Orca 5.0.4 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.5222,.9226,-1.3249;1.1988,.179,-2.3128;1.2119,2.1282,-1.09;-.764,1.2629,-1.8462;.4013,.2001,-.0849;-3.8398,1.8038,-.3652;3.4808,-1.8366,-.0882;-.524,-2.6118,-2.5665;.0405,-1.9442,-2.968;.666,3.0119,2.0306;-.1738,2.525,2.0535;-.1324,-2.7352,-1.6769;.8071,3.179,1.0945;-3.1338,2.4492,-.1547;-2.5289,2.4194,-.9016;3.0844,-2.3154,.6763;3.0835,-1.6715,1.3913;.0035,-.6161,3.5778;-.6352,.0394,3.276;.839,-.3281,3.1827;-2.5451,-.9859,-1.7153;-1.9587,-1.6775,-2.0935;-2.0142,-.1819,-1.7801;3.9548,-.8038,-1.4016;3.1377,-.6417,-1.8842;4.1385,.0549,-.9693;-1.5175,1.1561,1.6022;-2.1401,1.7021,1.0664;-.8719,.7945,.9555;.4837,-2.4502,-.0391;1.4329,-2.5445,.2125;-.0536,-2.7057,.7554;-3.0818,-1.2141,1.0388;-2.6293,-.4236,1.3774;-2.7986,-1.2665,.104;2.1726,.6383,1.9379;1.6041,.4196,1.1673;1.8279,1.5161,2.1921;-.9969,-2.8425,2.1412;-1.8439,-2.4608,1.856;-.6193,-2.1745,2.7425;4.0236,1.6054,-.0423;3.3177,2.0369,-.5342;3.5727,1.2871,.7576;-4.9142,.3686,-.6693;-4.6902,-.1536,.1136;.3674,-.7896,-.1535;-4.4396,-.1054,-1.3647; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2131.9888476064 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 1.681e-02 Time for diagonalization 0.027 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 0.052 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 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.5222,.9226,-1.3249;1.1988,.179,-2.3128;1.2119,2.1282,-1.09;-.764,1.2629,-1.8462;.4013,.2001,-.0849;-3.8398,1.8038,-.3652;3.4808,-1.8366,-.0882;-.524,-2.6118,-2.5665;.0405,-1.9442,-2.968;.666,3.0119,2.0306;-.1738,2.525,2.0535;-.1324,-2.7352,-1.6769;.8071,3.179,1.0945;-3.1338,2.4492,-.1547;-2.5289,2.4194,-.9016;3.0844,-2.3154,.6763;3.0835,-1.6715,1.3913;.0035,-.6161,3.5778;-.6352,.0394,3.276;.839,-.3281,3.1827;-2.5451,-.9859,-1.7153;-1.9587,-1.6775,-2.0935;-2.0142,-.1819,-1.7801;3.9548,-.8038,-1.4016;3.1377,-.6417,-1.8842;4.1385,.0549,-.9693;-1.5175,1.1561,1.6022;-2.1401,1.7021,1.0664;-.8719,.7945,.9555;.4837,-2.4502,-.0391;1.4329,-2.5445,.2125;-.0536,-2.7057,.7554;-3.0818,-1.2141,1.0388;-2.6293,-.4236,1.3774;-2.7986,-1.2665,.104;2.1726,.6383,1.9379;1.6041,.4196,1.1673;1.8279,1.5161,2.1921;-.9969,-2.8425,2.1412;-1.8439,-2.4608,1.856;-.6193,-2.1745,2.7425;4.0236,1.6054,-.0423;3.3177,2.0369,-.5342;3.5727,1.2871,.7576;-4.9142,.3686,-.6693;-4.6902,-.1536,.1136;.3674,-.7896,-.1535;-4.4396,-.1054,-1.3647; 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0.7019 0.7611 0.7128 0.7429 0.7501 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 21 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 20 21 20 22 20 34 23 24 23 25 25 41 26 27 26 28 26 33 29 30 29 31 29 46 31 38 32 33 32 34 32 39 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.025057805 -1467.645178919074 -5.60939 5.34168 -0.26770 -9.66567 10.53801 0.87235 15.11282 -15.62398 -0.51116 1.04592 2.65851 Orca 5.0.4 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.5222,.9194,-1.3244;1.1985,.1764,-2.3121;1.2117,2.1244,-1.0876;-.7631,1.261,-1.8466;.4002,.1962,-.0853;-3.8401,1.8044,-.365;3.4785,-1.8359,-.0916;-.5256,-2.6123,-2.5671;.0393,-1.9442,-2.9656;.6677,3.0125,2.0308;-.1718,2.5247,2.0563;-.1382,-2.7362,-1.6754;.8052,3.1799,1.0939;-3.1327,2.4479,-.1541;-2.5287,2.4175,-.9016;3.0863,-2.3154,.6744;3.0851,-1.6722,1.3884;.0041,-.6141,3.5769;-.6338,.0411,3.2738;.8401,-.3279,3.1814;-2.5453,-.9861,-1.7159;-1.9567,-1.6771,-2.0925;-2.0142,-.1819,-1.778;3.9568,-.8007,-1.4016;3.1398,-.6402,-1.8847;4.138,.0574,-.9675;-1.5176,1.1577,1.6023;-2.1405,1.7015,1.0647;-.8726,.7934,.9563;.4839,-2.4501,-.0383;1.4331,-2.5424,.2147;-.0541,-2.704,.7563;-3.0828,-1.2135,1.0384;-2.6297,-.4234,1.3771;-2.7999,-1.2663,.1039;2.1727,.6398,1.9373;1.6027,.4165,1.1691;1.8263,1.5169,2.1905;-.9975,-2.8419,2.1397;-1.8432,-2.4588,1.8522;-.6195,-2.1726,2.7396;4.0246,1.6083,-.0398;3.3167,2.037,-.5315;3.575,1.2858,.7596;-4.9139,.3685,-.6689;-4.6881,-.1537,.1138;.3668,-.7935,-.1547;-4.4401,-.1047,-1.3654; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2132.2278248816 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 1.678e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.059 sec Total time needed 0.087 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 4 307.7972096 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0.1119 0.6616 0.7007 0.1169 0.7145 0.7020 0.7610 0.7128 0.7426 0.7502 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 21 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 20 21 20 22 20 34 23 24 23 25 25 41 26 27 26 28 26 33 29 30 29 31 29 46 31 38 32 33 32 34 32 39 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.025067596 -1467.645185495420 -5.61944 5.34134 -0.27811 -9.64580 10.51358 0.86779 15.10784 -15.61733 -0.50949 1.04402 2.65369 Orca 5.0.4 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.5217,.912,-1.3229;1.1975,.1697,-2.3103;1.2111,2.1159,-1.0832;-.762,1.2562,-1.8469;.3973,.1875,-.0857;-3.8396,1.8044,-.3639;3.4794,-1.8325,-.0958;-.5318,-2.6123,-2.5645;.0344,-1.9467,-2.9631;.6706,3.0112,2.0323;-.1707,2.5262,2.0595;-.1425,-2.741,-1.6743;.8038,3.1809,1.0949;-3.1296,2.4447,-.1527;-2.5275,2.4129,-.9016;3.0872,-2.314,.6684;3.0901,-1.676,1.3849;.005,-.6108,3.5716;-.6311,.0464,3.2701;.8432,-.3238,3.1809;-2.5447,-.9863,-1.7136;-1.9557,-1.675,-2.0953;-2.0146,-.1813,-1.7761;3.9588,-.7942,-1.4017;3.1439,-.6337,-1.8882;4.1389,.063,-.9663;-1.518,1.1587,1.6021;-2.1395,1.703,1.063;-.8729,.7932,.957;.4833,-2.4505,-.0369;1.4331,-2.542,.2145;-.0537,-2.7029,.7592;-3.0832,-1.2135,1.0384;-2.6332,-.4219,1.3769;-2.8021,-1.2656,.1038;2.1686,.6388,1.9384;1.6041,.4154,1.1667;1.8278,1.5201,2.1845;-.9988,-2.8389,2.1352;-1.8442,-2.4551,1.8473;-.6219,-2.1692,2.7359;4.0258,1.6102,-.0326;3.3174,2.0394,-.5234;3.577,1.2874,.7676;-4.9137,.3691,-.6685;-4.6857,-.1539,.1135;.3651,-.8025,-.1559;-4.4427,-.1035,-1.3673; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2133.2685881369 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 1.670e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.064 sec Total time needed 0.091 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 4 307.7972096 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0.7000 0.1170 0.7136 0.7018 0.7613 0.7129 0.7422 0.7504 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 21 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 20 21 20 22 20 34 23 24 23 25 25 41 26 27 26 28 26 33 29 30 29 31 29 46 31 38 32 33 32 34 32 39 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.025085802 -1467.645173670397 -5.60831 5.33930 -0.26901 -9.57078 10.44895 0.87817 15.08238 -15.60219 -0.51981 1.05535 2.68248 Orca 5.0.4 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.5217,.9104,-1.3222;1.1972,.168,-2.3099;1.2116,2.1143,-1.0829;-.762,1.2555,-1.8464;.3969,.1862,-.0851;-3.8385,1.8036,-.3633;3.4806,-1.8311,-.0972;-.534,-2.6125,-2.5639;.0329,-1.9476,-2.9635;.6708,3.012,2.0321;-.1699,2.5261,2.0595;-.1431,-2.7418,-1.6746;.8041,3.1805,1.0945;-3.1287,2.4447,-.1535;-2.5263,2.411,-.9022;3.0871,-2.3139,.6658;3.0913,-1.6774,1.3845;.0058,-.6095,3.5709;-.6311,.0469,3.2692;.8433,-.3225,3.1788;-2.546,-.9857,-1.7142;-1.9565,-1.6762,-2.092;-2.014,-.1818,-1.7754;3.9595,-.7919,-1.4024;3.1445,-.6305,-1.8885;4.1398,.0646,-.9654;-1.5178,1.1594,1.6023;-2.1392,1.7032,1.0622;-.8732,.792,.9578;.483,-2.4515,-.0373;1.433,-2.5436,.2131;-.0541,-2.7035,.7592;-3.0838,-1.2126,1.0375;-2.6328,-.422,1.3771;-2.8012,-1.265,.1032;2.17,.64,1.9374;1.6033,.4125,1.1685;1.8238,1.5188,2.1855;-.999,-2.8369,2.1344;-1.8447,-2.4531,1.8468;-.622,-2.1674,2.735;4.0264,1.6114,-.0307;3.3176,2.0405,-.521;3.5776,1.2877,.769;-4.914,.3694,-.6683;-4.686,-.1541,.1132;.3647,-.8042,-.1543;-4.4432,-.1029,-1.3674; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2133.3642379807 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 1.670e-02 Time for diagonalization 0.027 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 0.065 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 4 307.7972096 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0.6616 0.6997 0.1170 0.7135 0.7017 0.7614 0.7126 0.7421 0.7504 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 21 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 19 35 20 21 20 22 20 34 23 24 23 25 25 41 26 27 26 28 26 33 29 30 29 31 29 46 31 38 32 33 32 34 32 39 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.025090717 -1467.645181530989 -5.60798 5.33936 -0.26862 -9.57206 10.43431 0.86225 15.08768 -15.59874 -0.51106 1.03770 2.63761 Orca 5.0.4 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 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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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2133.2572569960 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 1.672e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.081 sec Total time needed 0.109 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 4 307.7972096 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0.6618 0.6993 0.1173 0.7132 0.7013 0.7617 0.7124 0.7424 0.7504 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 21 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 19 35 20 21 20 22 20 34 23 24 23 25 25 41 26 27 26 28 26 33 29 30 29 31 29 46 31 38 32 33 32 34 32 39 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.025096364 -1467.645182050387 -5.61152 5.33690 -0.27462 -9.56628 10.42282 0.85654 15.07583 -15.59234 -0.51651 1.03724 2.63646 Orca 5.0.4 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 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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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2133.5009660146 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 1.671e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.093 sec Total time needed 0.120 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 4 307.7972096 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0.1131 0.6617 0.6992 0.1173 0.7130 0.7012 0.7618 0.7122 0.7423 0.7505 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 21 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 19 35 20 21 20 22 20 34 23 24 23 25 25 41 26 27 26 28 26 33 29 30 29 31 29 46 31 38 32 33 32 34 32 39 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.025098804 -1467.645180743605 -5.61622 5.34097 -0.27525 -9.55028 10.41080 0.86052 15.07601 -15.58837 -0.51236 1.03864 2.64000 Orca 5.0.4 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 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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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2133.6512484476 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 1.669e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.089 sec Total time needed 0.117 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 4 307.7972096 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0.6916 0.1132 0.6617 0.6990 0.1174 0.7130 0.7010 0.7618 0.7122 0.7424 0.7503 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 21 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 19 35 20 21 20 22 20 34 23 24 23 25 25 41 26 27 26 28 26 33 29 30 29 31 29 46 31 38 32 33 32 34 32 39 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.025101749 -1467.645179439849 -5.61628 5.34903 -0.26726 -9.54359 10.39830 0.85472 15.07847 -15.58872 -0.51025 1.03069 2.61981 Orca 5.0.4 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 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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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2133.5459423748 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 1.671e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.079 sec Total time needed 0.106 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 4 307.7972096 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0.6915 0.1132 0.6619 0.6988 0.1175 0.7129 0.7009 0.7619 0.7121 0.7425 0.7504 0 1 0 2 0 3 0 4 4 28 4 36 4 46 5 13 5 44 6 15 6 23 7 8 7 11 7 21 9 10 9 12 9 37 10 26 11 29 13 14 13 27 15 16 15 30 17 18 17 19 17 40 19 35 20 21 20 22 20 34 23 24 23 25 25 41 26 27 26 28 26 33 29 30 29 31 29 46 31 38 32 33 32 34 32 39 35 36 35 37 35 43 38 39 38 40 41 42 41 43 44 45 44 47 -0.025099675 -1467.645183050857 -5.62664 5.35326 -0.27338 -9.54366 10.39719 0.85353 15.07441 -15.59013 -0.51572 1.03403 2.62830 Orca 5.0.4 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 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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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2133.5459423748 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 1.671e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.074 sec Total time needed 0.102 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 4 307.7972096 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