Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:-.0092,2.2275,.8361;.6466,1.9024,1.5444;.5179,2.2766,-.1034;2.26,.7405,1.7818;2.7072,.0309,.073;1.9333,-.5456,-.0391;-1.5066,.1882,.4363;-.6831,1.4727,.727;3.482,-.5156,-.0704;-2.3818,.1948,.8335;1.65,1.1136,2.4429;1.1446,.3555,2.7605;-.815,.9218,-2.5687;-.6734,.0014,-2.8655;-1.4078,.822,-1.8161;1.1495,2.1538,-1.3259;1.8888,1.5444,-1.1941;.4905,1.6926,-1.9196;-.5792,-1.8253,-2.9052;-1.4473,-2.2302,-2.874;-.2268,-1.9395,-2.0166;-.8302,-1.1004,.6807;-.3119,-1.162,1.9747;-1.6633,-2.163,.422;.2768,-1.1498,-.2319; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 827.5481295349 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 2.021e-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 0.014 sec Total time needed 0.024 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:-.0092,2.2275,.8361;.6466,1.9024,1.5444;.5179,2.2766,-.1034;2.26,.7405,1.7818;2.7072,.0309,.073;1.9333,-.5456,-.0391;-1.5066,.1882,.4363;-.6831,1.4727,.727;3.482,-.5156,-.0704;-2.3818,.1948,.8335;1.65,1.1136,2.4429;1.1446,.3555,2.7605;-.815,.9218,-2.5687;-.6734,.0014,-2.8655;-1.4078,.822,-1.8161;1.1495,2.1538,-1.3259;1.8888,1.5444,-1.1941;.4905,1.6926,-1.9196;-.5792,-1.8253,-2.9052;-1.4473,-2.2302,-2.874;-.2268,-1.9395,-2.0166;-.8302,-1.1004,.6807;-.3119,-1.162,1.9747;-1.6633,-2.163,.422;.2768,-1.1498,-.2319; -857.98089940 827.54812953 -1685.52902893 -2837.91419964 1152.38517071 -1710.76036316 852.77946377 2.00609939 51.000106772956 51.000106772956 102.000213545913 -54.232306111836 -4.635742024329 -58.868048136165 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 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46.2399 46.6594 46.9265 47.3339 47.4718 47.5105 47.6046 47.7086 47.7565 47.9253 48.1452 48.2456 48.4504 48.5757 48.7245 48.9529 48.9731 49.0868 49.2826 49.5858 49.8247 50.7347 50.8147 51.4671 51.8195 52.6988 53.0993 53.1569 53.8078 55.2018 56.8003 61.5619 64.9652 65.5909 66.3376 66.6758 67.3985 68.0318 68.3855 68.8491 70.5143 71.6904 72.2735 72.6676 72.9712 73.6010 73.8387 74.6068 76.7179 78.9904 83.5200 87.6507 88.8849 89.2996 270.3348 687.5539 688.9649 691.0184 692.1810 693.8395 694.9319 697.6830 889.7925 891.6504 899.1598 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.888136 0.488049 0.494284 0.455480 -0.873453 0.467963 -0.765535 0.498027 0.440027 0.451844 -0.856000 0.454914 -0.872218 0.456157 0.433188 -0.881745 0.449860 0.475738 -0.842597 0.431087 0.456576 0.718228 -0.390270 -0.367868 -0.433602 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8881 0.5120 0.5057 0.5445 8.8735 0.5320 8.7655 0.5020 0.5600 0.5482 8.8560 0.5451 8.8722 0.5438 0.5668 8.8817 0.5501 0.5243 8.8426 0.5689 0.5434 4.2818 9.3903 9.3679 9.4336 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8881 0.4880 0.4943 0.4555 -0.8735 0.4680 -0.7655 0.4980 0.4400 0.4518 -0.8560 0.4549 -0.8722 0.4562 0.4332 -0.8817 0.4499 0.4757 -0.8426 0.4311 0.4566 0.7182 -0.3903 -0.3679 -0.4336 1.6977 0.7913 0.7740 0.8090 1.6794 0.7953 1.8733 0.7783 0.7901 0.7746 1.7175 0.7931 1.6810 0.8149 0.8105 1.6925 0.8060 0.8006 1.6934 0.7960 0.7971 3.6297 1.0205 1.0439 0.9750 1.6977 0.7913 0.7740 0.8090 1.6794 0.7953 1.8733 0.7783 0.7901 0.7746 1.7175 0.7931 1.6810 0.8149 0.8105 1.6925 0.8060 0.8006 1.6934 0.7960 0.7971 3.6297 1.0205 1.0439 0.9750 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 0.5698 0.4822 0.5672 0.2217 0.2916 0.1085 0.7002 0.6827 0.7882 0.1033 0.2038 0.7662 0.8207 0.7490 0.6850 0.7653 0.1839 0.1307 0.7329 0.6146 0.7962 0.7303 0.9424 1.0055 0.7628 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 5 24 6 7 6 9 6 21 10 11 12 13 12 14 12 17 13 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010681187 -857.900059911870 7.14614 -6.66008 0.48606 11.17108 -11.45710 -0.28603 -7.24208 7.31146 0.06938 0.56823 1.44432 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:-.0093,2.2273,.8352;.6477,1.9029,1.5429;.5163,2.2763,-.1051;2.26,.7413,1.7813;2.7063,.0312,.0733;1.9329,-.5459,-.0385;-1.5067,.1871,.438;-.6826,1.4722,.7282;3.4816,-.515,-.0696;-2.3824,.1934,.8339;1.6502,1.1145,2.4427;1.1456,.3564,2.7615;-.8145,.9226,-2.5692;-.6757,.0018,-2.8657;-1.4085,.8249,-1.8174;1.1507,2.1529,-1.3264;1.8893,1.5426,-1.1936;.4916,1.6928,-1.921;-.5788,-1.8243,-2.9067;-1.4481,-2.2291,-2.8735;-.2239,-1.9391,-2.0184;-.83,-1.1015,.6819;-.313,-1.1641,1.9764;-1.6639,-2.1636,.4222;.277,-1.1503,-.23; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 827.4357533983 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 2.022e-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 0.014 sec Total time needed 0.024 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:-.0093,2.2273,.8352;.6477,1.9029,1.5429;.5163,2.2763,-.1051;2.26,.7413,1.7813;2.7063,.0312,.0733;1.9329,-.5459,-.0385;-1.5067,.1871,.438;-.6826,1.4722,.7282;3.4816,-.515,-.0696;-2.3824,.1934,.8339;1.6502,1.1145,2.4427;1.1456,.3564,2.7615;-.8145,.9226,-2.5692;-.6757,.0018,-2.8657;-1.4085,.8249,-1.8174;1.1507,2.1529,-1.3264;1.8893,1.5426,-1.1936;.4916,1.6928,-1.921;-.5788,-1.8243,-2.9067;-1.4481,-2.2291,-2.8735;-.2239,-1.9391,-2.0184;-.83,-1.1015,.6819;-.313,-1.1641,1.9764;-1.6639,-2.1636,.4222;.277,-1.1503,-.23; -857.98086258 827.43575340 -1685.41661598 -2837.69568046 1152.27906449 -1710.75780232 852.77693974 2.00610233 51.000105557486 51.000105557486 102.000211114972 -54.231962263947 -4.635689841126 -58.867652105073 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 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46.2398 46.6625 46.9274 47.3313 47.4701 47.5116 47.6042 47.7067 47.7570 47.9254 48.1439 48.2472 48.4505 48.5739 48.7242 48.9549 48.9746 49.0894 49.2792 49.5866 49.8183 50.7370 50.8112 51.4693 51.8235 52.6952 53.0973 53.1565 53.8079 55.2054 56.8029 61.5626 64.9664 65.5872 66.3294 66.6738 67.3927 68.0340 68.3787 68.8515 70.5158 71.6944 72.2685 72.6273 72.9794 73.6010 73.8447 74.6087 76.7144 78.9846 83.5192 87.6639 88.8892 89.2944 270.3435 687.5434 688.9514 691.0177 692.1810 693.8381 694.9282 697.6827 889.8011 891.6512 899.1627 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.888105 0.488048 0.494257 0.455525 -0.873424 0.468031 -0.765627 0.498040 0.440064 0.451747 -0.855960 0.454927 -0.872240 0.456168 0.433071 -0.881862 0.449895 0.475837 -0.842346 0.431136 0.456485 0.718040 -0.390260 -0.368189 -0.433257 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8881 0.5120 0.5057 0.5445 8.8734 0.5320 8.7656 0.5020 0.5599 0.5483 8.8560 0.5451 8.8722 0.5438 0.5669 8.8819 0.5501 0.5242 8.8423 0.5689 0.5435 4.2820 9.3903 9.3682 9.4333 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8881 0.4880 0.4943 0.4555 -0.8734 0.4680 -0.7656 0.4980 0.4401 0.4517 -0.8560 0.4549 -0.8722 0.4562 0.4331 -0.8819 0.4499 0.4758 -0.8423 0.4311 0.4565 0.7180 -0.3903 -0.3682 -0.4333 1.6977 0.7913 0.7740 0.8089 1.6796 0.7952 1.8730 0.7784 0.7901 0.7746 1.7175 0.7930 1.6808 0.8149 0.8106 1.6924 0.8061 0.8005 1.6937 0.7960 0.7971 3.6300 1.0205 1.0435 0.9754 1.6977 0.7913 0.7740 0.8089 1.6796 0.7952 1.8730 0.7784 0.7901 0.7746 1.7175 0.7930 1.6808 0.8149 0.8106 1.6924 0.8061 0.8005 1.6937 0.7960 0.7971 3.6300 1.0205 1.0435 0.9754 -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 0.5697 0.4822 0.5673 0.2217 0.2917 0.1086 0.7001 0.6826 0.7882 0.1034 0.2038 0.7663 0.8207 0.7491 0.6848 0.7656 0.1836 0.1309 0.7327 0.6146 0.7961 0.7305 0.9426 1.0050 0.7635 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 5 24 6 7 6 9 6 21 10 11 12 13 12 14 12 17 13 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010677975 -857.900068528212 7.14787 -6.65959 0.48828 11.18112 -11.46473 -0.28361 -7.25295 7.31987 0.06692 0.56863 1.44533 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:-.0093,2.2271,.8328;.6453,1.9027,1.5432;.5196,2.2737,-.1056;2.2596,.7425,1.7797;2.7047,.0314,.074;1.9317,-.5465,-.0363;-1.5067,.1849,.4413;-.6828,1.4729,.7263;3.4805,-.5143,-.0681;-2.3831,.1906,.8355;1.6506,1.1168,2.4415;1.1476,.3593,2.764;-.8156,.9248,-2.5712;-.6767,.0034,-2.8656;-1.4096,.8292,-1.8195;1.152,2.1515,-1.3285;1.8903,1.5408,-1.1947;.4927,1.6916,-1.9229;-.5791,-1.8215,-2.9092;-1.449,-2.2268,-2.8722;-.2197,-1.9375,-2.0223;-.8297,-1.1038,.6843;-.3138,-1.1682,1.979;-1.6647,-2.1654,.4233;.2769,-1.1518,-.2267; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 827.2162152551 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 2.026e-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 0.012 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 4 179.80200959999996 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46.1501 46.2395 46.6654 46.9267 47.3291 47.4682 47.5093 47.6013 47.7013 47.7594 47.9275 48.1437 48.2420 48.4516 48.5675 48.7212 48.9551 48.9814 49.0928 49.2725 49.5878 49.8103 50.7356 50.7999 51.4678 51.8259 52.6953 53.0895 53.1550 53.8065 55.2066 56.8075 61.5662 64.9707 65.5864 66.3205 66.6698 67.3862 68.0362 68.3845 68.8542 70.5110 71.6904 72.2749 72.5832 72.9845 73.6087 73.8502 74.6079 76.7064 78.9928 83.5176 87.6788 88.8969 89.2889 270.3594 687.5300 688.9359 691.0191 692.1846 693.8363 694.9345 697.6825 889.8145 891.6503 899.1614 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.887982 0.488138 0.494124 0.455627 -0.873470 0.468149 -0.765716 0.497989 0.440140 0.451601 -0.855921 0.454894 -0.872041 0.456173 0.432868 -0.881700 0.449848 0.475717 -0.841753 0.431214 0.456172 0.717675 -0.390231 -0.368752 -0.432764 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8880 0.5119 0.5059 0.5444 8.8735 0.5319 8.7657 0.5020 0.5599 0.5484 8.8559 0.5451 8.8720 0.5438 0.5671 8.8817 0.5502 0.5243 8.8418 0.5688 0.5438 4.2823 9.3902 9.3688 9.4328 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8880 0.4881 0.4941 0.4556 -0.8735 0.4681 -0.7657 0.4980 0.4401 0.4516 -0.8559 0.4549 -0.8720 0.4562 0.4329 -0.8817 0.4498 0.4757 -0.8418 0.4312 0.4562 0.7177 -0.3902 -0.3688 -0.4328 1.6978 0.7911 0.7742 0.8089 1.6798 0.7951 1.8727 0.7786 0.7900 0.7748 1.7176 0.7929 1.6809 0.8149 0.8106 1.6926 0.8061 0.8006 1.6945 0.7959 0.7972 3.6306 1.0204 1.0426 0.9760 1.6978 0.7911 0.7742 0.8089 1.6798 0.7951 1.8727 0.7786 0.7900 0.7748 1.7176 0.7929 1.6809 0.8149 0.8106 1.6926 0.8061 0.8006 1.6945 0.7959 0.7972 3.6306 1.0204 1.0426 0.9760 -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 0.5696 0.4821 0.5676 0.2217 0.2919 0.1089 0.6997 0.6824 0.7881 0.1035 0.2036 0.7664 0.8211 0.7495 0.6845 0.7660 0.1837 0.1312 0.7326 0.6147 0.7960 0.7311 0.9431 1.0043 0.7644 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 5 24 6 7 6 9 6 21 10 11 12 13 12 14 12 17 13 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010672313 -857.900069044820 7.15359 -6.65710 0.49649 11.20030 -11.48224 -0.28194 -7.26711 7.33618 0.06907 0.57512 1.46184 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:-.0091,2.2269,.8323;.6475,1.9032,1.541;.5171,2.2744,-.1075;2.259,.7425,1.7797;2.7043,.0312,.0748;1.9312,-.5467,-.0355;-1.5066,.1842,.442;-.6824,1.4722,.7275;3.4801,-.5145,-.0673;-2.3829,.1896,.8363;1.6501,1.1171,2.4414;1.1471,.3599,2.7645;-.8156,.9254,-2.5716;-.6771,.0039,-2.8661;-1.4103,.8303,-1.8203;1.1528,2.1508,-1.3287;1.8901,1.5391,-1.1943;.4932,1.6921,-1.9237;-.5789,-1.8202,-2.9092;-1.4484,-2.225,-2.8717;-.2195,-1.9372,-2.0228;-.8296,-1.1045,.6848;-.3129,-1.1689,1.9792;-1.6645,-2.1662,.424;.2768,-1.1523,-.2264; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 827.2198150230 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 2.026e-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 0.017 sec Total time needed 0.027 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 4 179.80200959999996 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46.1530 46.2390 46.6664 46.9293 47.3279 47.4650 47.5115 47.6000 47.7023 47.7580 47.9208 48.1431 48.2433 48.4462 48.5665 48.7190 48.9552 48.9853 49.0929 49.2684 49.5888 49.8072 50.7350 50.8013 51.4693 51.8252 52.6930 53.0899 53.1548 53.8032 55.2036 56.8085 61.5698 64.9708 65.5921 66.3217 66.6720 67.3889 68.0398 68.3785 68.8551 70.5149 71.6953 72.2714 72.5990 72.9896 73.6099 73.8531 74.6093 76.7130 78.9817 83.5180 87.6786 88.8980 89.2919 270.3605 687.5285 688.9330 691.0204 692.1836 693.8366 694.9292 697.6805 889.8189 891.6499 899.1610 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.888019 0.488139 0.494141 0.455652 -0.873450 0.468179 -0.765722 0.498019 0.440148 0.451586 -0.855934 0.454908 -0.872062 0.456230 0.432832 -0.881814 0.449880 0.475744 -0.841888 0.431288 0.456249 0.717676 -0.390247 -0.368819 -0.432717 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 O H H H O H O H H H O H O H H O H H 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5695 0.4822 0.5676 0.2218 0.2918 0.1090 0.6996 0.6823 0.7881 0.1035 0.2036 0.7664 0.8212 0.7495 0.6845 0.7661 0.1836 0.1313 0.7325 0.6148 0.7960 0.7311 0.9430 1.0042 0.7644 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 5 24 6 7 6 9 6 21 10 11 12 13 12 14 12 17 13 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010672055 -857.900113348869 7.14965 -6.65506 0.49460 11.20665 -11.48740 -0.28075 -7.27167 7.33869 0.06702 0.57266 1.45558 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:-.009,2.2267,.8322;.6464,1.9028,1.5419;.5185,2.2741,-.1068;2.2587,.7431,1.7796;2.7044,.0306,.0753;1.9312,-.547,-.0356;-1.5063,.1842,.4414;-.6826,1.4722,.7261;3.4801,-.5151,-.0667;-2.3824,.1896,.8363;1.6496,1.117,2.4416;1.1469,.3592,2.7639;-.816,.9253,-2.5714;-.6781,.004,-2.867;-1.4106,.8296,-1.8199;1.1526,2.1509,-1.3288;1.8909,1.5402,-1.1961;.4928,1.6916,-1.923;-.5783,-1.8202,-2.9084;-1.4476,-2.2244,-2.8721;-.2211,-1.9359,-2.0213;-.8293,-1.1043,.6847;-.3124,-1.168,1.979;-1.6638,-2.1663,.4244;.2772,-1.1526,-.227; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 827.2722162568 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 2.025e-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 0.012 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 4 179.80200959999996 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F F F 8.8881 0.5119 0.5058 0.5443 8.8735 0.5318 8.7656 0.5020 0.5599 0.5484 8.8560 0.5451 8.8721 0.5438 0.5672 8.8818 0.5501 0.5242 8.8419 0.5688 0.5437 4.2822 9.3902 9.3687 9.4328 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8881 0.4881 0.4942 0.4557 -0.8735 0.4682 -0.7656 0.4980 0.4401 0.4516 -0.8560 0.4549 -0.8721 0.4562 0.4328 -0.8818 0.4499 0.4758 -0.8419 0.4312 0.4563 0.7178 -0.3902 -0.3687 -0.4328 1.6977 0.7911 0.7742 0.8089 1.6797 0.7951 1.8729 0.7785 0.7900 0.7748 1.7175 0.7929 1.6808 0.8149 0.8106 1.6925 0.8061 0.8005 1.6944 0.7959 0.7972 3.6305 1.0204 1.0427 0.9759 1.6977 0.7911 0.7742 0.8089 1.6797 0.7951 1.8729 0.7785 0.7900 0.7748 1.7175 0.7929 1.6808 0.8149 0.8106 1.6925 0.8061 0.8005 1.6944 0.7959 0.7972 3.6305 1.0204 1.0427 0.9759 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 0.5695 0.4822 0.5676 0.2219 0.2917 0.1090 0.6996 0.6823 0.7881 0.1036 0.2036 0.7664 0.8213 0.7494 0.6845 0.7661 0.1835 0.1313 0.7327 0.6148 0.7961 0.7310 0.9430 1.0043 0.7641 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 5 24 6 7 6 9 6 21 10 11 12 13 12 14 12 17 13 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010673351 -857.900059608875 7.14487 -6.65298 0.49190 11.20642 -11.48575 -0.27934 -7.27187 7.33802 0.06616 0.56953 1.44764 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:-.0091,2.2265,.8316;.6464,1.903,1.5415;.5186,2.2737,-.1073;2.2584,.7426,1.7794;2.704,.0305,.0754;1.9309,-.5474,-.0346;-1.506,.1835,.4419;-.6825,1.4719,.726;3.4798,-.5154,-.0657;-2.3823,.1887,.8365;1.6499,1.1178,2.4411;1.147,.3608,2.7648;-.8165,.9262,-2.5721;-.6776,.0045,-2.8663;-1.4111,.8309,-1.8206;1.1529,2.1506,-1.3294;1.8904,1.539,-1.1962;.4928,1.6921,-1.924;-.5792,-1.8187,-2.9087;-1.4481,-2.2239,-2.8703;-.219,-1.9354,-2.0227;-.8291,-1.105,.6849;-.3125,-1.1692,1.9794;-1.6638,-2.1668,.4241;.2775,-1.1531,-.2266; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 827.2370361649 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 2.026e-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 0.008 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 4 179.80200959999996 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46.2387 46.6667 46.9287 47.3291 47.4656 47.5100 47.6003 47.7025 47.7587 47.9220 48.1433 48.2415 48.4461 48.5672 48.7197 48.9531 48.9807 49.0937 49.2686 49.5870 49.8094 50.7345 50.8009 51.4670 51.8237 52.6958 53.0877 53.1543 53.8032 55.2047 56.8046 61.5710 64.9719 65.5962 66.3265 66.6734 67.3951 68.0413 68.3834 68.8572 70.5137 71.6938 72.2760 72.6141 72.9860 73.6161 73.8614 74.6093 76.7170 78.9856 83.5188 87.6723 88.8945 89.2910 270.3577 687.5345 688.9398 691.0245 692.1895 693.8396 694.9327 697.6804 889.8104 891.6503 899.1574 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.888086 0.488171 0.494200 0.455682 -0.873528 0.468195 -0.765613 0.498011 0.440123 0.451611 -0.855955 0.454911 -0.872065 0.456242 0.432756 -0.881770 0.449876 0.475726 -0.841892 0.431289 0.456258 0.717743 -0.390280 -0.368708 -0.432897 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8881 0.5118 0.5058 0.5443 8.8735 0.5318 8.7656 0.5020 0.5599 0.5484 8.8560 0.5451 8.8721 0.5438 0.5672 8.8818 0.5501 0.5243 8.8419 0.5687 0.5437 4.2823 9.3903 9.3687 9.4329 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8881 0.4882 0.4942 0.4557 -0.8735 0.4682 -0.7656 0.4980 0.4401 0.4516 -0.8560 0.4549 -0.8721 0.4562 0.4328 -0.8818 0.4499 0.4757 -0.8419 0.4313 0.4563 0.7177 -0.3903 -0.3687 -0.4329 1.6977 0.7911 0.7742 0.8089 1.6797 0.7951 1.8728 0.7785 0.7900 0.7748 1.7176 0.7929 1.6808 0.8149 0.8107 1.6925 0.8061 0.8006 1.6945 0.7958 0.7972 3.6305 1.0203 1.0427 0.9758 1.6977 0.7911 0.7742 0.8089 1.6797 0.7951 1.8728 0.7785 0.7900 0.7748 1.7176 0.7929 1.6808 0.8149 0.8107 1.6925 0.8061 0.8006 1.6945 0.7958 0.7972 3.6305 1.0203 1.0427 0.9758 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 0.5694 0.4823 0.5676 0.2219 0.2917 0.1091 0.6995 0.6822 0.7881 0.1036 0.2036 0.7664 0.8214 0.7495 0.6843 0.7662 0.1835 0.1314 0.7327 0.6148 0.7960 0.7310 0.9430 1.0044 0.7640 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 5 24 6 7 6 9 6 21 10 11 12 13 12 14 12 17 13 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010672556 -857.900063283942 7.14555 -6.65114 0.49442 11.21099 -11.49217 -0.28118 -7.27061 7.34048 0.06987 0.57305 1.45659 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:-.0091,2.2265,.8316;.6464,1.903,1.5415;.5186,2.2737,-.1073;2.2584,.7426,1.7794;2.704,.0305,.0754;1.9309,-.5474,-.0346;-1.506,.1835,.4419;-.6825,1.4719,.726;3.4798,-.5154,-.0657;-2.3823,.1887,.8365;1.6499,1.1178,2.4411;1.147,.3608,2.7648;-.8165,.9262,-2.5721;-.6776,.0045,-2.8663;-1.4111,.8309,-1.8206;1.1529,2.1506,-1.3294;1.8904,1.539,-1.1962;.4928,1.6921,-1.924;-.5792,-1.8187,-2.9087;-1.4481,-2.2239,-2.8703;-.219,-1.9354,-2.0227;-.8291,-1.105,.6849;-.3125,-1.1692,1.9794;-1.6638,-2.1668,.4241;.2775,-1.1531,-.2266; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 827.2370361649 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 2.026e-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 0.014 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 4 179.80200959999996 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