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:22,23,24,25,1,7,8;11;5;13;16;19/E:(2,3,4);;;;;/CRV:1.4,5.3,6.3,7.2;;;;;/rA:25nO3HHHOHO3H2HHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.4238,1.7538,1.5559;1.3399,1.3286,1.5335;.347,2.2301,.6693;2.3378,-.4137,1.1491;1.3347,-.9579,-2.6646;.4481,-.7797,-2.3129;-1.0487,-.1307,1.2964;-.3028,.9024,1.4961;1.5957,-1.7649,-2.2119;-1.9962,-.0936,1.5463;2.659,.4948,1.1459;2.8086,.7059,.2057;-3.7267,-.4646,1.702;-4.1709,-.1474,.9113;-3.6179,-1.4096,1.5545;.2962,2.6077,-.895;1.1297,2.2419,-1.2473;-.3848,2.0164,-1.2322;2.562,1.129,-1.5909;2.1713,.3358,-2.041;3.2712,1.4471,-2.1533;-.7765,-1.0088,.1531;-1.7159,-2.0186,.0663;-.824,-.25,-1.0639;.519,-1.5212,.2833; 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 816.8284669503 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 1.995e-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:22,23,24,25,1,7,8;11;5;13;16;19/E:(2,3,4);;;;;/CRV:1.4,5.3,6.3,7.2;;;;;/rA:25nO3HHHOHO3H2HHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.4238,1.7538,1.5559;1.3399,1.3286,1.5335;.347,2.2301,.6693;2.3378,-.4137,1.1491;1.3347,-.9579,-2.6646;.4481,-.7797,-2.3129;-1.0487,-.1307,1.2964;-.3028,.9024,1.4961;1.5957,-1.7649,-2.2119;-1.9962,-.0936,1.5463;2.659,.4948,1.1459;2.8086,.7059,.2057;-3.7267,-.4646,1.702;-4.1709,-.1474,.9113;-3.6179,-1.4096,1.5545;.2962,2.6077,-.895;1.1297,2.2419,-1.2473;-.3848,2.0164,-1.2322;2.562,1.129,-1.5909;2.1713,.3358,-2.041;3.2712,1.4471,-2.1533;-.7765,-1.0088,.1531;-1.7159,-2.0186,.0663;-.824,-.25,-1.0639;.519,-1.5212,.2833; -857.98017518 816.82846695 -1674.80864213 -2817.05161673 1142.24297460 -1710.75689692 852.77672174 2.00610178 51.000111771043 51.000111771043 102.000223542086 -54.234067335722 -4.635819383720 -58.869886719442 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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44.8341 46.1263 46.2944 46.7097 46.8550 47.2000 47.3970 47.4563 47.7051 47.7090 47.8096 47.9165 47.9902 48.0790 48.1553 48.1943 48.3134 48.4826 48.5583 48.7579 49.2130 49.2657 49.4423 50.1268 50.8161 51.2839 51.4432 52.4279 52.5774 53.1012 53.8230 54.2211 55.1409 57.0684 62.0272 64.3363 65.8452 66.3257 66.5904 66.8155 67.3726 68.6678 69.1933 70.4992 71.1898 72.3645 72.9264 73.1689 73.2925 74.7814 74.9684 75.8104 80.7560 83.5638 87.7393 88.8763 89.4988 270.6725 686.9537 688.1861 690.9401 692.1340 694.1057 695.5089 698.3499 889.8510 891.6681 899.0564 -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 -0.885932 0.482123 0.479613 0.447780 -0.852432 0.472454 -0.807781 0.520448 0.440803 0.489401 -0.862392 0.455529 -0.813573 0.434726 0.447559 -0.861192 0.454623 0.442120 -0.884731 0.466569 0.438382 0.710335 -0.378799 -0.432051 -0.403582 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 8.8859 0.5179 0.5204 0.5522 8.8524 0.5275 8.8078 0.4796 0.5592 0.5106 8.8624 0.5445 8.8136 0.5653 0.5524 8.8612 0.5454 0.5579 8.8847 0.5334 0.5616 4.2897 9.3788 9.4321 9.4036 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 -0.8859 0.4821 0.4796 0.4478 -0.8524 0.4725 -0.8078 0.5204 0.4408 0.4894 -0.8624 0.4555 -0.8136 0.4347 0.4476 -0.8612 0.4546 0.4421 -0.8847 0.4666 0.4384 0.7103 -0.3788 -0.4321 -0.4036 1.7075 0.7966 0.7992 0.7966 1.7074 0.7900 1.8227 0.7365 0.7913 0.7773 1.7017 0.8107 1.7282 0.7917 0.7893 1.7005 0.8130 0.8012 1.6826 0.8083 0.7904 3.6471 1.0320 0.9755 0.9990 1.7075 0.7966 0.7992 0.7966 1.7074 0.7900 1.8227 0.7365 0.7913 0.7773 1.7017 0.8107 1.7282 0.7917 0.7893 1.7005 0.8130 0.8012 1.6826 0.8083 0.7904 3.6471 1.0320 0.9755 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5926 0.5958 0.4393 0.2036 0.2020 0.7595 0.6964 0.7840 0.1827 0.2917 0.6369 0.8339 0.1336 0.6945 0.1138 0.7921 0.7703 0.6903 0.7647 0.1210 0.6220 0.7876 0.9804 0.8071 0.9163 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 19 6 7 6 9 6 21 9 12 10 11 11 18 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010238914 -857.899641149882 7.25403 -6.99647 0.25756 10.79831 -10.61060 0.18771 -1.18321 0.15624 -1.02697 1.07529 2.73316 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:22,23,24,25,1,7,8;11;5;13;16;19/E:(2,3,4);;;;;/CRV:1.4,5.3,6.3,7.2;;;;;/rA:25nO3HHHOHO3H2HHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.423,1.7535,1.5545;1.3397,1.3295,1.5331;.3453,2.2297,.6684;2.3325,-.413,1.144;1.3365,-.955,-2.665;.4495,-.7803,-2.3135;-1.0483,-.1319,1.296;-.3027,.9016,1.4954;1.5973,-1.7641,-2.2167;-1.9955,-.0959,1.5468;2.6575,.4939,1.147;2.81,.707,.2079;-3.7249,-.4636,1.7038;-4.1682,-.1438,.9144;-3.619,-1.4083,1.5549;.2969,2.6108,-.8964;1.1299,2.2419,-1.2472;-.3853,2.0228,-1.2372;2.5614,1.1296,-1.5894;2.1745,.3321,-2.0362;3.2718,1.4471,-2.1505;-.7774,-1.0115,.154;-1.7156,-2.023,.0712;-.8284,-.254,-1.0645;.5192,-1.5222,.2812; 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 816.6851925621 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 1.995e-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:22,23,24,25,1,7,8;11;5;13;16;19/E:(2,3,4);;;;;/CRV:1.4,5.3,6.3,7.2;;;;;/rA:25nO3HHHOHO3H2HHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.423,1.7535,1.5545;1.3397,1.3295,1.5331;.3453,2.2297,.6684;2.3325,-.413,1.144;1.3365,-.955,-2.665;.4495,-.7803,-2.3135;-1.0483,-.1319,1.296;-.3027,.9016,1.4954;1.5973,-1.7641,-2.2167;-1.9955,-.0959,1.5468;2.6575,.4939,1.147;2.81,.707,.2079;-3.7249,-.4636,1.7038;-4.1682,-.1438,.9144;-3.619,-1.4083,1.5549;.2969,2.6108,-.8964;1.1299,2.2419,-1.2472;-.3853,2.0228,-1.2372;2.5614,1.1296,-1.5894;2.1745,.3321,-2.0362;3.2718,1.4471,-2.1505;-.7774,-1.0115,.154;-1.7156,-2.023,.0712;-.8284,-.254,-1.0645;.5192,-1.5222,.2812; -857.98013308 816.68519256 -1674.66532564 -2816.76626478 1142.10093913 -1710.75927460 852.77914152 2.00609887 51.000109306953 51.000109306953 102.000218613907 -54.234438428622 -4.635822897826 -58.870261326448 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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46.2882 46.7069 46.8551 47.2018 47.3936 47.4558 47.7036 47.7082 47.8014 47.9147 47.9860 48.0802 48.1518 48.1856 48.3102 48.4897 48.5578 48.7527 49.1993 49.2582 49.4425 50.1166 50.8163 51.2728 51.4444 52.4290 52.5742 53.0935 53.8275 54.2228 55.1435 57.0628 62.0369 64.3506 65.8445 66.3302 66.5910 66.8152 67.3741 68.6662 69.1922 70.4982 71.1959 72.3863 72.8992 73.1645 73.2919 74.7988 75.0065 75.8110 80.7691 83.5677 87.7233 88.8768 89.4868 270.6640 686.9519 688.1972 690.9407 692.1355 694.1157 695.5145 698.3496 889.8440 891.6627 899.0454 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 -0.885953 0.482169 0.479659 0.447771 -0.852234 0.472520 -0.807736 0.520551 0.440802 0.489554 -0.862334 0.455266 -0.813575 0.434794 0.447632 -0.861010 0.454734 0.441885 -0.884895 0.466672 0.438364 0.710687 -0.379079 -0.432505 -0.403739 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 8.8860 0.5178 0.5203 0.5522 8.8522 0.5275 8.8077 0.4794 0.5592 0.5104 8.8623 0.5447 8.8136 0.5652 0.5524 8.8610 0.5453 0.5581 8.8849 0.5333 0.5616 4.2893 9.3791 9.4325 9.4037 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 -0.8860 0.4822 0.4797 0.4478 -0.8522 0.4725 -0.8077 0.5206 0.4408 0.4896 -0.8623 0.4553 -0.8136 0.4348 0.4476 -0.8610 0.4547 0.4419 -0.8849 0.4667 0.4384 0.7107 -0.3791 -0.4325 -0.4037 1.7074 0.7966 0.7992 0.7968 1.7078 0.7900 1.8228 0.7365 0.7912 0.7772 1.7019 0.8109 1.7284 0.7916 0.7892 1.7006 0.8129 0.8010 1.6824 0.8081 0.7904 3.6467 1.0317 0.9747 0.9989 1.7074 0.7966 0.7992 0.7968 1.7078 0.7900 1.8228 0.7365 0.7912 0.7772 1.7019 0.8109 1.7284 0.7916 0.7892 1.7006 0.8129 0.8010 1.6824 0.8081 0.7904 3.6467 1.0317 0.9747 0.9989 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5925 0.5960 0.4394 0.2038 0.2018 0.7592 0.6965 0.7841 0.1829 0.2916 0.6365 0.8345 0.1339 0.6948 0.1139 0.7920 0.7702 0.6900 0.7654 0.1211 0.6215 0.7876 0.9800 0.8074 0.9157 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 19 6 7 6 9 6 21 9 12 10 11 11 18 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010235285 -857.899672145636 7.26360 -7.00513 0.25848 10.82161 -10.63291 0.18871 -1.19206 0.16081 -1.03125 1.07977 2.74456 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:22,23,24,25,1,7,8;11;5;13;16;19/E:(2,3,4);;;;;/CRV:1.4,5.3,6.3,7.2;;;;;/rA:25nO3HHHOHO3H2HHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.4204,1.7523,1.5498;1.3381,1.3297,1.5325;.3428,2.229,.6651;2.3153,-.413,1.1316;1.3442,-.9498,-2.6652;.4561,-.781,-2.3151;-1.047,-.136,1.2954;-.3041,.9005,1.4912;1.6035,-1.7634,-2.2255;-1.9937,-.1028,1.5484;2.6525,.4893,1.152;2.8128,.7087,.2157;-3.7189,-.4606,1.7099;-4.1604,-.1326,.9242;-3.6214,-1.405,1.5566;.3011,2.6185,-.9018;1.1318,2.2398,-1.2492;-.3862,2.0423,-1.2533;2.5635,1.126,-1.5813;2.17,.337,-2.0399;3.2732,1.4506,-2.1388;-.7793,-1.0191,.157;-1.7154,-2.0347,.0854;-.8389,-.2665,-1.066;.5198,-1.5264,.2772; 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 816.3063443892 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 1.991e-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 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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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44.8379 46.1369 46.2769 46.6959 46.8478 47.2091 47.3912 47.4508 47.7037 47.7073 47.7900 47.9087 47.9709 48.0857 48.1442 48.1758 48.3057 48.5094 48.5693 48.7299 49.1649 49.2583 49.4466 50.0971 50.8261 51.2463 51.4443 52.4356 52.5774 53.0548 53.8417 54.2213 55.1499 57.0502 62.0745 64.3700 65.8417 66.3316 66.5939 66.7979 67.3798 68.6789 69.2217 70.4983 71.2099 72.4172 72.8822 73.1549 73.2689 74.8523 75.1143 75.8072 80.8103 83.5893 87.6838 88.8844 89.4633 270.6491 686.9525 688.2138 690.9397 692.1447 694.1466 695.5312 698.3526 889.8407 891.6510 899.0218 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 -0.886264 0.482297 0.479897 0.447854 -0.852555 0.472523 -0.807479 0.520810 0.441571 0.490024 -0.862476 0.455199 -0.813836 0.435084 0.448043 -0.859926 0.454149 0.440999 -0.885308 0.467429 0.438094 0.711284 -0.379841 -0.433366 -0.404205 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 8.8863 0.5177 0.5201 0.5521 8.8526 0.5275 8.8075 0.4792 0.5584 0.5100 8.8625 0.5448 8.8138 0.5649 0.5520 8.8599 0.5459 0.5590 8.8853 0.5326 0.5619 4.2887 9.3798 9.4334 9.4042 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 -0.8863 0.4823 0.4799 0.4479 -0.8526 0.4725 -0.8075 0.5208 0.4416 0.4900 -0.8625 0.4552 -0.8138 0.4351 0.4480 -0.8599 0.4541 0.4410 -0.8853 0.4674 0.4381 0.7113 -0.3798 -0.4334 -0.4042 1.7067 0.7966 0.7992 0.7973 1.7075 0.7899 1.8232 0.7363 0.7905 0.7767 1.7024 0.8108 1.7287 0.7913 0.7890 1.7009 0.8135 0.8009 1.6821 0.8071 0.7906 3.6459 1.0307 0.9730 0.9986 1.7067 0.7966 0.7992 0.7973 1.7075 0.7899 1.8232 0.7363 0.7905 0.7767 1.7024 0.8108 1.7287 0.7913 0.7890 1.7009 0.8135 0.8009 1.6821 0.8071 0.7906 3.6459 1.0307 0.9730 0.9986 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5914 0.5967 0.4393 0.2049 0.2008 0.7580 0.6968 0.7836 0.1833 0.2914 0.6353 0.8364 0.1348 0.6953 0.1136 0.7917 0.7698 0.6895 0.7678 0.1222 0.6200 0.7877 0.9788 0.8088 0.9138 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 19 6 7 6 9 6 21 9 12 10 11 11 18 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010225172 -857.899708071591 7.27168 -7.02932 0.24236 10.91241 -10.69583 0.21658 -1.23658 0.17765 -1.05893 1.10769 2.81552 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:22,23,24,25,1,7,8;11;5;13;16;19/E:(2,3,4);;;;;/CRV:1.4,5.3,6.3,7.2;;;;;/rA:25nO3HHHOHO3H2HHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.4204,1.7526,1.5495;1.3377,1.3289,1.5319;.3433,2.2293,.6646;2.3155,-.4139,1.1339;1.3436,-.9489,-2.666;.4555,-.7805,-2.3148;-1.0467,-.136,1.2959;-.3041,.9007,1.4911;1.6047,-1.7623,-2.2264;-1.9937,-.1022,1.5487;2.6519,.4889,1.1512;2.8109,.7071,.2143;-3.7187,-.461,1.7103;-4.1612,-.1329,.9244;-3.6208,-1.4056,1.5567;.3002,2.6176,-.9023;1.1314,2.2406,-1.2497;-.3864,2.0404,-1.2529;2.562,1.1285,-1.5827;2.1735,.3341,-2.0357;3.2728,1.4508,-2.1404;-.779,-1.0183,.1569;-1.7163,-2.0323,.0838;-.8362,-.2654,-1.0654;.5193,-1.5272,.2789; 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 816.3906658393 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 1.991e-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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42.3613 44.8425 46.1376 46.2837 46.6998 46.8532 47.2090 47.3913 47.4514 47.7022 47.7083 47.7906 47.9115 47.9760 48.0858 48.1478 48.1749 48.3084 48.5089 48.5666 48.7372 49.1745 49.2560 49.4476 50.1057 50.8255 51.2499 51.4466 52.4378 52.5737 53.0610 53.8429 54.2211 55.1503 57.0529 62.0767 64.3578 65.8495 66.3362 66.6025 66.8004 67.3795 68.6830 69.2099 70.5017 71.2141 72.3993 72.8677 73.1568 73.2786 74.8505 75.1015 75.8097 80.8132 83.5936 87.6956 88.8874 89.4731 270.6606 686.9481 688.2121 690.9431 692.1464 694.1454 695.5342 698.3601 889.8443 891.6549 899.0268 -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 -0.886119 0.482230 0.479836 0.447900 -0.852300 0.472596 -0.807465 0.520720 0.441287 0.489974 -0.862450 0.455079 -0.813693 0.435001 0.447994 -0.860317 0.454487 0.441128 -0.885278 0.467222 0.438223 0.710932 -0.379688 -0.433125 -0.404172 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 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AuxInfo=1/0/N:22,23,24,25,1,7,8;11;5;13;16;19/E:(2,3,4);;;;;/CRV:1.4,5.3,6.3,7.2;;;;;/rA:25nO3HHHOHO3H2HHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.4196,1.7538,1.5482;1.337,1.33,1.529;.3413,2.2298,.6629;2.3124,-.4172,1.1363;1.3432,-.9479,-2.6662;.4553,-.7809,-2.313;-1.046,-.1363,1.2966;-.3035,.9004,1.4915;1.6078,-1.7611,-2.2275;-1.9931,-.1022,1.5499;2.6489,.4857,1.1507;2.8085,.7037,.2137;-3.718,-.461,1.712;-4.1622,-.1326,.9264;-3.6192,-1.4057,1.5572;.3004,2.6171,-.904;1.1318,2.2403,-1.2506;-.3866,2.0403,-1.2533;2.5616,1.131,-1.5832;2.1756,.3347,-2.0344;3.2728,1.4525,-2.1408;-.7782,-1.0179,.1567;-1.7173,-2.0294,.0809;-.8315,-.2646,-1.0643;.519,-1.5293,.2811; 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 816.5337269113 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 1.991e-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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AuxInfo=1/0/N:22,23,24,25,1,7,8;11;5;13;16;19/E:(2,3,4);;;;;/CRV:1.4,5.3,6.3,7.2;;;;;/rA:25nO3HHHOHO3H2HHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.4188,1.7541,1.5466;1.3349,1.3273,1.5295;.3439,2.2305,.6613;2.3073,-.4185,1.1361;1.3446,-.9466,-2.6661;.4572,-.7806,-2.3112;-1.0454,-.1371,1.2965;-.3061,.9022,1.488;1.6107,-1.7604,-2.2295;-1.9923,-.1039,1.5508;2.6462,.4835,1.1508;2.8069,.7016,.214;-3.7165,-.4606,1.7147;-4.1614,-.1304,.9304;-3.6189,-1.4051,1.5583;.3007,2.6182,-.9057;1.1322,2.2407,-1.2518;-.3869,2.043,-1.2566;2.5613,1.1327,-1.5825;2.1762,.3361,-2.0341;3.2732,1.4544,-2.1394;-.7779,-1.0193,.157;-1.7176,-2.0304,.0815;-.8305,-.2668,-1.0642;.5191,-1.5315,.2817; 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 816.5314239237 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 1.990e-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 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42.3404 44.8447 46.1375 46.2935 46.7078 46.8618 47.2094 47.3924 47.4473 47.7007 47.7139 47.7980 47.9160 47.9777 48.0860 48.1547 48.1756 48.3132 48.5135 48.5684 48.7441 49.1951 49.2653 49.4502 50.1255 50.8317 51.2501 51.4516 52.4373 52.5791 53.0647 53.8455 54.2171 55.1410 57.0576 62.0729 64.3435 65.8618 66.3489 66.6327 66.8245 67.3770 68.6999 69.2045 70.5054 71.2278 72.3794 72.8822 73.1621 73.3059 74.8621 75.0759 75.8184 80.8120 83.5953 87.7189 88.8873 89.4929 270.6760 686.9519 688.2147 690.9587 692.1609 694.1437 695.5433 698.3739 889.8623 891.6567 899.0331 -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 -0.886105 0.482103 0.479775 0.448272 -0.852449 0.472856 -0.807659 0.520483 0.440992 0.489937 -0.862657 0.454992 -0.813516 0.434924 0.447982 -0.860633 0.454835 0.441077 -0.885118 0.467083 0.438346 0.710581 -0.379501 -0.432305 -0.404295 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 8.8861 0.5179 0.5202 0.5517 8.8524 0.5271 8.8077 0.4795 0.5590 0.5101 8.8627 0.5450 8.8135 0.5651 0.5520 8.8606 0.5452 0.5589 8.8851 0.5329 0.5617 4.2894 9.3795 9.4323 9.4043 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 -0.8861 0.4821 0.4798 0.4483 -0.8524 0.4729 -0.8077 0.5205 0.4410 0.4899 -0.8627 0.4550 -0.8135 0.4349 0.4480 -0.8606 0.4548 0.4411 -0.8851 0.4671 0.4383 0.7106 -0.3795 -0.4323 -0.4043 1.7069 0.7967 0.7993 0.7972 1.7075 0.7898 1.8229 0.7365 0.7909 0.7769 1.7021 0.8110 1.7290 0.7915 0.7890 1.7002 0.8129 0.8008 1.6824 0.8075 0.7905 3.6468 1.0311 0.9745 0.9984 1.7069 0.7967 0.7993 0.7972 1.7075 0.7898 1.8229 0.7365 0.7909 0.7769 1.7021 0.8110 1.7290 0.7915 0.7890 1.7002 0.8129 0.8008 1.6824 0.8075 0.7905 3.6468 1.0311 0.9745 0.9984 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5915 0.5967 0.4393 0.2050 0.2009 0.7572 0.6960 0.7842 0.1835 0.2918 0.6351 0.8359 0.1351 0.6954 0.1136 0.7919 0.7698 0.6886 0.7679 0.1225 0.6203 0.7876 0.9792 0.8099 0.9135 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 19 6 7 6 9 6 21 9 12 10 11 11 18 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010230615 -857.899714092427 7.26357 -7.01784 0.24573 10.90891 -10.70001 0.20890 -1.23569 0.17979 -1.05590 1.10406 2.80629 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:22,23,24,25,1,7,8;11;5;13;16;19/E:(2,3,4);;;;;/CRV:1.4,5.3,6.3,7.2;;;;;/rA:25nO3HHHOHO3H2HHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.4188,1.7541,1.5466;1.3349,1.3273,1.5295;.3439,2.2305,.6613;2.3073,-.4185,1.1361;1.3446,-.9466,-2.6661;.4572,-.7806,-2.3112;-1.0454,-.1371,1.2965;-.3061,.9022,1.488;1.6107,-1.7604,-2.2295;-1.9923,-.1039,1.5508;2.6462,.4835,1.1508;2.8069,.7016,.214;-3.7165,-.4606,1.7147;-4.1614,-.1304,.9304;-3.6189,-1.4051,1.5583;.3007,2.6182,-.9057;1.1322,2.2407,-1.2518;-.3869,2.043,-1.2566;2.5613,1.1327,-1.5825;2.1762,.3361,-2.0341;3.2732,1.4544,-2.1394;-.7779,-1.0193,.157;-1.7176,-2.0304,.0815;-.8305,-.2668,-1.0642;.5191,-1.5315,.2817; 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 816.5314239237 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 1.990e-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 0.014 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 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