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:.3697,2.3034,.2058;.7517,1.942,1.1301;1.0752,2.1094,-.4897;1.9068,.6214,1.862;2.7303,-.4316,.844;2.1537,-1.1354,.5047;-1.4792,.756,-.4971;-.446,1.7168,-.0465;2.9647,.0885,.0678;-2.2993,1.1708,-.7773;1.312,1.3082,2.2666;.5861,.8052,2.653;1.0159,-2.299,-.5626;1.1832,-3.2431,-.589;.0784,-2.1907,-.3222;2.107,1.4786,-1.5098;2.5259,2.045,-2.1612;1.5831,.7827,-2.0047;.6143,-.3568,-2.5725;-.2721,-.14,-2.2567;.8422,-1.169,-2.0885;-1.7775,-.4128,.3827;-1.6218,-1.6016,-.3744;-.8216,-.4401,1.4015;-3.0562,-.3179,.8746; 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 826.9342382696 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 2.002e-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 0.018 sec Total time needed 0.029 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:.3697,2.3034,.2058;.7517,1.942,1.1301;1.0752,2.1094,-.4897;1.9068,.6214,1.862;2.7303,-.4316,.844;2.1537,-1.1354,.5047;-1.4792,.756,-.4971;-.446,1.7168,-.0465;2.9647,.0885,.0678;-2.2993,1.1708,-.7773;1.312,1.3082,2.2666;.5861,.8052,2.653;1.0159,-2.299,-.5626;1.1832,-3.2431,-.589;.0784,-2.1907,-.3222;2.107,1.4786,-1.5098;2.5259,2.045,-2.1612;1.5831,.7827,-2.0047;.6143,-.3568,-2.5725;-.2721,-.14,-2.2567;.8422,-1.169,-2.0885;-1.7775,-.4128,.3827;-1.6218,-1.6016,-.3744;-.8216,-.4401,1.4015;-3.0562,-.3179,.8746; -857.98446880 826.93423827 -1684.91870707 -2837.20337126 1152.28466419 -1710.75196117 852.76749237 2.00611770 51.000028107724 51.000028107724 102.000056215448 -54.235371887886 -4.638799804368 -58.874171692255 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-530.8854 -530.6775 -530.5745 -191.7896 -35.2733 -33.9981 -33.9130 -32.4508 -31.3685 -31.1816 -30.9695 -30.6851 -30.4224 -30.2370 -17.7761 -17.6783 -17.2990 -17.2295 -17.1114 -16.7287 -16.5815 -16.3554 -15.6534 -14.9620 -14.8452 -14.3068 -13.5677 -13.4524 -13.1854 -12.8926 -12.6408 -12.4796 -12.4019 -12.1045 -11.7795 -11.6531 -11.2105 -11.1576 -11.0061 -10.9703 -10.7864 -10.6964 -10.3695 -10.3055 2.0916 3.1304 3.5742 3.8985 4.8933 5.0688 6.0617 6.3581 7.0073 7.1863 7.8393 7.8940 8.4021 8.5068 9.0842 9.2608 9.6554 10.9012 12.1097 13.2423 14.4725 15.4543 20.3953 21.0385 21.8290 22.5363 23.0295 23.4062 23.5884 23.9916 24.2592 24.6609 24.9459 25.2986 25.6558 26.2446 26.5660 26.8474 27.2519 27.7868 27.9646 28.3977 28.7457 29.4192 29.7510 30.5428 30.6341 30.9618 31.2420 31.5983 31.9881 32.2078 32.5818 33.0719 33.4882 33.6173 33.8906 34.3564 34.8545 35.0228 35.4069 35.6986 35.9876 36.2691 36.6131 36.8550 37.4096 37.9638 38.0760 38.5393 39.4067 39.7578 40.6630 40.9261 45.2374 45.7080 46.2619 46.3230 46.5661 46.6109 47.3839 47.4189 47.5307 47.6406 47.7507 47.8222 47.9769 48.0951 48.1823 48.3870 48.4825 48.7142 48.9153 49.2558 49.3758 49.6807 50.2193 50.8262 50.9635 51.6208 51.8267 51.8865 52.8850 53.2127 53.2685 54.0937 54.5085 56.3648 61.1156 65.1946 66.0154 66.3238 66.6305 68.1213 68.2861 69.2785 69.7728 71.0015 71.6861 72.4669 73.0443 73.1798 73.7833 74.3594 75.4063 77.8768 78.7268 83.2056 88.2023 89.2290 89.5292 270.6171 686.6861 690.4486 691.1861 692.8285 694.7319 695.1514 697.9632 890.3973 891.5763 899.4741 -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 -0.893384 0.496082 0.483234 0.472468 -0.868902 0.453974 -0.788449 0.510772 0.435230 0.451952 -0.868262 0.456075 -0.874548 0.440492 0.484471 -0.890053 0.440793 0.470275 -0.869368 0.453873 0.453981 0.737406 -0.415482 -0.409226 -0.363405 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 8.8934 0.5039 0.5168 0.5275 8.8689 0.5460 8.7884 0.4892 0.5648 0.5480 8.8683 0.5439 8.8745 0.5595 0.5155 8.8901 0.5592 0.5297 8.8694 0.5461 0.5460 4.2626 9.4155 9.4092 9.3634 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 -0.8934 0.4961 0.4832 0.4725 -0.8689 0.4540 -0.7884 0.5108 0.4352 0.4520 -0.8683 0.4561 -0.8745 0.4405 0.4845 -0.8901 0.4408 0.4703 -0.8694 0.4539 0.4540 0.7374 -0.4155 -0.4092 -0.3634 1.6897 0.7768 0.7964 0.8020 1.6782 0.8097 1.8480 0.7617 0.8111 0.7776 1.7150 0.7885 1.6921 0.7896 0.7797 1.6735 0.7892 0.8041 1.6926 0.7966 0.8112 3.6064 0.9933 0.9922 1.0545 1.6897 0.7768 0.7964 0.8020 1.6782 0.8097 1.8480 0.7617 0.8111 0.7776 1.7150 0.7885 1.6921 0.7896 0.7797 1.6735 0.7892 0.8041 1.6926 0.7966 0.8112 3.6064 0.9933 0.9922 1.0545 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 0.4950 0.5905 0.5312 0.2800 0.2018 0.1687 0.6311 0.7106 0.7607 0.2245 0.7663 0.7720 0.7557 0.7871 0.6629 0.1086 0.1056 0.7852 0.5997 0.2003 0.7438 0.7028 0.8433 0.9095 1.0170 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 12 13 12 14 12 20 14 22 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.010669108 -857.901988694851 18.60295 -17.31235 1.29059 5.81857 -5.50322 0.31535 -6.64222 5.19642 -1.44580 1.96352 4.99087 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:.3696,2.3035,.2058;.7529,1.9428,1.1298;1.0747,2.1096,-.4902;1.9056,.6199,1.862;2.7311,-.4319,.844;2.1533,-1.135,.5049;-1.479,.756,-.4968;-.446,1.7165,-.0457;2.964,.0891,.0681;-2.2991,1.1711,-.7769;1.3122,1.3081,2.2665;.586,.8064,2.6543;1.0163,-2.2992,-.5622;1.1829,-3.2434,-.5902;.0788,-2.1906,-.322;2.1067,1.4786,-1.5097;2.526,2.0448,-2.1609;1.5827,.7831,-2.0051;.6153,-.3574,-2.5726;-.2718,-.1397,-2.2595;.841,-1.1695,-2.0875;-1.7774,-.4129,.3829;-1.6213,-1.6016,-.3744;-.8217,-.44,1.4019;-3.0563,-.3183,.8744; 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 826.9096459200 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 2.001e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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:.3696,2.3035,.2058;.7529,1.9428,1.1298;1.0747,2.1096,-.4902;1.9056,.6199,1.862;2.7311,-.4319,.844;2.1533,-1.135,.5049;-1.479,.756,-.4968;-.446,1.7165,-.0457;2.964,.0891,.0681;-2.2991,1.1711,-.7769;1.3122,1.3081,2.2665;.586,.8064,2.6543;1.0163,-2.2992,-.5622;1.1829,-3.2434,-.5902;.0788,-2.1906,-.322;2.1067,1.4786,-1.5097;2.526,2.0448,-2.1609;1.5827,.7831,-2.0051;.6153,-.3574,-2.5726;-.2718,-.1397,-2.2595;.841,-1.1695,-2.0875;-1.7774,-.4129,.3829;-1.6213,-1.6016,-.3744;-.8217,-.44,1.4019;-3.0563,-.3183,.8744; -857.98444412 826.90964592 -1684.89409004 -2837.15393677 1152.25984672 -1710.75227197 852.76782785 2.00611728 51.000027541392 51.000027541392 102.000055082785 -54.235432357712 -4.638796310737 -58.874228668449 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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46.3215 46.5625 46.6100 47.3831 47.4189 47.5303 47.6411 47.7511 47.8217 47.9778 48.0976 48.1815 48.3889 48.4818 48.7145 48.9145 49.2547 49.3747 49.6833 50.2124 50.8276 50.9661 51.6206 51.8266 51.8880 52.8841 53.2145 53.2711 54.0936 54.5097 56.3651 61.1145 65.1987 66.0212 66.3261 66.6309 68.1282 68.2872 69.2832 69.7734 71.0016 71.6858 72.4667 73.0461 73.1770 73.7888 74.3570 75.4083 77.8745 78.7287 83.2031 88.2023 89.2276 89.5294 270.6165 686.6851 690.4519 691.1878 692.8304 694.7325 695.1551 697.9606 890.3969 891.5756 899.4729 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 -0.893431 0.496091 0.483229 0.472404 -0.868815 0.453964 -0.788417 0.510832 0.435195 0.451903 -0.868245 0.456042 -0.874520 0.440527 0.484455 -0.890030 0.440782 0.470344 -0.869346 0.453777 0.454037 0.737386 -0.415488 -0.409249 -0.363427 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 8.8934 0.5039 0.5168 0.5276 8.8688 0.5460 8.7884 0.4892 0.5648 0.5481 8.8682 0.5440 8.8745 0.5595 0.5155 8.8900 0.5592 0.5297 8.8693 0.5462 0.5460 4.2626 9.4155 9.4092 9.3634 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 -0.8934 0.4961 0.4832 0.4724 -0.8688 0.4540 -0.7884 0.5108 0.4352 0.4519 -0.8682 0.4560 -0.8745 0.4405 0.4845 -0.8900 0.4408 0.4703 -0.8693 0.4538 0.4540 0.7374 -0.4155 -0.4092 -0.3634 1.6896 0.7768 0.7964 0.8021 1.6783 0.8097 1.8479 0.7616 0.8112 0.7777 1.7149 0.7885 1.6921 0.7896 0.7797 1.6736 0.7892 0.8040 1.6926 0.7966 0.8112 3.6065 0.9933 0.9922 1.0545 1.6896 0.7768 0.7964 0.8021 1.6783 0.8097 1.8479 0.7616 0.8112 0.7777 1.7149 0.7885 1.6921 0.7896 0.7797 1.6736 0.7892 0.8040 1.6926 0.7966 0.8112 3.6065 0.9933 0.9922 1.0545 -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 0.4951 0.5904 0.5311 0.2799 0.2018 0.1688 0.6311 0.7106 0.7607 0.2245 0.7663 0.7720 0.7558 0.7871 0.6629 0.1088 0.1056 0.7852 0.5997 0.2003 0.7441 0.7026 0.8433 0.9096 1.0170 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 12 13 12 14 12 20 14 22 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.010668236 -857.901982380714 18.59817 -17.31224 1.28593 5.82140 -5.50333 0.31807 -6.64436 5.19675 -1.44761 1.96223 4.98760 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:.3694,2.3035,.2059;.7519,1.9425,1.13;1.075,2.1096,-.4897;1.9062,.621,1.8622;2.7304,-.4318,.8442;2.1535,-1.1355,.5049;-1.479,.7561,-.4968;-.4462,1.7169,-.0464;2.9643,.0886,.0682;-2.2993,1.1712,-.7767;1.312,1.3083,2.2668;.5862,.8058,2.6542;1.0159,-2.2991,-.5628;1.1829,-3.2432,-.5901;.0786,-2.1907,-.3219;2.1064,1.4788,-1.5099;2.5256,2.0447,-2.1613;1.5833,.7823,-2.0049;.6152,-.3574,-2.5729;-.2716,-.1399,-2.2591;.8415,-1.1693,-2.0878;-1.7772,-.4128,.3829;-1.6212,-1.6015,-.3743;-.8215,-.4398,1.4018;-3.0561,-.3183,.8745; 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 826.9184453214 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 2.002e-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 0.006 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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46.3233 46.5658 46.6115 47.3835 47.4185 47.5311 47.6417 47.7507 47.8221 47.9777 48.0965 48.1820 48.3873 48.4829 48.7152 48.9167 49.2565 49.3756 49.6819 50.2135 50.8266 50.9651 51.6206 51.8279 51.8870 52.8845 53.2135 53.2710 54.0943 54.5083 56.3654 61.1147 65.1980 66.0221 66.3225 66.6299 68.1247 68.2868 69.2818 69.7740 71.0013 71.6890 72.4713 73.0452 73.1775 73.7857 74.3584 75.4096 77.8821 78.7321 83.2041 88.2029 89.2280 89.5299 270.6171 686.6858 690.4491 691.1875 692.8287 694.7332 695.1523 697.9641 890.3976 891.5763 899.4730 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 -0.893389 0.496096 0.483252 0.472419 -0.868834 0.453979 -0.788456 0.510806 0.435205 0.451923 -0.868272 0.456048 -0.874520 0.440510 0.484480 -0.890068 0.440787 0.470312 -0.869345 0.453788 0.454022 0.737405 -0.415484 -0.409240 -0.363426 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 8.8934 0.5039 0.5167 0.5276 8.8688 0.5460 8.7885 0.4892 0.5648 0.5481 8.8683 0.5440 8.8745 0.5595 0.5155 8.8901 0.5592 0.5297 8.8693 0.5462 0.5460 4.2626 9.4155 9.4092 9.3634 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 -0.8934 0.4961 0.4833 0.4724 -0.8688 0.4540 -0.7885 0.5108 0.4352 0.4519 -0.8683 0.4560 -0.8745 0.4405 0.4845 -0.8901 0.4408 0.4703 -0.8693 0.4538 0.4540 0.7374 -0.4155 -0.4092 -0.3634 1.6897 0.7768 0.7964 0.8020 1.6782 0.8097 1.8479 0.7617 0.8111 0.7777 1.7149 0.7885 1.6921 0.7896 0.7797 1.6735 0.7892 0.8041 1.6926 0.7966 0.8112 3.6065 0.9933 0.9922 1.0545 1.6897 0.7768 0.7964 0.8020 1.6782 0.8097 1.8479 0.7617 0.8111 0.7777 1.7149 0.7885 1.6921 0.7896 0.7797 1.6735 0.7892 0.8041 1.6926 0.7966 0.8112 3.6065 0.9933 0.9922 1.0545 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 0.4952 0.5905 0.5311 0.2798 0.2018 0.1687 0.6311 0.7106 0.7607 0.2246 0.7663 0.7720 0.7558 0.7871 0.6629 0.1088 0.1056 0.7852 0.5997 0.2003 0.7441 0.7026 0.8433 0.9096 1.0170 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 12 13 12 14 12 20 14 22 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.010668061 -857.901993452405 18.59964 -17.31048 1.28916 5.81906 -5.50317 0.31589 -6.64378 5.19749 -1.44629 1.96303 4.98961 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:.3695,2.3034,.2059;.7518,1.9425,1.1301;1.0749,2.1094,-.4897;1.9064,.621,1.8624;2.7304,-.4319,.8442;2.1535,-1.1356,.5052;-1.4791,.7562,-.4967;-.4463,1.7168,-.0461;2.9636,.0888,.0681;-2.2993,1.1714,-.7764;1.3125,1.3087,2.2669;.5865,.8067,2.6544;1.0159,-2.299,-.5625;1.1828,-3.2431,-.5908;.0783,-2.1909,-.3224;2.1064,1.4784,-1.5098;2.5258,2.0446,-2.1609;1.5824,.7829,-2.0052;.6155,-.3578,-2.5733;-.2715,-.1406,-2.2598;.8423,-1.1693,-2.0876;-1.7772,-.4127,.3829;-1.6211,-1.6014,-.3745;-.8215,-.4399,1.4018;-3.056,-.3183,.8745; 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 826.9109141749 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 2.002e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 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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46.2612 46.3218 46.5649 46.6108 47.3834 47.4186 47.5307 47.6416 47.7524 47.8219 47.9781 48.0963 48.1828 48.3892 48.4817 48.7151 48.9162 49.2554 49.3759 49.6833 50.2113 50.8273 50.9651 51.6192 51.8282 51.8875 52.8842 53.2139 53.2713 54.0944 54.5074 56.3646 61.1147 65.1974 66.0202 66.3246 66.6297 68.1273 68.2894 69.2812 69.7739 71.0011 71.6858 72.4712 73.0458 73.1808 73.7884 74.3568 75.4090 77.8802 78.7276 83.2031 88.2019 89.2282 89.5298 270.6167 686.6857 690.4527 691.1864 692.8302 694.7343 695.1548 697.9624 890.3974 891.5757 899.4723 -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 -0.893401 0.496087 0.483258 0.472430 -0.868851 0.453972 -0.788438 0.510805 0.435190 0.451917 -0.868249 0.456028 -0.874520 0.440502 0.484491 -0.890050 0.440784 0.470309 -0.869320 0.453786 0.454020 0.737377 -0.415479 -0.409220 -0.363429 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 8.8934 0.5039 0.5167 0.5276 8.8689 0.5460 8.7884 0.4892 0.5648 0.5481 8.8682 0.5440 8.8745 0.5595 0.5155 8.8901 0.5592 0.5297 8.8693 0.5462 0.5460 4.2626 9.4155 9.4092 9.3634 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 -0.8934 0.4961 0.4833 0.4724 -0.8689 0.4540 -0.7884 0.5108 0.4352 0.4519 -0.8682 0.4560 -0.8745 0.4405 0.4845 -0.8901 0.4408 0.4703 -0.8693 0.4538 0.4540 0.7374 -0.4155 -0.4092 -0.3634 1.6897 0.7768 0.7964 0.8020 1.6782 0.8097 1.8479 0.7616 0.8112 0.7777 1.7149 0.7885 1.6921 0.7896 0.7797 1.6735 0.7892 0.8041 1.6926 0.7966 0.8112 3.6065 0.9933 0.9922 1.0545 1.6897 0.7768 0.7964 0.8020 1.6782 0.8097 1.8479 0.7616 0.8112 0.7777 1.7149 0.7885 1.6921 0.7896 0.7797 1.6735 0.7892 0.8041 1.6926 0.7966 0.8112 3.6065 0.9933 0.9922 1.0545 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 0.4952 0.5905 0.5311 0.2798 0.2018 0.1687 0.6312 0.7107 0.7607 0.2246 0.7663 0.7720 0.7558 0.7871 0.6628 0.1089 0.1056 0.7852 0.5997 0.2003 0.7441 0.7025 0.8433 0.9096 1.0170 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 12 13 12 14 12 20 14 22 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.010667850 -857.901975368265 18.59795 -17.31087 1.28708 5.81987 -5.50290 0.31697 -6.64369 5.19668 -1.44700 1.96236 4.98793 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:.3692,2.3035,.2061;.7524,1.943,1.13;1.0742,2.1096,-.4901;1.9063,.6209,1.8626;2.7304,-.4321,.8443;2.153,-1.1354,.5053;-1.4791,.7563,-.4966;-.4464,1.7164,-.0454;2.9635,.0887,.0683;-2.2993,1.1715,-.7761;1.3127,1.3089,2.267;.5865,.8073,2.6548;1.0159,-2.2991,-.5631;1.1825,-3.2433,-.5913;.0785,-2.1904,-.3223;2.1061,1.4787,-1.5096;2.5255,2.0445,-2.1611;1.5833,.782,-2.0046;.616,-.358,-2.5735;-.2712,-.1404,-2.2611;.8418,-1.1698,-2.0878;-1.7771,-.4128,.383;-1.6208,-1.6014,-.3744;-.8215,-.4399,1.4019;-3.056,-.3185,.8744; 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 826.8977391216 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 2.001e-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 0.006 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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F F F 8.8934 0.5039 0.5167 0.5276 8.8688 0.5460 8.7885 0.4892 0.5648 0.5481 8.8682 0.5440 8.8745 0.5595 0.5155 8.8901 0.5592 0.5297 8.8693 0.5462 0.5460 4.2626 9.4155 9.4092 9.3634 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 -0.8934 0.4961 0.4833 0.4724 -0.8688 0.4540 -0.7885 0.5108 0.4352 0.4519 -0.8682 0.4560 -0.8745 0.4405 0.4845 -0.8901 0.4408 0.4703 -0.8693 0.4538 0.4540 0.7374 -0.4155 -0.4092 -0.3634 1.6897 0.7768 0.7964 0.8020 1.6782 0.8097 1.8479 0.7616 0.8112 0.7777 1.7149 0.7885 1.6922 0.7896 0.7797 1.6735 0.7892 0.8041 1.6926 0.7965 0.8112 3.6065 0.9933 0.9922 1.0545 1.6897 0.7768 0.7964 0.8020 1.6782 0.8097 1.8479 0.7616 0.8112 0.7777 1.7149 0.7885 1.6922 0.7896 0.7797 1.6735 0.7892 0.8041 1.6926 0.7965 0.8112 3.6065 0.9933 0.9922 1.0545 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 0.4953 0.5905 0.5310 0.2798 0.2018 0.1687 0.6312 0.7107 0.7607 0.2246 0.7663 0.7721 0.7559 0.7871 0.6628 0.1090 0.1057 0.7852 0.5997 0.2003 0.7442 0.7024 0.8433 0.9097 1.0170 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 12 13 12 14 12 20 14 22 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.010667388 -857.901991550419 18.59616 -17.31037 1.28579 5.82011 -5.50334 0.31677 -6.64413 5.19702 -1.44710 1.96156 4.98589 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:.3693,2.3036,.206;.7519,1.9429,1.13;1.0747,2.1095,-.4896;1.9062,.6212,1.8626;2.7301,-.4319,.8444;2.1531,-1.1355,.5053;-1.479,.7563,-.4965;-.4464,1.7167,-.0462;2.9638,.0885,.0684;-2.2993,1.1715,-.776;1.3123,1.3088,2.2672;.5866,.8067,2.6552;1.0158,-2.299,-.5633;1.1825,-3.2432,-.5913;.0784,-2.1905,-.3225;2.106,1.4784,-1.5098;2.5256,2.0444,-2.1609;1.5827,.7824,-2.0052;.616,-.3583,-2.5737;-.2712,-.1406,-2.2611;.8419,-1.1699,-2.0878;-1.7769,-.4127,.3831;-1.6207,-1.6013,-.3742;-.8212,-.4396,1.402;-3.0558,-.3185,.8747; 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 826.9089241034 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 2.002e-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 0.006 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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46.3230 46.5653 46.6119 47.3838 47.4187 47.5315 47.6430 47.7525 47.8220 47.9791 48.0973 48.1828 48.3890 48.4826 48.7162 48.9171 49.2561 49.3752 49.6832 50.2077 50.8275 50.9668 51.6192 51.8292 51.8874 52.8848 53.2142 53.2717 54.0950 54.5089 56.3653 61.1150 65.1995 66.0240 66.3224 66.6300 68.1279 68.2913 69.2824 69.7756 71.0016 71.6888 72.4746 73.0468 73.1785 73.7899 74.3577 75.4122 77.8826 78.7302 83.2032 88.2025 89.2279 89.5302 270.6177 686.6856 690.4507 691.1890 692.8294 694.7352 695.1556 697.9633 890.3974 891.5757 899.4719 -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 -0.893414 0.496080 0.483267 0.472411 -0.868827 0.453972 -0.788421 0.510845 0.435182 0.451917 -0.868250 0.456008 -0.874533 0.440509 0.484504 -0.890075 0.440774 0.470322 -0.869308 0.453732 0.454064 0.737379 -0.415489 -0.409207 -0.363441 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 8.8934 0.5039 0.5167 0.5276 8.8688 0.5460 8.7884 0.4892 0.5648 0.5481 8.8682 0.5440 8.8745 0.5595 0.5155 8.8901 0.5592 0.5297 8.8693 0.5463 0.5459 4.2626 9.4155 9.4092 9.3634 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 -0.8934 0.4961 0.4833 0.4724 -0.8688 0.4540 -0.7884 0.5108 0.4352 0.4519 -0.8682 0.4560 -0.8745 0.4405 0.4845 -0.8901 0.4408 0.4703 -0.8693 0.4537 0.4541 0.7374 -0.4155 -0.4092 -0.3634 1.6897 0.7768 0.7964 0.8020 1.6782 0.8097 1.8479 0.7616 0.8112 0.7777 1.7149 0.7885 1.6922 0.7896 0.7797 1.6735 0.7892 0.8041 1.6926 0.7966 0.8112 3.6065 0.9933 0.9922 1.0545 1.6897 0.7768 0.7964 0.8020 1.6782 0.8097 1.8479 0.7616 0.8112 0.7777 1.7149 0.7885 1.6922 0.7896 0.7797 1.6735 0.7892 0.8041 1.6926 0.7966 0.8112 3.6065 0.9933 0.9922 1.0545 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 0.4954 0.5905 0.5309 0.2797 0.2018 0.1687 0.6312 0.7107 0.7607 0.2247 0.7663 0.7721 0.7559 0.7871 0.6628 0.1090 0.1057 0.7852 0.5997 0.2003 0.7443 0.7024 0.8432 0.9097 1.0170 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 12 13 12 14 12 20 14 22 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.010667307 -857.901986578718 18.59567 -17.30893 1.28674 5.81924 -5.50256 0.31667 -6.64528 5.19823 -1.44706 1.96213 4.98735 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:.3693,2.3035,.206;.7517,1.9429,1.1301;1.0747,2.1094,-.4896;1.906,.6211,1.8629;2.7302,-.4319,.8445;2.1533,-1.1357,.5055;-1.479,.7565,-.4964;-.4465,1.7167,-.0461;2.9631,.0888,.0683;-2.2993,1.1718,-.7756;1.3125,1.309,2.2673;.5866,.8073,2.6555;1.0157,-2.2989,-.5632;1.1825,-3.243,-.5921;.0781,-2.1907,-.3228;2.1058,1.4784,-1.5098;2.5253,2.0443,-2.1612;1.583,.7819,-2.005;.6162,-.3585,-2.5739;-.2711,-.1411,-2.2614;.8425,-1.1698,-2.0876;-1.7768,-.4126,.3831;-1.6206,-1.6012,-.3744;-.8211,-.4397,1.402;-3.0557,-.3185,.8748; 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 826.9063072691 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 2.002e-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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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:.3693,2.3035,.206;.7517,1.9429,1.1301;1.0747,2.1094,-.4896;1.906,.6211,1.8629;2.7302,-.4319,.8445;2.1533,-1.1357,.5055;-1.479,.7565,-.4964;-.4465,1.7167,-.0461;2.9631,.0888,.0683;-2.2993,1.1718,-.7756;1.3125,1.309,2.2673;.5866,.8073,2.6555;1.0157,-2.2989,-.5632;1.1825,-3.243,-.5921;.0781,-2.1907,-.3228;2.1058,1.4784,-1.5098;2.5253,2.0443,-2.1612;1.583,.7819,-2.005;.6162,-.3585,-2.5739;-.2711,-.1411,-2.2614;.8425,-1.1698,-2.0876;-1.7768,-.4126,.3831;-1.6206,-1.6012,-.3744;-.8211,-.4397,1.402;-3.0557,-.3185,.8748; 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 826.9063072691 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 2.002e-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 0.006 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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