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:.5651,-1.686,.1057;-.2802,-1.1127,-.862;.0745,-2.885,.5331;1.8568,-1.8009,-.4326;.6628,-.7744,1.3032;1.0553,.158,1.1636;-.1919,-.7461,1.8968;-2.8332,2.7757,1.0701;.0188,2.2453,-1.4849;-1.4574,-.7209,2.6068;-1.635,-1.5831,2.9914;1.6647,1.5322,.8864;1.0127,2.1017,.4335;-2.1482,-.5791,1.8938;2.3652,1.3809,.2356;-2.7793,2.3431,.2162;-1.8859,2.5368,-.1235;-.1972,2.8362,-.7095;-.0566,3.737,-1.0092;.5304,1.1792,-2.5987;1.4609,.9837,-2.3914;.0713,.3568,-2.3946;2.9889,.4269,-1.454;3.8596,.3138,-1.8403;2.704,-.4524,-1.1459;-3.0645,-.3207,.6094;-3.0357,.6426,.4141;-2.6299,-.7524,-.1314; 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 943.5721697441 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 1.996e-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 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:.5651,-1.686,.1057;-.2802,-1.1127,-.862;.0745,-2.885,.5331;1.8568,-1.8009,-.4326;.6628,-.7744,1.3032;1.0553,.158,1.1636;-.1919,-.7461,1.8968;-2.8332,2.7757,1.0701;.0188,2.2453,-1.4849;-1.4574,-.7209,2.6068;-1.635,-1.5831,2.9914;1.6647,1.5322,.8864;1.0127,2.1017,.4335;-2.1482,-.5791,1.8938;2.3652,1.3809,.2356;-2.7793,2.3431,.2162;-1.8859,2.5368,-.1235;-.1972,2.8362,-.7095;-.0566,3.737,-1.0092;.5304,1.1792,-2.5987;1.4609,.9837,-2.3914;.0713,.3568,-2.3946;2.9889,.4269,-1.454;3.8596,.3138,-1.8403;2.704,-.4524,-1.1459;-3.0645,-.3207,.6094;-3.0357,.6426,.4141;-2.6299,-.7524,-.1314; -934.26919625 943.57216974 -1877.84136599 -3175.12543333 1297.28406733 -1862.89352153 928.62432528 2.00607875 55.999940955571 55.999940955571 111.999881911142 -59.252694602672 -5.082882273783 -64.335576876455 0 1 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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 0.736285 -0.407556 -0.350061 -0.395372 -0.808984 0.510219 0.518963 0.423431 0.471060 -0.875052 0.440106 -0.880859 0.457216 0.473178 0.447441 -0.862992 0.455478 -0.884001 0.435313 -0.871242 0.452404 0.450838 -0.876934 0.440335 0.475735 -0.877742 0.463311 0.439484 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 4.2637 9.4076 9.3501 9.3954 8.8090 0.4898 0.4810 0.5766 0.5289 8.8751 0.5599 8.8809 0.5428 0.5268 0.5526 8.8630 0.5445 8.8840 0.5647 8.8712 0.5476 0.5492 8.8769 0.5597 0.5243 8.8777 0.5367 0.5605 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 0.7363 -0.4076 -0.3501 -0.3954 -0.8090 0.5102 0.5190 0.4234 0.4711 -0.8751 0.4401 -0.8809 0.4572 0.4732 0.4474 -0.8630 0.4555 -0.8840 0.4353 -0.8712 0.4524 0.4508 -0.8769 0.4403 0.4757 -0.8777 0.4633 0.4395 3.6076 0.9999 1.0628 1.0189 1.8201 0.7649 0.7512 0.8008 0.8033 1.6874 0.7890 1.6877 0.8126 0.8017 0.8104 1.6671 0.8111 1.6873 0.7923 1.6882 0.8133 0.7985 1.6820 0.7900 0.7878 1.6739 0.8086 0.7986 3.6076 0.9999 1.0628 1.0189 1.8201 0.7649 0.7512 0.8008 0.8033 1.6874 0.7890 1.6877 0.8126 0.8017 0.8104 1.6671 0.8111 1.6873 0.7923 1.6882 0.8133 0.7985 1.6820 0.7900 0.7878 1.6739 0.8086 0.7986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8893 1.0283 0.8664 0.7351 0.1109 0.5316 0.4979 0.2247 0.2474 0.8013 0.6058 0.1941 0.7859 0.6016 0.6814 0.7273 0.1287 0.1974 0.6881 0.1497 0.1219 0.7898 0.7014 0.7488 0.1114 0.7871 0.6690 0.6588 0.7738 0 1 0 2 0 3 0 4 3 24 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 11 12 11 14 12 17 13 25 15 16 15 26 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011501869 -934.181647484768 -4.23614 5.15778 0.92164 19.66145 -17.89761 1.76384 0.24204 -0.58615 -0.34411 2.01964 5.13353 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:.5627,-1.6885,.1068;-.285,-1.1211,-.8621;.0768,-2.8878,.5383;1.8537,-1.8018,-.4353;.6621,-.7748,1.303;1.0562,.1565,1.164;-.1928,-.7446,1.8962;-2.8333,2.7772,1.0694;.0217,2.2478,-1.4876;-1.4571,-.7208,2.6067;-1.6344,-1.5848,2.9871;1.665,1.5312,.8859;1.0127,2.1009,.4336;-2.1487,-.5758,1.895;2.366,1.3818,.2354;-2.779,2.3437,.2161;-1.8862,2.5386,-.124;-.1983,2.8347,-.7097;-.0576,3.7371,-1.0052;.5297,1.1785,-2.5985;1.4607,.9827,-2.3938;.0717,.355,-2.3968;2.9893,.4293,-1.4537;3.861,.3189,-1.8376;2.7056,-.4502,-1.1465;-3.0644,-.3209,.6095;-3.0362,.6431,.416;-2.6256,-.7494,-.1304; 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 943.4090431985 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 2.000e-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 0.025 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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17 13 25 15 16 15 26 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011497777 -934.181661798122 -4.21251 5.14351 0.93100 19.70283 -17.92107 1.78176 0.23362 -0.58256 -0.34894 2.04039 5.18626 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:.5598,-1.6912,.1072;-.2912,-1.1276,-.8604;.0776,-2.8901,.5437;1.8501,-1.8023,-.4385;.661,-.7752,1.302;1.0567,.1551,1.1633;-.194,-.7437,1.8954;-2.8321,2.7799,1.0691;.0167,2.244,-1.4862;-1.4571,-.72,2.6063;-1.6316,-1.5856,2.9845;1.6661,1.5305,.8864;1.0124,2.0988,.4345;-2.149,-.5775,1.8943;2.3662,1.3814,.2348;-2.7791,2.3456,.2162;-1.886,2.5384,-.1248;-.198,2.8342,-.7088;-.0569,3.7356,-1.0072;.5297,1.1789,-2.5984;1.4607,.9833,-2.394;.0721,.3548,-2.3985;2.9912,.4327,-1.453;3.864,.3246,-1.8347;2.7078,-.4472,-1.1475;-3.064,-.3192,.6097;-3.0354,.6448,.4156;-2.6216,-.7468,-.1287; 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 943.2522550081 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 2.003e-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 0.023 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 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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 0.736729 -0.406969 -0.349879 -0.396473 -0.809469 0.510061 0.518752 0.423402 0.471291 -0.874771 0.440227 -0.881025 0.457066 0.472973 0.447371 -0.863113 0.455452 -0.883994 0.435260 -0.870716 0.452592 0.450809 -0.876450 0.440580 0.475448 -0.877739 0.463122 0.439460 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 4.2633 9.4070 9.3499 9.3965 8.8095 0.4899 0.4812 0.5766 0.5287 8.8748 0.5598 8.8810 0.5429 0.5270 0.5526 8.8631 0.5445 8.8840 0.5647 8.8707 0.5474 0.5492 8.8764 0.5594 0.5246 8.8777 0.5369 0.5605 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 0.7367 -0.4070 -0.3499 -0.3965 -0.8095 0.5101 0.5188 0.4234 0.4713 -0.8748 0.4402 -0.8810 0.4571 0.4730 0.4474 -0.8631 0.4555 -0.8840 0.4353 -0.8707 0.4526 0.4508 -0.8764 0.4406 0.4754 -0.8777 0.4631 0.4395 3.6071 1.0007 1.0630 1.0173 1.8194 0.7653 0.7512 0.8008 0.8029 1.6879 0.7889 1.6874 0.8127 0.8019 0.8105 1.6669 0.8112 1.6874 0.7923 1.6886 0.8130 0.7982 1.6826 0.7898 0.7881 1.6741 0.8088 0.7989 3.6071 1.0007 1.0630 1.0173 1.8194 0.7653 0.7512 0.8008 0.8029 1.6879 0.7889 1.6874 0.8127 0.8019 0.8105 1.6669 0.8112 1.6874 0.7923 1.6886 0.8130 0.7982 1.6826 0.7898 0.7881 1.6741 0.8088 0.7989 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8904 1.0285 0.8658 0.7342 0.1100 0.5321 0.4975 0.2245 0.2480 0.8013 0.6058 0.1936 0.7857 0.6014 0.6818 0.7271 0.1284 0.1979 0.6878 0.1497 0.1222 0.7898 0.7016 0.7496 0.1110 0.7868 0.6703 0.6591 0.7732 0 1 0 2 0 3 0 4 3 24 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 11 12 11 14 12 17 13 25 15 16 15 26 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011496818 -934.181664617720 -4.18499 5.12322 0.93823 19.72350 -17.94245 1.78105 0.22000 -0.57939 -0.35938 2.04489 5.19769 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:.5579,-1.6913,.1062;-.2946,-1.1265,-.8593;.0753,-2.8896,.544;1.8476,-1.8023,-.4407;.6604,-.7752,1.3007;1.0574,.1545,1.1624;-.1943,-.7432,1.8949;-2.8326,2.7805,1.0688;.0183,2.2429,-1.4864;-1.4566,-.7205,2.6066;-1.6306,-1.5874,2.9823;1.6668,1.5307,.8864;1.013,2.0987,.4344;-2.1489,-.5759,1.8953;2.3666,1.3812,.2346;-2.7793,2.3459,.2159;-1.886,2.5384,-.1246;-.199,2.8327,-.7096;-.057,3.7341,-1.0071;.5281,1.1756,-2.5979;1.4598,.9834,-2.3932;.0723,.351,-2.396;2.9923,.4347,-1.4527;3.8663,.3285,-1.8328;2.7101,-.4457,-1.1476;-3.0626,-.3187,.6098;-3.0356,.6452,.416;-2.6189,-.7454,-.1285; 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 943.3590869912 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 2.003e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 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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17 13 25 15 16 15 26 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011500487 -934.181674366393 -4.15797 5.10645 0.94848 19.72330 -17.94101 1.78229 0.22649 -0.58476 -0.35827 2.05050 5.21195 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:.5551,-1.6905,.1047;-.2995,-1.126,-.8595;.0727,-2.8889,.5425;1.8436,-1.8015,-.4441;.6593,-.7747,1.2992;1.0568,.1547,1.1612;-.1947,-.7428,1.8949;-2.8331,2.7815,1.0684;.0175,2.2402,-1.4859;-1.4559,-.7215,2.6073;-1.6296,-1.5899,2.9799;1.6683,1.531,.8866;1.0146,2.0994,.4351;-2.1483,-.5743,1.8963;2.3679,1.382,.2344;-2.7796,2.3467,.2157;-1.886,2.5389,-.1246;-.1993,2.8306,-.7099;-.0575,3.7317,-1.0083;.5271,1.1712,-2.5961;1.4594,.9808,-2.3935;.0725,.3461,-2.393;2.9945,.4377,-1.4503;3.8692,.3338,-1.8295;2.7127,-.4442,-1.1491;-3.0609,-.3181,.6101;-3.0354,.646,.4171;-2.6153,-.7437,-.1278; 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 943.5163221841 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 2.004e-02 Time for diagonalization 0.025 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 0.051 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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0.580000 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 943.7122212876 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 2.005e-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 0.018 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 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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 0.736633 -0.407347 -0.350102 -0.395593 -0.809633 0.509820 0.518657 0.423204 0.471265 -0.874482 0.440389 -0.880927 0.456704 0.472984 0.447263 -0.863076 0.455526 -0.883922 0.435131 -0.871181 0.452164 0.451693 -0.875480 0.440802 0.474920 -0.878362 0.463101 0.439851 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 4.2634 9.4073 9.3501 9.3956 8.8096 0.4902 0.4813 0.5768 0.5287 8.8745 0.5596 8.8809 0.5433 0.5270 0.5527 8.8631 0.5445 8.8839 0.5649 8.8712 0.5478 0.5483 8.8755 0.5592 0.5251 8.8784 0.5369 0.5601 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 0.7366 -0.4073 -0.3501 -0.3956 -0.8096 0.5098 0.5187 0.4232 0.4713 -0.8745 0.4404 -0.8809 0.4567 0.4730 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15 26 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011511901 -934.181692866593 -4.06861 5.04366 0.97505 19.70783 -17.92324 1.78459 0.26920 -0.62224 -0.35304 2.06400 5.24628 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:.5489,-1.6881,.1006;-.3107,-1.124,-.861;.0677,-2.8871,.5384;1.8345,-1.798,-.4528;.6568,-.7736,1.2955;1.0563,.155,1.1589;-.1956,-.7425,1.8943;-2.8329,2.7853,1.0685;.0157,2.2339,-1.4852;-1.4543,-.7244,2.6085;-1.6265,-1.5948,2.977;1.6697,1.5314,.8869;1.0162,2.0998,.4353;-2.1469,-.5753,1.898;2.3694,1.3823,.2346;-2.7804,2.3491,.2164;-1.8866,2.5394,-.1246;-.1999,2.8276,-.7114;-.059,3.7274,-1.0143;.525,1.1616,-2.5943;1.4587,.9765,-2.3942;.0741,.3364,-2.383;3.0007,.4435,-1.4463;3.8772,.3425,-1.8218;2.7198,-.4392,-1.1482;-3.0577,-.3159,.612;-3.0335,.6483,.4192;-2.6104,-.7407,-.1251; 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 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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 2.004e-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 0.016 sec Total time needed 0.030 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 13 25 15 16 15 26 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011514757 -934.181697765007 -4.05030 5.02691 0.97660 19.70012 -17.91658 1.78355 0.27967 -0.63337 -0.35370 2.06395 5.24615 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:.5489,-1.6881,.1006;-.3107,-1.124,-.861;.0677,-2.8871,.5384;1.8345,-1.798,-.4528;.6568,-.7736,1.2955;1.0563,.155,1.1589;-.1956,-.7425,1.8943;-2.8329,2.7853,1.0685;.0157,2.2339,-1.4852;-1.4543,-.7244,2.6085;-1.6265,-1.5948,2.977;1.6697,1.5314,.8869;1.0162,2.0998,.4353;-2.1469,-.5753,1.898;2.3694,1.3823,.2346;-2.7804,2.3491,.2164;-1.8866,2.5394,-.1246;-.1999,2.8276,-.7114;-.059,3.7274,-1.0143;.525,1.1616,-2.5943;1.4587,.9765,-2.3942;.0741,.3364,-2.383;3.0007,.4435,-1.4463;3.8772,.3425,-1.8218;2.7198,-.4392,-1.1482;-3.0577,-.3159,.612;-3.0335,.6483,.4192;-2.6104,-.7407,-.1251; 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 943.7874982323 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 2.004e-02 Time for diagonalization 0.021 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 0.033 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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