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:1.0733,1.4244,1.368;1.5843,.4786,1.5306;1.3679,1.86,.4962;2.3948,-1.144,.8861;-.3662,2.0931,-2.618;-1.1054,1.6492,-2.1804;-1.2607,.6123,.8284;.0974,1.1829,1.2291;-.0467,1.4441,-3.2493;-2.1029,.9721,1.1121;2.0981,-.7611,1.7434;1.3548,-1.3478,2.0181;-.064,-2.3405,2.2213;-.6784,-2.1983,1.4858;-.5626,-2.1068,3.0068;1.6328,2.5105,-.8698;.898,2.3512,-1.5112;1.7795,3.4575,-.8568;2.3721,-1.8567,-.7214;1.5285,-1.4748,-.9963;2.2248,-2.8036,-.6789;-1.3763,-.3079,-.2981;-.0866,-.4783,-.8411;-1.8552,-1.5581,.126;-2.2145,.2172,-1.2882; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 817.7053720790 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 1.953e-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:1.0733,1.4244,1.368;1.5843,.4786,1.5306;1.3679,1.86,.4962;2.3948,-1.144,.8861;-.3662,2.0931,-2.618;-1.1054,1.6492,-2.1804;-1.2607,.6123,.8284;.0974,1.1829,1.2291;-.0467,1.4441,-3.2493;-2.1029,.9721,1.1121;2.0981,-.7611,1.7434;1.3548,-1.3478,2.0181;-.064,-2.3405,2.2213;-.6784,-2.1983,1.4858;-.5626,-2.1068,3.0068;1.6328,2.5105,-.8698;.898,2.3512,-1.5112;1.7795,3.4575,-.8568;2.3721,-1.8567,-.7214;1.5285,-1.4748,-.9963;2.2248,-2.8036,-.6789;-1.3763,-.3079,-.2981;-.0866,-.4783,-.8411;-1.8552,-1.5581,.126;-2.2145,.2172,-1.2882; -857.97803325 817.70537208 -1675.68340533 -2819.19914866 1143.51574333 -1710.79674477 852.81871151 2.00604973 51.000005352056 51.000005352056 102.000010704111 -54.243104969361 -4.636035088255 -58.879140057616 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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-530.7175 -530.6737 -530.5563 -530.3719 -191.9161 -35.4587 -34.1992 -34.1033 -31.9631 -31.0308 -30.8877 -30.6950 -30.5661 -30.2952 -30.0753 -17.5097 -17.4521 -17.2585 -16.7559 -16.6358 -16.5984 -16.5432 -16.2852 -15.7811 -15.0679 -14.9634 -13.9820 -13.3971 -13.3102 -12.8877 -12.7689 -12.5312 -12.4005 -12.2697 -12.1643 -11.8167 -11.7557 -11.3749 -11.0670 -10.7588 -10.5981 -10.5225 -10.4257 -10.2739 -10.1390 2.5966 3.1498 3.6985 3.9652 4.0702 5.6096 5.9732 6.0600 6.4698 7.2243 7.7189 8.5053 8.6759 9.0422 9.5506 10.1662 10.5487 11.0554 12.5602 13.3330 14.0708 15.2406 20.0122 21.6329 22.5840 22.9122 23.2169 23.4055 23.5031 23.9430 24.5433 25.0980 25.3947 25.7226 25.9082 26.1360 26.4499 26.8724 27.2188 27.6477 27.9088 28.3991 28.5434 28.9866 30.0115 30.7090 30.7896 31.2223 31.5060 31.7975 31.9718 32.1808 32.4961 32.7477 32.9839 33.2518 33.5716 33.7754 33.9986 34.5301 35.0952 35.2589 35.6270 35.8782 36.5810 36.7616 37.2559 37.7177 38.0178 38.3524 40.5196 41.3830 41.9919 42.1918 44.9991 45.7980 46.3807 46.7813 47.1586 47.3605 47.5960 47.6680 47.7820 47.8813 47.9618 48.0080 48.1690 48.2146 48.3999 48.6064 48.7143 49.0199 49.1072 49.5198 49.5867 49.8641 50.1095 50.4152 50.7487 51.2363 51.8029 51.9956 53.1186 53.6087 53.9503 54.7764 55.2535 57.2410 62.2138 65.5415 65.8895 66.3236 66.8732 67.1409 68.3494 68.8463 70.1617 71.4041 72.6738 72.9103 73.2605 73.8555 74.1894 74.9832 75.3173 78.3514 80.0109 83.9010 88.2047 89.1458 89.2143 270.8121 688.0297 689.3854 691.0166 692.4017 695.3485 696.0157 698.3856 890.6852 891.4890 899.2442 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 -0.902539 0.502163 0.495477 0.465656 -0.847532 0.474495 -0.761236 0.504877 0.436415 0.446537 -0.903140 0.463372 -0.856905 0.474608 0.429539 -0.873960 0.471069 0.433405 -0.844749 0.455472 0.429602 0.716836 -0.417884 -0.395536 -0.396043 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9025 0.4978 0.5045 0.5343 8.8475 0.5255 8.7612 0.4951 0.5636 0.5535 8.9031 0.5366 8.8569 0.5254 0.5705 8.8740 0.5289 0.5666 8.8447 0.5445 0.5704 4.2832 9.4179 9.3955 9.3960 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9025 0.5022 0.4955 0.4657 -0.8475 0.4745 -0.7612 0.5049 0.4364 0.4465 -0.9031 0.4634 -0.8569 0.4746 0.4295 -0.8740 0.4711 0.4334 -0.8447 0.4555 0.4296 0.7168 -0.4179 -0.3955 -0.3960 1.6824 0.7647 0.7821 0.8077 1.7057 0.7845 1.8642 0.7682 0.7912 0.7795 1.6747 0.8104 1.6850 0.7882 0.7967 1.6732 0.8031 0.7934 1.6923 0.8028 0.7966 3.6382 0.9841 1.0214 1.0176 1.6824 0.7647 0.7821 0.8077 1.7057 0.7845 1.8642 0.7682 0.7912 0.7795 1.6747 0.8104 1.6850 0.7882 0.7967 1.6732 0.8031 0.7934 1.6923 0.8028 0.7966 3.6382 0.9841 1.0214 1.0176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4668 0.5684 0.5729 0.2962 0.2096 0.6594 0.1484 0.7075 0.7913 0.1616 0.1904 0.7686 0.8671 0.6571 0.1501 0.6927 0.7975 0.6381 0.7921 0.7206 0.7970 0.8543 0.8948 0.9080 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 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 -0.010032817 -857.899325959730 13.03026 -13.08321 -0.05295 4.55246 -3.94845 0.60400 4.64776 -4.38842 0.25934 0.65946 1.67621 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:1.0758,1.4251,1.3691;1.5864,.4788,1.5258;1.3697,1.8649,.4996;2.3962,-1.1482,.8908;-.3682,2.0932,-2.6184;-1.1067,1.6468,-2.1824;-1.2584,.6122,.8265;.1004,1.1838,1.2281;-.0459,1.444,-3.2483;-2.0993,.9731,1.112;2.0983,-.7613,1.7454;1.3545,-1.3467,2.0212;-.0646,-2.3415,2.2216;-.6783,-2.1984,1.4859;-.5629,-2.107,3.0065;1.6327,2.5124,-.8701;.896,2.3515,-1.5084;1.7751,3.4607,-.8547;2.3739,-1.8595,-.7192;1.5322,-1.4775,-1.0002;2.2236,-2.8059,-.6775;-1.3779,-.3076,-.3003;-.0899,-.4786,-.8487;-1.8562,-1.5576,.1249;-2.2198,.2187,-1.2869; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 817.3180701915 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 1.955e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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:1.0758,1.4251,1.3691;1.5864,.4788,1.5258;1.3697,1.8649,.4996;2.3962,-1.1482,.8908;-.3682,2.0932,-2.6184;-1.1067,1.6468,-2.1824;-1.2584,.6122,.8265;.1004,1.1838,1.2281;-.0459,1.444,-3.2483;-2.0993,.9731,1.112;2.0983,-.7613,1.7454;1.3545,-1.3467,2.0212;-.0646,-2.3415,2.2216;-.6783,-2.1984,1.4859;-.5629,-2.107,3.0065;1.6327,2.5124,-.8701;.896,2.3515,-1.5084;1.7751,3.4607,-.8547;2.3739,-1.8595,-.7192;1.5322,-1.4775,-1.0002;2.2236,-2.8059,-.6775;-1.3779,-.3076,-.3003;-.0899,-.4786,-.8487;-1.8562,-1.5576,.1249;-2.2198,.2187,-1.2869; -857.97792411 817.31807019 -1675.29599430 -2818.42350385 1143.12750955 -1710.79583530 852.81791119 2.00605054 51.000010446198 51.000010446198 102.000020892396 -54.242877401565 -4.635861066137 -58.878738467702 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 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44.9976 45.7950 46.3697 46.7651 47.1479 47.3628 47.5947 47.6688 47.7789 47.8756 47.9535 48.0004 48.1653 48.2123 48.3949 48.5951 48.7129 49.0125 49.1015 49.5218 49.5839 49.8570 50.1054 50.4112 50.7429 51.2289 51.8030 52.0029 53.1109 53.6097 53.9387 54.7714 55.2542 57.2301 62.2007 65.5385 65.8906 66.3057 66.8482 67.1360 68.3399 68.8070 70.1410 71.3985 72.6565 72.9106 73.2115 73.8411 74.1735 74.9590 75.2998 78.3070 79.9889 83.8943 88.1925 89.1432 89.2101 270.8011 688.0267 689.3690 690.9954 692.3884 695.3303 695.9984 698.3750 890.6749 891.4901 899.2398 -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 -0.901907 0.502122 0.495154 0.465723 -0.847460 0.474417 -0.761434 0.504715 0.436255 0.446506 -0.902919 0.463300 -0.856867 0.474554 0.429519 -0.873626 0.470950 0.433324 -0.844387 0.455220 0.429580 0.717326 -0.418360 -0.395534 -0.396170 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 8.9019 0.4979 0.5048 0.5343 8.8475 0.5256 8.7614 0.4953 0.5637 0.5535 8.9029 0.5367 8.8569 0.5254 0.5705 8.8736 0.5290 0.5667 8.8444 0.5448 0.5704 4.2827 9.4184 9.3955 9.3962 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 -0.9019 0.5021 0.4952 0.4657 -0.8475 0.4744 -0.7614 0.5047 0.4363 0.4465 -0.9029 0.4633 -0.8569 0.4746 0.4295 -0.8736 0.4710 0.4333 -0.8444 0.4552 0.4296 0.7173 -0.4184 -0.3955 -0.3962 1.6830 0.7647 0.7827 0.8076 1.7057 0.7846 1.8640 0.7685 0.7914 0.7795 1.6749 0.8105 1.6850 0.7883 0.7967 1.6738 0.8033 0.7935 1.6926 0.8029 0.7966 3.6377 0.9834 1.0214 1.0174 1.6830 0.7647 0.7827 0.8076 1.7057 0.7846 1.8640 0.7685 0.7914 0.7795 1.6749 0.8105 1.6850 0.7883 0.7967 1.6738 0.8033 0.7935 1.6926 0.8029 0.7966 3.6377 0.9834 1.0214 1.0174 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.4671 0.5689 0.5731 0.2959 0.2098 0.6599 0.1479 0.7076 0.7914 0.1613 0.1905 0.7686 0.8667 0.6574 0.1500 0.6929 0.7975 0.6384 0.7922 0.7216 0.7971 0.8544 0.8950 0.9078 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 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 -0.010023614 -857.899349587334 13.05340 -13.09810 -0.04470 4.54955 -3.94444 0.60510 4.66823 -4.40248 0.26575 0.66240 1.68369 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:1.0805,1.4276,1.3697;1.5902,.4837,1.5371;1.376,1.8591,.4978;2.3962,-1.1475,.8933;-.3717,2.0931,-2.6189;-1.1098,1.6438,-2.1854;-1.2535,.6118,.8223;.1064,1.1834,1.2269;-.0452,1.443,-3.2458;-2.0918,.9757,1.1109;2.0991,-.7615,1.7477;1.3555,-1.3466,2.0233;-.0656,-2.3422,2.222;-.6782,-2.1984,1.4858;-.5641,-2.1076,3.0063;1.6322,2.5192,-.8706;.8958,2.3545,-1.5077;1.7638,3.4697,-.8481;2.3783,-1.8671,-.7162;1.54,-1.4835,-1.0047;2.2211,-2.8125,-.6732;-1.3819,-.3072,-.305;-.0973,-.4796,-.8631;-1.8588,-1.5567,.1228;-2.2306,.2214,-1.2848; 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 816.5016715455 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 1.959e-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 0.026 sec Total time needed 0.036 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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45.0005 45.7885 46.3520 46.7354 47.1238 47.3666 47.5857 47.6701 47.7662 47.8566 47.9575 47.9978 48.1620 48.2071 48.3854 48.5764 48.7097 48.9974 49.0947 49.4940 49.5619 49.8187 50.1107 50.4122 50.7390 51.2221 51.7948 51.9845 53.1150 53.6162 53.9488 54.7664 55.2513 57.2146 62.1780 65.5363 65.8881 66.2711 66.8071 67.1179 68.3272 68.7391 70.1108 71.3889 72.6227 72.9100 73.1319 73.8167 74.1503 74.9411 75.2381 78.2460 79.9342 83.8835 88.1741 89.1343 89.2105 270.7876 688.0172 689.3220 690.9598 692.3662 695.2971 695.9679 698.3011 890.6629 891.4942 899.2380 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 -0.901712 0.502479 0.495465 0.465835 -0.847223 0.474288 -0.761736 0.504644 0.435908 0.446398 -0.903284 0.463310 -0.856860 0.474470 0.429529 -0.873397 0.470709 0.433361 -0.843550 0.454611 0.429675 0.718079 -0.418998 -0.395511 -0.396488 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 8.9017 0.4975 0.5045 0.5342 8.8472 0.5257 8.7617 0.4954 0.5641 0.5536 8.9033 0.5367 8.8569 0.5255 0.5705 8.8734 0.5293 0.5666 8.8436 0.5454 0.5703 4.2819 9.4190 9.3955 9.3965 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 -0.9017 0.5025 0.4955 0.4658 -0.8472 0.4743 -0.7617 0.5046 0.4359 0.4464 -0.9033 0.4633 -0.8569 0.4745 0.4295 -0.8734 0.4707 0.4334 -0.8436 0.4546 0.4297 0.7181 -0.4190 -0.3955 -0.3965 1.6836 0.7647 0.7824 0.8075 1.7059 0.7846 1.8638 0.7689 0.7916 0.7795 1.6745 0.8105 1.6849 0.7883 0.7967 1.6739 0.8035 0.7935 1.6933 0.8030 0.7965 3.6369 0.9825 1.0214 1.0170 1.6836 0.7647 0.7824 0.8075 1.7059 0.7846 1.8638 0.7689 0.7916 0.7795 1.6745 0.8105 1.6849 0.7883 0.7967 1.6739 0.8035 0.7935 1.6933 0.8030 0.7965 3.6369 0.9825 1.0214 1.0170 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4682 0.5692 0.5728 0.2950 0.2092 0.6604 0.1472 0.7078 0.7917 0.1609 0.1910 0.7687 0.8659 0.6576 0.1498 0.6934 0.7975 0.6392 0.7922 0.7233 0.7971 0.8551 0.8955 0.9074 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 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 -0.010004661 -857.899371853615 13.10306 -13.13359 -0.03053 4.54121 -3.93907 0.60214 4.71647 -4.42964 0.28684 0.66767 1.69708 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:1.08,1.4264,1.3694;1.5901,.4822,1.533;1.375,1.862,.4991;2.3975,-1.1478,.8931;-.3706,2.0928,-2.6188;-1.11,1.6461,-2.1847;-1.2536,.6114,.8225;.1057,1.1826,1.2262;-.0455,1.4418,-3.2454;-2.0919,.976,1.1106;2.0999,-.7618,1.7476;1.356,-1.3468,2.0226;-.0653,-2.3413,2.2217;-.6781,-2.1981,1.4854;-.5647,-2.1082,3.0063;1.6319,2.5201,-.8697;.8967,2.3554,-1.5082;1.7643,3.4699,-.8487;2.3785,-1.8675,-.7163;1.5397,-1.4836,-1.0028;2.2216,-2.8129,-.6719;-1.3824,-.3075,-.3047;-.098,-.4801,-.862;-1.8595,-1.5569,.1231;-2.2306,.2211,-1.2848; 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 816.5359249104 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 1.957e-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 0.016 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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45.7909 46.3562 46.7406 47.1291 47.3643 47.5878 47.6703 47.7690 47.8605 47.9543 47.9969 48.1613 48.2086 48.3866 48.5765 48.7130 49.0010 49.1022 49.5045 49.5709 49.8318 50.1052 50.4149 50.7370 51.2243 51.7952 51.9893 53.1120 53.6120 53.9407 54.7642 55.2535 57.2220 62.1841 65.5396 65.8828 66.2709 66.8103 67.1148 68.3372 68.7627 70.1112 71.3916 72.6322 72.9008 73.1440 73.8134 74.1488 74.9377 75.2509 78.2584 79.9526 83.8869 88.1856 89.1357 89.2176 270.7982 688.0125 689.3253 690.9593 692.3685 695.2898 695.9747 698.3213 890.6693 891.4981 899.2451 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 -0.901676 0.502317 0.495361 0.465699 -0.847248 0.474276 -0.761704 0.504681 0.436061 0.446374 -0.903086 0.463328 -0.856915 0.474486 0.429572 -0.873458 0.470759 0.433370 -0.843618 0.454641 0.429705 0.717780 -0.418743 -0.395486 -0.396478 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 8.9017 0.4977 0.5046 0.5343 8.8472 0.5257 8.7617 0.4953 0.5639 0.5536 8.9031 0.5367 8.8569 0.5255 0.5704 8.8735 0.5292 0.5666 8.8436 0.5454 0.5703 4.2822 9.4187 9.3955 9.3965 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 -0.9017 0.5023 0.4954 0.4657 -0.8472 0.4743 -0.7617 0.5047 0.4361 0.4464 -0.9031 0.4633 -0.8569 0.4745 0.4296 -0.8735 0.4708 0.4334 -0.8436 0.4546 0.4297 0.7178 -0.4187 -0.3955 -0.3965 1.6835 0.7648 0.7825 0.8075 1.7059 0.7846 1.8638 0.7687 0.7915 0.7796 1.6747 0.8105 1.6848 0.7883 0.7967 1.6739 0.8035 0.7934 1.6932 0.8031 0.7965 3.6373 0.9827 1.0214 1.0170 1.6835 0.7648 0.7825 0.8075 1.7059 0.7846 1.8638 0.7687 0.7915 0.7796 1.6747 0.8105 1.6848 0.7883 0.7967 1.6739 0.8035 0.7934 1.6932 0.8031 0.7965 3.6373 0.9827 1.0214 1.0170 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.4681 0.5693 0.5726 0.2951 0.2092 0.6605 0.1472 0.7080 0.7916 0.1608 0.1911 0.7688 0.8658 0.6576 0.1498 0.6933 0.7975 0.6392 0.7922 0.7232 0.7970 0.8554 0.8955 0.9076 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 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 -0.010005144 -857.899381072149 13.10546 -13.13802 -0.03256 4.54553 -3.94102 0.60451 4.71123 -4.42840 0.28283 0.66820 1.69842 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:1.0797,1.4245,1.367;1.5907,.4804,1.5277;1.3747,1.865,.4987;2.4008,-1.1504,.8943;-.3683,2.0928,-2.6199;-1.1094,1.6511,-2.1835;-1.2528,.6101,.8225;.1051,1.1805,1.2229;-.0443,1.4381,-3.2432;-2.0904,.9778,1.1096;2.1017,-.7625,1.7478;1.3568,-1.3466,2.0228;-.0647,-2.34,2.2203;-.6779,-2.1964,1.4844;-.5646,-2.1091,3.0056;1.6315,2.5243,-.869;.8955,2.3595,-1.5067;1.7616,3.4737,-.8474;2.3783,-1.8694,-.715;1.5399,-1.4859,-1.0024;2.2225,-2.8149,-.6672;-1.384,-.3085,-.3047;-.1009,-.4827,-.8624;-1.8622,-1.5571,.1239;-2.2327,.2211,-1.2837; 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 816.4530559299 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 1.953e-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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H O H H O H H B F F F 8.9020 0.4978 0.5048 0.5344 8.8471 0.5259 8.7618 0.4952 0.5636 0.5536 8.9030 0.5367 8.8570 0.5254 0.5704 8.8733 0.5294 0.5666 8.8436 0.5453 0.5702 4.2827 9.4182 9.3955 9.3965 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 -0.9020 0.5022 0.4952 0.4656 -0.8471 0.4741 -0.7618 0.5048 0.4364 0.4464 -0.9030 0.4633 -0.8570 0.4746 0.4296 -0.8733 0.4706 0.4334 -0.8436 0.4547 0.4298 0.7173 -0.4182 -0.3955 -0.3965 1.6828 0.7649 0.7826 0.8075 1.7062 0.7845 1.8636 0.7685 0.7913 0.7796 1.6749 0.8105 1.6847 0.7882 0.7967 1.6742 0.8036 0.7934 1.6932 0.8030 0.7964 3.6381 0.9833 1.0214 1.0168 1.6828 0.7649 0.7826 0.8075 1.7062 0.7845 1.8636 0.7685 0.7913 0.7796 1.6749 0.8105 1.6847 0.7882 0.7967 1.6742 0.8036 0.7934 1.6932 0.8030 0.7964 3.6381 0.9833 1.0214 1.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.4681 0.5693 0.5719 0.2952 0.2094 0.6607 0.1471 0.7086 0.7913 0.1609 0.1916 0.7688 0.8650 0.6576 0.1498 0.6932 0.7975 0.6392 0.7922 0.7234 0.7969 0.8564 0.8955 0.9082 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 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 -0.010003386 -857.899387032767 13.12243 -13.15515 -0.03272 4.55620 -3.94781 0.60839 4.71164 -4.42900 0.28264 0.67163 1.70715 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:1.0797,1.4238,1.3659;1.5914,.4806,1.527;1.3747,1.8657,.4985;2.4011,-1.1506,.8943;-.3681,2.093,-2.6187;-1.11,1.6518,-2.1836;-1.2523,.6096,.822;.1051,1.179,1.2214;-.0432,1.4378,-3.2409;-2.0892,.9789,1.1089;2.1026,-.7626,1.7477;1.3575,-1.3463,2.0228;-.0644,-2.3395,2.2196;-.6779,-2.1957,1.484;-.5641,-2.109,3.0051;1.6311,2.5276,-.868;.8986,2.3608,-1.509;1.7587,3.4777,-.8456;2.3786,-1.872,-.714;1.5404,-1.4887,-1.0019;2.2225,-2.8173,-.6649;-1.3851,-.309,-.3052;-.1028,-.4839,-.8645;-1.8633,-1.5574,.1242;-2.235,.2211,-1.2828; 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 816.3400749988 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 1.953e-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 0.015 sec Total time needed 0.026 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:1.0797,1.4238,1.3659;1.5914,.4806,1.527;1.3747,1.8657,.4985;2.4011,-1.1506,.8943;-.3681,2.093,-2.6187;-1.11,1.6518,-2.1836;-1.2523,.6096,.822;.1051,1.179,1.2214;-.0432,1.4378,-3.2409;-2.0892,.9789,1.1089;2.1026,-.7626,1.7477;1.3575,-1.3463,2.0228;-.0644,-2.3395,2.2196;-.6779,-2.1957,1.484;-.5641,-2.109,3.0051;1.6311,2.5276,-.868;.8986,2.3608,-1.509;1.7587,3.4777,-.8456;2.3786,-1.872,-.714;1.5404,-1.4887,-1.0019;2.2225,-2.8173,-.6649;-1.3851,-.309,-.3052;-.1028,-.4839,-.8645;-1.8633,-1.5574,.1242;-2.235,.2211,-1.2828; -857.97761989 816.34007500 -1674.31769489 -2816.46453206 1142.14683718 -1710.79356678 852.81594689 2.00605251 51.000015899395 51.000015899395 102.000031798791 -54.242671923022 -4.635569455182 -58.878241378204 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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45.7938 46.3534 46.7498 47.1350 47.3557 47.5915 47.6707 47.7737 47.8654 47.9492 47.9958 48.1598 48.2114 48.3869 48.5663 48.7181 49.0047 49.1149 49.5207 49.5863 49.8508 50.0907 50.4228 50.7266 51.2271 51.7971 51.9928 53.1089 53.5991 53.9253 54.7573 55.2651 57.2320 62.1771 65.5314 65.8595 66.2485 66.8023 67.1212 68.3572 68.7647 70.1028 71.3863 72.6658 72.8707 73.1297 73.8202 74.1470 74.9376 75.2630 78.2829 79.9710 83.8888 88.2091 89.1341 89.2264 270.8102 687.9967 689.3152 690.9520 692.3650 695.2673 695.9853 698.3417 890.6819 891.5106 899.2665 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 -0.902072 0.502122 0.495304 0.465556 -0.846983 0.474164 -0.761998 0.504904 0.436378 0.446410 -0.902901 0.463213 -0.857077 0.474579 0.429580 -0.873458 0.470661 0.433440 -0.843531 0.454583 0.429873 0.717381 -0.418159 -0.395478 -0.396491 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 8.9021 0.4979 0.5047 0.5344 8.8470 0.5258 8.7620 0.4951 0.5636 0.5536 8.9029 0.5368 8.8571 0.5254 0.5704 8.8735 0.5293 0.5666 8.8435 0.5454 0.5701 4.2826 9.4182 9.3955 9.3965 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 -0.9021 0.5021 0.4953 0.4656 -0.8470 0.4742 -0.7620 0.5049 0.4364 0.4464 -0.9029 0.4632 -0.8571 0.4746 0.4296 -0.8735 0.4707 0.4334 -0.8435 0.4546 0.4299 0.7174 -0.4182 -0.3955 -0.3965 1.6826 0.7650 0.7826 0.8076 1.7063 0.7845 1.8634 0.7683 0.7913 0.7796 1.6749 0.8106 1.6846 0.7882 0.7967 1.6740 0.8036 0.7933 1.6932 0.8030 0.7963 3.6380 0.9834 1.0214 1.0167 1.6826 0.7650 0.7826 0.8076 1.7063 0.7845 1.8634 0.7683 0.7913 0.7796 1.6749 0.8106 1.6846 0.7882 0.7967 1.6740 0.8036 0.7933 1.6932 0.8030 0.7963 3.6380 0.9834 1.0214 1.0167 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.4683 0.5693 0.5714 0.2950 0.2092 0.6608 0.1470 0.7088 0.7912 0.1609 0.1919 0.7688 0.8645 0.6577 0.1497 0.6931 0.7975 0.6393 0.7922 0.7237 0.7969 0.8568 0.8954 0.9084 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 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 -0.010000635 -857.899391557075 13.13663 -13.16664 -0.03001 4.56099 -3.95125 0.60974 4.71342 -4.43307 0.28035 0.67177 1.70751 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:1.0797,1.4238,1.3659;1.5914,.4806,1.527;1.3747,1.8657,.4985;2.4011,-1.1506,.8943;-.3681,2.093,-2.6187;-1.11,1.6518,-2.1836;-1.2523,.6096,.822;.1051,1.179,1.2214;-.0432,1.4378,-3.2409;-2.0892,.9789,1.1089;2.1026,-.7626,1.7477;1.3575,-1.3463,2.0228;-.0644,-2.3395,2.2196;-.6779,-2.1957,1.484;-.5641,-2.109,3.0051;1.6311,2.5276,-.868;.8986,2.3608,-1.509;1.7587,3.4777,-.8456;2.3786,-1.872,-.714;1.5404,-1.4887,-1.0019;2.2225,-2.8173,-.6649;-1.3851,-.309,-.3052;-.1028,-.4839,-.8645;-1.8633,-1.5574,.1242;-2.235,.2211,-1.2828; 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 816.3400749988 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 1.953e-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:1.0797,1.4238,1.3659;1.5914,.4806,1.527;1.3747,1.8657,.4985;2.4011,-1.1506,.8943;-.3681,2.093,-2.6187;-1.11,1.6518,-2.1836;-1.2523,.6096,.822;.1051,1.179,1.2214;-.0432,1.4378,-3.2409;-2.0892,.9789,1.1089;2.1026,-.7626,1.7477;1.3575,-1.3463,2.0228;-.0644,-2.3395,2.2196;-.6779,-2.1957,1.484;-.5641,-2.109,3.0051;1.6311,2.5276,-.868;.8986,2.3608,-1.509;1.7587,3.4777,-.8456;2.3786,-1.872,-.714;1.5404,-1.4887,-1.0019;2.2225,-2.8173,-.6649;-1.3851,-.309,-.3052;-.1028,-.4839,-.8645;-1.8633,-1.5574,.1242;-2.235,.2211,-1.2828; -857.97762187 816.34007500 -1674.31769687 -2816.46468184 1142.14698497 -1710.79366748 852.81604561 2.00605239 51.000015899317 51.000015899317 102.000031798635 -54.242675487558 -4.635569651721 -58.878245139279 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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