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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.8954,-1.4064,-.2635;1.9964,-1.8584,-.926;.1185,-.5729,-1.1042;.0722,-2.4333,.2085;1.3622,-.6287,.9408;2.1662,-.0024,.7639;.6279,-.1439,1.4755;-1.4942,-2.0625,1.0588;-.2866,1.2449,-.7446;-.5263,.6174,2.0547;-1.2856,.0142,2.0398;3.2409,.9429,.415;2.838,1.805,.134;-.6841,1.2776,1.3481;3.731,.6004,-.3364;-2.2725,-1.5941,1.4016;-2.7225,-2.2053,1.988;-.5321,2.0627,-.2895;-1.4474,2.2601,-.6129;-3.0479,-.5949,-1.1698;-3.0051,-.9479,-.2674;-2.2118,-.8569,-1.5651;1.9684,3.17,-.244;1.0225,2.9292,-.3204;2.0168,3.8178,.4619;-3.0417,2.1078,-1.1021;-3.1606,1.1324,-1.1406;-3.306,2.4452,-1.9591; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 943.2937917011 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 1.934e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.032 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.8954,-1.4064,-.2635;1.9964,-1.8584,-.926;.1185,-.5729,-1.1042;.0722,-2.4333,.2085;1.3622,-.6287,.9408;2.1662,-.0024,.7639;.6279,-.1439,1.4755;-1.4942,-2.0625,1.0588;-.2866,1.2449,-.7446;-.5263,.6174,2.0547;-1.2856,.0142,2.0398;3.2409,.9429,.415;2.838,1.805,.134;-.6841,1.2776,1.3481;3.731,.6004,-.3364;-2.2725,-1.5941,1.4016;-2.7225,-2.2053,1.988;-.5321,2.0627,-.2895;-1.4474,2.2601,-.6129;-3.0479,-.5949,-1.1698;-3.0051,-.9479,-.2674;-2.2118,-.8569,-1.5651;1.9684,3.17,-.244;1.0225,2.9292,-.3204;2.0168,3.8178,.4619;-3.0417,2.1078,-1.1021;-3.1606,1.1324,-1.1406;-3.306,2.4452,-1.9591; -934.26992488 943.29379170 -1877.56371658 -3174.31969735 1296.75598077 -1862.89608639 928.62616151 2.00607754 55.999974551126 55.999974551126 111.999949102253 -59.252019853584 -5.083254406102 -64.335274259686 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.747150 -0.345868 -0.412067 -0.389054 -0.808131 0.522042 0.503553 0.471083 0.451998 -0.879481 0.451428 -0.872614 0.469101 0.455029 0.445012 -0.867266 0.441405 -0.918924 0.473208 -0.866069 0.451386 0.437911 -0.864783 0.465403 0.429361 -0.873036 0.458035 0.424187 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2528 9.3459 9.4121 9.3891 8.8081 0.4780 0.4964 0.5289 0.5480 8.8795 0.5486 8.8726 0.5309 0.5450 0.5550 8.8673 0.5586 8.9189 0.5268 8.8661 0.5486 0.5621 8.8648 0.5346 0.5706 8.8730 0.5420 0.5758 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7472 -0.3459 -0.4121 -0.3891 -0.8081 0.5220 0.5036 0.4711 0.4520 -0.8795 0.4514 -0.8726 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19 21 19 26 22 23 22 24 25 26 25 27 -0.011698982 -934.179898810586 -9.41402 8.57430 -0.83972 16.20890 -15.45032 0.75858 4.26119 -4.05243 0.20876 1.15072 2.92489 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 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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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 943.1896579074 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 1.935e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.025 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 4 195.8014096 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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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 942.8611572254 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 1.941e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 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 4 195.8014096 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13 17 15 16 17 18 17 23 18 25 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011693023 -934.179907641433 -9.50191 8.64679 -0.85512 16.26148 -15.50065 0.76083 4.30406 -4.08393 0.22013 1.16556 2.96263 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9052,-1.413,-.2668;2.0166,-1.8323,-.9355;.1124,-.5789,-1.098;.0959,-2.4605,.1851;1.3566,-.6445,.946;2.1555,-.0102,.7728;.6207,-.1598,1.4801;-1.4862,-2.0818,1.0549;-.2889,1.2471,-.7338;-.5255,.6108,2.0665;-1.2855,.0085,2.0407;3.222,.9477,.4361;2.817,1.8033,.1357;-.6799,1.2764,1.3645;3.7342,.6025,-.3005;-2.2563,-1.5993,1.3962;-2.7248,-2.2006,1.9787;-.5363,2.0638,-.2786;-1.4497,2.2623,-.6093;-3.0589,-.5793,-1.1528;-2.9927,-.9325,-.2521;-2.2309,-.841,-1.5655;1.9607,3.1622,-.2756;1.013,2.9242,-.3359;2.0208,3.8304,.4094;-3.0361,2.1209,-1.1074;-3.1629,1.1452,-1.1362;-3.2842,2.4481,-1.9734; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 942.9814330661 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 1.941e-02 Time for diagonalization 0.014 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 0.028 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 4 195.8014096 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17 15 16 17 18 17 23 18 25 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011695238 -934.179910915630 -9.50021 8.64709 -0.85312 16.24486 -15.48729 0.75756 4.30392 -4.09266 0.21126 1.16032 2.94930 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 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(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 1.940e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 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 4 195.8014096 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23 18 25 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011699356 -934.179902331339 -9.50316 8.64760 -0.85556 16.20870 -15.45796 0.75075 4.32412 -4.11218 0.21194 1.15780 2.94291 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9058,-1.4036,-.2737;2.0212,-1.8185,-.9382;.1172,-.5668,-1.1029;.0974,-2.4533,.1684;1.353,-.6422,.9481;2.154,-.0071,.7847;.6167,-.1596,1.4817;-1.4869,-2.0868,1.0514;-.2937,1.2398,-.7274;-.5311,.6044,2.069;-1.2892,.0001,2.0447;3.2204,.9489,.4512;2.8171,1.8019,.142;-.6871,1.2711,1.3686;3.7323,.5972,-.281;-2.2572,-1.6098,1.3981;-2.7184,-2.2181,1.9785;-.5365,2.0593,-.2737;-1.4483,2.2631,-.6049;-3.0573,-.5727,-1.145;-2.9957,-.9302,-.2452;-2.2336,-.8423,-1.5605;1.9626,3.1532,-.2971;1.0134,2.9149,-.3471;2.0262,3.8392,.3706;-3.0359,2.1297,-1.1063;-3.1632,1.1546,-1.1315;-3.2712,2.4532,-1.9773; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 943.3425249801 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 1.940e-02 Time for diagonalization 0.014 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 0.025 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 4 195.8014096 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-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 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.747299 -0.347463 -0.413272 -0.387926 -0.808127 0.522003 0.502715 0.471226 0.452041 -0.878633 0.451406 -0.872981 0.469184 0.455226 0.445052 -0.865781 0.442377 -0.919641 0.472623 -0.866306 0.451631 0.437521 -0.865131 0.465387 0.429091 -0.871879 0.458361 0.423996 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2527 9.3475 9.4133 9.3879 8.8081 0.4780 0.4973 0.5288 0.5480 8.8786 0.5486 8.8730 0.5308 0.5448 0.5549 8.8658 0.5576 8.9196 0.5274 8.8663 0.5484 0.5625 8.8651 0.5346 0.5709 8.8719 0.5416 0.5760 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7473 -0.3475 -0.4133 -0.3879 -0.8081 0.5220 0.5027 0.4712 0.4520 -0.8786 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16 17 18 17 23 18 25 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011702482 -934.179866484682 -9.51788 8.66083 -0.85706 16.14961 -15.41116 0.73845 4.36376 -4.15523 0.20853 1.15036 2.92399 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9073,-1.3998,-.2769;2.025,-1.8117,-.9399;.1205,-.5609,-1.1056;.0976,-2.4509,.1592;1.3512,-.6418,.9486;2.1522,-.0056,.7883;.6134,-.1616,1.4828;-1.4854,-2.0904,1.051;-.2956,1.2373,-.7237;-.5352,.6016,2.0717;-1.2929,-.0032,2.0469;3.2195,.9513,.4603;2.8154,1.8004,.1405;-.6912,1.2691,1.3721;3.737,.5943,-.2665;-2.2575,-1.6167,1.3984;-2.7161,-2.2276,1.9787;-.5358,2.0578,-.2701;-1.4479,2.2635,-.5992;-3.0584,-.5698,-1.1409;-2.9967,-.9286,-.2419;-2.2352,-.8392,-1.5575;1.9632,3.1492,-.3098;1.0141,2.9104,-.3551;2.0282,3.8426,.3496;-3.0349,2.1345,-1.1067;-3.1639,1.1596,-1.1299;-3.2659,2.4559,-1.9795; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 943.2784367048 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 1.940e-02 Time for diagonalization 0.013 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 0.039 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9073,-1.3998,-.2769;2.025,-1.8117,-.9399;.1205,-.5609,-1.1056;.0976,-2.4509,.1592;1.3512,-.6418,.9486;2.1522,-.0056,.7883;.6134,-.1616,1.4828;-1.4854,-2.0904,1.051;-.2956,1.2373,-.7237;-.5352,.6016,2.0717;-1.2929,-.0032,2.0469;3.2195,.9513,.4603;2.8154,1.8004,.1405;-.6912,1.2691,1.3721;3.737,.5943,-.2665;-2.2575,-1.6167,1.3984;-2.7161,-2.2276,1.9787;-.5358,2.0578,-.2701;-1.4479,2.2635,-.5992;-3.0584,-.5698,-1.1409;-2.9967,-.9286,-.2419;-2.2352,-.8392,-1.5575;1.9632,3.1492,-.3098;1.0141,2.9104,-.3551;2.0282,3.8426,.3496;-3.0349,2.1345,-1.1067;-3.1639,1.1596,-1.1299;-3.2659,2.4559,-1.9795; -934.26976352 943.27843670 -1877.54820023 -3174.31128685 1296.76308663 -1862.89044925 928.62068573 2.00608330 55.999975147184 55.999975147184 111.999950294367 -59.251282860134 -5.083222301971 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16 17 18 17 23 18 25 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011701632 -934.179840687053 -9.53200 8.67762 -0.85438 16.10678 -15.37650 0.73027 4.39702 -4.18608 0.21094 1.14357 2.90673 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 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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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 943.2133616313 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 1.939e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.025 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 4 195.8014096 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.747970 -0.347630 -0.413105 -0.388190 -0.808108 0.521952 0.502719 0.471012 0.452404 -0.878265 0.451233 -0.872610 0.469208 0.455275 0.444995 -0.865993 0.442285 -0.920060 0.472480 -0.866178 0.451518 0.437389 -0.865402 0.465378 0.429086 -0.871635 0.458175 0.424098 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2520 9.3476 9.4131 9.3882 8.8081 0.4780 0.4973 0.5290 0.5476 8.8783 0.5488 8.8726 0.5308 0.5447 0.5550 8.8660 0.5577 8.9201 0.5275 8.8662 0.5485 0.5626 8.8654 0.5346 0.5709 8.8716 0.5418 0.5759 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7480 -0.3476 -0.4131 -0.3882 -0.8081 0.5220 0.5027 0.4710 0.4524 -0.8783 0.4512 -0.8726 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17 23 18 25 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011699134 -934.179831296655 -9.53390 8.68699 -0.84691 16.08568 -15.35333 0.73235 4.40656 -4.19620 0.21036 1.13923 2.89569 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9077,-1.3963,-.2766;2.025,-1.8138,-.9366;.1258,-.5556,-1.109;.0919,-2.4436,.1598;1.3506,-.6384,.9479;2.1514,-.0021,.7881;.6116,-.1618,1.4839;-1.4861,-2.0927,1.0488;-.295,1.2374,-.721;-.5396,.5982,2.0742;-1.2975,-.0063,2.048;3.2223,.9526,.4633;2.8196,1.8009,.1408;-.6944,1.2664,1.3749;3.744,.5954,-.2605;-2.2598,-1.6229,1.3985;-2.7163,-2.2368,1.9775;-.5361,2.0573,-.2668;-1.4467,2.2644,-.5979;-3.058,-.5692,-1.1414;-2.9996,-.9318,-.244;-2.2323,-.8354,-1.5554;1.9647,3.1453,-.3185;1.0154,2.9075,-.3576;2.0332,3.8446,.3338;-3.0355,2.1367,-1.1048;-3.1658,1.1621,-1.1271;-3.2687,2.4574,-1.9772; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 943.2107852716 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 1.938e-02 Time for diagonalization 0.013 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 0.026 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 4 195.8014096 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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 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.747872 -0.347357 -0.413241 -0.388433 -0.807796 0.522012 0.502847 0.471050 0.452373 -0.878260 0.451249 -0.872613 0.469281 0.455252 0.444944 -0.866206 0.442167 -0.919981 0.472473 -0.866197 0.451503 0.437382 -0.865450 0.465373 0.429158 -0.871632 0.458161 0.424068 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2521 9.3474 9.4132 9.3884 8.8078 0.4780 0.4972 0.5289 0.5476 8.8783 0.5488 8.8726 0.5307 0.5447 0.5551 8.8662 0.5578 8.9200 0.5275 8.8662 0.5485 0.5626 8.8654 0.5346 0.5708 8.8716 0.5418 0.5759 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7479 -0.3474 -0.4132 -0.3884 -0.8078 0.5220 0.5028 0.4711 0.4524 -0.8783 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16 17 18 17 23 18 25 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011698180 -934.179835670004 -9.52584 8.68596 -0.83988 16.08006 -15.34719 0.73286 4.39339 -4.18559 0.20781 1.13387 2.88208 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9077,-1.3963,-.2766;2.025,-1.8138,-.9366;.1258,-.5556,-1.109;.0919,-2.4436,.1598;1.3506,-.6384,.9479;2.1514,-.0021,.7881;.6116,-.1618,1.4839;-1.4861,-2.0927,1.0488;-.295,1.2374,-.721;-.5396,.5982,2.0742;-1.2975,-.0063,2.048;3.2223,.9526,.4633;2.8196,1.8009,.1408;-.6944,1.2664,1.3749;3.744,.5954,-.2605;-2.2598,-1.6229,1.3985;-2.7163,-2.2368,1.9775;-.5361,2.0573,-.2668;-1.4467,2.2644,-.5979;-3.058,-.5692,-1.1414;-2.9996,-.9318,-.244;-2.2323,-.8354,-1.5554;1.9647,3.1453,-.3185;1.0154,2.9075,-.3576;2.0332,3.8446,.3338;-3.0355,2.1367,-1.1048;-3.1658,1.1621,-1.1271;-3.2687,2.4574,-1.9772; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 943.2107852716 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 1.938e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.038 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9077,-1.3963,-.2766;2.025,-1.8138,-.9366;.1258,-.5556,-1.109;.0919,-2.4436,.1598;1.3506,-.6384,.9479;2.1514,-.0021,.7881;.6116,-.1618,1.4839;-1.4861,-2.0927,1.0488;-.295,1.2374,-.721;-.5396,.5982,2.0742;-1.2975,-.0063,2.048;3.2223,.9526,.4633;2.8196,1.8009,.1408;-.6944,1.2664,1.3749;3.744,.5954,-.2605;-2.2598,-1.6229,1.3985;-2.7163,-2.2368,1.9775;-.5361,2.0573,-.2668;-1.4467,2.2644,-.5979;-3.058,-.5692,-1.1414;-2.9996,-.9318,-.244;-2.2323,-.8354,-1.5554;1.9647,3.1453,-.3185;1.0154,2.9075,-.3576;2.0332,3.8446,.3338;-3.0355,2.1367,-1.1048;-3.1658,1.1621,-1.1271;-3.2687,2.4574,-1.9772; -934.26975831 943.21078527 -1877.48054358 -3174.17654652 1296.69600294 -1862.89119520 928.62143689 2.00608248 55.999974883227 55.999974883227 111.999949766455 -59.251370835347 -5.083182135944 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