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:.5326,1.877,.9927;.9608,1.3076,1.7378;1.2098,1.9907,.1938;1.519,.8207,3.6743;1.1819,.3786,-2.6416;1.0572,-.4156,-2.112;-1.4711,.6005,.029;-.292,1.3981,.6421;.2677,.641,-2.8913;-2.326,.8318,.4033;1.6094,.4821,2.781;1.2713,-.4555,2.7962;.6166,-1.9492,2.7849;1.0996,-2.4945,2.1588;-.2607,-1.845,2.3819;2.0605,2.1096,-.9391;2.9886,1.9282,-.7746;1.7574,1.4712,-1.6587;-1.462,.98,-2.8821;-1.587,1.0369,-1.9233;-1.9267,.1742,-3.1229;-1.2743,-.8746,.031;-1.6542,-1.385,1.2922;-2.0178,-1.4788,-.9606;.091,-1.0971,-.177; 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 810.4775801684 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 1.979e-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:.5326,1.877,.9927;.9608,1.3076,1.7378;1.2098,1.9907,.1938;1.519,.8207,3.6743;1.1819,.3786,-2.6416;1.0572,-.4156,-2.112;-1.4711,.6005,.029;-.292,1.3981,.6421;.2677,.641,-2.8913;-2.326,.8318,.4033;1.6094,.4821,2.781;1.2713,-.4555,2.7962;.6166,-1.9492,2.7849;1.0996,-2.4945,2.1588;-.2607,-1.845,2.3819;2.0605,2.1096,-.9391;2.9886,1.9282,-.7746;1.7574,1.4712,-1.6587;-1.462,.98,-2.8821;-1.587,1.0369,-1.9233;-1.9267,.1742,-3.1229;-1.2743,-.8746,.031;-1.6542,-1.385,1.2922;-2.0178,-1.4788,-.9606;.091,-1.0971,-.177; -857.98070955 810.47758017 -1668.45828972 -2804.43949048 1135.98120076 -1710.78863066 852.80792111 2.00606560 50.999992014491 50.999992014491 101.999984028982 -54.241716874235 -4.637988359514 -58.879705233749 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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46.4458 46.5285 47.0986 47.3963 47.5977 47.6260 47.7295 47.7562 47.9058 48.1014 48.3106 48.4853 48.5552 48.6849 48.9312 49.1345 49.2295 49.4219 49.6064 49.8622 49.9507 50.4055 50.8736 51.7539 52.3222 52.7421 52.9875 53.5550 54.1243 55.6702 56.6385 61.4539 65.6387 66.5920 66.8765 67.3366 67.9980 68.5472 69.0882 69.2687 70.6551 72.5112 72.9729 73.4804 73.9701 74.2221 75.6013 76.3763 78.3044 79.6730 83.4467 88.4934 89.0315 89.3118 270.4834 688.1160 688.8057 691.3414 693.6891 695.3300 695.5905 698.1005 890.5244 891.7829 899.8380 -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 -0.905528 0.498518 0.501087 0.437527 -0.878685 0.443309 -0.779233 0.511778 0.461154 0.449558 -0.880820 0.475679 -0.855528 0.439274 0.477571 -0.877866 0.436728 0.478136 -0.845256 0.455459 0.435154 0.710942 -0.406528 -0.370826 -0.411606 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 8.9055 0.5015 0.4989 0.5625 8.8787 0.5567 8.7792 0.4882 0.5388 0.5504 8.8808 0.5243 8.8555 0.5607 0.5224 8.8779 0.5633 0.5219 8.8453 0.5445 0.5648 4.2891 9.4065 9.3708 9.4116 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 -0.9055 0.4985 0.5011 0.4375 -0.8787 0.4433 -0.7792 0.5118 0.4612 0.4496 -0.8808 0.4757 -0.8555 0.4393 0.4776 -0.8779 0.4367 0.4781 -0.8453 0.4555 0.4352 0.7109 -0.4065 -0.3708 -0.4116 1.6727 0.7781 0.7717 0.7903 1.6816 0.8015 1.8647 0.7652 0.8120 0.7773 1.6704 0.8005 1.7058 0.7902 0.7877 1.6750 0.7914 0.7978 1.7033 0.8028 0.7963 3.6508 1.0086 1.0420 0.9881 1.6727 0.7781 0.7717 0.7903 1.6816 0.8015 1.8647 0.7652 0.8120 0.7773 1.6704 0.8005 1.7058 0.7902 0.7877 1.6750 0.7914 0.7978 1.7033 0.8028 0.7963 3.6508 1.0086 1.0420 0.9881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5386 0.5064 0.5540 0.2348 0.2620 0.7886 0.7605 0.6627 0.2094 0.2051 0.7687 0.7655 0.1513 0.6117 0.1871 0.7875 0.6861 0.7884 0.5865 0.7156 0.7880 0.8718 1.0001 0.9006 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009961166 -857.902693251540 11.05881 -10.24683 0.81198 10.72277 -10.22704 0.49573 0.90808 0.32268 1.23075 1.55558 3.95397 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:.5318,1.8765,.9925;.9618,1.3074,1.7367;1.208,1.9932,.1933;1.5212,.8197,3.6734;1.1805,.3754,-2.6391;1.0511,-.416,-2.1063;-1.4698,.6011,.0292;-.2925,1.3961,.6424;.2674,.6409,-2.8894;-2.325,.8322,.4034;1.6102,.4811,2.78;1.2716,-.4561,2.796;.6147,-1.9488,2.7851;1.0968,-2.4942,2.1586;-.2623,-1.8439,2.3817;2.0585,2.1099,-.9403;2.9874,1.9339,-.7756;1.7587,1.4674,-1.6572;-1.4622,.9798,-2.8828;-1.5841,1.0398,-1.9239;-1.9255,.1719,-3.1188;-1.2725,-.8743,.0295;-1.652,-1.3859,1.2908;-2.0155,-1.4772,-.9643;.0929,-1.097,-.1794; 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 810.6579172261 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 1.975e-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:.5318,1.8765,.9925;.9618,1.3074,1.7367;1.208,1.9932,.1933;1.5212,.8197,3.6734;1.1805,.3754,-2.6391;1.0511,-.416,-2.1063;-1.4698,.6011,.0292;-.2925,1.3961,.6424;.2674,.6409,-2.8894;-2.325,.8322,.4034;1.6102,.4811,2.78;1.2716,-.4561,2.796;.6147,-1.9488,2.7851;1.0968,-2.4942,2.1586;-.2623,-1.8439,2.3817;2.0585,2.1099,-.9403;2.9874,1.9339,-.7756;1.7587,1.4674,-1.6572;-1.4622,.9798,-2.8828;-1.5841,1.0398,-1.9239;-1.9255,.1719,-3.1188;-1.2725,-.8743,.0295;-1.652,-1.3859,1.2908;-2.0155,-1.4772,-.9643;.0929,-1.097,-.1794; -857.98079299 810.65791723 -1668.63871021 -2804.78637468 1136.14766447 -1710.78767054 852.80687756 2.00606693 50.999989313883 50.999989313883 101.999978627766 -54.241634140730 -4.638021863930 -58.879656004659 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 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46.4387 46.5220 47.1008 47.3949 47.5962 47.6272 47.7284 47.7573 47.9022 48.1034 48.3133 48.4906 48.5551 48.6865 48.9368 49.1197 49.2133 49.4137 49.5977 49.8552 49.9483 50.3941 50.8672 51.7538 52.3118 52.7384 52.9871 53.5515 54.1209 55.6604 56.6320 61.4193 65.6217 66.5771 66.8583 67.3424 68.0065 68.5459 69.1111 69.2487 70.6362 72.5099 72.9819 73.4901 73.9929 74.2268 75.6113 76.3914 78.3304 79.6803 83.4258 88.4795 89.0120 89.2771 270.4520 688.1281 688.8100 691.3467 693.6896 695.3317 695.6069 698.1034 890.5082 891.7617 899.8209 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 -0.905794 0.498510 0.501153 0.437483 -0.878872 0.443493 -0.779480 0.511965 0.460932 0.449750 -0.880863 0.475633 -0.855564 0.439236 0.477534 -0.878014 0.436726 0.477993 -0.845084 0.455223 0.435291 0.712190 -0.406569 -0.371285 -0.411585 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 8.9058 0.5015 0.4988 0.5625 8.8789 0.5565 8.7795 0.4880 0.5391 0.5503 8.8809 0.5244 8.8556 0.5608 0.5225 8.8780 0.5633 0.5220 8.8451 0.5448 0.5647 4.2878 9.4066 9.3713 9.4116 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 -0.9058 0.4985 0.5012 0.4375 -0.8789 0.4435 -0.7795 0.5120 0.4609 0.4497 -0.8809 0.4756 -0.8556 0.4392 0.4775 -0.8780 0.4367 0.4780 -0.8451 0.4552 0.4353 0.7122 -0.4066 -0.3713 -0.4116 1.6724 0.7782 0.7717 0.7904 1.6815 0.8016 1.8645 0.7649 0.8122 0.7772 1.6703 0.8005 1.7057 0.7902 0.7877 1.6746 0.7914 0.7980 1.7035 0.8029 0.7964 3.6491 1.0087 1.0415 0.9883 1.6724 0.7782 0.7717 0.7904 1.6815 0.8016 1.8645 0.7649 0.8122 0.7772 1.6703 0.8005 1.7057 0.7902 0.7877 1.6746 0.7914 0.7980 1.7035 0.8029 0.7964 3.6491 1.0087 1.0415 0.9883 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5388 0.5066 0.5532 0.2346 0.2618 0.7886 0.7597 0.6630 0.2096 0.2056 0.7685 0.7652 0.1513 0.6118 0.1871 0.7876 0.6860 0.7884 0.5864 0.7161 0.7878 0.8716 0.9992 0.8999 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009968929 -857.902702339115 11.04395 -10.23532 0.80862 10.72590 -10.22517 0.50073 0.93188 0.30888 1.24075 1.56335 3.97372 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:.5312,1.875,.9927;.9626,1.3051,1.7343;1.2062,1.9937,.1938;1.5298,.8163,3.6713;1.1782,.3636,-2.6273;1.0365,-.4191,-2.0841;-1.4639,.6028,.0314;-.2946,1.3937,.6422;.2685,.6308,-2.8876;-2.3201,.8332,.4039;1.6134,.4775,2.7776;1.2719,-.4585,2.796;.6071,-1.9478,2.7859;1.0867,-2.4944,2.1587;-.2688,-1.8402,2.3804;2.0513,2.1155,-.9445;2.9828,1.95,-.7856;1.752,1.4681,-1.6564;-1.46,.9798,-2.8833;-1.5805,1.0523,-1.9255;-1.9208,.1668,-3.1059;-1.2659,-.8736,.0245;-1.6461,-1.39,1.2845;-2.0061,-1.4715,-.9768;.1002,-1.0965,-.1847; 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 811.3039768999 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 1.968e-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 0.022 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 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:.5312,1.875,.9927;.9626,1.3051,1.7343;1.2062,1.9937,.1938;1.5298,.8163,3.6713;1.1782,.3636,-2.6273;1.0365,-.4191,-2.0841;-1.4639,.6028,.0314;-.2946,1.3937,.6422;.2685,.6308,-2.8876;-2.3201,.8332,.4039;1.6134,.4775,2.7776;1.2719,-.4585,2.796;.6071,-1.9478,2.7859;1.0867,-2.4944,2.1587;-.2688,-1.8402,2.3804;2.0513,2.1155,-.9445;2.9828,1.95,-.7856;1.752,1.4681,-1.6564;-1.46,.9798,-2.8833;-1.5805,1.0523,-1.9255;-1.9208,.1668,-3.1059;-1.2659,-.8736,.0245;-1.6461,-1.39,1.2845;-2.0061,-1.4715,-.9768;.1002,-1.0965,-.1847; -857.98104775 811.30397690 -1669.28502465 -2806.04884631 1136.76382166 -1710.78455495 852.80350720 2.00607120 50.999985883046 50.999985883046 101.999971766092 -54.241175909885 -4.638130002214 -58.879305912100 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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46.4218 46.5145 47.1057 47.4002 47.5924 47.6378 47.7361 47.7650 47.9007 48.1127 48.3182 48.5057 48.5626 48.6893 48.9541 49.0743 49.1974 49.3970 49.5852 49.8460 49.9448 50.3535 50.8409 51.7683 52.2700 52.7229 52.9902 53.5454 54.0945 55.6330 56.6277 61.3318 65.5711 66.5087 66.8065 67.3582 68.0055 68.5378 69.1276 69.2028 70.5787 72.5056 72.9610 73.5326 74.0642 74.2282 75.6339 76.4158 78.4073 79.6868 83.3726 88.4468 88.9559 89.1993 270.3765 688.1527 688.8242 691.3474 693.6738 695.3422 695.6311 698.1269 890.4668 891.7073 899.7691 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 -0.906081 0.498379 0.500924 0.437278 -0.879806 0.444278 -0.780096 0.512217 0.460297 0.450190 -0.880873 0.475436 -0.855724 0.439107 0.477429 -0.878275 0.436827 0.477832 -0.844315 0.454286 0.435596 0.715489 -0.406495 -0.372508 -0.411392 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 8.9061 0.5016 0.4991 0.5627 8.8798 0.5557 8.7801 0.4878 0.5397 0.5498 8.8809 0.5246 8.8557 0.5609 0.5226 8.8783 0.5632 0.5222 8.8443 0.5457 0.5644 4.2845 9.4065 9.3725 9.4114 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 -0.9061 0.4984 0.5009 0.4373 -0.8798 0.4443 -0.7801 0.5122 0.4603 0.4502 -0.8809 0.4754 -0.8557 0.4391 0.4774 -0.8783 0.4368 0.4778 -0.8443 0.4543 0.4356 0.7155 -0.4065 -0.3725 -0.4114 1.6719 0.7784 0.7721 0.7905 1.6810 0.8019 1.8637 0.7641 0.8126 0.7768 1.6701 0.8007 1.7056 0.7903 0.7879 1.6742 0.7914 0.7983 1.7044 0.8034 0.7964 3.6445 1.0092 1.0402 0.9893 1.6719 0.7784 0.7721 0.7905 1.6810 0.8019 1.8637 0.7641 0.8126 0.7768 1.6701 0.8007 1.7056 0.7903 0.7879 1.6742 0.7914 0.7983 1.7044 0.8034 0.7964 3.6445 1.0092 1.0402 0.9893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.5396 0.5072 0.5510 0.2340 0.2615 0.7888 0.7571 0.6641 0.2098 0.2071 0.7681 0.7645 0.1508 0.6121 0.1869 0.7877 0.6855 0.7884 0.5865 0.7181 0.7871 0.8710 0.9969 0.8978 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009993643 -857.902709250880 10.97790 -10.19525 0.78265 10.73266 -10.22146 0.51121 0.99639 0.25874 1.25513 1.56500 3.97791 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:.5315,1.8756,.9934;.9647,1.3068,1.7346;1.2052,1.996,.1937;1.534,.8143,3.6706;1.1781,.3604,-2.6256;1.0356,-.419,-2.0779;-1.4622,.6023,.0325;-.2941,1.3926,.6431;.2689,.6288,-2.8862;-2.3186,.8327,.4045;1.6155,.4756,2.7766;1.2712,-.4594,2.7947;.604,-1.948,2.7861;1.0842,-2.4966,2.1606;-.2713,-1.8398,2.3791;2.0488,2.118,-.9467;2.9818,1.9587,-.7885;1.7528,1.4658,-1.656;-1.4615,.9798,-2.8864;-1.5796,1.0567,-1.9286;-1.9218,.1647,-3.1033;-1.2651,-.8738,.024;-1.649,-1.3917,1.2815;-2.0032,-1.4705,-.9787;.1012,-1.0971,-.1814; 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 811.3128968784 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 1.967e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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46.4284 46.5158 47.1058 47.4012 47.5957 47.6405 47.7352 47.7658 47.8988 48.1111 48.3198 48.5050 48.5631 48.6925 48.9589 49.0891 49.2002 49.3980 49.5811 49.8520 49.9472 50.3438 50.8495 51.7694 52.2626 52.7248 52.9861 53.5464 54.0890 55.6318 56.6319 61.3550 65.5637 66.4956 66.8117 67.3548 67.9963 68.5421 69.1308 69.2111 70.5913 72.5166 72.9454 73.5223 74.0506 74.2082 75.6204 76.3966 78.4026 79.6616 83.3875 88.4647 88.9783 89.2180 270.3993 688.1427 688.8164 691.3427 693.6541 695.3407 695.6339 698.1172 890.4743 891.7228 899.7823 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 -0.906133 0.498326 0.500883 0.437212 -0.879646 0.444476 -0.779948 0.512323 0.460135 0.450239 -0.880858 0.475414 -0.855763 0.439100 0.477485 -0.878366 0.436802 0.477617 -0.843904 0.453829 0.435744 0.714504 -0.406171 -0.372004 -0.411296 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 8.9061 0.5017 0.4991 0.5628 8.8796 0.5555 8.7799 0.4877 0.5399 0.5498 8.8809 0.5246 8.8558 0.5609 0.5225 8.8784 0.5632 0.5224 8.8439 0.5462 0.5643 4.2855 9.4062 9.3720 9.4113 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 -0.9061 0.4983 0.5009 0.4372 -0.8796 0.4445 -0.7799 0.5123 0.4601 0.4502 -0.8809 0.4754 -0.8558 0.4391 0.4775 -0.8784 0.4368 0.4776 -0.8439 0.4538 0.4357 0.7145 -0.4062 -0.3720 -0.4113 1.6719 0.7786 0.7721 0.7906 1.6812 0.8018 1.8637 0.7639 0.8127 0.7768 1.6701 0.8007 1.7055 0.7903 0.7878 1.6740 0.7914 0.7984 1.7047 0.8036 0.7964 3.6458 1.0095 1.0408 0.9894 1.6719 0.7786 0.7721 0.7906 1.6812 0.8018 1.8637 0.7639 0.8127 0.7768 1.6701 0.8007 1.7055 0.7903 0.7878 1.6740 0.7914 0.7984 1.7047 0.8036 0.7964 3.6458 1.0095 1.0408 0.9894 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.5399 0.5075 0.5505 0.2339 0.2613 0.7888 0.7566 0.6644 0.2100 0.2074 0.7681 0.7650 0.1506 0.6122 0.1868 0.7877 0.6855 0.7884 0.5865 0.7191 0.7868 0.8715 0.9974 0.8975 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009993788 -857.902715533571 10.97811 -10.19197 0.78614 10.74141 -10.22354 0.51787 1.00659 0.25479 1.26138 1.57394 4.00064 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:.5327,1.8761,.9952;.9671,1.305,1.7337;1.2043,2.0006,.1946;1.5406,.8114,3.6695;1.1796,.357,-2.6213;1.038,-.4204,-2.0709;-1.4603,.6018,.0343;-.2928,1.3931,.6438;.2714,.6233,-2.8866;-2.3165,.8324,.4065;1.6196,.4727,2.7753;1.2719,-.4611,2.7933;.6,-1.9484,2.7868;1.0813,-2.5001,2.1648;-.2747,-1.8409,2.3783;2.0454,2.1233,-.949;2.9797,1.9687,-.794;1.7504,1.469,-1.6571;-1.4618,.979,-2.8911;-1.5809,1.0609,-1.934;-1.9229,.1632,-3.1034;-1.2656,-.8739,.0244;-1.6557,-1.3936,1.2786;-2.0004,-1.4686,-.9805;.1011,-1.0977,-.1754; 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 811.2269046350 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 1.967e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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:.5327,1.8761,.9952;.9671,1.305,1.7337;1.2043,2.0006,.1946;1.5406,.8114,3.6695;1.1796,.357,-2.6213;1.038,-.4204,-2.0709;-1.4603,.6018,.0343;-.2928,1.3931,.6438;.2714,.6233,-2.8866;-2.3165,.8324,.4065;1.6196,.4727,2.7753;1.2719,-.4611,2.7933;.6,-1.9484,2.7868;1.0813,-2.5001,2.1648;-.2747,-1.8409,2.3783;2.0454,2.1233,-.949;2.9797,1.9687,-.794;1.7504,1.469,-1.6571;-1.4618,.979,-2.8911;-1.5809,1.0609,-1.934;-1.9229,.1632,-3.1034;-1.2656,-.8739,.0244;-1.6557,-1.3936,1.2786;-2.0004,-1.4686,-.9805;.1011,-1.0977,-.1754; -857.98101783 811.22690463 -1669.20792246 -2805.89963750 1136.69171504 -1710.78784485 852.80682703 2.00606725 50.999977256926 50.999977256926 101.999954513852 -54.241423438577 -4.638065378376 -58.879488816953 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 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F F F 8.9060 0.5016 0.4991 0.5628 8.8796 0.5552 8.7796 0.4877 0.5399 0.5499 8.8808 0.5246 8.8557 0.5609 0.5224 8.8785 0.5632 0.5224 8.8434 0.5467 0.5642 4.2870 9.4059 9.3713 9.4113 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 -0.9060 0.4984 0.5009 0.4372 -0.8796 0.4448 -0.7796 0.5123 0.4601 0.4501 -0.8808 0.4754 -0.8557 0.4391 0.4776 -0.8785 0.4368 0.4776 -0.8434 0.4533 0.4358 0.7130 -0.4059 -0.3713 -0.4113 1.6721 0.7786 0.7722 0.7906 1.6813 0.8016 1.8638 0.7639 0.8128 0.7769 1.6702 0.8007 1.7055 0.7903 0.7877 1.6739 0.7914 0.7984 1.7050 0.8038 0.7964 3.6478 1.0097 1.0417 0.9893 1.6721 0.7786 0.7722 0.7906 1.6813 0.8016 1.8638 0.7639 0.8128 0.7769 1.6702 0.8007 1.7055 0.7903 0.7877 1.6739 0.7914 0.7984 1.7050 0.8038 0.7964 3.6478 1.0097 1.0417 0.9893 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5400 0.5080 0.5502 0.2337 0.2609 0.7889 0.7563 0.6651 0.2098 0.2077 0.7682 0.7660 0.1499 0.6125 0.1865 0.7877 0.6857 0.7884 0.5867 0.7205 0.7868 0.8722 0.9983 0.8972 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009989024 -857.902716955489 10.98925 -10.19814 0.79111 10.74720 -10.22447 0.52273 1.00137 0.25613 1.25751 1.57493 4.00316 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:.5327,1.8761,.9952;.9671,1.305,1.7337;1.2043,2.0006,.1946;1.5406,.8114,3.6695;1.1796,.357,-2.6213;1.038,-.4204,-2.0709;-1.4603,.6018,.0343;-.2928,1.3931,.6438;.2714,.6233,-2.8866;-2.3165,.8324,.4065;1.6196,.4727,2.7753;1.2719,-.4611,2.7933;.6,-1.9484,2.7868;1.0813,-2.5001,2.1648;-.2747,-1.8409,2.3783;2.0454,2.1233,-.949;2.9797,1.9687,-.794;1.7504,1.469,-1.6571;-1.4618,.979,-2.8911;-1.5809,1.0609,-1.934;-1.9229,.1632,-3.1034;-1.2656,-.8739,.0244;-1.6557,-1.3936,1.2786;-2.0004,-1.4686,-.9805;.1011,-1.0977,-.1754; 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 811.2269046350 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 1.967e-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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