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:.1595,1.9332,1.5789;.8884,1.4023,2.0926;.5001,2.0918,.6226;1.829,.286,3.5655;2.2291,-.1854,-1.5454;1.5176,-.6742,-2.034;-1.8239,.4689,1.1466;-.6914,1.3521,1.4741;2.98,-.1315,-2.1401;-2.7127,.8155,1.2513;1.9726,.6078,2.6727;2.1133,-.1934,2.0889;2.1199,-1.3962,1.0212;1.1858,-1.6153,.9127;2.3664,-1.0324,.1541;.8565,2.1235,-.8551;1.455,1.382,-1.0838;.02,1.8795,-1.2693;.191,-1.3632,-2.7842;-.5217,-.792,-2.4627;-.0037,-2.2166,-2.3883;-1.7057,-.4303,-.0011;-.5994,-1.2654,.2302;-2.8449,-1.164,-.2167;-1.4229,.3285,-1.1908; 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 823.0194223391 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 2.078e-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 0.013 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:.1595,1.9332,1.5789;.8884,1.4023,2.0926;.5001,2.0918,.6226;1.829,.286,3.5655;2.2291,-.1854,-1.5454;1.5176,-.6742,-2.034;-1.8239,.4689,1.1466;-.6914,1.3521,1.4741;2.98,-.1315,-2.1401;-2.7127,.8155,1.2513;1.9726,.6078,2.6727;2.1133,-.1934,2.0889;2.1199,-1.3962,1.0212;1.1858,-1.6153,.9127;2.3664,-1.0324,.1541;.8565,2.1235,-.8551;1.455,1.382,-1.0838;.02,1.8795,-1.2693;.191,-1.3632,-2.7842;-.5217,-.792,-2.4627;-.0037,-2.2166,-2.3883;-1.7057,-.4303,-.0011;-.5994,-1.2654,.2302;-2.8449,-1.164,-.2167;-1.4229,.3285,-1.1908; -857.98589417 823.01942234 -1681.00531651 -2829.43116548 1148.42584897 -1710.77845478 852.79256061 2.00608980 51.000098683615 51.000098683615 102.000197367231 -54.240252326934 -4.638775891503 -58.879028218438 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 -681.6296 -681.5257 -681.0555 -531.7877 -531.1340 -530.9565 -530.9499 -530.9388 -530.5251 -530.4726 -191.8863 -35.3912 -34.1630 -33.9715 -32.3275 -31.2898 -31.0539 -30.8910 -30.6617 -30.3544 -30.1905 -17.8505 -17.5285 -17.4149 -17.0818 -16.9195 -16.6845 -16.6468 -16.3354 -15.7880 -15.0586 -14.8790 -14.0567 -13.9151 -13.2567 -12.9606 -12.8326 -12.7499 -12.5686 -12.4859 -12.0452 -11.8928 -11.7753 -11.2341 -11.0441 -10.9353 -10.8664 -10.7289 -10.6852 -10.3306 -10.2342 2.2772 3.3041 3.6833 3.9200 4.3962 4.9767 6.0935 6.7595 6.8692 7.5087 7.8204 8.2497 8.7350 8.8453 9.2242 9.6843 9.9150 10.3544 12.4835 12.7781 13.8280 15.3029 20.0567 21.2161 22.2543 22.5372 22.7935 23.1449 23.4832 23.7579 24.2187 24.3578 25.4249 25.6969 25.8811 26.2778 26.7733 27.1449 27.4210 27.7888 27.9830 28.5495 28.6975 29.0533 30.2974 30.5568 30.7346 30.9696 31.3791 31.6754 31.9981 32.1696 32.1992 32.3625 32.7280 33.0513 33.3847 33.7414 34.3945 34.9472 35.1405 35.5627 35.8443 36.2388 36.6871 36.9983 37.6849 38.0872 38.2437 39.1529 40.5544 41.0780 41.6631 42.1347 45.0849 46.0767 46.2539 46.5614 46.8142 47.1202 47.4561 47.5574 47.5752 47.7168 47.7364 47.8423 47.9010 48.0677 48.3646 48.4359 48.6013 48.7559 49.0127 49.2513 49.3694 49.4346 49.6374 50.0166 50.9572 51.2303 51.6905 51.7253 52.6902 53.1063 53.5398 53.8469 54.5930 57.3362 62.2258 65.2414 66.3327 66.7495 66.8984 67.2195 68.3423 68.9329 69.0319 70.7866 72.2974 72.6554 73.5963 73.6158 74.1389 74.9380 75.5503 78.4655 79.0279 83.3047 87.6295 88.9292 89.5459 270.9060 687.4834 689.3070 691.8185 693.8756 694.5985 695.3844 697.7497 889.6484 891.5846 899.2143 -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 -0.897120 0.495290 0.494209 0.437194 -0.881104 0.466692 -0.753594 0.511710 0.437816 0.451951 -0.877371 0.473430 -0.881324 0.452190 0.453226 -0.872101 0.462303 0.451021 -0.848601 0.471811 0.442262 0.713608 -0.407271 -0.361174 -0.435054 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 8.8971 0.5047 0.5058 0.5628 8.8811 0.5333 8.7536 0.4883 0.5622 0.5480 8.8774 0.5266 8.8813 0.5478 0.5468 8.8721 0.5377 0.5490 8.8486 0.5282 0.5577 4.2864 9.4073 9.3612 9.4351 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 -0.8971 0.4953 0.4942 0.4372 -0.8811 0.4667 -0.7536 0.5117 0.4378 0.4520 -0.8774 0.4734 -0.8813 0.4522 0.4532 -0.8721 0.4623 0.4510 -0.8486 0.4718 0.4423 0.7136 -0.4073 -0.3612 -0.4351 1.6855 0.7813 0.7821 0.7913 1.6884 0.8081 1.8793 0.7616 0.7904 0.7754 1.6760 0.8018 1.6787 0.8047 0.8107 1.7002 0.8084 0.7999 1.7108 0.7892 0.7883 3.6340 0.9971 1.0538 0.9721 1.6855 0.7813 0.7821 0.7913 1.6884 0.8081 1.8793 0.7616 0.7904 0.7754 1.6760 0.8018 1.6787 0.8047 0.8107 1.7002 0.8084 0.7999 1.7108 0.7892 0.7883 3.6340 0.9971 1.0538 0.9721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5302 0.5529 0.5280 0.2474 0.2299 0.7886 0.6252 0.7881 0.1045 0.1319 0.1780 0.2257 0.7639 0.8505 0.6037 0.1965 0.7312 0.7070 0.6750 0.7436 0.7021 0.7847 0.8797 1.0197 0.7902 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010324603 -857.904021435996 16.56526 -15.61974 0.94552 5.04923 -4.84547 0.20376 1.93701 -1.74301 0.19400 0.98649 2.50745 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:.1594,1.9325,1.578;.8862,1.4007,2.0933;.5012,2.0887,.6218;1.8286,.2863,3.5665;2.228,-.187,-1.5428;1.516,-.6714,-2.0355;-1.8225,.4684,1.1465;-.6927,1.3533,1.4735;2.9797,-.1311,-2.1365;-2.7112,.8143,1.2528;1.9715,.6088,2.6745;2.1158,-.1911,2.0899;2.122,-1.3967,1.0237;1.1887,-1.6178,.9139;2.3695,-1.0359,.1552;.8548,2.1217,-.8563;1.4541,1.3816,-1.087;.0181,1.8777,-1.2709;.1904,-1.363,-2.7849;-.5221,-.7893,-2.4664;-.0067,-2.215,-2.3865;-1.705,-.4292,-.0024;-.5973,-1.2628,.2274;-2.8445,-1.1629,-.2158;-1.4242,.3304,-1.192; 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 823.0983751733 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 2.079e-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:.1594,1.9325,1.578;.8862,1.4007,2.0933;.5012,2.0887,.6218;1.8286,.2863,3.5665;2.228,-.187,-1.5428;1.516,-.6714,-2.0355;-1.8225,.4684,1.1465;-.6927,1.3533,1.4735;2.9797,-.1311,-2.1365;-2.7112,.8143,1.2528;1.9715,.6088,2.6745;2.1158,-.1911,2.0899;2.122,-1.3967,1.0237;1.1887,-1.6178,.9139;2.3695,-1.0359,.1552;.8548,2.1217,-.8563;1.4541,1.3816,-1.087;.0181,1.8777,-1.2709;.1904,-1.363,-2.7849;-.5221,-.7893,-2.4664;-.0067,-2.215,-2.3865;-1.705,-.4292,-.0024;-.5973,-1.2628,.2274;-2.8445,-1.1629,-.2158;-1.4242,.3304,-1.192; -857.98591586 823.09837517 -1681.08429104 -2829.59697549 1148.51268445 -1710.77876114 852.79284528 2.00608949 51.000103533325 51.000103533325 102.000207066650 -54.240245095340 -4.638793460667 -58.879038556007 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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46.2463 46.5582 46.8168 47.1220 47.4578 47.5589 47.5734 47.7189 47.7370 47.8440 47.9017 48.0717 48.3704 48.4405 48.6100 48.7571 49.0102 49.2457 49.3627 49.4422 49.6410 50.0245 50.9524 51.2401 51.6971 51.7317 52.6896 53.0962 53.5378 53.8350 54.5901 57.3433 62.2236 65.2581 66.3049 66.7497 66.8836 67.2146 68.3502 68.9414 69.0359 70.7888 72.3107 72.6415 73.5870 73.6152 74.1281 74.9274 75.5403 78.4820 79.0512 83.3099 87.6336 88.9294 89.5483 270.9108 687.4721 689.3006 691.8110 693.8787 694.6017 695.3713 697.7599 889.6506 891.5841 899.2196 -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 -0.897095 0.495307 0.494269 0.437250 -0.881000 0.466751 -0.753476 0.511615 0.437667 0.451884 -0.877386 0.473490 -0.881230 0.452116 0.453295 -0.872245 0.462173 0.451023 -0.848465 0.471608 0.442457 0.713506 -0.407319 -0.361185 -0.435011 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 8.8971 0.5047 0.5057 0.5628 8.8810 0.5332 8.7535 0.4884 0.5623 0.5481 8.8774 0.5265 8.8812 0.5479 0.5467 8.8722 0.5378 0.5490 8.8485 0.5284 0.5575 4.2865 9.4073 9.3612 9.4350 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 -0.8971 0.4953 0.4943 0.4372 -0.8810 0.4668 -0.7535 0.5116 0.4377 0.4519 -0.8774 0.4735 -0.8812 0.4521 0.4533 -0.8722 0.4622 0.4510 -0.8485 0.4716 0.4425 0.7135 -0.4073 -0.3612 -0.4350 1.6854 0.7813 0.7820 0.7913 1.6886 0.8080 1.8793 0.7616 0.7905 0.7755 1.6760 0.8018 1.6788 0.8046 0.8105 1.7000 0.8085 0.7999 1.7110 0.7893 0.7882 3.6342 0.9970 1.0538 0.9723 1.6854 0.7813 0.7820 0.7913 1.6886 0.8080 1.8793 0.7616 0.7905 0.7755 1.6760 0.8018 1.6788 0.8046 0.8105 1.7000 0.8085 0.7999 1.7110 0.7893 0.7882 3.6342 0.9970 1.0538 0.9723 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5304 0.5529 0.5278 0.2472 0.2298 0.7886 0.6251 0.7882 0.1044 0.1322 0.1780 0.2260 0.7640 0.8504 0.6040 0.1961 0.7317 0.7071 0.6750 0.7434 0.7025 0.7845 0.8800 1.0197 0.7903 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010325292 -857.904028137325 16.56250 -15.61574 0.94676 5.03777 -4.83558 0.20219 1.94164 -1.75220 0.18944 0.98647 2.50740 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:.1592,1.9322,1.5768;.8871,1.4027,2.0925;.4996,2.0882,.6201;1.8277,.2885,3.5683;2.2271,-.187,-1.5417;1.5149,-.6744,-2.0317;-1.821,.4681,1.1462;-.692,1.3512,1.4739;2.9782,-.1325,-2.1364;-2.7096,.8134,1.2545;1.9705,.609,2.6759;2.1149,-.1919,2.0929;2.1261,-1.398,1.0255;1.1931,-1.6202,.9163;2.3718,-1.0364,.1566;.8535,2.1203,-.8579;1.4526,1.3794,-1.0866;.0164,1.8753,-1.2712;.1897,-1.3607,-2.7871;-.5231,-.7858,-2.4709;-.0088,-2.2117,-2.3867;-1.7044,-.428,-.004;-.5949,-1.2598,.2232;-2.844,-1.1623,-.2148;-1.4271,.3325,-1.1937; 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 823.1107332384 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 2.077e-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 0.011 sec Total time needed 0.022 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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46.2470 46.5604 46.8180 47.1210 47.4568 47.5615 47.5716 47.7162 47.7361 47.8436 47.8989 48.0735 48.3719 48.4364 48.6125 48.7528 49.0081 49.2395 49.3491 49.4408 49.6370 50.0200 50.9478 51.2474 51.6974 51.7357 52.6879 53.0841 53.5408 53.8340 54.5926 57.3520 62.2197 65.2680 66.2831 66.7591 66.8609 67.2068 68.3497 68.9335 69.0431 70.7901 72.3183 72.6185 73.5851 73.6225 74.1254 74.9201 75.5264 78.4902 79.0822 83.3117 87.6341 88.9272 89.5531 270.9106 687.4583 689.2955 691.8072 693.8798 694.6116 695.3638 697.7657 889.6511 891.5851 899.2245 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 -0.897280 0.495401 0.494223 0.437281 -0.880938 0.466672 -0.753559 0.511691 0.437739 0.451938 -0.877463 0.473423 -0.880768 0.451856 0.453226 -0.872425 0.462274 0.451042 -0.848122 0.471433 0.442460 0.713466 -0.407465 -0.361179 -0.434927 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 8.8973 0.5046 0.5058 0.5627 8.8809 0.5333 8.7536 0.4883 0.5623 0.5481 8.8775 0.5266 8.8808 0.5481 0.5468 8.8724 0.5377 0.5490 8.8481 0.5286 0.5575 4.2865 9.4075 9.3612 9.4349 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 -0.8973 0.4954 0.4942 0.4373 -0.8809 0.4667 -0.7536 0.5117 0.4377 0.4519 -0.8775 0.4734 -0.8808 0.4519 0.4532 -0.8724 0.4623 0.4510 -0.8481 0.4714 0.4425 0.7135 -0.4075 -0.3612 -0.4349 1.6852 0.7812 0.7821 0.7912 1.6887 0.8081 1.8791 0.7614 0.7904 0.7754 1.6758 0.8018 1.6792 0.8046 0.8106 1.6999 0.8085 0.8000 1.7115 0.7894 0.7882 3.6343 0.9967 1.0538 0.9724 1.6852 0.7812 0.7821 0.7912 1.6887 0.8081 1.8791 0.7614 0.7904 0.7754 1.6758 0.8018 1.6792 0.8046 0.8106 1.6999 0.8085 0.8000 1.7115 0.7894 0.7882 3.6343 0.9967 1.0538 0.9724 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5307 0.5527 0.5274 0.2468 0.2301 0.7885 0.6250 0.7881 0.1044 0.1323 0.1780 0.2262 0.7639 0.8500 0.6044 0.1959 0.7324 0.7072 0.6747 0.7431 0.7029 0.7845 0.8802 1.0197 0.7904 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010326151 -857.904026629665 16.55824 -15.61445 0.94380 5.02162 -4.82588 0.19574 1.96041 -1.76365 0.19675 0.98376 2.50052 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:.1595,1.9325,1.5753;.887,1.4031,2.0909;.4989,2.0888,.6182;1.8264,.2902,3.5708;2.2261,-.19,-1.5402;1.5133,-.6746,-2.032;-1.8197,.4682,1.1459;-.6921,1.3509,1.4722;2.9769,-.1338,-2.135;-2.7086,.812,1.2566;1.9698,.6091,2.6776;2.1158,-.1922,2.0963;2.1316,-1.4001,1.0286;1.1989,-1.6239,.9211;2.3737,-1.0349,.1605;.8527,2.118,-.8596;1.4506,1.3752,-1.0857;.0149,1.8727,-1.271;.1882,-1.358,-2.79;-.5243,-.7819,-2.4761;-.0122,-2.2073,-2.3873;-1.7039,-.4269,-.0053;-.5912,-1.2556,.2172;-2.8423,-1.1638,-.2135;-1.4325,.335,-1.1955; 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 823.0606173561 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 2.076e-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:.1595,1.9325,1.5753;.887,1.4031,2.0909;.4989,2.0888,.6182;1.8264,.2902,3.5708;2.2261,-.19,-1.5402;1.5133,-.6746,-2.032;-1.8197,.4682,1.1459;-.6921,1.3509,1.4722;2.9769,-.1338,-2.135;-2.7086,.812,1.2566;1.9698,.6091,2.6776;2.1158,-.1922,2.0963;2.1316,-1.4001,1.0286;1.1989,-1.6239,.9211;2.3737,-1.0349,.1605;.8527,2.118,-.8596;1.4506,1.3752,-1.0857;.0149,1.8727,-1.271;.1882,-1.358,-2.79;-.5243,-.7819,-2.4761;-.0122,-2.2073,-2.3873;-1.7039,-.4269,-.0053;-.5912,-1.2556,.2172;-2.8423,-1.1638,-.2135;-1.4325,.335,-1.1955; -857.98585904 823.06061736 -1681.04647640 -2829.51681164 1148.47033524 -1710.77934132 852.79348228 2.00608867 51.000111717009 51.000111717009 102.000223434018 -54.240241435820 -4.638747929847 -58.878989365667 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 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46.5719 46.8198 47.1207 47.4583 47.5583 47.5697 47.7150 47.7345 47.8408 47.8969 48.0721 48.3718 48.4323 48.6079 48.7409 49.0044 49.2411 49.3397 49.4382 49.6294 50.0083 50.9451 51.2531 51.6987 51.7393 52.6827 53.0668 53.5465 53.8410 54.5957 57.3640 62.2170 65.2696 66.2668 66.7638 66.8321 67.2022 68.3425 68.9322 69.0327 70.7897 72.3211 72.6171 73.5675 73.6365 74.1168 74.9267 75.5092 78.4817 79.0979 83.3141 87.6323 88.9284 89.5603 270.9067 687.4491 689.2873 691.8045 693.8807 694.6212 695.3527 697.7681 889.6534 891.5897 899.2307 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 -0.897408 0.495395 0.494183 0.437288 -0.880886 0.466739 -0.753739 0.511755 0.437767 0.452042 -0.877446 0.473261 -0.880179 0.451523 0.453328 -0.872544 0.462183 0.451064 -0.847806 0.471151 0.442584 0.713446 -0.407634 -0.361188 -0.434878 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 8.8974 0.5046 0.5058 0.5627 8.8809 0.5333 8.7537 0.4882 0.5622 0.5480 8.8774 0.5267 8.8802 0.5485 0.5467 8.8725 0.5378 0.5489 8.8478 0.5288 0.5574 4.2866 9.4076 9.3612 9.4349 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 -0.8974 0.4954 0.4942 0.4373 -0.8809 0.4667 -0.7537 0.5118 0.4378 0.4520 -0.8774 0.4733 -0.8802 0.4515 0.4533 -0.8725 0.4622 0.4511 -0.8478 0.4712 0.4426 0.7134 -0.4076 -0.3612 -0.4349 1.6850 0.7813 0.7821 0.7912 1.6889 0.8081 1.8790 0.7612 0.7904 0.7754 1.6757 0.8020 1.6798 0.8046 0.8105 1.6998 0.8086 0.8001 1.7120 0.7896 0.7881 3.6345 0.9964 1.0538 0.9724 1.6850 0.7813 0.7821 0.7912 1.6889 0.8081 1.8790 0.7612 0.7904 0.7754 1.6757 0.8020 1.6798 0.8046 0.8105 1.6998 0.8086 0.8001 1.7120 0.7896 0.7881 3.6345 0.9964 1.0538 0.9724 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5312 0.5526 0.5268 0.2463 0.2302 0.7885 0.6250 0.7881 0.1042 0.1327 0.1780 0.2266 0.7638 0.8495 0.6048 0.1957 0.7335 0.7072 0.6745 0.7429 0.7036 0.7843 0.8807 1.0197 0.7907 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010325445 -857.904021709800 16.55206 -15.61364 0.93842 5.01230 -4.81567 0.19663 1.98147 -1.77729 0.20418 0.98030 2.49173 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:.1597,1.933,1.574;.8859,1.4039,2.0908;.5002,2.0878,.6169;1.8246,.2913,3.5735;2.2247,-.1917,-1.538;1.5122,-.6765,-2.0295;-1.8184,.4687,1.1457;-.6923,1.351,1.4703;2.9752,-.1352,-2.133;-2.7078,.8109,1.2585;1.9694,.6104,2.6802;2.1189,-.1905,2.0996;2.1367,-1.4011,1.0328;1.2053,-1.6305,.9265;2.3761,-1.0376,.1634;.8499,2.1154,-.8616;1.4485,1.3731,-1.0878;.012,1.869,-1.2721;.1869,-1.3543,-2.7938;-.5257,-.7778,-2.4821;-.0153,-2.2026,-2.3904;-1.7034,-.4254,-.0068;-.5877,-1.2508,.2117;-2.8405,-1.1653,-.2119;-1.4379,.3386,-1.1968; 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 822.9932542839 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 2.075e-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 0.008 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;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:.1597,1.933,1.574;.8859,1.4039,2.0908;.5002,2.0878,.6169;1.8246,.2913,3.5735;2.2247,-.1917,-1.538;1.5122,-.6765,-2.0295;-1.8184,.4687,1.1457;-.6923,1.351,1.4703;2.9752,-.1352,-2.133;-2.7078,.8109,1.2585;1.9694,.6104,2.6802;2.1189,-.1905,2.0996;2.1367,-1.4011,1.0328;1.2053,-1.6305,.9265;2.3761,-1.0376,.1634;.8499,2.1154,-.8616;1.4485,1.3731,-1.0878;.012,1.869,-1.2721;.1869,-1.3543,-2.7938;-.5257,-.7778,-2.4821;-.0153,-2.2026,-2.3904;-1.7034,-.4254,-.0068;-.5877,-1.2508,.2117;-2.8405,-1.1653,-.2119;-1.4379,.3386,-1.1968; -857.98579512 822.99325428 -1680.97904940 -2829.38897206 1148.40992265 -1710.77915500 852.79335988 2.00608874 51.000117862539 51.000117862539 102.000235725078 -54.240187907543 -4.638687218410 -58.878875125953 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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O H H B F F F 8.8974 0.5047 0.5058 0.5628 8.8807 0.5333 8.7539 0.4882 0.5623 0.5479 8.8774 0.5267 8.8796 0.5488 0.5466 8.8728 0.5378 0.5489 8.8474 0.5291 0.5574 4.2865 9.4078 9.3613 9.4348 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 -0.8974 0.4953 0.4942 0.4372 -0.8807 0.4667 -0.7539 0.5118 0.4377 0.4521 -0.8774 0.4733 -0.8796 0.4512 0.4534 -0.8728 0.4622 0.4511 -0.8474 0.4709 0.4426 0.7135 -0.4078 -0.3613 -0.4348 1.6850 0.7814 0.7821 0.7913 1.6891 0.8081 1.8787 0.7610 0.7904 0.7753 1.6757 0.8020 1.6801 0.8045 0.8104 1.6995 0.8086 0.8002 1.7124 0.7897 0.7881 3.6347 0.9960 1.0537 0.9725 1.6850 0.7814 0.7821 0.7913 1.6891 0.8081 1.8787 0.7610 0.7904 0.7753 1.6757 0.8020 1.6801 0.8045 0.8104 1.6995 0.8086 0.8002 1.7124 0.7897 0.7881 3.6347 0.9960 1.0537 0.9725 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5320 0.5526 0.5262 0.2457 0.2302 0.7886 0.6252 0.7881 0.1040 0.1328 0.1778 0.2270 0.7638 0.8488 0.6055 0.1949 0.7347 0.7073 0.6744 0.7424 0.7044 0.7843 0.8814 1.0196 0.7910 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010322549 -857.904012689695 16.54979 -15.61188 0.93791 4.98993 -4.80428 0.18565 1.99621 -1.79011 0.20610 0.97807 2.48605 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:.1596,1.9332,1.5737;.8863,1.4053,2.0904;.4996,2.0877,.6163;1.824,.2927,3.5741;2.2248,-.1927,-1.5373;1.5119,-.6748,-2.0309;-1.8179,.4688,1.1456;-.692,1.3502,1.4705;2.9756,-.1352,-2.1319;-2.7072,.8111,1.2588;1.9698,.6109,2.6809;2.1189,-.1907,2.1014;2.1388,-1.402,1.0343;1.2078,-1.6329,.929;2.377,-1.0386,.1644;.8493,2.1144,-.862;1.448,1.3721,-1.0882;.0112,1.8675,-1.2719;.1867,-1.3537,-2.7956;-.5258,-.7764,-2.4846;-.0168,-2.202,-2.3926;-1.7038,-.425,-.0072;-.5875,-1.2497,.2104;-2.8409,-1.1655,-.2105;-1.4402,.3394,-1.1973; 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 822.8719108924 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 2.075e-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:.1596,1.9332,1.5737;.8863,1.4053,2.0904;.4996,2.0877,.6163;1.824,.2927,3.5741;2.2248,-.1927,-1.5373;1.5119,-.6748,-2.0309;-1.8179,.4688,1.1456;-.692,1.3502,1.4705;2.9756,-.1352,-2.1319;-2.7072,.8111,1.2588;1.9698,.6109,2.6809;2.1189,-.1907,2.1014;2.1388,-1.402,1.0343;1.2078,-1.6329,.929;2.377,-1.0386,.1644;.8493,2.1144,-.862;1.448,1.3721,-1.0882;.0112,1.8675,-1.2719;.1867,-1.3537,-2.7956;-.5258,-.7764,-2.4846;-.0168,-2.202,-2.3926;-1.7038,-.425,-.0072;-.5875,-1.2497,.2104;-2.8409,-1.1655,-.2105;-1.4402,.3394,-1.1973; -857.98574754 822.87191089 -1680.85765843 -2829.14761151 1148.28995308 -1710.77847662 852.79272908 2.00608943 51.000119430083 51.000119430083 102.000238860166 -54.240094337696 -4.638630323017 -58.878724660713 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 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46.2572 46.5716 46.8218 47.1211 47.4563 47.5519 47.5712 47.7149 47.7319 47.8389 47.8972 48.0735 48.3782 48.4278 48.6090 48.7302 49.0003 49.2334 49.3188 49.4389 49.6187 50.0046 50.9389 51.2657 51.7047 51.7488 52.6762 53.0400 53.5562 53.8375 54.5973 57.3819 62.2049 65.2875 66.2300 66.7538 66.7947 67.2027 68.3476 68.9254 69.0219 70.7895 72.3246 72.5944 73.5201 73.6439 74.0905 74.9094 75.4870 78.4618 79.1240 83.3137 87.6469 88.9341 89.5558 270.9028 687.4244 689.2683 691.7857 693.8754 694.6215 695.3255 697.7764 889.6568 891.5989 899.2463 -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 -0.897395 0.495297 0.494203 0.437141 -0.880630 0.466736 -0.754044 0.511863 0.437711 0.452083 -0.877297 0.473187 -0.879382 0.451089 0.453436 -0.872869 0.462102 0.451163 -0.847384 0.470731 0.442713 0.713443 -0.407823 -0.361330 -0.434745 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 8.8974 0.5047 0.5058 0.5629 8.8806 0.5333 8.7540 0.4881 0.5623 0.5479 8.8773 0.5268 8.8794 0.5489 0.5466 8.8729 0.5379 0.5488 8.8474 0.5293 0.5573 4.2866 9.4078 9.3613 9.4347 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 -0.8974 0.4953 0.4942 0.4371 -0.8806 0.4667 -0.7540 0.5119 0.4377 0.4521 -0.8773 0.4732 -0.8794 0.4511 0.4534 -0.8729 0.4621 0.4512 -0.8474 0.4707 0.4427 0.7134 -0.4078 -0.3613 -0.4347 1.6851 0.7815 0.7820 0.7913 1.6892 0.8081 1.8786 0.7609 0.7904 0.7754 1.6758 0.8021 1.6804 0.8044 0.8103 1.6994 0.8087 0.8003 1.7124 0.7898 0.7880 3.6348 0.9959 1.0536 0.9726 1.6851 0.7815 0.7820 0.7913 1.6892 0.8081 1.8786 0.7609 0.7904 0.7754 1.6758 0.8021 1.6804 0.8044 0.8103 1.6994 0.8087 0.8003 1.7124 0.7898 0.7880 3.6348 0.9959 1.0536 0.9726 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5324 0.5525 0.5259 0.2454 0.2303 0.7886 0.6254 0.7881 0.1039 0.1329 0.1776 0.2272 0.7638 0.8484 0.6058 0.1947 0.7353 0.7074 0.6744 0.7423 0.7047 0.7842 0.8819 1.0195 0.7912 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010318962 -857.904015899462 16.55400 -15.61636 0.93764 4.98695 -4.80084 0.18611 1.99746 -1.79283 0.20464 0.97759 2.48483 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:.1596,1.9332,1.5737;.8863,1.4053,2.0904;.4996,2.0877,.6163;1.824,.2927,3.5741;2.2248,-.1927,-1.5373;1.5119,-.6748,-2.0309;-1.8179,.4688,1.1456;-.692,1.3502,1.4705;2.9756,-.1352,-2.1319;-2.7072,.8111,1.2588;1.9698,.6109,2.6809;2.1189,-.1907,2.1014;2.1388,-1.402,1.0343;1.2078,-1.6329,.929;2.377,-1.0386,.1644;.8493,2.1144,-.862;1.448,1.3721,-1.0882;.0112,1.8675,-1.2719;.1867,-1.3537,-2.7956;-.5258,-.7764,-2.4846;-.0168,-2.202,-2.3926;-1.7038,-.425,-.0072;-.5875,-1.2497,.2104;-2.8409,-1.1655,-.2105;-1.4402,.3394,-1.1973; 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 822.8719108924 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 2.075e-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:.1596,1.9332,1.5737;.8863,1.4053,2.0904;.4996,2.0877,.6163;1.824,.2927,3.5741;2.2248,-.1927,-1.5373;1.5119,-.6748,-2.0309;-1.8179,.4688,1.1456;-.692,1.3502,1.4705;2.9756,-.1352,-2.1319;-2.7072,.8111,1.2588;1.9698,.6109,2.6809;2.1189,-.1907,2.1014;2.1388,-1.402,1.0343;1.2078,-1.6329,.929;2.377,-1.0386,.1644;.8493,2.1144,-.862;1.448,1.3721,-1.0882;.0112,1.8675,-1.2719;.1867,-1.3537,-2.7956;-.5258,-.7764,-2.4846;-.0168,-2.202,-2.3926;-1.7038,-.425,-.0072;-.5875,-1.2497,.2104;-2.8409,-1.1655,-.2105;-1.4402,.3394,-1.1973; -857.98574346 822.87191089 -1680.85765435 -2829.14735460 1148.28970025 -1710.77819287 852.79244941 2.00608975 51.000119430403 51.000119430403 102.000238860806 -54.240086848068 -4.638630120840 -58.878716968908 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 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