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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.0114,-1.2649,-1.8254;.8785,-1.7521,-.9951;.1559,-.8381,-2.0119;-2.2546,.2227,-.3805;3.31,.8147,-1.4459;-.9424,-2.3273,1.2484;1.6905,.1351,1.6348;2.1527,.4391,.8349;-1.2658,.3879,-2.0112;-.7487,1.2091,-1.7811;.9252,.7369,1.719;-1.7323,.578,-2.8271;2.4579,.7632,-1.0103;1.9823,-.0289,-1.3882;-2.4585,.2506,.569;-2.3568,-.6721,.8863;-1.8985,-2.272,1.4468;-1.9721,-2.3527,2.3982;.192,2.4224,-1.1912;-.0513,2.42,-.2492;1.0884,2.0453,-1.2091;.7702,-2.1692,.8754;1.372,-2.8546,1.1704;1.1281,-1.3,1.2285;-.5516,1.7511,1.4536;-1.3222,1.1684,1.1706;-.8895,2.3554,2.1165; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.2921612053 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 2.962e-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 0.010 sec Total time needed 0.023 sec 0 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.0114,-1.2649,-1.8254;.8785,-1.7521,-.9951;.1559,-.8381,-2.0119;-2.2546,.2227,-.3805;3.31,.8147,-1.4459;-.9424,-2.3273,1.2484;1.6905,.1351,1.6348;2.1527,.4391,.8349;-1.2658,.3879,-2.0112;-.7487,1.2091,-1.7811;.9252,.7369,1.719;-1.7323,.578,-2.8271;2.4579,.7632,-1.0103;1.9823,-.0289,-1.3882;-2.4585,.2506,.569;-2.3568,-.6721,.8863;-1.8985,-2.272,1.4468;-1.9721,-2.3527,2.3982;.192,2.4224,-1.1912;-.0513,2.42,-.2492;1.0884,2.0453,-1.2091;.7702,-2.1692,.8754;1.372,-2.8546,1.1704;1.1281,-1.3,1.2285;-.5516,1.7511,1.4536;-1.3222,1.1684,1.1706;-.8895,2.3554,2.1165; -686.55556770 617.29216121 -1303.84772891 -2177.25854377 873.41081486 -1368.93726330 682.38169560 2.00611662 45.000036665728 45.000036665728 90.000073331455 -45.100914094649 -4.025791140911 -49.126705235560 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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75.7530 76.8445 77.2482 686.3486 688.6967 691.3462 692.4454 694.3566 694.7985 695.7565 696.3961 696.6895 -0.0000000 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 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 -0.895039 0.444859 0.448506 0.445115 0.427995 0.455806 -0.902170 0.446277 -0.882832 0.457921 0.454319 0.428089 -0.888368 0.458692 -0.909603 0.454789 -0.863371 0.415092 -0.891758 0.443943 0.445314 -0.888045 0.428305 0.465513 -0.892773 0.465882 0.427541 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 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 8.8950 0.5551 0.5515 0.5549 0.5720 0.5442 8.9022 0.5537 8.8828 0.5421 0.5457 0.5719 8.8884 0.5413 8.9096 0.5452 8.8634 0.5849 8.8918 0.5561 0.5547 8.8880 0.5717 0.5345 8.8928 0.5341 0.5725 8.0000 1.0000 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 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2 8 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 23 7 12 8 9 8 11 9 18 10 24 12 13 12 20 14 15 14 25 15 16 16 17 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010703515 -686.482831238779 0.68920 -0.07916 0.61004 -0.12007 -0.04400 -0.16407 0.50102 -0.06282 0.43820 0.76882 1.95419 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.0126,-1.2644,-1.8242;.8793,-1.7523,-.9945;.1565,-.8392,-2.0112;-2.2532,.2202,-.3806;3.3109,.8156,-1.4456;-.9439,-2.3288,1.2473;1.6884,.1361,1.6341;2.152,.4394,.8349;-1.2631,.3862,-2.012;-.7541,1.2111,-1.7775;.9242,.7391,1.7175;-1.7313,.5757,-2.8269;2.4589,.7633,-1.01;1.9827,-.0276,-1.3896;-2.4582,.2513,.5687;-2.3582,-.6703,.889;-1.8997,-2.2711,1.4468;-1.9729,-2.3536,2.3986;.1923,2.421,-1.1916;-.0506,2.4206,-.2494;1.089,2.0451,-1.2087;.7689,-2.1683,.8759;1.3682,-2.8579,1.1675;1.136,-1.3015,1.2259;-.5523,1.7525,1.4533;-1.3229,1.1696,1.1711;-.889,2.356,2.1175; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.3527913415 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 2.961e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.0126,-1.2644,-1.8242;.8793,-1.7523,-.9945;.1565,-.8392,-2.0112;-2.2532,.2202,-.3806;3.3109,.8156,-1.4456;-.9439,-2.3288,1.2473;1.6884,.1361,1.6341;2.152,.4394,.8349;-1.2631,.3862,-2.012;-.7541,1.2111,-1.7775;.9242,.7391,1.7175;-1.7313,.5757,-2.8269;2.4589,.7633,-1.01;1.9827,-.0276,-1.3896;-2.4582,.2513,.5687;-2.3582,-.6703,.889;-1.8997,-2.2711,1.4468;-1.9729,-2.3536,2.3986;.1923,2.421,-1.1916;-.0506,2.4206,-.2494;1.089,2.0451,-1.2087;.7689,-2.1683,.8759;1.3682,-2.8579,1.1675;1.136,-1.3015,1.2259;-.5523,1.7525,1.4533;-1.3229,1.1696,1.1711;-.889,2.356,2.1175; -686.55558157 617.35279134 -1303.90837291 -2177.39088759 873.48251468 -1368.93707572 682.38149415 2.00611694 45.000040471345 45.000040471345 90.000080942691 -45.100943848990 -4.025825669149 -49.126769518139 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 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0 2 0 13 1 21 2 8 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 23 7 12 8 9 8 11 9 18 10 24 12 13 12 20 14 15 14 25 15 16 16 17 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010702926 -686.482829541585 0.68870 -0.08075 0.60795 -0.12653 -0.04201 -0.16854 0.50209 -0.06285 0.43925 0.76873 1.95396 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.0127,-1.2639,-1.8246;.8793,-1.7517,-.9948;.1569,-.8378,-2.011;-2.2535,.2206,-.3798;3.3111,.8162,-1.4459;-.9441,-2.3282,1.2474;1.6887,.1354,1.6331;2.1519,.4393,.834;-1.2643,.3862,-2.0108;-.7486,1.2082,-1.7811;.9244,.7382,1.7173;-1.7312,.5748,-2.8266;2.4589,.764,-1.0107;1.9835,-.0282,-1.3888;-2.458,.2514,.5696;-2.3578,-.6704,.8893;-1.9,-2.2715,1.4469;-1.973,-2.354,2.3987;.1913,2.4212,-1.1911;-.0512,2.4203,-.2489;1.0882,2.0455,-1.2088;.7689,-2.1688,.8744;1.3691,-2.8567,1.1683;1.1311,-1.3007,1.2266;-.5521,1.7527,1.4539;-1.3227,1.1699,1.1716;-.8885,2.3562,2.1182; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.3556823768 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 2.962e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.017 sec 0 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 4 143.9946 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75.7685 76.8627 77.2528 686.3533 688.6989 691.3506 692.4497 694.3550 694.8008 695.7623 696.4017 696.6886 0.0000000 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 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 -0.895268 0.444827 0.448574 0.445118 0.427940 0.455834 -0.902324 0.446284 -0.882848 0.458103 0.454400 0.428061 -0.888449 0.458786 -0.909613 0.454820 -0.863343 0.415023 -0.891835 0.444032 0.445322 -0.887980 0.428092 0.465692 -0.892790 0.466034 0.427508 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 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 8.8953 0.5552 0.5514 0.5549 0.5721 0.5442 8.9023 0.5537 8.8828 0.5419 0.5456 0.5719 8.8884 0.5412 8.9096 0.5452 8.8633 0.5850 8.8918 0.5560 0.5547 8.8880 0.5719 0.5343 8.8928 0.5340 0.5725 8.0000 1.0000 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 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0 13 1 21 2 8 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 23 7 12 8 9 8 11 9 18 10 24 12 13 12 20 14 15 14 25 15 16 16 17 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010704280 -686.482837763162 0.69303 -0.08144 0.61159 -0.12624 -0.04181 -0.16806 0.50287 -0.06277 0.44010 0.77199 1.96225 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.0139,-1.2638,-1.8249;.8804,-1.751,-.9948;.1582,-.8374,-2.0114;-2.253,.2223,-.3792;3.3117,.8168,-1.4461;-.9447,-2.3275,1.2478;1.6889,.1344,1.6322;2.1517,.4389,.833;-1.2629,.3847,-2.0111;-.7515,1.2086,-1.7783;.9242,.7368,1.7169;-1.7307,.5735,-2.8265;2.4595,.7643,-1.0108;1.984,-.0277,-1.3893;-2.4576,.2515,.5702;-2.357,-.6709,.8883;-1.9006,-2.2721,1.4474;-1.9732,-2.3546,2.3991;.1913,2.421,-1.1916;-.0521,2.42,-.2495;1.088,2.0448,-1.2087;.7683,-2.1694,.8732;1.3696,-2.8554,1.1687;1.1261,-1.3,1.2269;-.5515,1.7531,1.4543;-1.3223,1.1705,1.1717;-.8878,2.3567,2.1187; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.3482592472 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 2.962e-02 Time for diagonalization 0.009 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 0.018 sec 0 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 4 143.9946 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correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.3697852400 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 2.962e-02 Time for diagonalization 0.009 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 0.019 sec 0 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 4 143.9946 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AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.0142,-1.2635,-1.8247;.8808,-1.7511,-.9947;.1583,-.8373,-2.0111;-2.253,.2215,-.3789;3.3117,.8174,-1.4458;-.9453,-2.3279,1.2475;1.6882,.1347,1.632;2.1515,.4388,.8329;-1.2632,.3844,-2.0104;-.7495,1.2075,-1.7797;.9239,.7376,1.7164;-1.7304,.5725,-2.8262;2.4595,.7647,-1.0108;1.9843,-.0275,-1.3892;-2.4577,.2518,.5704;-2.3577,-.6703,.8895;-1.9011,-2.2717,1.4476;-1.9734,-2.355,2.3993;.1909,2.4208,-1.1914;-.0519,2.4203,-.2492;1.0879,2.0453,-1.2089;.7676,-2.169,.8735;1.368,-2.8565,1.1673;1.1291,-1.3006,1.2257;-.5518,1.7536,1.4543;-1.3225,1.1707,1.1722;-.8877,2.3569,2.119; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.3697852400 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 2.962e-02 Time for diagonalization 0.009 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 0.019 sec 0 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 4 143.9946 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