Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.5474,-1.1764,1.1008;-1.5852,-1.0557,2.0294;.3347,-.0814,1.277;.163,-2.3626,1.3277;-1.04,-1.1237,-.2725;-1.4056,-1.9712,-.5338;1.5442,-2.7336,-.5524;-1.643,2.3954,1.3296;2.9803,.8369,-.4521;.1014,2.5901,.3272;-.2842,2.5483,-.5766;3.3461,-.6119,.5979;3.123,-1.3232,-.0331;.2147,1.6694,.5929;2.5822,-.5849,1.1814;-2.4801,2.0117,1.6368;-2.2305,1.1672,2.025;2.2221,-2.4755,-1.1837;1.7899,-1.7982,-1.7377;2.5997,1.4736,-1.0899;2.0416,2.0661,-.5718;-3.0527,.8688,-.9025;-2.4849,.1072,-.7109;-3.0625,1.346,-.0537;-1.0266,2.2399,-2.1549;-1.841,1.7977,-1.8326;-.4913,1.5319,-2.5327;.8216,-.2539,-2.2863;1.4604,.3901,-1.9062;.1815,-.4417,-1.5815; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1078.8918571367 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.947e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.034 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.5474,-1.1764,1.1008;-1.5852,-1.0557,2.0294;.3347,-.0814,1.277;.163,-2.3626,1.3277;-1.04,-1.1237,-.2725;-1.4056,-1.9712,-.5338;1.5442,-2.7336,-.5524;-1.643,2.3954,1.3296;2.9803,.8369,-.4521;.1014,2.5901,.3272;-.2842,2.5483,-.5766;3.3461,-.6119,.5979;3.123,-1.3232,-.0331;.2147,1.6694,.5929;2.5822,-.5849,1.1814;-2.4801,2.0117,1.6368;-2.2305,1.1672,2.025;2.2221,-2.4755,-1.1837;1.7899,-1.7982,-1.7377;2.5997,1.4736,-1.0899;2.0416,2.0661,-.5718;-3.0527,.8688,-.9025;-2.4849,.1072,-.7109;-3.0625,1.346,-.0537;-1.0266,2.2399,-2.1549;-1.841,1.7977,-1.8326;-.4913,1.5319,-2.5327;.8216,-.2539,-2.2863;1.4604,.3901,-1.9062;.1815,-.4417,-1.5815; -1010.05212944 1078.89185714 -2088.94398658 -3566.01992167 1477.07593509 -2014.06526812 1004.01313867 2.00601485 61.000246426597 61.000246426597 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57.8945 58.1086 58.7109 59.8034 60.2142 65.6806 68.8013 69.2556 69.7516 70.0490 70.5624 70.7749 71.4985 71.7449 72.2242 73.3229 74.0343 74.8923 75.8729 75.9914 76.0686 76.7826 77.0543 77.3235 77.7711 78.3326 78.7193 87.5370 91.4860 91.8781 92.2948 273.6948 690.2696 692.0576 695.1560 695.6695 695.7446 696.3500 698.0751 698.9322 699.1514 893.3092 894.8428 902.5046 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.708491 -0.393594 -0.418881 -0.406458 -0.748159 0.428602 0.429438 0.430566 0.440464 -0.905467 0.439435 -0.878867 0.439050 0.431750 0.431564 -0.872438 0.438136 -0.874702 0.435772 -0.886972 0.420247 -0.897909 0.436744 0.434201 -0.889489 0.441056 0.418541 -0.912101 0.439973 0.441009 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.2915 9.3936 9.4189 9.4065 8.7482 0.5714 0.5706 0.5694 0.5595 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AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.5473,-1.1766,1.101;-1.5852,-1.056,2.0294;.3342,-.0811,1.2772;.1637,-2.3623,1.328;-1.0396,-1.1236,-.2724;-1.4054,-1.971,-.5337;1.5441,-2.7334,-.5522;-1.6441,2.3955,1.3293;2.98,.8361,-.4513;.0982,2.5905,.3283;-.2806,2.5477,-.5783;3.3464,-.6128,.5984;3.1227,-1.3236,-.0331;.2154,1.6701,.5933;2.582,-.5847,1.1811;-2.4806,2.0113,1.6372;-2.2302,1.167,2.0254;2.2221,-2.4761,-1.1837;1.7902,-1.7994,-1.7384;2.6015,1.473,-1.0901;2.0425,2.0659,-.5735;-3.0525,.8684,-.9024;-2.4852,.1067,-.7098;-3.0628,1.3463,-.0539;-1.0275,2.2407,-2.1547;-1.8414,1.7971,-1.8333;-.4909,1.5337,-2.5326;.8238,-.2553,-2.2856;1.457,.3945,-1.9061;.1811,-.4423,-1.5828; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1078.8331812842 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.947e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.036 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1078.8720830407 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.947e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.046 sec Total time needed 0.057 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.5471,-1.1765,1.1013;-1.5851,-1.0567,2.0296;.3341,-.0808,1.2777;.1642,-2.3621,1.3282;-1.0395,-1.1237,-.2721;-1.4053,-1.9711,-.5334;1.5437,-2.7334,-.5529;-1.6433,2.3957,1.3297;2.9801,.8365,-.452;.0993,2.5906,.3277;-.2826,2.548,-.5777;3.3456,-.6124,.5979;3.1226,-1.3238,-.0332;.2149,1.6701,.5932;2.5816,-.5854,1.1812;-2.4803,2.0116,1.6365;-2.2305,1.1675,2.0254;2.2216,-2.4756,-1.1843;1.7898,-1.7981,-1.7382;2.6001,1.4736,-1.0898;2.0423,2.0663,-.5718;-3.0524,.8683,-.9026;-2.4844,.107,-.7105;-3.0629,1.3458,-.0539;-1.0269,2.2401,-2.1551;-1.8408,1.7971,-1.8329;-.491,1.5326,-2.533;.8216,-.2536,-2.2863;1.4607,.3902,-1.9064;.1816,-.4413,-1.5814; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1078.8774806063 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.947e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.030 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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57.8927 58.1117 58.7106 59.8043 60.2164 65.6819 68.8026 69.2574 69.7550 70.0535 70.5616 70.7771 71.4975 71.7424 72.2256 73.3187 74.0359 74.8947 75.8712 75.9906 76.0698 76.7825 77.0566 77.3242 77.7719 78.3305 78.7207 87.5379 91.4863 91.8774 92.2963 273.6965 690.2687 692.0561 695.1617 695.6688 695.7402 696.3471 698.0744 698.9299 699.1549 893.3105 894.8449 902.5065 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.708485 -0.393590 -0.418895 -0.406476 -0.748129 0.428579 0.429430 0.430668 0.440492 -0.905485 0.439441 -0.878850 0.439044 0.431722 0.431593 -0.872543 0.438080 -0.874712 0.435793 -0.886849 0.420150 -0.897941 0.436759 0.434237 -0.889463 0.441106 0.418487 -0.912094 0.439940 0.441023 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.2915 9.3936 9.4189 9.4065 8.7481 0.5714 0.5706 0.5693 0.5595 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AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.5471,-1.1765,1.1013;-1.5851,-1.0567,2.0296;.3341,-.0808,1.2777;.1642,-2.3621,1.3282;-1.0395,-1.1237,-.2721;-1.4053,-1.9711,-.5334;1.5437,-2.7334,-.5529;-1.6433,2.3957,1.3297;2.9801,.8365,-.452;.0993,2.5906,.3277;-.2826,2.548,-.5777;3.3456,-.6124,.5979;3.1226,-1.3238,-.0332;.2149,1.6701,.5932;2.5816,-.5854,1.1812;-2.4803,2.0116,1.6365;-2.2305,1.1675,2.0254;2.2216,-2.4756,-1.1843;1.7898,-1.7981,-1.7382;2.6001,1.4736,-1.0898;2.0423,2.0663,-.5718;-3.0524,.8683,-.9026;-2.4844,.107,-.7105;-3.0629,1.3458,-.0539;-1.0269,2.2401,-2.1551;-1.8408,1.7971,-1.8329;-.491,1.5326,-2.533;.8216,-.2536,-2.2863;1.4607,.3902,-1.9064;.1816,-.4413,-1.5814; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1078.8774806063 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.947e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.040 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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