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:-.5635,-1.7621,-.3692;-1.0991,-2.1389,-1.6182;-1.482,-.8718,.2491;-.4093,-2.8957,.4283;.7016,-1.0564,-.5391;1.4501,-1.6628,-.4981;-1.5601,-.6918,-2.9499;1.5875,2.6287,-.5937;.0965,.9859,-2.8193;-.6905,3.2183,1.541;.2055,3.2748,1.1561;2.7551,-2.4472,1.213;2.6866,-1.5466,1.558;-1.234,2.9074,.8001;1.8946,-2.833,1.3948;1.8185,2.9177,.2959;2.02,2.0915,.7729;-1.6929,.1573,-3.3897;-2.1373,.6951,-2.7251;.6801,1.2402,-2.0883;.8126,.4037,-1.6032;1.8808,.3849,1.5746;1.3987,-.0163,.8302;1.1709,.5483,2.2327;-1.7664,1.793,-.7355;-.8798,1.7747,-1.1392;-1.8254,.9288,-.3079;-.4272,.9024,2.953;-.9675,.3002,2.4342;-.5715,1.7868,2.5423; 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 1064.3609629680 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 2.019e-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 0.037 sec Total time needed 0.048 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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58.5147 59.0488 60.6156 65.6962 68.4168 69.2753 69.3270 69.8252 70.0524 70.8415 71.0684 71.4922 72.1540 72.4453 73.3413 74.7006 75.8319 76.1401 76.2876 76.5625 76.9907 77.3780 77.6049 77.9770 78.4688 87.5553 91.1044 92.0170 92.3304 273.9123 690.5503 692.6954 692.9886 694.1976 695.7950 696.5597 697.8740 698.2373 698.9422 893.2716 894.3485 902.0202 -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 0.717822 -0.403956 -0.419463 -0.397512 -0.770234 0.443320 0.447035 0.429809 0.432914 -0.900628 0.436631 -0.868548 0.427533 0.429761 0.420251 -0.886152 0.439196 -0.872925 0.417327 -0.902664 0.456748 -0.913626 0.439021 0.443652 -0.893697 0.425137 0.442163 -0.882866 0.418876 0.445075 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 4.2822 9.4040 9.4195 9.3975 8.7702 0.5567 0.5530 0.5702 0.5671 8.9006 0.5634 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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 1064.3273545690 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 2.018e-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 0.019 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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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:-.5721,-1.7644,-.3695;-1.1051,-2.1392,-1.6192;-1.4903,-.8749,.2509;-.4164,-2.8992,.4259;.6932,-1.0545,-.5401;1.4449,-1.6594,-.5074;-1.5507,-.6911,-2.9455;1.5867,2.6291,-.5942;.0998,.9892,-2.819;-.6901,3.2157,1.5406;.2061,3.2722,1.1556;2.7568,-2.4411,1.2087;2.6841,-1.5366,1.545;-1.2319,2.9037,.7987;1.9063,-2.8365,1.4162;1.8193,2.9168,.2953;2.0193,2.0893,.7712;-1.6846,.1569,-3.3874;-2.1339,.6918,-2.7237;.6834,1.2419,-2.087;.8093,.4043,-1.6007;1.8789,.3882,1.5698;1.3955,-.016,.8279;1.1696,.5496,2.2291;-1.7622,1.7937,-.7339;-.876,1.7751,-1.1391;-1.8202,.9289,-.3063;-.4272,.9007,2.9559;-.9688,.2988,2.4381;-.571,1.7842,2.5435; 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 1064.4134204184 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 2.019e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.038 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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0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8994 0.8389 0.9503 0.8528 0.7315 0.1179 0.1171 0.7354 0.7657 0.1007 0.7281 0.6979 0.7263 0.1674 0.1366 0.7434 0.7925 0.1059 0.7006 0.1281 0.7694 0.6865 0.1368 0.6937 0.6788 0.1537 0.7021 0.7292 0.7896 0.6633 0 1 0 2 0 3 0 4 4 5 4 20 4 22 6 17 7 15 8 17 8 19 9 10 9 13 9 29 10 15 11 12 11 14 13 24 15 16 16 21 17 18 19 20 19 25 21 22 21 23 23 27 24 25 24 26 27 28 27 29 -0.013356837 -1009.954265373482 7.56223 -7.94083 -0.37860 18.10007 -18.59857 -0.49850 2.60594 -3.03829 -0.43234 0.76077 1.93371 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:-.5747,-1.7645,-.3696;-1.108,-2.1397,-1.6191;-1.4924,-.8739,.2496;-.4208,-2.8984,.4268;.6912,-1.0559,-.5391;1.4412,-1.6618,-.506;-1.5496,-.6922,-2.9457;1.5879,2.6295,-.595;.1006,.9893,-2.8177;-.6896,3.2145,1.5413;.2065,3.2723,1.1566;2.762,-2.4376,1.2111;2.687,-1.5341,1.5486;-1.2314,2.9032,.7989;1.9092,-2.8317,1.4084;1.8189,2.9168,.2951;2.019,2.0891,.7707;-1.6825,.156,-3.3877;-2.131,.692,-2.7244;.6838,1.2411,-2.0852;.8095,.4032,-1.5998;1.8776,.3866,1.5671;1.3914,-.015,.8255;1.1705,.5484,2.2288;-1.7609,1.7943,-.7325;-.8754,1.7751,-1.1393;-1.8202,.9288,-.3069;-.4259,.8998,2.9553;-.9694,.2981,2.4394;-.5718,1.7838,2.5446; 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 1064.5196320510 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 2.018e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.038 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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5.3345 6.5595 6.8925 7.2406 8.2212 8.5339 8.7462 9.2527 9.6187 9.8502 10.1392 10.8772 11.0430 11.2384 11.5684 11.6332 11.7637 12.0566 12.3988 12.7136 14.2269 15.6295 16.4838 17.5148 18.2000 25.1008 25.7796 26.1524 26.6384 26.8703 27.0982 27.1489 27.6325 27.7852 28.4114 28.8261 29.1245 29.2361 29.3290 29.6702 29.7835 29.8326 30.0004 30.2597 30.6358 30.7794 31.0219 31.3584 31.5767 32.0913 32.4163 32.6878 33.2516 33.4142 33.5701 33.8923 34.2662 34.3361 34.7715 34.8743 35.3140 35.5425 35.7231 36.0129 36.1023 36.4436 36.7450 37.3183 37.6920 37.9523 38.3779 38.6183 39.6377 39.7320 40.2870 40.4890 40.8326 41.2561 41.4351 41.7386 42.4656 43.3569 43.4311 43.7179 45.1864 45.9629 48.3668 49.2975 49.3291 49.7700 50.7930 50.9029 51.0856 51.2685 51.4033 51.5056 51.5483 51.6707 51.7082 51.7517 51.7973 51.8895 52.0421 52.0623 52.1247 52.1511 52.2174 52.2758 52.4310 52.5259 52.6281 52.7243 53.0583 53.3873 53.5139 53.5917 53.8157 54.1899 54.8541 55.4755 55.9551 56.5482 56.9204 57.1390 57.4491 57.9552 58.5098 59.0428 60.6127 65.6154 68.4354 69.2800 69.3521 69.8538 70.0873 70.8608 71.0806 71.5116 72.1780 72.4365 73.3530 74.6862 75.8258 76.1364 76.2932 76.5887 77.0064 77.3829 77.5964 77.9847 78.4666 87.5128 91.1414 92.0193 92.3220 273.9017 690.5503 692.6847 693.0182 694.2280 695.8165 696.5667 697.9113 698.2443 698.9578 893.2670 894.3615 902.0366 -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 0.718680 -0.403436 -0.419523 -0.396770 -0.771241 0.443326 0.447375 0.429765 0.432980 -0.901171 0.436422 -0.868586 0.427750 0.430028 0.419597 -0.886661 0.439429 -0.872978 0.417125 -0.902655 0.456363 -0.913529 0.439407 0.443831 -0.893964 0.425043 0.442204 -0.882798 0.418833 0.445152 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 4.2813 9.4034 9.4195 9.3968 8.7712 0.5567 0.5526 0.5702 0.5670 8.9012 0.5636 8.8686 0.5723 0.5700 0.5804 8.8867 0.5606 8.8730 0.5829 8.9027 0.5436 8.9135 0.5606 0.5562 8.8940 0.5750 0.5578 8.8828 0.5812 0.5548 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7187 -0.4034 -0.4195 -0.3968 -0.7712 0.4433 0.4474 0.4298 0.4330 -0.9012 0.4364 -0.8686 0.4277 0.4300 0.4196 -0.8867 0.4394 -0.8730 0.4171 -0.9027 0.4564 -0.9135 0.4394 0.4438 -0.8940 0.4250 0.4422 -0.8828 0.4188 0.4452 3.6332 1.0074 0.9878 1.0079 1.8744 0.8048 0.8114 0.8180 0.8293 1.6398 0.8345 1.6247 0.8319 0.8326 0.8160 1.6439 0.8294 1.6446 0.8319 1.6527 0.8111 1.6499 0.8252 0.8312 1.6496 0.8467 0.8189 1.6468 0.8169 0.8314 3.6332 1.0074 0.9878 1.0079 1.8744 0.8048 0.8114 0.8180 0.8293 1.6398 0.8345 1.6247 0.8319 0.8326 0.8160 1.6439 0.8294 1.6446 0.8319 1.6527 0.8111 1.6499 0.8252 0.8312 1.6496 0.8467 0.8189 1.6468 0.8169 0.8314 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8993 0.8391 0.9508 0.8528 0.7318 0.1176 0.1169 0.7353 0.7657 0.1007 0.7281 0.6980 0.7261 0.1673 0.1365 0.7431 0.7926 0.1060 0.7006 0.1281 0.7695 0.6866 0.1369 0.6937 0.6789 0.1535 0.7020 0.7289 0.7897 0.6632 0 1 0 2 0 3 0 4 4 5 4 20 4 22 6 17 7 15 8 17 8 19 9 10 9 13 9 29 10 15 11 12 11 14 13 24 15 16 16 21 17 18 19 20 19 25 21 22 21 23 23 27 24 25 24 26 27 28 27 29 -0.013359555 -1009.954264504522 7.58238 -7.96665 -0.38428 18.10111 -18.59519 -0.49408 2.60130 -3.04062 -0.43933 0.76472 1.94376 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:-.5792,-1.7647,-.3695;-1.1116,-2.1407,-1.6193;-1.4969,-.8732,.248;-.4259,-2.8978,.4274;.6872,-1.0568,-.5384;1.4364,-1.6632,-.5061;-1.5471,-.6933,-2.9459;1.5885,2.6312,-.5954;.102,.9886,-2.8164;-.6894,3.2133,1.542;.2068,3.2714,1.1574;2.7663,-2.4328,1.2102;2.69,-1.5281,1.5441;-1.2308,2.9011,.7997;1.9141,-2.8275,1.4096;1.8194,2.917,.2952;2.0194,2.0884,.7691;-1.6788,.1552,-3.388;-2.1278,.6916,-2.7253;.6852,1.2406,-2.0839;.8097,.4031,-1.5978;1.8752,.387,1.565;1.3895,-.0175,.8244;1.1685,.5453,2.228;-1.759,1.7949,-.7319;-.8734,1.7749,-1.1385;-1.8199,.9292,-.3072;-.426,.8993,2.9571;-.9693,.2974,2.4412;-.5704,1.783,2.545; 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 1064.5551672303 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 2.016e-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 0.014 sec Total time needed 0.024 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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58.5096 59.0493 60.6117 65.6108 68.4429 69.2836 69.3564 69.8597 70.0957 70.8680 71.0813 71.5240 72.1878 72.4345 73.3595 74.6897 75.8306 76.1320 76.2993 76.5994 77.0181 77.3933 77.6051 77.9877 78.4735 87.5157 91.1462 92.0198 92.3231 273.9073 690.5508 692.6824 693.0207 694.2388 695.8220 696.5699 697.9213 698.2520 698.9698 893.2678 894.3631 902.0403 -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 0.718484 -0.403549 -0.419447 -0.396442 -0.771077 0.443179 0.447520 0.429700 0.433009 -0.901232 0.436408 -0.868546 0.427791 0.430108 0.419349 -0.886702 0.439597 -0.872974 0.417117 -0.902608 0.456243 -0.913658 0.439472 0.443815 -0.894073 0.425022 0.442270 -0.882722 0.418772 0.445174 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 4.2815 9.4035 9.4194 9.3964 8.7711 0.5568 0.5525 0.5703 0.5670 8.9012 0.5636 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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 1064.6802873965 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 2.015e-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 0.014 sec Total time needed 0.026 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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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:-.592,-1.7661,-.3684;-1.1221,-2.1442,-1.6189;-1.5099,-.872,.2449;-.4409,-2.8976,.4302;.6756,-1.0593,-.5362;1.4244,-1.6669,-.5079;-1.539,-.6958,-2.9464;1.5906,2.6338,-.5959;.1076,.9878,-2.8143;-.6876,3.208,1.5449;.2085,3.2696,1.1607;2.776,-2.4188,1.2021;2.6991,-1.5118,1.5307;-1.2277,2.8968,.801;1.9297,-2.8173,1.4186;1.8218,2.9174,.2954;2.0187,2.087,.7674;-1.6673,.153,-3.3888;-2.1203,.6893,-2.729;.6897,1.2395,-2.0806;.8101,.4019,-1.5936;1.87,.3848,1.5585;1.3804,-.02,.8205;1.1669,.5438,2.2251;-1.7544,1.7974,-.7307;-.8688,1.7756,-1.1373;-1.8189,.9304,-.3088;-.4242,.8963,2.9599;-.9719,.2944,2.4486;-.5714,1.7799,2.548; 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 1064.6401484097 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 2.015e-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 0.014 sec Total time needed 0.025 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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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:-.5916,-1.766,-.368;-1.1218,-2.1446,-1.6185;-1.5096,-.8715,.2448;-.4414,-2.8974,.4314;.6759,-1.0596,-.5359;1.4247,-1.6672,-.5062;-1.5391,-.6959,-2.9466;1.5907,2.6341,-.5954;.1075,.9876,-2.8146;-.6883,3.2084,1.5451;.2082,3.2688,1.1618;2.7756,-2.4184,1.1995;2.6986,-1.5124,1.5308;-1.2279,2.8963,.8012;1.9305,-2.8178,1.4177;1.822,2.9176,.2959;2.019,2.0871,.7677;-1.6681,.1524,-3.3897;-2.1203,.6892,-2.7298;.6902,1.2392,-2.0814;.8097,.4018,-1.5937;1.87,.3849,1.5595;1.3804,-.0187,.8207;1.1665,.5434,2.2258;-1.7551,1.7977,-.732;-.8692,1.7759,-1.138;-1.8192,.9311,-.3092;-.4251,.8962,2.961;-.9718,.2951,2.4477;-.5684,1.7799,2.548; 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 1064.5433765522 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 2.016e-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 0.012 sec Total time needed 0.072 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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58.5008 59.0631 60.6105 65.6120 68.4497 69.2802 69.3757 69.8675 70.1114 70.8712 71.0775 71.5373 72.1904 72.4212 73.3635 74.7052 75.8321 76.1354 76.3073 76.6158 77.0188 77.4045 77.5979 77.9961 78.4845 87.5210 91.1508 92.0199 92.3275 273.9149 690.5469 692.6720 693.0267 694.2577 695.8254 696.5717 697.9322 698.2613 698.9877 893.2718 894.3696 902.0451 -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 0.718456 -0.404036 -0.419615 -0.396114 -0.771194 0.443349 0.447863 0.429655 0.433068 -0.901321 0.436244 -0.868287 0.428379 0.430320 0.418704 -0.886747 0.439623 -0.872916 0.417074 -0.902538 0.455854 -0.914069 0.439892 0.443943 -0.894264 0.424855 0.442418 -0.882695 0.418825 0.445272 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 4.2815 9.4040 9.4196 9.3961 8.7712 0.5567 0.5521 0.5703 0.5669 8.9013 0.5638 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-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8979 0.8389 0.9535 0.8527 0.7317 0.1175 0.1175 0.7344 0.7659 0.1013 0.7276 0.6984 0.7251 0.1678 0.1362 0.7414 0.7946 0.1069 0.7007 0.1277 0.7700 0.6872 0.1371 0.6926 0.6784 0.1539 0.7020 0.7283 0.7901 0.6626 0 1 0 2 0 3 0 4 4 5 4 20 4 22 6 17 7 15 8 17 8 19 9 10 9 13 9 29 10 15 11 12 11 14 13 24 15 16 16 21 17 18 19 20 19 25 21 22 21 23 23 27 24 25 24 26 27 28 27 29 -0.013363931 -1009.954206417213 7.72799 -8.10587 -0.37788 18.10411 -18.60368 -0.49958 2.60257 -3.03309 -0.43052 0.76008 1.93197 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:-.5916,-1.766,-.368;-1.1218,-2.1446,-1.6185;-1.5096,-.8715,.2448;-.4414,-2.8974,.4314;.6759,-1.0596,-.5359;1.4247,-1.6672,-.5062;-1.5391,-.6959,-2.9466;1.5907,2.6341,-.5954;.1075,.9876,-2.8146;-.6883,3.2084,1.5451;.2082,3.2688,1.1618;2.7756,-2.4184,1.1995;2.6986,-1.5124,1.5308;-1.2279,2.8963,.8012;1.9305,-2.8178,1.4177;1.822,2.9176,.2959;2.019,2.0871,.7677;-1.6681,.1524,-3.3897;-2.1203,.6892,-2.7298;.6902,1.2392,-2.0814;.8097,.4018,-1.5937;1.87,.3849,1.5595;1.3804,-.0187,.8207;1.1665,.5434,2.2258;-1.7551,1.7977,-.732;-.8692,1.7759,-1.138;-1.8192,.9311,-.3092;-.4251,.8962,2.961;-.9718,.2951,2.4477;-.5684,1.7799,2.548; 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 1064.5433765522 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 2.016e-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 0.034 sec Total time needed 0.045 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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