 2 3 4 5 6 Si F F P H H H 12.8910 9.4630 9.4619 15.3528 1.0428 0.8872 0.9014 14.0000 9.0000 9.0000 15.0000 1.0000 1.0000 1.0000 1.1090 -0.4630 -0.4619 -0.3528 -0.0428 0.1128 0.0986 3.7382 0.9592 0.9633 2.8990 0.9718 0.9561 0.9573 3.7382 0.9592 0.9633 2.8990 0.9718 0.9561 0.9573 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9116 0.9136 0.9681 0.9143 0.9368 0.9349 0 1 0 2 0 3 0 4 3 5 3 6 -0.002450323 -831.321520723148 3.25436 -2.90468 0.34968 2.22715 -1.88951 0.33764 -1.01336 0.73304 -0.28032 0.56112 1.42625