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:.5553,2.1024,.5433;.9339,1.562,1.3323;1.2792,2.1576,-.2256;.5552,.2877,2.7963;1.7599,-1.5528,.6356;.8054,-1.6593,.4593;-1.4263,.6906,-.2558;-.2614,1.5895,.2162;2.0821,-2.4101,.9216;-2.2305,1.2043,-.3752;1.3804,.5682,2.3829;1.6807,-.2133,1.877;-.3815,-.3886,-2.7272;-.8073,.012,-1.9528;-.7616,-1.2678,-2.7816;2.2629,2.1254,-1.2309;2.1176,2.7095,-1.9782;2.3373,1.1817,-1.5899;2.2417,-.3121,-2.0092;1.329,-.4266,-2.3542;2.2816,-.84,-1.1996;-1.7313,-.5208,.5669;-.8532,-1.5409,.1019;-1.4463,-.2789,1.9112;-3.0406,-.8882,.3867; 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 821.3984600827 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.846e-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 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:.5553,2.1024,.5433;.9339,1.562,1.3323;1.2792,2.1576,-.2256;.5552,.2877,2.7963;1.7599,-1.5528,.6356;.8054,-1.6593,.4593;-1.4263,.6906,-.2558;-.2614,1.5895,.2162;2.0821,-2.4101,.9216;-2.2305,1.2043,-.3752;1.3804,.5682,2.3829;1.6807,-.2133,1.877;-.3815,-.3886,-2.7272;-.8073,.012,-1.9528;-.7616,-1.2678,-2.7816;2.2629,2.1254,-1.2309;2.1176,2.7095,-1.9782;2.3373,1.1817,-1.5899;2.2417,-.3121,-2.0092;1.329,-.4266,-2.3542;2.2816,-.84,-1.1996;-1.7313,-.5208,.5669;-.8532,-1.5409,.1019;-1.4463,-.2789,1.9112;-3.0406,-.8882,.3867; -857.98402085 821.39846008 -1679.38248094 -2825.86845669 1146.48597575 -1710.77587522 852.79185436 2.00608843 51.000068131941 51.000068131941 102.000136263882 -54.239771667698 -4.639562148797 -58.879333816495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 -681.8674 -681.3971 -681.2031 -531.9190 -531.3940 -531.1455 -531.0351 -530.9400 -530.5846 -530.3535 -192.0509 -35.5286 -34.3214 -34.0766 -32.4617 -31.4111 -31.1453 -30.9208 -30.7400 -30.4074 -30.1286 -17.9701 -17.7392 -17.6248 -17.2349 -17.0179 -16.8375 -16.4916 -16.2917 -15.8221 -15.1986 -15.0485 -14.1595 -13.7035 -13.4082 -13.1438 -12.8738 -12.8233 -12.6822 -12.4477 -12.2370 -11.9231 -11.8740 -11.3506 -11.2064 -11.1464 -11.0118 -10.8494 -10.5614 -10.3659 -10.1803 2.1696 3.1738 3.5115 3.7796 4.2849 5.5293 6.0973 6.3892 6.8617 7.3661 7.6340 8.2502 8.3093 8.9318 9.0160 9.2261 9.9713 10.8966 11.7003 13.0012 14.2944 15.1318 20.4176 21.2350 21.8040 22.6130 22.8872 23.2016 23.5445 23.8661 24.1459 24.3601 25.4254 25.6762 26.1167 26.2133 26.4420 26.8662 27.1579 27.4091 28.0667 28.2725 28.5963 29.1701 29.5743 30.1923 30.5164 30.7500 31.0815 31.6748 31.7801 32.2826 32.4074 32.8499 33.2392 33.4591 33.5865 33.7773 34.5841 34.7447 35.1162 35.5652 36.0271 36.2475 36.6460 36.7914 37.1295 37.7076 37.9757 38.6719 39.5187 40.3418 40.7643 42.0714 45.1577 45.7920 45.8762 46.4248 46.5308 46.9009 47.1278 47.3902 47.5254 47.6174 47.7496 47.7927 47.8751 48.0378 48.2338 48.3524 48.5013 48.5494 49.0305 49.1893 49.5453 49.6867 50.3635 50.5507 50.9893 51.2689 51.3899 52.3502 52.5750 53.1477 53.4885 53.9932 54.8784 57.0375 60.8057 65.8956 66.1431 66.4561 67.0775 68.6158 68.9121 69.1787 69.4604 70.3602 71.8411 72.6704 73.0220 73.3324 74.5923 75.4085 76.2363 77.8465 79.5263 83.2138 88.0145 89.1096 89.3688 270.4369 688.8770 689.2049 690.6761 693.7100 694.6660 695.8158 697.7411 890.1442 891.5771 899.5235 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 -0.901828 0.495328 0.497681 0.455050 -0.874869 0.477187 -0.789190 0.504811 0.440798 0.454936 -0.860057 0.461117 -0.859469 0.463131 0.432322 -0.880923 0.439157 0.477928 -0.893062 0.454842 0.441925 0.738291 -0.421413 -0.393542 -0.360150 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 8.9018 0.5047 0.5023 0.5450 8.8749 0.5228 8.7892 0.4952 0.5592 0.5451 8.8601 0.5389 8.8595 0.5369 0.5677 8.8809 0.5608 0.5221 8.8931 0.5452 0.5581 4.2617 9.4214 9.3935 9.3602 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 -0.9018 0.4953 0.4977 0.4550 -0.8749 0.4772 -0.7892 0.5048 0.4408 0.4549 -0.8601 0.4611 -0.8595 0.4631 0.4323 -0.8809 0.4392 0.4779 -0.8931 0.4548 0.4419 0.7383 -0.4214 -0.3935 -0.3602 1.6752 0.7819 0.7754 0.7914 1.6904 0.7892 1.8590 0.7713 0.7887 0.7740 1.7169 0.8072 1.6831 0.8003 0.7963 1.6725 0.7898 0.7978 1.6633 0.8179 0.8160 3.6019 0.9848 1.0156 1.0561 1.6752 0.7819 0.7754 0.7914 1.6904 0.7892 1.8590 0.7713 0.7887 0.7740 1.7169 0.8072 1.6831 0.8003 0.7963 1.6725 0.7898 0.7978 1.6633 0.8179 0.8160 3.6019 0.9848 1.0156 1.0561 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 0.5461 0.5008 0.5562 0.2366 0.2702 0.7518 0.6574 0.7873 0.1251 0.1214 0.2067 0.7643 0.7481 0.6810 0.6972 0.7938 0.1504 0.7861 0.5764 0.2195 0.6658 0.7310 0.8141 0.9399 1.0198 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 5 22 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.010488208 -857.902870571008 17.31441 -16.55888 0.75553 6.66897 -6.56124 0.10772 -7.45835 6.98130 -0.47705 0.90000 2.28763 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:.5549,2.1018,.5434;.9352,1.5621,1.332;1.2767,2.1574,-.2269;.5551,.2859,2.7942;1.7589,-1.5516,.6355;.8042,-1.6586,.4595;-1.4268,.6892,-.2566;-.2618,1.5889,.2174;2.082,-2.4085,.9221;-2.2305,1.2046,-.3734;1.3809,.5694,2.3848;1.6836,-.2109,1.8784;-.3817,-.3892,-2.7284;-.8095,.0157,-1.9569;-.7624,-1.2686,-2.7781;2.2627,2.1252,-1.2305;2.1224,2.7104,-1.9781;2.3381,1.1814,-1.5892;2.2423,-.3124,-2.0096;1.3295,-.427,-2.3551;2.2819,-.8404,-1.1996;-1.7316,-.5221,.567;-.8543,-1.5423,.1009;-1.4459,-.2802,1.9104;-3.0417,-.8886,.3877; 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 821.3073878265 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.847e-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 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:.5549,2.1018,.5434;.9352,1.5621,1.332;1.2767,2.1574,-.2269;.5551,.2859,2.7942;1.7589,-1.5516,.6355;.8042,-1.6586,.4595;-1.4268,.6892,-.2566;-.2618,1.5889,.2174;2.082,-2.4085,.9221;-2.2305,1.2046,-.3734;1.3809,.5694,2.3848;1.6836,-.2109,1.8784;-.3817,-.3892,-2.7284;-.8095,.0157,-1.9569;-.7624,-1.2686,-2.7781;2.2627,2.1252,-1.2305;2.1224,2.7104,-1.9781;2.3381,1.1814,-1.5892;2.2423,-.3124,-2.0096;1.3295,-.427,-2.3551;2.2819,-.8404,-1.1996;-1.7316,-.5221,.567;-.8543,-1.5423,.1009;-1.4459,-.2802,1.9104;-3.0417,-.8886,.3877; -857.98401347 821.30738783 -1679.29140130 -2825.68803267 1146.39663138 -1710.77338990 852.78937643 2.00609135 51.000066608427 51.000066608427 102.000133216853 -54.239366534600 -4.639490768978 -58.878857303577 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 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45.8781 46.4173 46.5277 46.8944 47.1233 47.3927 47.5256 47.6203 47.7486 47.7947 47.8719 48.0381 48.2355 48.3566 48.5003 48.5505 49.0322 49.1893 49.5468 49.6917 50.3663 50.5501 50.9888 51.2744 51.3929 52.3394 52.5740 53.1470 53.4856 53.9917 54.8747 57.0268 60.7972 65.8937 66.1524 66.4354 67.0520 68.6044 68.9088 69.1739 69.4531 70.3614 71.8350 72.6610 72.9993 73.3055 74.5746 75.4081 76.2235 77.8237 79.5156 83.2088 88.0297 89.1181 89.3616 270.4375 688.8597 689.2036 690.6660 693.6919 694.6566 695.8075 697.7332 890.1458 891.5808 899.5262 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 -0.901596 0.495299 0.497681 0.455034 -0.875027 0.477276 -0.789234 0.504781 0.440752 0.454772 -0.859844 0.460963 -0.859278 0.462858 0.432353 -0.881154 0.439223 0.477947 -0.893056 0.454885 0.441918 0.738246 -0.421316 -0.393039 -0.360445 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 8.9016 0.5047 0.5023 0.5450 8.8750 0.5227 8.7892 0.4952 0.5592 0.5452 8.8598 0.5390 8.8593 0.5371 0.5676 8.8812 0.5608 0.5221 8.8931 0.5451 0.5581 4.2618 9.4213 9.3930 9.3604 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 -0.9016 0.4953 0.4977 0.4550 -0.8750 0.4773 -0.7892 0.5048 0.4408 0.4548 -0.8598 0.4610 -0.8593 0.4629 0.4324 -0.8812 0.4392 0.4779 -0.8931 0.4549 0.4419 0.7382 -0.4213 -0.3930 -0.3604 1.6754 0.7820 0.7754 0.7914 1.6901 0.7891 1.8590 0.7715 0.7888 0.7741 1.7172 0.8073 1.6833 0.8004 0.7963 1.6722 0.7898 0.7978 1.6634 0.8179 0.8160 3.6020 0.9850 1.0163 1.0556 1.6754 0.7820 0.7754 0.7914 1.6901 0.7891 1.8590 0.7715 0.7888 0.7741 1.7172 0.8073 1.6833 0.8004 0.7963 1.6722 0.7898 0.7978 1.6634 0.8179 0.8160 3.6020 0.9850 1.0163 1.0556 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 0.5461 0.5010 0.5563 0.2366 0.2701 0.7518 0.6573 0.7873 0.1247 0.1215 0.2067 0.7644 0.7480 0.6815 0.6977 0.7937 0.1502 0.7860 0.5764 0.2196 0.6659 0.7309 0.8143 0.9404 1.0194 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 5 22 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.010485905 -857.902882576952 17.32225 -16.56083 0.76142 6.68173 -6.56801 0.11372 -7.45619 6.98195 -0.47424 0.90421 2.29832 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:.5544,2.1014,.543;.9322,1.5637,1.334;1.279,2.1581,-.2241;.5561,.2855,2.7938;1.758,-1.5505,.6348;.8032,-1.6573,.4588;-1.4279,.688,-.2573;-.26,1.5877,.2139;2.0813,-2.4071,.9222;-2.2311,1.2052,-.3702;1.382,.5711,2.3858;1.6854,-.2088,1.8794;-.3828,-.3897,-2.7303;-.8096,.0176,-1.9595;-.7624,-1.27,-2.7739;2.2629,2.1242,-1.2305;2.1278,2.7122,-1.9768;2.3364,1.181,-1.591;2.2423,-.3132,-2.01;1.3296,-.4274,-2.3557;2.2812,-.8405,-1.1995;-1.7321,-.5237,.5667;-.8556,-1.544,.0995;-1.4454,-.2823,1.9093;-3.0428,-.8897,.3885; 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 821.1953773645 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.850e-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 0.019 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 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:.5544,2.1014,.543;.9322,1.5637,1.334;1.279,2.1581,-.2241;.5561,.2855,2.7938;1.758,-1.5505,.6348;.8032,-1.6573,.4588;-1.4279,.688,-.2573;-.26,1.5877,.2139;2.0813,-2.4071,.9222;-2.2311,1.2052,-.3702;1.382,.5711,2.3858;1.6854,-.2088,1.8794;-.3828,-.3897,-2.7303;-.8096,.0176,-1.9595;-.7624,-1.27,-2.7739;2.2629,2.1242,-1.2305;2.1278,2.7122,-1.9768;2.3364,1.181,-1.591;2.2423,-.3132,-2.01;1.3296,-.4274,-2.3557;2.2812,-.8405,-1.1995;-1.7321,-.5237,.5667;-.8556,-1.544,.0995;-1.4454,-.2823,1.9093;-3.0428,-.8897,.3885; -857.98397984 821.19537736 -1679.17935720 -2825.46122623 1146.28186903 -1710.77183865 852.78785881 2.00609310 51.000062871466 51.000062871466 102.000125742932 -54.239154423424 -4.639420246650 -58.878574670074 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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46.4084 46.5245 46.8860 47.1186 47.3912 47.5230 47.6207 47.7437 47.7983 47.8716 48.0366 48.2332 48.3599 48.5011 48.5484 49.0368 49.1863 49.5445 49.6894 50.3647 50.5409 50.9867 51.2768 51.3911 52.3407 52.5739 53.1488 53.4873 53.9928 54.8764 57.0270 60.7884 65.8949 66.1616 66.4215 67.0373 68.5995 68.9197 69.1719 69.4467 70.3549 71.8194 72.6374 72.9911 73.3039 74.5611 75.4080 76.2153 77.8076 79.5133 83.2043 88.0405 89.1282 89.3551 270.4375 688.8520 689.2028 690.6629 693.6775 694.6482 695.8087 697.7143 890.1489 891.5837 899.5266 -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 -0.901477 0.495378 0.498038 0.454960 -0.875117 0.477312 -0.789277 0.504607 0.440758 0.454710 -0.859633 0.460865 -0.859021 0.462590 0.432335 -0.881613 0.439276 0.477932 -0.892940 0.454753 0.441955 0.738199 -0.421277 -0.392617 -0.360698 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 8.9015 0.5046 0.5020 0.5450 8.8751 0.5227 8.7893 0.4954 0.5592 0.5453 8.8596 0.5391 8.8590 0.5374 0.5677 8.8816 0.5607 0.5221 8.8929 0.5452 0.5580 4.2618 9.4213 9.3926 9.3607 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 -0.9015 0.4954 0.4980 0.4550 -0.8751 0.4773 -0.7893 0.5046 0.4408 0.4547 -0.8596 0.4609 -0.8590 0.4626 0.4323 -0.8816 0.4393 0.4779 -0.8929 0.4548 0.4420 0.7382 -0.4213 -0.3926 -0.3607 1.6757 0.7820 0.7752 0.7914 1.6900 0.7891 1.8590 0.7718 0.7888 0.7742 1.7175 0.8073 1.6836 0.8006 0.7964 1.6715 0.7898 0.7978 1.6635 0.8180 0.8160 3.6020 0.9851 1.0168 1.0552 1.6757 0.7820 0.7752 0.7914 1.6900 0.7891 1.8590 0.7718 0.7888 0.7742 1.7175 0.8073 1.6836 0.8006 0.7964 1.6715 0.7898 0.7978 1.6635 0.8180 0.8160 3.6020 0.9851 1.0168 1.0552 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 0.5461 0.5012 0.5564 0.2366 0.2696 0.7519 0.6572 0.7873 0.1245 0.1215 0.2069 0.7645 0.7479 0.6818 0.6981 0.7937 0.1501 0.7859 0.5763 0.2197 0.6661 0.7308 0.8143 0.9410 1.0190 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 5 22 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.010483660 -857.902884035273 17.33236 -16.56244 0.76991 6.70056 -6.57753 0.12303 -7.44550 6.98229 -0.46321 0.90690 2.30515 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:.5544,2.1014,.543;.9322,1.5637,1.334;1.279,2.1581,-.2241;.5561,.2855,2.7938;1.758,-1.5505,.6348;.8032,-1.6573,.4588;-1.4279,.688,-.2573;-.26,1.5877,.2139;2.0813,-2.4071,.9222;-2.2311,1.2052,-.3702;1.382,.5711,2.3858;1.6854,-.2088,1.8794;-.3828,-.3897,-2.7303;-.8096,.0176,-1.9595;-.7624,-1.27,-2.7739;2.2629,2.1242,-1.2305;2.1278,2.7122,-1.9768;2.3364,1.181,-1.591;2.2423,-.3132,-2.01;1.3296,-.4274,-2.3557;2.2812,-.8405,-1.1995;-1.7321,-.5237,.5667;-.8556,-1.544,.0995;-1.4454,-.2823,1.9093;-3.0428,-.8897,.3885; 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 821.1953773645 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.850e-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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