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:-.3578,-1.297,.7063;-.08,.0586,1.0238;.5988,-2.1013,1.3496;-1.6288,-1.6278,1.1961;-.2906,-1.4396,-.7393;-.5952,-2.312,-.997;2.3394,.7551,2.0741;2.8556,-1.0777,-1.1932;3.5064,-.717,.8876;-2.1206,2.4237,.8794;-1.4603,1.8268,1.2408;1.6336,1.6262,-.7258;1.9536,.8905,-1.2982;-1.7486,2.6883,.0089;.9161,1.2107,-.2318;2.3129,-.7228,-1.9254;1.431,-1.0693,-1.7287;3.124,.9746,1.5646;2.7577,1.3712,.7509;3.4593,-1.5934,.4624;2.6393,-1.967,.8027;-3.7255,.3269,.0214;-3.274,-.3896,.478;-3.2973,1.1341,.3728;-1.0314,2.807,-1.6138;-.0816,2.6548,-1.5371;-1.3943,1.9663,-1.9692;-2.0604,.3385,-2.2363;-2.7792,.323,-1.5746;-1.3929,-.241,-1.8413; 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 1067.6318860772 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 2.028e-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 0.050 sec Total time needed 0.060 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:-.3578,-1.297,.7063;-.08,.0586,1.0238;.5988,-2.1013,1.3496;-1.6288,-1.6278,1.1961;-.2906,-1.4396,-.7393;-.5952,-2.312,-.997;2.3394,.7551,2.0741;2.8556,-1.0777,-1.1932;3.5064,-.717,.8876;-2.1206,2.4237,.8794;-1.4603,1.8268,1.2408;1.6336,1.6262,-.7258;1.9536,.8905,-1.2982;-1.7486,2.6883,.0089;.9161,1.2107,-.2318;2.3129,-.7228,-1.9254;1.431,-1.0693,-1.7287;3.124,.9746,1.5646;2.7577,1.3712,.7509;3.4593,-1.5934,.4624;2.6393,-1.967,.8027;-3.7255,.3269,.0214;-3.274,-.3896,.478;-3.2973,1.1341,.3728;-1.0314,2.807,-1.6138;-.0816,2.6548,-1.5371;-1.3943,1.9663,-1.9692;-2.0604,.3385,-2.2363;-2.7792,.323,-1.5746;-1.3929,-.241,-1.8413; -1010.05197341 1067.63188608 -2077.68385949 -3543.52981796 1465.84595848 -2014.07260010 1004.02062669 2.00600719 60.999878930290 60.999878930290 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-6.5061 -6.2920 5.3177 6.4796 6.7550 7.5759 7.8856 8.3687 8.9264 9.2927 9.7316 9.9960 10.7340 10.9591 11.2537 11.4949 11.8437 11.8998 12.1725 12.2826 12.6165 12.7461 13.9912 15.5646 16.5463 17.2198 18.1052 25.0024 25.7320 26.3815 26.6219 26.8104 27.0246 27.1887 27.5280 27.6411 28.4196 28.6116 28.8367 29.1239 29.3005 29.5208 29.7527 30.1068 30.1984 30.8052 30.9844 31.1327 31.3422 31.5688 31.9092 32.1255 32.4872 32.9285 33.1317 33.4213 33.6854 33.8387 34.0377 34.3115 34.5409 34.7978 35.2706 35.5331 35.6946 35.8591 36.1642 36.2332 36.4372 36.7867 36.9038 37.4180 38.0128 38.5787 39.2432 39.6015 40.3559 40.6356 40.6748 41.8845 42.1037 42.4608 42.7622 43.4584 44.3658 44.6261 45.4100 46.3605 48.2445 49.3111 49.5950 50.3719 50.6837 51.0315 51.1454 51.2338 51.4845 51.5804 51.6078 51.6522 51.6871 51.7450 51.9217 51.9501 52.0362 52.0963 52.1299 52.1810 52.2743 52.2789 52.3807 52.4600 52.5690 52.6696 52.8082 53.1194 53.2774 53.4106 54.0102 54.1812 55.5937 55.6973 55.9750 56.9467 57.0954 57.3547 57.6508 58.0729 58.4448 59.2946 59.7893 65.9050 68.7551 69.1262 69.8823 70.2734 70.7325 71.1017 71.4309 71.7201 72.1734 72.7275 73.3204 74.6006 75.8719 75.9642 76.8145 76.9510 77.2938 77.6382 77.8183 77.9680 78.1214 87.5089 91.0576 92.0788 92.1921 273.7695 690.5304 691.5062 695.1778 696.0564 696.3733 696.5960 697.5725 698.5093 699.0828 893.1126 894.2243 901.9014 -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 0.706629 -0.420812 -0.401540 -0.399942 -0.739911 0.429239 0.419343 0.436885 0.436669 -0.885624 0.418526 -0.898033 0.445136 0.443185 0.432444 -0.894715 0.432883 -0.864317 0.441784 -0.888388 0.434831 -0.889832 0.430366 0.438912 -0.897697 0.423548 0.442779 -0.902979 0.434771 0.435858 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 4.2934 9.4208 9.4015 9.3999 8.7399 0.5708 0.5807 0.5631 0.5633 8.8856 0.5815 8.8980 0.5549 0.5568 0.5676 8.8947 0.5671 8.8643 0.5582 8.8884 0.5652 8.8898 0.5696 0.5611 8.8977 0.5765 0.5572 8.9030 0.5652 0.5641 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 0.7066 -0.4208 -0.4015 -0.3999 -0.7399 0.4292 0.4193 0.4369 0.4367 -0.8856 0.4185 -0.8980 0.4451 0.4432 0.4324 -0.8947 0.4329 -0.8643 0.4418 -0.8884 0.4348 -0.8898 0.4304 0.4389 -0.8977 0.4235 0.4428 -0.9030 0.4348 0.4359 3.6488 0.9878 1.0055 1.0070 1.8890 0.7907 0.8105 0.8348 0.8332 1.6441 0.8232 1.6620 0.8322 0.8325 0.8260 1.6492 0.8247 1.6630 0.8290 1.6462 0.8165 1.6422 0.8173 0.8339 1.6374 0.8300 0.8310 1.6352 0.8365 0.8245 3.6488 0.9878 1.0055 1.0070 1.8890 0.7907 0.8105 0.8348 0.8332 1.6441 0.8232 1.6620 0.8322 0.8325 0.8260 1.6492 0.8247 1.6630 0.8290 1.6462 0.8165 1.6422 0.8173 0.8339 1.6374 0.8300 0.8310 1.6352 0.8365 0.8245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8206 0.9132 0.9210 0.8836 0.7828 0.7982 0.6940 0.1422 0.1340 0.7005 0.7798 0.6737 0.1483 0.6673 0.7319 0.1344 0.1669 0.1593 0.7362 0.6948 0.7551 0.7644 0.6867 0.1415 0.7549 0.6741 0.1560 0.6967 0.7282 0 1 0 2 0 3 0 4 4 5 6 17 7 15 7 19 8 17 8 19 9 10 9 13 9 23 11 12 11 14 11 18 12 15 13 24 15 16 17 18 19 20 21 22 21 23 21 28 24 25 24 26 26 27 27 28 27 29 -0.013180086 -1009.957164360284 3.64235 -3.40623 0.23612 11.10656 -12.30632 -1.19976 -9.34018 9.90170 0.56153 1.34554 3.42009 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:-.3586,-1.2974,.7059;-.0809,.0589,1.0226;.5968,-2.1018,1.3502;-1.63,-1.6274,1.1947;-.29,-1.4399,-.7398;-.5948,-2.3119,-.9988;2.3427,.7573,2.0749;2.8569,-1.0801,-1.1946;3.5059,-.7176,.8908;-2.1216,2.4234,.8798;-1.4607,1.827,1.2414;1.6323,1.6282,-.7269;1.9562,.8919,-1.2965;-1.7494,2.6885,.0095;.9173,1.2103,-.2314;2.3128,-.7209,-1.9238;1.4315,-1.0692,-1.7277;3.1262,.9754,1.5637;2.7594,1.3697,.749;3.46,-1.5929,.4627;2.6414,-1.9695,.8034;-3.7255,.3267,.0214;-3.2746,-.3901,.4783;-3.2983,1.1342,.3739;-1.0313,2.8065,-1.6141;-.0817,2.6542,-1.5374;-1.3942,1.9662,-1.9706;-2.0625,.3389,-2.2363;-2.781,.3229,-1.5743;-1.3947,-.2407,-1.842; 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 1067.5296343676 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 2.029e-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 0.016 sec Total time needed 0.027 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:-.3591,-1.2979,.7051;-.081,.0591,1.021;.595,-2.1025,1.3503;-1.631,-1.6267,1.1933;-.2893,-1.4405,-.7406;-.5946,-2.312,-1.001;2.3465,.7603,2.0766;2.8585,-1.0791,-1.1933;3.5059,-.7184,.8909;-2.1226,2.4234,.8803;-1.4617,1.8268,1.2414;1.6344,1.6281,-.7264;1.9545,.892,-1.2984;-1.7509,2.688,.0096;.9183,1.2114,-.2316;2.3144,-.7207,-1.9228;1.4326,-1.0673,-1.7252;3.1292,.974,1.5626;2.7622,1.37,.7488;3.4611,-1.5952,.465;2.642,-1.9711,.8049;-3.7265,.3267,.0222;-3.275,-.3904,.4781;-3.2987,1.1343,.3739;-1.0319,2.8063,-1.615;-.0825,2.6532,-1.5378;-1.3955,1.9661,-1.9711;-2.0655,.3387,-2.2368;-2.7829,.3237,-1.5733;-1.3967,-.2397,-1.8426; 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 1067.3224611589 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 2.029e-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 0.022 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:-.3591,-1.2979,.7051;-.081,.0591,1.021;.595,-2.1025,1.3503;-1.631,-1.6267,1.1933;-.2893,-1.4405,-.7406;-.5946,-2.312,-1.001;2.3465,.7603,2.0766;2.8585,-1.0791,-1.1933;3.5059,-.7184,.8909;-2.1226,2.4234,.8803;-1.4617,1.8268,1.2414;1.6344,1.6281,-.7264;1.9545,.892,-1.2984;-1.7509,2.688,.0096;.9183,1.2114,-.2316;2.3144,-.7207,-1.9228;1.4326,-1.0673,-1.7252;3.1292,.974,1.5626;2.7622,1.37,.7488;3.4611,-1.5952,.465;2.642,-1.9711,.8049;-3.7265,.3267,.0222;-3.275,-.3904,.4781;-3.2987,1.1343,.3739;-1.0319,2.8063,-1.615;-.0825,2.6532,-1.5378;-1.3955,1.9661,-1.9711;-2.0655,.3387,-2.2368;-2.7829,.3237,-1.5733;-1.3967,-.2397,-1.8426; 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 1067.3224611589 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 2.029e-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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