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;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7845,1.719,1.0725;1.5695,.9763,1.2833;.8783,2.1654,.1596;2.5306,-.6075,.8286;2.356,-1.6181,-.5642;1.5138,-1.2841,-.908;-1.2225,.0715,.9581;-.0686,1.192,1.0491;2.2036,-2.5483,-.3882;-2.103,.2997,1.266;2.3662,-.043,1.6224;1.804,-.6042,2.205;.3727,-1.467,2.812;-.3239,-1.0154,2.3093;.2869,-2.3887,2.5615;.8438,2.819,-1.2159;.0782,2.4927,-1.7491;.777,3.776,-1.2018;-1.2621,1.9376,-2.6373;-1.7803,1.3185,-2.1056;-.9076,1.3932,-3.3444;-1.2736,-.7202,-.2952;-.0953,-.4252,-1.0223;-1.3181,-2.0739,-.0217;-2.3774,-.3191,-1.0597; 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 817.8251534098 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 2.030e-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 0.020 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 4 179.80200959999996 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41.5813 45.1353 45.7050 45.8734 46.5345 46.9165 47.2317 47.3005 47.5787 47.6848 47.8019 47.8446 47.9358 48.0191 48.2612 48.2860 48.4525 48.5619 48.8999 49.0400 49.0890 49.2896 49.9902 50.3614 50.6325 50.9486 51.3154 51.4961 52.4821 52.8283 53.2526 53.8309 54.4590 55.3849 56.1028 61.4549 65.1050 65.8673 66.4899 66.7498 67.7503 68.6342 69.1627 69.7337 70.7746 72.1421 72.7066 72.7848 73.3902 73.7970 74.6468 74.8817 77.5110 79.2714 83.5533 88.3101 88.8863 89.2612 270.3847 687.8583 689.2868 690.6829 692.5863 695.0478 695.2227 698.1110 890.2667 891.6109 899.4559 -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 -0.902530 0.500883 0.498616 0.468896 -0.853920 0.467193 -0.779569 0.497755 0.428297 0.450545 -0.895924 0.462732 -0.854313 0.460229 0.429810 -0.872140 0.470654 0.434867 -0.846644 0.470813 0.437738 0.721239 -0.420962 -0.374837 -0.399428 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 8.9025 0.4991 0.5014 0.5311 8.8539 0.5328 8.7796 0.5022 0.5717 0.5495 8.8959 0.5373 8.8543 0.5398 0.5702 8.8721 0.5293 0.5651 8.8466 0.5292 0.5623 4.2788 9.4210 9.3748 9.3994 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 -0.9025 0.5009 0.4986 0.4689 -0.8539 0.4672 -0.7796 0.4978 0.4283 0.4505 -0.8959 0.4627 -0.8543 0.4602 0.4298 -0.8721 0.4707 0.4349 -0.8466 0.4708 0.4377 0.7212 -0.4210 -0.3748 -0.3994 1.6792 0.7633 0.7797 0.8064 1.6878 0.7955 1.8627 0.7772 0.7980 0.7775 1.6866 0.8103 1.6856 0.8012 0.7984 1.6780 0.8039 0.7922 1.7066 0.7880 0.7900 3.6338 0.9853 1.0365 1.0139 1.6792 0.7633 0.7797 0.8064 1.6878 0.7955 1.8627 0.7772 0.7980 0.7775 1.6866 0.8103 1.6856 0.8012 0.7984 1.6780 0.8039 0.7922 1.7066 0.7880 0.7900 3.6338 0.9853 1.0365 1.0139 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 0.4503 0.5581 0.5960 0.3126 0.2168 0.1552 0.6489 0.6981 0.7978 0.1748 0.7674 0.7869 0.6633 0.1454 0.7028 0.7958 0.6371 0.7908 0.1631 0.7121 0.7904 0.8386 0.9981 0.9052 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010212173 -857.899301192372 11.17048 -11.28208 -0.11160 8.12363 -7.62973 0.49391 4.46765 -4.60724 -0.13959 0.52525 1.33507 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;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7846,1.7196,1.0727;1.5698,.978,1.2862;.8788,2.1631,.1584;2.5298,-.6065,.8275;2.3565,-1.6167,-.5656;1.5132,-1.2854,-.9079;-1.2229,.0719,.9584;-.0683,1.1921,1.0507;2.2075,-2.5479,-.3909;-2.1037,.2999,1.2662;2.3652,-.0437,1.6222;1.8023,-.6059,2.2029;.3707,-1.4658,2.8136;-.3231,-1.0151,2.3066;.2869,-2.3882,2.563;.8438,2.8188,-1.2157;.0783,2.4928,-1.749;.7776,3.7756,-1.2019;-1.2617,1.9369,-2.6371;-1.78,1.3183,-2.1051;-.9071,1.392,-3.3438;-1.2739,-.72,-.2947;-.0955,-.4248,-1.0216;-1.3188,-2.0736,-.0211;-2.3773,-.3188,-1.0598; 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 817.8497715991 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 2.029e-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 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7846,1.7196,1.0727;1.5698,.978,1.2862;.8788,2.1631,.1584;2.5298,-.6065,.8275;2.3565,-1.6167,-.5656;1.5132,-1.2854,-.9079;-1.2229,.0719,.9584;-.0683,1.1921,1.0507;2.2075,-2.5479,-.3909;-2.1037,.2999,1.2662;2.3652,-.0437,1.6222;1.8023,-.6059,2.2029;.3707,-1.4658,2.8136;-.3231,-1.0151,2.3066;.2869,-2.3882,2.563;.8438,2.8188,-1.2157;.0783,2.4928,-1.749;.7776,3.7756,-1.2019;-1.2617,1.9369,-2.6371;-1.78,1.3183,-2.1051;-.9071,1.392,-3.3438;-1.2739,-.72,-.2947;-.0955,-.4248,-1.0216;-1.3188,-2.0736,-.0211;-2.3773,-.3188,-1.0598; -857.97871588 817.84977160 -1675.82848748 -2819.12709919 1143.29861170 -1710.77828859 852.79957271 2.00607311 50.999933168120 50.999933168120 101.999866336239 -54.238859782878 -4.636453433002 -58.875313215879 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7846,1.7196,1.0727;1.5698,.978,1.2862;.8788,2.1631,.1584;2.5298,-.6065,.8275;2.3565,-1.6167,-.5656;1.5132,-1.2854,-.9079;-1.2229,.0719,.9584;-.0683,1.1921,1.0507;2.2075,-2.5479,-.3909;-2.1037,.2999,1.2662;2.3652,-.0437,1.6222;1.8023,-.6059,2.2029;.3707,-1.4658,2.8136;-.3231,-1.0151,2.3066;.2869,-2.3882,2.563;.8438,2.8188,-1.2157;.0783,2.4928,-1.749;.7776,3.7756,-1.2019;-1.2617,1.9369,-2.6371;-1.78,1.3183,-2.1051;-.9071,1.392,-3.3438;-1.2739,-.72,-.2947;-.0955,-.4248,-1.0216;-1.3188,-2.0736,-.0211;-2.3773,-.3188,-1.0598; 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 817.8497715991 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 2.029e-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 0.007 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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