Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.2294,-2.6461,-.6237;.4855,-2.6168,.3413;.0714,-3.5696,-.8395;2.0212,.1367,-.9881;1.6654,-1.8546,-1.3405;-1.8663,.1587,.9397;-1.8255,-.8472,-.7653;-2.6311,-1.2254,-1.1266;1.646,1.009,-.5894;1.4749,.8704,.3945;-1.1577,-1.5681,-.7455;.73,1.229,-1.0626;2.3939,-1.2151,-1.4811;2.717,-1.3138,-2.3801;.8983,-2.3086,1.8681;1.6422,-2.7547,2.2779;-1.5892,.8267,1.5863;-1.8783,1.6754,1.2276;.9551,.5211,1.858;1.3239,1.0168,2.5954;-.0382,.6837,1.8469;-2.1163,3.2534,-.1351;-3.0144,3.4444,-.4204;-1.7384,4.1027,.1104;-.5459,1.4028,-1.6682;-1.0891,.6033,-1.5059;-1.0511,2.1512,-1.3105;1.0117,-1.3562,2.0274; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 622.2881442742 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 2.449e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.056 sec Total time needed 0.137 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.2294,-2.6461,-.6237;.4855,-2.6168,.3413;.0714,-3.5696,-.8395;2.0212,.1367,-.9881;1.6654,-1.8546,-1.3405;-1.8663,.1587,.9397;-1.8255,-.8472,-.7653;-2.6311,-1.2254,-1.1266;1.646,1.009,-.5894;1.4749,.8704,.3945;-1.1577,-1.5681,-.7455;.73,1.229,-1.0626;2.3939,-1.2151,-1.4811;2.717,-1.3138,-2.3801;.8983,-2.3086,1.8681;1.6422,-2.7547,2.2779;-1.5892,.8267,1.5863;-1.8783,1.6754,1.2276;.9551,.5211,1.858;1.3239,1.0168,2.5954;-.0382,.6837,1.8469;-2.1163,3.2534,-.1351;-3.0144,3.4444,-.4204;-1.7384,4.1027,.1104;-.5459,1.4028,-1.6682;-1.0891,.6033,-1.5059;-1.0511,2.1512,-1.3105;1.0117,-1.3562,2.0274; -686.93592050 622.28814427 -1309.22406477 -2173.74042566 864.51636089 -1369.63998381 682.70406331 2.00619867 45.000076940803 45.000076940803 90.000153881605 -45.137908092745 -4.026083697667 -49.163991790412 0 1 2 3 4 5 6 7 8 9 10 11 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64.5794 65.1883 65.6689 66.1739 66.5953 68.2569 68.6336 69.0990 69.4583 69.5869 69.7687 70.9951 72.6461 72.7154 74.4770 76.0867 683.2299 684.2288 685.1337 687.1610 689.3331 691.2747 691.6223 691.7419 694.2519 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 O H 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 H -0.889658 0.482540 0.452316 0.503697 0.468990 0.454990 -0.882056 0.450837 -0.886006 0.493251 0.470231 0.498489 -0.867944 0.457619 -0.862832 0.447902 -0.870791 0.447397 -0.893893 0.458225 0.483682 -0.833009 0.459051 0.458728 -0.889096 0.464558 0.461937 0.460843 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 O H 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 H 8.8897 0.5175 0.5477 0.4963 0.5310 0.5450 8.8821 0.5492 8.8860 0.5067 0.5298 0.5015 8.8679 0.5424 8.8628 0.5521 8.8708 0.5526 8.8939 0.5418 0.5163 8.8330 0.5409 0.5413 8.8891 0.5354 0.5381 0.5392 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 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0.6537 0.1333 0.5863 0.5064 0.1943 0.2644 0.7722 0.7817 0.6927 0.7341 0.2005 0.7708 0.5843 0.1078 0.7717 0.7720 0.6688 0.7011 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 18 27 21 22 21 23 24 25 24 26 -0.010713375 -686.868242423513 -1.17299 0.52273 -0.65026 -0.14758 0.43097 0.28339 -0.05247 -0.23046 -0.28292 0.76368 1.94111 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.2276,-2.6468,-.6234;.4882,-2.6175,.3407;.071,-3.5701,-.8407;2.0219,.1369,-.9872;1.665,-1.8544,-1.339;-1.8665,.1594,.9395;-1.8263,-.8479,-.7663;-2.6322,-1.2255,-1.1273;1.6464,1.0095,-.5895;1.4752,.8718,.3942;-1.1591,-1.569,-.7446;.7302,1.2292,-1.0631;2.3935,-1.2153,-1.4803;2.7184,-1.3155,-2.3782;.8996,-2.3097,1.8668;1.6434,-2.7555,2.2774;-1.5885,.8274,1.5855;-1.8781,1.6758,1.2265;.9553,.522,1.858;1.3238,1.0169,2.5957;-.0383,.6842,1.8461;-2.1168,3.2536,-.1355;-3.0146,3.445,-.4215;-1.7386,4.1032,.1088;-.5468,1.4036,-1.666;-1.0896,.6039,-1.5046;-1.0519,2.1514,-1.3069;1.0126,-1.3574,2.0258; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 622.2781249408 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 2.450e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.019 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.2276,-2.6468,-.6234;.4882,-2.6175,.3407;.071,-3.5701,-.8407;2.0219,.1369,-.9872;1.665,-1.8544,-1.339;-1.8665,.1594,.9395;-1.8263,-.8479,-.7663;-2.6322,-1.2255,-1.1273;1.6464,1.0095,-.5895;1.4752,.8718,.3942;-1.1591,-1.569,-.7446;.7302,1.2292,-1.0631;2.3935,-1.2153,-1.4803;2.7184,-1.3155,-2.3782;.8996,-2.3097,1.8668;1.6434,-2.7555,2.2774;-1.5885,.8274,1.5855;-1.8781,1.6758,1.2265;.9553,.522,1.858;1.3238,1.0169,2.5957;-.0383,.6842,1.8461;-2.1168,3.2536,-.1355;-3.0146,3.445,-.4215;-1.7386,4.1032,.1088;-.5468,1.4036,-1.666;-1.0896,.6039,-1.5046;-1.0519,2.1514,-1.3069;1.0126,-1.3574,2.0258; -686.93592439 622.27812494 -1309.21404933 -2173.72106358 864.50701425 -1369.64050533 682.70458093 2.00619791 45.000077971694 45.000077971694 90.000155943389 -45.138045883036 -4.026103340060 -49.164149223096 0 1 2 3 4 5 6 7 8 9 10 11 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0.7123 0.7785 0.6537 0.1333 0.5864 0.5063 0.1943 0.2644 0.7721 0.7816 0.6929 0.7340 0.2005 0.7708 0.5842 0.1077 0.7716 0.7720 0.6688 0.7007 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 18 27 21 22 21 23 24 25 24 26 -0.010712992 -686.868250058551 -1.16789 0.52140 -0.64649 -0.14895 0.43187 0.28293 -0.05168 -0.22968 -0.28135 0.75971 1.93102 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 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1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 622.2720443092 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 2.449e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 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 5 143.9946 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64.5699 65.2148 65.7028 66.1979 66.6140 68.2451 68.6344 69.0950 69.4587 69.5936 69.7740 71.0190 72.6843 72.7514 74.4825 76.0761 683.2292 684.2280 685.1333 687.1816 689.3197 691.2918 691.6316 691.7501 694.2489 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 O H 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 H -0.889982 0.482899 0.452263 0.503755 0.468938 0.454957 -0.882283 0.450771 -0.885981 0.493159 0.470289 0.498667 -0.868252 0.457716 -0.862689 0.448167 -0.870652 0.447531 -0.894122 0.458075 0.483680 -0.832895 0.459228 0.458907 -0.889599 0.464545 0.462137 0.460772 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 O H 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 H 8.8900 0.5171 0.5477 0.4962 0.5311 0.5450 8.8823 0.5492 8.8860 0.5068 0.5297 0.5013 8.8683 0.5423 8.8627 0.5518 8.8707 0.5525 8.8941 0.5419 0.5163 8.8329 0.5408 0.5411 8.8896 0.5355 0.5379 0.5392 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 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0.7786 0.6536 0.1332 0.5866 0.5061 0.1942 0.2645 0.7721 0.7814 0.6931 0.7340 0.2004 0.7709 0.5842 0.1075 0.7716 0.7718 0.1002 0.6689 0.7001 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.010712496 -686.868250847838 -1.17099 0.52066 -0.65034 -0.14909 0.43302 0.28393 -0.05465 -0.22793 -0.28258 0.76381 1.94144 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.2268,-2.648,-.6228;.4835,-2.6191,.3428;.07,-3.5706,-.8428;2.0214,.1377,-.9878;1.6636,-1.8536,-1.3379;-1.8669,.1603,.9394;-1.8275,-.8495,-.7668;-2.6335,-1.2257,-1.1285;1.6468,1.0105,-.5898;1.4771,.8726,.3939;-1.1601,-1.5703,-.7462;.7293,1.2306,-1.0613;2.3932,-1.2156,-1.4779;2.7226,-1.3182,-2.3738;.9033,-2.3114,1.8644;1.6475,-2.7568,2.2747;-1.5875,.8285,1.5845;-1.878,1.6766,1.2254;.9555,.5232,1.8579;1.3239,1.017,2.5961;-.0383,.6857,1.8447;-2.1173,3.2542,-.1368;-3.0147,3.4458,-.4238;-1.7391,4.1042,.1062;-.5481,1.4047,-1.6622;-1.09,.6043,-1.5027;-1.0541,2.1514,-1.3018;1.0154,-1.3592,2.0238; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 622.2720443092 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 2.449e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.052 sec Total time needed 0.059 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 5 143.9946 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