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:.4182,1.7706,1.2689;1.0359,.9817,1.5388;.5851,1.992,.2744;2.5251,-.3958,1.2556;1.9689,.0503,-2.0113;1.299,-.6828,-1.955;-1.9767,.9005,1.3736;-.5496,1.4387,1.3325;2.3177,.029,-2.9087;-2.1193,.5958,2.2793;1.885,-.1463,1.9753;1.2873,-.8997,2.0471;.2132,-1.9169,-1.7284;-.4438,-1.8625,-2.436;-.2906,-1.7117,-.9253;.7568,2.2844,-1.1837;1.2172,1.4905,-1.5498;-.1358,2.2382,-1.5462;3.5595,-.8205,.0235;3.0771,-.4785,-.7634;3.467,-1.7795,-.0447;-2.2606,-.1436,.3966;-1.3521,-1.2337,.5401;-3.5522,-.6531,.5412;-2.1028,.4098,-.8746; 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 795.7842178626 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.093e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.035 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.4182,1.7706,1.2689;1.0359,.9817,1.5388;.5851,1.992,.2744;2.5251,-.3958,1.2556;1.9689,.0503,-2.0113;1.299,-.6828,-1.955;-1.9767,.9005,1.3736;-.5496,1.4387,1.3325;2.3177,.029,-2.9087;-2.1193,.5958,2.2793;1.885,-.1463,1.9753;1.2873,-.8997,2.0471;.2132,-1.9169,-1.7284;-.4438,-1.8625,-2.436;-.2906,-1.7117,-.9253;.7568,2.2844,-1.1837;1.2172,1.4905,-1.5498;-.1358,2.2382,-1.5462;3.5595,-.8205,.0235;3.0771,-.4785,-.7634;3.467,-1.7795,-.0447;-2.2606,-.1436,.3966;-1.3521,-1.2337,.5401;-3.5522,-.6531,.5412;-2.1028,.4098,-.8746; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1771 GEPOL Volume 1151.7098 GEPOL Surface-area 857.9026 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02532846 795.78421786 -1653.80954632 -2774.71526378 1120.90571746 -0.07910688 -1710.71489471 852.68956626 2.00625757 51.000053354301 51.000053354301 102.000106708601 -54.241131916149 -4.637677723853 -58.878809640002 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5138 -681.3500 -681.2840 -531.3897 -530.5432 -530.5391 -530.5057 -530.4912 -530.2395 -530.2027 -191.7782 -35.3625 -34.0795 -34.0220 -31.8632 -30.7683 -30.5617 -30.4009 -30.1259 -29.8899 -29.8633 -17.2104 -17.1693 -16.9868 -16.4083 -16.2732 -16.2085 -16.1861 -15.9192 -15.7104 -14.9907 -14.8279 -13.4922 -13.3299 -13.0025 -12.8503 -12.6950 -12.5313 -12.4701 -12.2937 -11.8945 -11.8152 -11.7433 -11.3011 -11.0424 -10.4830 -10.4251 -10.3456 -10.2424 -10.0984 -10.0484 2.8574 4.1326 4.2606 4.4852 5.0257 5.3248 6.7153 6.8403 7.2778 7.7787 7.9033 8.3616 8.6118 9.1596 9.6016 10.0217 10.4173 10.4791 12.6959 12.8917 13.8520 15.2015 20.5980 21.8711 22.3188 23.2244 23.3458 23.5592 24.0579 24.5079 24.7976 25.0769 25.8687 26.0889 26.2340 26.6238 26.8592 27.0535 27.6210 27.7621 28.0105 28.9794 29.3752 29.9119 30.0302 31.0532 31.1453 31.3338 31.6867 31.7725 32.2455 32.4110 32.4903 32.7618 32.8892 33.2787 33.4809 33.8006 33.8951 34.3983 34.7549 35.1876 35.4199 35.8578 36.2661 36.6510 37.0743 37.5473 37.7964 38.1265 38.6493 40.0334 41.3284 42.5119 45.0032 46.3450 46.5606 46.8289 46.9932 47.5041 47.7104 47.8164 47.9883 48.0950 48.2081 48.2206 48.3099 48.3788 48.4094 48.4796 48.6258 48.7846 49.2588 49.2740 49.4573 49.5308 49.7750 50.1064 50.5048 51.2910 51.9973 52.4229 52.6464 53.2805 53.5036 53.9726 54.4271 56.4924 62.4596 65.8346 67.2520 67.4570 67.6793 67.9534 68.6603 69.2748 69.6294 70.9095 72.8914 73.5580 73.9284 74.3141 75.0966 75.6669 75.9520 78.7247 79.0224 83.5958 87.4136 88.9694 89.2429 270.6017 688.2036 689.5604 692.6939 694.5597 695.6201 696.0653 698.5665 890.0892 891.1721 898.7025 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 -0.911909 0.506732 0.504826 0.475219 -0.895801 0.481532 -0.768656 0.521247 0.476083 0.481656 -0.908404 0.471009 -0.894359 0.470592 0.476690 -0.903614 0.481652 0.470715 -0.906814 0.469053 0.462528 0.686079 -0.429448 -0.405700 -0.410907 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 8.9119 0.4933 0.4952 0.5248 8.8958 0.5185 8.7687 0.4788 0.5239 0.5183 8.9084 0.5290 8.8944 0.5294 0.5233 8.9036 0.5183 0.5293 8.9068 0.5309 0.5375 4.3139 9.4294 9.4057 9.4109 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 -0.9119 0.5067 0.5048 0.4752 -0.8958 0.4815 -0.7687 0.5212 0.4761 0.4817 -0.9084 0.4710 -0.8944 0.4706 0.4767 -0.9036 0.4817 0.4707 -0.9068 0.4691 0.4625 0.6861 -0.4294 -0.4057 -0.4109 1.6724 0.7692 0.7722 0.8024 1.7068 0.7911 1.8753 0.7539 0.7586 0.7477 1.6570 0.7650 1.6633 0.7635 0.7892 1.6686 0.7914 0.7680 1.6475 0.8024 0.7708 3.6850 0.9762 0.9916 0.9818 1.6724 0.7692 0.7722 0.8024 1.7068 0.7911 1.8753 0.7539 0.7586 0.7477 1.6570 0.7650 1.6633 0.7635 0.7892 1.6686 0.7914 0.7680 1.6475 0.8024 0.7708 3.6850 0.9762 0.9916 0.9818 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5265 0.5342 0.5373 0.2406 0.2377 0.6198 0.1823 0.6143 0.7564 0.1537 0.1397 0.1715 0.2113 0.7391 0.8867 0.7594 0.7642 0.6916 0.6359 0.7568 0.6620 0.7709 0.8389 0.9606 0.9325 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 5 12 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009736142 -857.950328764459 22.50454 -20.14507 2.35947 2.13965 -3.14376 -1.00411 -3.70009 2.12810 -1.57199 3.00774 7.64507 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:.4182,1.7718,1.2672;1.0419,.9888,1.5426;.5826,1.9893,.271;2.5221,-.3984,1.2555;1.9715,.0483,-2.0084;1.2974,-.6796,-1.9568;-1.9762,.9001,1.3762;-.5465,1.4328,1.3351;2.3168,.0309,-2.9074;-2.1208,.5984,2.2807;1.8803,-.1489,1.9735;1.2825,-.9021,2.0435;.211,-1.9202,-1.7341;-.4425,-1.8526,-2.439;-.289,-1.7131,-.9299;.7565,2.2824,-1.1856;1.2164,1.4878,-1.5524;-.1345,2.2392,-1.5513;3.5624,-.8143,.0238;3.0747,-.4925,-.7657;3.4912,-1.7736,-.0328;-2.2634,-.1435,.4;-1.3556,-1.2339,.5385;-3.5571,-.6499,.5481;-2.1103,.4099,-.8724; 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 795.5046662054 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.090e-02 Time for diagonalization 0.012 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 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.4182,1.7718,1.2672;1.0419,.9888,1.5426;.5826,1.9893,.271;2.5221,-.3984,1.2555;1.9715,.0483,-2.0084;1.2974,-.6796,-1.9568;-1.9762,.9001,1.3762;-.5465,1.4328,1.3351;2.3168,.0309,-2.9074;-2.1208,.5984,2.2807;1.8803,-.1489,1.9735;1.2825,-.9021,2.0435;.211,-1.9202,-1.7341;-.4425,-1.8526,-2.439;-.289,-1.7131,-.9299;.7565,2.2824,-1.1856;1.2164,1.4878,-1.5524;-.1345,2.2392,-1.5513;3.5624,-.8143,.0238;3.0747,-.4925,-.7657;3.4912,-1.7736,-.0328;-2.2634,-.1435,.4;-1.3556,-1.2339,.5385;-3.5571,-.6499,.5481;-2.1103,.4099,-.8724; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1767 GEPOL Volume 1151.5251 GEPOL Surface-area 858.3160 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02540876 795.50466621 -1653.53007496 -2774.15609646 1120.62602150 -0.07935785 -1710.73117332 852.70576456 2.00623855 51.000055495355 51.000055495355 102.000110990709 -54.243167642578 -4.637769490987 -58.880937133566 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5170 -681.3438 -681.2773 -531.3879 -530.5484 -530.5441 -530.4917 -530.4906 -530.2254 -530.1962 -191.7780 -35.3558 -34.0752 -34.0135 -31.8586 -30.7825 -30.5669 -30.4138 -30.1381 -29.9049 -29.8739 -17.2105 -17.1669 -16.9922 -16.4136 -16.2731 -16.2208 -16.1922 -15.9439 -15.7121 -14.9883 -14.8243 -13.4948 -13.3244 -13.0017 -12.8497 -12.6901 -12.5331 -12.4648 -12.2917 -11.9034 -11.8195 -11.7382 -11.2974 -11.0409 -10.4816 -10.4260 -10.3457 -10.2547 -10.1011 -10.0503 2.8637 4.1349 4.2741 4.4983 5.0316 5.3345 6.7201 6.8477 7.2826 7.7814 7.9123 8.3612 8.6108 9.1782 9.5960 10.0220 10.4089 10.4867 12.6971 12.9033 13.8345 15.1953 20.5999 21.8795 22.3406 23.2382 23.3302 23.5766 24.0710 24.5124 24.8201 25.0802 25.8832 26.0995 26.2416 26.6182 26.8715 27.0539 27.6280 27.7681 28.0165 28.9688 29.3806 29.9220 30.0306 31.0553 31.1605 31.3370 31.6857 31.7838 32.2702 32.4152 32.4967 32.7798 32.8815 33.2842 33.4785 33.8014 33.8967 34.3807 34.7518 35.1884 35.4060 35.8618 36.2740 36.6475 37.0451 37.5540 37.7852 38.1108 38.6379 40.0399 41.3124 42.5360 44.9997 46.3485 46.5516 46.8400 46.9983 47.5105 47.7174 47.8071 47.9835 48.0863 48.2031 48.2152 48.3032 48.3720 48.4024 48.4733 48.6167 48.7811 49.2497 49.2659 49.4429 49.5219 49.7702 50.0961 50.5237 51.2889 51.9896 52.4257 52.6389 53.2584 53.4989 53.9688 54.4289 56.5018 62.4744 65.8314 67.2353 67.5032 67.7811 67.9576 68.7062 69.3473 69.6030 70.9196 72.9323 73.5839 73.9494 74.3753 75.0873 75.6711 75.8796 78.7413 79.0210 83.5972 87.4022 88.9731 89.2170 270.5938 688.2022 689.5897 692.6865 694.5592 695.6350 696.0549 698.5627 890.0898 891.1549 898.6890 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 -0.912219 0.506961 0.504916 0.475220 -0.895223 0.481488 -0.768478 0.521273 0.476316 0.481664 -0.908402 0.471057 -0.893970 0.470379 0.476294 -0.903561 0.481718 0.470809 -0.907118 0.469146 0.462525 0.686387 -0.428937 -0.406864 -0.411381 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 8.9122 0.4930 0.4951 0.5248 8.8952 0.5185 8.7685 0.4787 0.5237 0.5183 8.9084 0.5289 8.8940 0.5296 0.5237 8.9036 0.5183 0.5292 8.9071 0.5309 0.5375 4.3136 9.4289 9.4069 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 -0.9122 0.5070 0.5049 0.4752 -0.8952 0.4815 -0.7685 0.5213 0.4763 0.4817 -0.9084 0.4711 -0.8940 0.4704 0.4763 -0.9036 0.4817 0.4708 -0.9071 0.4691 0.4625 0.6864 -0.4289 -0.4069 -0.4114 1.6721 0.7690 0.7720 0.8024 1.7076 0.7912 1.8754 0.7539 0.7583 0.7476 1.6570 0.7650 1.6636 0.7636 0.7894 1.6687 0.7913 0.7678 1.6468 0.8025 0.7707 3.6847 0.9769 0.9900 0.9811 1.6721 0.7690 0.7720 0.8024 1.7076 0.7912 1.8754 0.7539 0.7583 0.7476 1.6570 0.7650 1.6636 0.7636 0.7894 1.6687 0.7913 0.7678 1.6468 0.8025 0.7707 3.6847 0.9769 0.9900 0.9811 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5267 0.5337 0.5375 0.2403 0.2380 0.6199 0.1821 0.6152 0.7563 0.1539 0.1399 0.1709 0.2111 0.7391 0.8871 0.7593 0.7643 0.6928 0.6356 0.7568 0.6619 0.7710 0.8404 0.9590 0.9322 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 5 12 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009726834 -857.950534037948 22.55652 -20.16239 2.39414 2.13585 -3.13711 -1.00127 -3.71931 2.14808 -1.57122 3.03367 7.71098 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:.4189,1.7697,1.2642;1.0343,.9778,1.5345;.5811,1.9906,.2679;2.522,-.3975,1.2563;1.976,.0435,-2.0044;1.3011,-.682,-1.9593;-1.9765,.8999,1.3822;-.5473,1.4372,1.3335;2.3174,.0328,-2.9052;-2.1233,.6018,2.2862;1.8765,-.1513,1.9718;1.281,-.9064,2.0383;.2043,-1.9244,-1.7444;-.4457,-1.8372,-2.4474;-.2906,-1.7162,-.9381;.7581,2.2782,-1.1878;1.2168,1.4817,-1.5534;-.1306,2.2398,-1.5591;3.5719,-.8057,.0276;3.0771,-.4999,-.7623;3.5246,-1.7657,-.0203;-2.2688,-.1424,.4069;-1.361,-1.2322,.5383;-3.5646,-.6464,.5612;-2.1233,.4111,-.8671; 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 794.9246619890 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.097e-02 Time for diagonalization 0.012 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 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.4189,1.7697,1.2642;1.0343,.9778,1.5345;.5811,1.9906,.2679;2.522,-.3975,1.2563;1.976,.0435,-2.0044;1.3011,-.682,-1.9593;-1.9765,.8999,1.3822;-.5473,1.4372,1.3335;2.3174,.0328,-2.9052;-2.1233,.6018,2.2862;1.8765,-.1513,1.9718;1.281,-.9064,2.0383;.2043,-1.9244,-1.7444;-.4457,-1.8372,-2.4474;-.2906,-1.7162,-.9381;.7581,2.2782,-1.1878;1.2168,1.4817,-1.5534;-.1306,2.2398,-1.5591;3.5719,-.8057,.0276;3.0771,-.4999,-.7623;3.5246,-1.7657,-.0203;-2.2688,-.1424,.4069;-1.361,-1.2322,.5383;-3.5646,-.6464,.5612;-2.1233,.4111,-.8671; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1772 GEPOL Volume 1151.5320 GEPOL Surface-area 859.0084 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02528646 794.92466199 -1652.94994845 -2773.00195938 1120.05201092 -0.07983202 -1710.74381173 852.71852527 2.00622334 51.000060489019 51.000060489019 102.000120978038 -54.244881818976 -4.637765509991 -58.882647328966 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5151 -681.3341 -681.2666 -531.3825 -530.5597 -530.5456 -530.4992 -530.4861 -530.2207 -530.1868 -191.7742 -35.3446 -34.0681 -33.9989 -31.8575 -30.7939 -30.5749 -30.4226 -30.1490 -29.9178 -29.8789 -17.2057 -17.1652 -16.9945 -16.4149 -16.2752 -16.2311 -16.2021 -15.9672 -15.7098 -14.9823 -14.8176 -13.4961 -13.3160 -12.9946 -12.8468 -12.6879 -12.5315 -12.4604 -12.2897 -11.9111 -11.8206 -11.7296 -11.2902 -11.0353 -10.4857 -10.4298 -10.3506 -10.2657 -10.1045 -10.0446 2.8663 4.1368 4.2828 4.5017 5.0327 5.3379 6.7215 6.8485 7.2870 7.7766 7.9135 8.3579 8.6081 9.1915 9.5888 10.0204 10.4199 10.4783 12.7065 12.9122 13.8115 15.1876 20.5929 21.8744 22.3623 23.2498 23.3407 23.6020 24.0872 24.5215 24.8442 25.0744 25.9009 26.1088 26.2480 26.6118 26.8703 27.0837 27.6374 27.7584 28.0179 28.9543 29.3795 29.9256 30.0375 31.0438 31.1805 31.3511 31.6864 31.7996 32.2633 32.4181 32.5023 32.8001 32.8653 33.2898 33.4725 33.7833 33.9021 34.3476 34.7476 35.1853 35.3890 35.8498 36.2386 36.6295 36.9912 37.5660 37.7734 38.0810 38.6483 40.0493 41.3423 42.5446 45.0038 46.3455 46.5530 46.8552 46.9937 47.5113 47.7111 47.8016 47.9819 48.0787 48.1968 48.2108 48.3022 48.3658 48.3996 48.4791 48.6012 48.7713 49.2334 49.2627 49.4253 49.5314 49.7646 50.0883 50.5365 51.2846 51.9923 52.4249 52.6363 53.2513 53.5042 53.9582 54.4160 56.5205 62.4995 65.8283 67.2054 67.5123 67.8243 67.9288 68.7457 69.4109 69.5754 70.9219 72.9599 73.5704 73.9633 74.4275 75.0634 75.6316 75.8207 78.7922 79.0263 83.5871 87.3939 88.9661 89.1973 270.5913 688.1892 689.6015 692.6659 694.5531 695.6366 696.0394 698.5818 890.0994 891.1254 898.6702 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 -0.912312 0.506834 0.505051 0.475300 -0.894465 0.481341 -0.768397 0.521116 0.476567 0.481665 -0.908022 0.471327 -0.893577 0.470270 0.475747 -0.903589 0.481751 0.470997 -0.907526 0.469366 0.462708 0.686569 -0.428065 -0.408532 -0.412123 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 8.9123 0.4932 0.4949 0.5247 8.8945 0.5187 8.7684 0.4789 0.5234 0.5183 8.9080 0.5287 8.8936 0.5297 0.5243 8.9036 0.5182 0.5290 8.9075 0.5306 0.5373 4.3134 9.4281 9.4085 9.4121 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 -0.9123 0.5068 0.5051 0.4753 -0.8945 0.4813 -0.7684 0.5211 0.4766 0.4817 -0.9080 0.4713 -0.8936 0.4703 0.4757 -0.9036 0.4818 0.4710 -0.9075 0.4694 0.4627 0.6866 -0.4281 -0.4085 -0.4121 1.6720 0.7688 0.7718 0.8024 1.7086 0.7914 1.8753 0.7541 0.7581 0.7476 1.6576 0.7648 1.6636 0.7637 0.7897 1.6686 0.7911 0.7674 1.6461 0.8023 0.7705 3.6845 0.9779 0.9877 0.9800 1.6720 0.7688 0.7718 0.8024 1.7086 0.7914 1.8753 0.7541 0.7581 0.7476 1.6576 0.7648 1.6636 0.7637 0.7897 1.6686 0.7911 0.7674 1.6461 0.8023 0.7705 3.6845 0.9779 0.9877 0.9800 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5258 0.5333 0.5386 0.2409 0.2382 0.6202 0.1818 0.6167 0.7562 0.1541 0.1396 0.1698 0.2103 0.7391 0.8878 0.7591 0.7644 0.6947 0.6352 0.7569 0.6619 0.7709 0.8431 0.9566 0.9317 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 5 12 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009711244 -857.950601309253 22.63085 -20.19694 2.43391 2.13091 -3.11988 -0.98897 -3.77885 2.18758 -1.59127 3.07150 7.80713 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:.4196,1.7686,1.2593;1.0358,.9779,1.5344;.5794,1.9831,.2606;2.521,-.3972,1.2577;1.9813,.036,-1.9999;1.307,-.6887,-1.9612;-1.9777,.9007,1.3891;-.5453,1.4352,1.3346;2.3198,.0325,-2.902;-2.128,.6072,2.2939;1.8687,-.157,1.9688;1.274,-.9135,2.0262;.1923,-1.9294,-1.7597;-.4552,-1.8158,-2.4618;-.2965,-1.7218,-.9503;.7591,2.2719,-1.1917;1.2183,1.4737,-1.554;-.1267,2.2378,-1.5703;3.5873,-.7918,.0358;3.0864,-.5001,-.7554;3.5695,-1.7533,-.0069;-2.2769,-.1402,.4157;-1.3698,-1.2296,.5397;-3.5743,-.6421,.5778;-2.1395,.4129,-.8603; 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 794.0566372871 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.101e-02 Time for diagonalization 0.012 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 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.4196,1.7686,1.2593;1.0358,.9779,1.5344;.5794,1.9831,.2606;2.521,-.3972,1.2577;1.9813,.036,-1.9999;1.307,-.6887,-1.9612;-1.9777,.9007,1.3891;-.5453,1.4352,1.3346;2.3198,.0325,-2.902;-2.128,.6072,2.2939;1.8687,-.157,1.9688;1.274,-.9135,2.0262;.1923,-1.9294,-1.7597;-.4552,-1.8158,-2.4618;-.2965,-1.7218,-.9503;.7591,2.2719,-1.1917;1.2183,1.4737,-1.554;-.1267,2.2378,-1.5703;3.5873,-.7918,.0358;3.0864,-.5001,-.7554;3.5695,-1.7533,-.0069;-2.2769,-.1402,.4157;-1.3698,-1.2296,.5397;-3.5743,-.6421,.5778;-2.1395,.4129,-.8603; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1770 GEPOL Volume 1152.2543 GEPOL Surface-area 860.3482 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02512276 794.05663729 -1652.08176004 -2771.29678133 1119.21502129 -0.08030769 -1710.74227117 852.71714842 2.00622478 51.000064266207 51.000064266207 102.000128532414 -54.244675480333 -4.637535436784 -58.882210917116 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5078 -681.3226 -681.2539 -531.3772 -530.5718 -530.5502 -530.5038 -530.4937 -530.2266 -530.1816 -191.7655 -35.3317 -34.0584 -33.9819 -31.8508 -30.7973 -30.5760 -30.4222 -30.1536 -29.9223 -29.8759 -17.2005 -17.1563 -16.9968 -16.4107 -16.2801 -16.2300 -16.2080 -15.9817 -15.7038 -14.9738 -14.8091 -13.4955 -13.3055 -12.9868 -12.8388 -12.6785 -12.5303 -12.4505 -12.2834 -11.9159 -11.8179 -11.7196 -11.2804 -11.0266 -10.4867 -10.4344 -10.3542 -10.2728 -10.1070 -10.0393 2.8623 4.1317 4.2862 4.4877 5.0268 5.3297 6.7023 6.8490 7.2870 7.7673 7.9049 8.3509 8.6048 9.1809 9.5658 10.0214 10.4144 10.4804 12.7189 12.9294 13.7919 15.1869 20.6026 21.8754 22.3902 23.2503 23.3452 23.6379 24.0855 24.5279 24.8612 25.0787 25.9119 26.1061 26.2392 26.5863 26.8630 27.0970 27.6328 27.7557 28.0149 28.9217 29.3682 29.9249 30.0435 31.0342 31.1937 31.3596 31.6754 31.8162 32.2190 32.4084 32.5006 32.8015 32.8520 33.2813 33.4618 33.7716 33.9057 34.3176 34.7416 35.1861 35.3713 35.8483 36.2318 36.6107 36.9371 37.5739 37.7535 38.0530 38.6314 40.0640 41.3228 42.5514 45.0150 46.3512 46.5478 46.8706 46.9911 47.5168 47.7091 47.7991 47.9786 48.0717 48.1896 48.2078 48.3014 48.3654 48.4016 48.4866 48.5883 48.7726 49.2252 49.2698 49.4146 49.5351 49.7631 50.0866 50.5561 51.2881 51.9964 52.4376 52.6488 53.2387 53.4832 53.9487 54.4145 56.5520 62.5339 65.8206 67.1566 67.4822 67.8118 67.8677 68.7598 69.3958 69.5448 70.9373 72.9857 73.4861 73.9709 74.4149 75.0162 75.5518 75.7475 78.8399 79.0209 83.5883 87.3886 88.9536 89.1990 270.5963 688.1537 689.5950 692.5977 694.5424 695.6166 695.9999 698.5906 890.1174 891.1011 898.6639 -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 -0.912737 0.506959 0.505232 0.475328 -0.893619 0.480989 -0.768266 0.520994 0.476778 0.481634 -0.907804 0.471528 -0.893065 0.470265 0.475091 -0.903494 0.481865 0.471329 -0.907866 0.469623 0.463033 0.686429 -0.427173 -0.410227 -0.412829 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 8.9127 0.4930 0.4948 0.5247 8.8936 0.5190 8.7683 0.4790 0.5232 0.5184 8.9078 0.5285 8.8931 0.5297 0.5249 8.9035 0.5181 0.5287 8.9079 0.5304 0.5370 4.3136 9.4272 9.4102 9.4128 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 -0.9127 0.5070 0.5052 0.4753 -0.8936 0.4810 -0.7683 0.5210 0.4768 0.4816 -0.9078 0.4715 -0.8931 0.4703 0.4751 -0.9035 0.4819 0.4713 -0.9079 0.4696 0.4630 0.6864 -0.4272 -0.4102 -0.4128 1.6715 0.7686 0.7714 0.8023 1.7096 0.7919 1.8752 0.7543 0.7578 0.7477 1.6578 0.7647 1.6636 0.7637 0.7899 1.6687 0.7910 0.7670 1.6454 0.8019 0.7703 3.6849 0.9788 0.9854 0.9790 1.6715 0.7686 0.7714 0.8023 1.7096 0.7919 1.8752 0.7543 0.7578 0.7477 1.6578 0.7647 1.6636 0.7637 0.7899 1.6687 0.7910 0.7670 1.6454 0.8019 0.7703 3.6849 0.9788 0.9854 0.9790 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5255 0.5322 0.5395 0.2410 0.2388 0.6205 0.1814 0.6189 0.7561 0.1543 0.1386 0.1684 0.2095 0.7391 0.8886 0.7589 0.7644 0.6970 0.6348 0.7569 0.6622 0.7707 0.8461 0.9541 0.9312 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 5 12 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009687697 -857.950661406816 22.74240 -20.24279 2.49961 2.12022 -3.09607 -0.97585 -3.85431 2.24088 -1.61343 3.13105 7.95850 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:.4196,1.7658,1.2554;1.0346,.9732,1.53;.5768,1.979,.2552;2.5237,-.3977,1.2608;1.9873,.0256,-1.9954;1.3105,-.6962,-1.9614;-1.9809,.9032,1.3962;-.5453,1.4355,1.3359;2.325,.0267,-2.8976;-2.1339,.6131,2.3024;1.8624,-.1628,1.965;1.2684,-.9209,2.012;.1766,-1.9327,-1.7783;-.4701,-1.7945,-2.4788;-.3072,-1.7279,-.9653;.7612,2.2623,-1.195;1.2204,1.4625,-1.5536;-.1223,2.2323,-1.5795;3.6063,-.7737,.046;3.103,-.4939,-.7481;3.614,-1.736,.0053;-2.2853,-.1373,.4246;-1.3787,-1.2263,.5432;-3.5829,-.6386,.5928;-2.154,.4162,-.8521; 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 793.2067538649 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.108e-02 Time for diagonalization 0.008 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 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.4196,1.7658,1.2554;1.0346,.9732,1.53;.5768,1.979,.2552;2.5237,-.3977,1.2608;1.9873,.0256,-1.9954;1.3105,-.6962,-1.9614;-1.9809,.9032,1.3962;-.5453,1.4355,1.3359;2.325,.0267,-2.8976;-2.1339,.6131,2.3024;1.8624,-.1628,1.965;1.2684,-.9209,2.012;.1766,-1.9327,-1.7783;-.4701,-1.7945,-2.4788;-.3072,-1.7279,-.9653;.7612,2.2623,-1.195;1.2204,1.4625,-1.5536;-.1223,2.2323,-1.5795;3.6063,-.7737,.046;3.103,-.4939,-.7481;3.614,-1.736,.0053;-2.2853,-.1373,.4246;-1.3787,-1.2263,.5432;-3.5829,-.6386,.5928;-2.154,.4162,-.8521; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1776 GEPOL Volume 1153.1715 GEPOL Surface-area 861.5467 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02496139 793.20675386 -1651.23171526 -2769.63173845 1118.40002319 -0.08062922 -1710.73570001 852.71073862 2.00623215 51.000062437494 51.000062437494 102.000124874988 -54.243799828218 -4.637276731167 -58.881076559385 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4964 -681.3120 -681.2437 -531.3710 -530.5804 -530.5526 -530.5092 -530.5044 -530.2318 -530.1779 -191.7540 -35.3216 -34.0477 -33.9703 -31.8441 -30.7952 -30.5772 -30.4185 -30.1541 -29.9235 -29.8674 -17.1932 -17.1503 -16.9962 -16.4064 -16.2833 -16.2279 -16.2029 -15.9895 -15.6975 -14.9656 -14.8016 -13.4930 -13.2965 -12.9800 -12.8299 -12.6701 -12.5292 -12.4421 -12.2803 -11.9172 -11.8122 -11.7106 -11.2710 -11.0185 -10.4872 -10.4383 -10.3577 -10.2771 -10.1090 -10.0324 2.8573 4.1263 4.2868 4.4683 5.0178 5.3217 6.6758 6.8483 7.2863 7.7605 7.8932 8.3470 8.6048 9.1621 9.5416 10.0199 10.4135 10.4747 12.7309 12.9470 13.7851 15.1955 20.6095 21.8733 22.4106 23.2458 23.3539 23.6586 24.0714 24.5356 24.8779 25.0816 25.9209 26.1032 26.2251 26.5704 26.8510 27.1123 27.6236 27.7456 28.0120 28.8982 29.3543 29.9198 30.0511 31.0153 31.2013 31.3678 31.6598 31.8258 32.1570 32.3853 32.4974 32.7945 32.8425 33.2764 33.4503 33.7582 33.9094 34.2918 34.7378 35.1877 35.3606 35.8473 36.2213 36.5913 36.8966 37.5800 37.7424 38.0352 38.6141 40.0789 41.3108 42.5493 45.0220 46.3664 46.5527 46.8839 46.9920 47.5194 47.7044 47.7982 47.9785 48.0697 48.1850 48.2057 48.3026 48.3674 48.4052 48.4971 48.5789 48.7686 49.2356 49.2743 49.4230 49.5502 49.7651 50.0930 50.5645 51.2859 51.9997 52.4499 52.6536 53.2388 53.4650 53.9338 54.4119 56.5799 62.5643 65.8170 67.0958 67.4422 67.7729 67.8400 68.7704 69.3567 69.5101 70.9548 72.9862 73.3728 73.9512 74.3701 74.9831 75.4919 75.6770 78.8844 79.0083 83.5903 87.3910 88.9531 89.2167 270.6096 688.1139 689.5762 692.5265 694.5281 695.5901 695.9685 698.5937 890.1370 891.0942 898.6696 -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 -0.913043 0.506996 0.505446 0.475391 -0.892956 0.480579 -0.768266 0.520844 0.476892 0.481502 -0.907661 0.471707 -0.892314 0.470269 0.474450 -0.903419 0.481896 0.471632 -0.907801 0.469777 0.463275 0.685771 -0.426702 -0.411069 -0.413197 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 8.9130 0.4930 0.4946 0.5246 8.8930 0.5194 8.7683 0.4792 0.5231 0.5185 8.9077 0.5283 8.8923 0.5297 0.5255 8.9034 0.5181 0.5284 8.9078 0.5302 0.5367 4.3142 9.4267 9.4111 9.4132 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 -0.9130 0.5070 0.5054 0.4754 -0.8930 0.4806 -0.7683 0.5208 0.4769 0.4815 -0.9077 0.4717 -0.8923 0.4703 0.4745 -0.9034 0.4819 0.4716 -0.9078 0.4698 0.4633 0.6858 -0.4267 -0.4111 -0.4132 1.6710 0.7683 0.7710 0.8023 1.7103 0.7924 1.8750 0.7545 0.7577 0.7479 1.6580 0.7646 1.6640 0.7638 0.7899 1.6687 0.7910 0.7666 1.6455 0.8015 0.7701 3.6860 0.9789 0.9843 0.9784 1.6710 0.7683 0.7710 0.8023 1.7103 0.7924 1.8750 0.7545 0.7577 0.7479 1.6580 0.7646 1.6640 0.7638 0.7899 1.6687 0.7910 0.7666 1.6455 0.8015 0.7701 3.6860 0.9789 0.9843 0.9784 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5249 0.5313 0.5404 0.2413 0.2392 0.6206 0.1813 0.6207 0.7560 0.1546 0.1374 0.1673 0.2088 0.7392 0.8891 0.7586 0.7644 0.6993 0.6345 0.7568 0.6629 0.7705 0.8486 0.9529 0.9310 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 5 12 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009664020 -857.950704658008 22.84557 -20.28906 2.55651 2.10499 -3.06939 -0.96440 -3.93507 2.29606 -1.63901 3.18624 8.09878 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:.4192,1.7619,1.2529;1.033,.9681,1.5282;.5756,1.9709,.2511;2.5292,-.3948,1.2633;1.9931,.0142,-1.9917;1.3138,-.7054,-1.9616;-1.9854,.9072,1.4026;-.5463,1.436,1.3377;2.333,.0179,-2.8929;-2.1391,.6185,2.3097;1.8585,-.1686,1.9616;1.2656,-.9285,1.995;.1595,-1.9306,-1.7964;-.4872,-1.78,-2.4944;-.322,-1.7306,-.9811;.762,2.2513,-1.1972;1.2229,1.4515,-1.5526;-.1202,2.2215,-1.5847;3.6256,-.7547,.0566;3.1209,-.4827,-.7396;3.6499,-1.7163,.0146;-2.2926,-.1333,.432;-1.3862,-1.2224,.5478;-3.5892,-.6351,.6032;-2.164,.4211,-.8444; 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 792.6089971361 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.115e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.4192,1.7619,1.2529;1.033,.9681,1.5282;.5756,1.9709,.2511;2.5292,-.3948,1.2633;1.9931,.0142,-1.9917;1.3138,-.7054,-1.9616;-1.9854,.9072,1.4026;-.5463,1.436,1.3377;2.333,.0179,-2.8929;-2.1391,.6185,2.3097;1.8585,-.1686,1.9616;1.2656,-.9285,1.995;.1595,-1.9306,-1.7964;-.4872,-1.78,-2.4944;-.322,-1.7306,-.9811;.762,2.2513,-1.1972;1.2229,1.4515,-1.5526;-.1202,2.2215,-1.5847;3.6256,-.7547,.0566;3.1209,-.4827,-.7396;3.6499,-1.7163,.0146;-2.2926,-.1333,.432;-1.3862,-1.2224,.5478;-3.5892,-.6351,.6032;-2.164,.4211,-.8444; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1773 GEPOL Volume 1153.7149 GEPOL Surface-area 862.1579 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -858.02484996 792.60899714 -1650.63384709 -2768.45590503 1117.82205794 -0.08070396 -1710.73295121 852.70810126 2.00623513 51.000059593794 51.000059593794 102.000119187589 -54.243502363676 -4.637123715429 -58.880626079105 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4842 -681.3060 -681.2396 -531.3659 -530.5818 -530.5555 -530.5127 -530.5042 -530.2345 -530.1735 -191.7440 -35.3165 -34.0389 -33.9673 -31.8400 -30.7919 -30.5799 -30.4201 -30.1540 -29.9279 -29.8585 -17.1864 -17.1446 -16.9960 -16.4046 -16.2870 -16.2316 -16.1940 -15.9935 -15.6947 -14.9604 -14.7980 -13.4894 -13.2951 -12.9773 -12.8217 -12.6663 -12.5306 -12.4369 -12.2819 -11.9144 -11.8066 -11.7057 -11.2651 -11.0126 -10.4879 -10.4421 -10.3620 -10.2749 -10.1118 -10.0260 2.8552 4.1256 4.2876 4.4572 5.0107 5.3213 6.6566 6.8506 7.2857 7.7560 7.8879 8.3466 8.6096 9.1432 9.5282 10.0221 10.4123 10.4691 12.7386 12.9584 13.7920 15.2098 20.6200 21.8694 22.4238 23.2357 23.3565 23.6671 24.0556 24.5416 24.9000 25.0872 25.9287 26.1004 26.2083 26.5688 26.8470 27.1228 27.6202 27.7433 28.0124 28.8894 29.3404 29.9145 30.0542 31.0101 31.2140 31.3713 31.6585 31.8277 32.0930 32.3603 32.4932 32.7857 32.8342 33.2686 33.4403 33.7507 33.9151 34.2863 34.7385 35.1941 35.3593 35.8512 36.2246 36.5792 36.8937 37.5805 37.7360 38.0346 38.6041 40.0931 41.2950 42.5322 45.0282 46.3854 46.5592 46.8876 46.9893 47.5195 47.6954 47.7978 47.9788 48.0693 48.1836 48.2045 48.3052 48.3651 48.4044 48.5025 48.5733 48.7659 49.2535 49.2778 49.4402 49.5628 49.7736 50.1080 50.5665 51.2820 52.0072 52.4646 52.6674 53.2495 53.4417 53.9276 54.4120 56.6030 62.5773 65.8253 67.0546 67.4255 67.7644 67.8218 68.7688 69.3206 69.4913 70.9721 72.9786 73.2990 73.9375 74.3288 74.9620 75.4736 75.6318 78.9189 78.9983 83.5932 87.4053 88.9625 89.2371 270.6236 688.0930 689.5582 692.4696 694.5228 695.5705 695.9436 698.5985 890.1506 891.1053 898.6878 -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 -0.913211 0.506993 0.505579 0.475462 -0.892671 0.480330 -0.768412 0.520701 0.476849 0.481283 -0.907652 0.471776 -0.891527 0.470221 0.473960 -0.903292 0.481885 0.471840 -0.907386 0.469818 0.463404 0.684969 -0.426791 -0.410922 -0.413204 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 8.9132 0.4930 0.4944 0.5245 8.8927 0.5197 8.7684 0.4793 0.5232 0.5187 8.9077 0.5282 8.8915 0.5298 0.5260 8.9033 0.5181 0.5282 8.9074 0.5302 0.5366 4.3150 9.4268 9.4109 9.4132 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 -0.9132 0.5070 0.5056 0.4755 -0.8927 0.4803 -0.7684 0.5207 0.4768 0.4813 -0.9077 0.4718 -0.8915 0.4702 0.4740 -0.9033 0.4819 0.4718 -0.9074 0.4698 0.4634 0.6850 -0.4268 -0.4109 -0.4132 1.6708 0.7682 0.7707 0.8022 1.7106 0.7927 1.8748 0.7548 0.7577 0.7481 1.6580 0.7646 1.6645 0.7638 0.7899 1.6689 0.7911 0.7664 1.6462 0.8012 0.7700 3.6873 0.9784 0.9845 0.9783 1.6708 0.7682 0.7707 0.8022 1.7106 0.7927 1.8748 0.7548 0.7577 0.7481 1.6580 0.7646 1.6645 0.7638 0.7899 1.6689 0.7911 0.7664 1.6462 0.8012 0.7700 3.6873 0.9784 0.9845 0.9783 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5246 0.5305 0.5411 0.2416 0.2396 0.6205 0.1813 0.6220 0.7560 0.1548 0.1363 0.1664 0.2083 0.7394 0.8891 0.7585 0.7644 0.7011 0.6344 0.7567 0.6639 0.7704 0.8499 0.9531 0.9310 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 5 12 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009647632 -857.950735027446 22.92744 -20.32756 2.59988 2.07426 -3.04211 -0.96785 -4.00419 2.34110 -1.66309 3.23449 8.22143 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:.4183,1.7574,1.2527;1.0308,.962,1.5268;.5739,1.9643,.2499;2.5361,-.3915,1.2655;1.9985,.0012,-1.9889;1.3143,-.714,-1.9629;-1.9906,.9122,1.4083;-.5481,1.4364,1.3406;2.3419,.006,-2.8887;-2.1431,.6227,2.3154;1.8568,-.1744,1.9583;1.2656,-.9362,1.9778;.1426,-1.9255,-1.813;-.5045,-1.7657,-2.5085;-.3375,-1.7293,-.996;.7615,2.2374,-1.1985;1.2253,1.4386,-1.5515;-.1202,2.2044,-1.5864;3.6436,-.7325,.066;3.1351,-.4736,-.7327;3.6861,-1.6942,.0253;-2.299,-.1282,.4373;-1.3926,-1.2179,.5516;-3.5944,-.6303,.6092;-2.1708,.4277,-.8382; 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 792.2446811547 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.120e-02 Time for diagonalization 0.012 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 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.4183,1.7574,1.2527;1.0308,.962,1.5268;.5739,1.9643,.2499;2.5361,-.3915,1.2655;1.9985,.0012,-1.9889;1.3143,-.714,-1.9629;-1.9906,.9122,1.4083;-.5481,1.4364,1.3406;2.3419,.006,-2.8887;-2.1431,.6227,2.3154;1.8568,-.1744,1.9583;1.2656,-.9362,1.9778;.1426,-1.9255,-1.813;-.5045,-1.7657,-2.5085;-.3375,-1.7293,-.996;.7615,2.2374,-1.1985;1.2253,1.4386,-1.5515;-.1202,2.2044,-1.5864;3.6436,-.7325,.066;3.1351,-.4736,-.7327;3.6861,-1.6942,.0253;-2.299,-.1282,.4373;-1.3926,-1.2179,.5516;-3.5944,-.6303,.6092;-2.1708,.4277,-.8382; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1772 GEPOL Volume 1153.9769 GEPOL Surface-area 862.1628 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02479992 792.24468115 -1650.26948108 -2767.74035474 1117.47087366 -0.08068916 -1710.73163683 852.70683691 2.00623657 51.000056967213 51.000056967213 102.000113934425 -54.243284158600 -4.637042044812 -58.880326203412 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4739 -681.3045 -681.2410 -531.3633 -530.5806 -530.5580 -530.5110 -530.5066 -530.2446 -530.1680 -191.7386 -35.3147 -34.0324 -33.9700 -31.8388 -30.7897 -30.5814 -30.4240 -30.1531 -29.9282 -29.8521 -17.1813 -17.1432 -16.9959 -16.4045 -16.2865 -16.2336 -16.1869 -15.9889 -15.6943 -14.9580 -14.7973 -13.4862 -13.2971 -12.9775 -12.8169 -12.6649 -12.5332 -12.4351 -12.2862 -11.9119 -11.8029 -11.7044 -11.2628 -11.0093 -10.4872 -10.4444 -10.3662 -10.2733 -10.1137 -10.0214 2.8543 4.1272 4.2864 4.4514 5.0071 5.3170 6.6412 6.8547 7.2857 7.7534 7.8855 8.3506 8.6173 9.1323 9.5245 10.0235 10.4119 10.4639 12.7403 12.9611 13.8047 15.2214 20.6272 21.8640 22.4327 23.2279 23.3459 23.6689 24.0395 24.5473 24.9152 25.0907 25.9351 26.1006 26.1959 26.5678 26.8435 27.1310 27.6223 27.7420 28.0116 28.8869 29.3330 29.9125 30.0552 31.0055 31.2221 31.3724 31.6585 31.8248 32.0401 32.3426 32.4917 32.7818 32.8285 33.2666 33.4325 33.7440 33.9227 34.2857 34.7407 35.1980 35.3586 35.8583 36.2300 36.5730 36.9226 37.5796 37.7332 38.0454 38.5992 40.1008 41.2838 42.5101 45.0306 46.3958 46.5640 46.8849 46.9888 47.5185 47.6904 47.7963 47.9800 48.0690 48.1847 48.2062 48.3089 48.3602 48.4024 48.5032 48.5734 48.7635 49.2637 49.2817 49.4546 49.5722 49.7800 50.1226 50.5664 51.2764 52.0115 52.4749 52.6758 53.2584 53.4253 53.9187 54.4129 56.6160 62.5705 65.8395 67.0284 67.4179 67.7718 67.8138 68.7661 69.2987 69.4779 70.9845 72.9677 73.2458 73.9090 74.2842 74.9623 75.4874 75.6205 78.9419 78.9882 83.5928 87.4228 88.9734 89.2472 270.6286 688.0802 689.5484 692.4338 694.5224 695.5703 695.9313 698.5972 890.1533 891.1235 898.7077 -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 -0.913210 0.506945 0.505689 0.475531 -0.892555 0.480290 -0.768683 0.520596 0.476785 0.481047 -0.907745 0.471707 -0.890926 0.470269 0.473670 -0.903242 0.481794 0.471901 -0.907172 0.469915 0.463508 0.684455 -0.427279 -0.410232 -0.413057 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 8.9132 0.4931 0.4943 0.5245 8.8926 0.5197 8.7687 0.4794 0.5232 0.5190 8.9077 0.5283 8.8909 0.5297 0.5263 8.9032 0.5182 0.5281 8.9072 0.5301 0.5365 4.3155 9.4273 9.4102 9.4131 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 -0.9132 0.5069 0.5057 0.4755 -0.8926 0.4803 -0.7687 0.5206 0.4768 0.4810 -0.9077 0.4717 -0.8909 0.4703 0.4737 -0.9032 0.4818 0.4719 -0.9072 0.4699 0.4635 0.6845 -0.4273 -0.4102 -0.4131 1.6707 0.7683 0.7705 0.8022 1.7106 0.7927 1.8744 0.7551 0.7577 0.7483 1.6579 0.7647 1.6651 0.7638 0.7898 1.6689 0.7913 0.7665 1.6467 0.8010 0.7699 3.6881 0.9774 0.9855 0.9785 1.6707 0.7683 0.7705 0.8022 1.7106 0.7927 1.8744 0.7551 0.7577 0.7483 1.6579 0.7647 1.6651 0.7638 0.7898 1.6689 0.7913 0.7665 1.6467 0.8010 0.7699 3.6881 0.9774 0.9855 0.9785 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5244 0.5302 0.5416 0.2419 0.2398 0.6201 0.1816 0.6226 0.7560 0.1550 0.1356 0.1660 0.2081 0.7396 0.8887 0.7584 0.7644 0.7023 0.6344 0.7564 0.6643 0.7704 0.8502 0.9541 0.9309 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 5 12 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009638695 -857.950753206561 22.99558 -20.36124 2.63434 2.02717 -3.00961 -0.98245 -4.05465 2.37204 -1.68261 3.27660 8.32846 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:.4183,1.7574,1.2527;1.0308,.962,1.5268;.5739,1.9643,.2499;2.5361,-.3915,1.2655;1.9985,.0012,-1.9889;1.3143,-.714,-1.9629;-1.9906,.9122,1.4083;-.5481,1.4364,1.3406;2.3419,.006,-2.8887;-2.1431,.6227,2.3154;1.8568,-.1744,1.9583;1.2656,-.9362,1.9778;.1426,-1.9255,-1.813;-.5045,-1.7657,-2.5085;-.3375,-1.7293,-.996;.7615,2.2374,-1.1985;1.2253,1.4386,-1.5515;-.1202,2.2044,-1.5864;3.6436,-.7325,.066;3.1351,-.4736,-.7327;3.6861,-1.6942,.0253;-2.299,-.1282,.4373;-1.3926,-1.2179,.5516;-3.5944,-.6303,.6092;-2.1708,.4277,-.8382; 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 792.2446811547 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.120e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.4183,1.7574,1.2527;1.0308,.962,1.5268;.5739,1.9643,.2499;2.5361,-.3915,1.2655;1.9985,.0012,-1.9889;1.3143,-.714,-1.9629;-1.9906,.9122,1.4083;-.5481,1.4364,1.3406;2.3419,.006,-2.8887;-2.1431,.6227,2.3154;1.8568,-.1744,1.9583;1.2656,-.9362,1.9778;.1426,-1.9255,-1.813;-.5045,-1.7657,-2.5085;-.3375,-1.7293,-.996;.7615,2.2374,-1.1985;1.2253,1.4386,-1.5515;-.1202,2.2044,-1.5864;3.6436,-.7325,.066;3.1351,-.4736,-.7327;3.6861,-1.6942,.0253;-2.299,-.1282,.4373;-1.3926,-1.2179,.5516;-3.5944,-.6303,.6092;-2.1708,.4277,-.8382; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1772 GEPOL Volume 1153.9769 GEPOL Surface-area 862.1628 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02478670 792.24468115 -1650.26946786 -2767.73961950 1117.47015164 -0.08068908 -1710.73081875 852.70603205 2.00623750 51.000056967770 51.000056967770 102.000113935539 -54.243260956407 -4.637041485027 -58.880302441434 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4677 -681.3056 -681.2445 -531.3631 -530.5811 -530.5637 -530.5146 -530.5082 -530.2326 -530.1635 -191.7396 -35.3145 -34.0315 -33.9708 -31.8389 -30.7900 -30.5817 -30.4246 -30.1535 -29.9262 -29.8508 -17.1811 -17.1433 -16.9956 -16.4048 -16.2876 -16.2341 -16.1871 -15.9863 -15.6939 -14.9577 -14.7973 -13.4866 -13.2970 -12.9767 -12.8166 -12.6644 -12.5339 -12.4353 -12.2856 -11.9113 -11.8025 -11.7045 -11.2628 -11.0085 -10.4882 -10.4457 -10.3670 -10.2734 -10.1104 -10.0201 2.8543 4.1272 4.2867 4.4513 5.0072 5.3174 6.6413 6.8545 7.2856 7.7536 7.8859 8.3506 8.6170 9.1330 9.5245 10.0235 10.4117 10.4641 12.7403 12.9613 13.8043 15.2213 20.6271 21.8639 22.4327 23.2278 23.3461 23.6691 24.0398 24.5475 24.9156 25.0905 25.9350 26.1008 26.1956 26.5678 26.8443 27.1307 27.6225 27.7423 28.0115 28.8876 29.3329 29.9127 30.0551 31.0059 31.2220 31.3725 31.6586 31.8245 32.0403 32.3427 32.4919 32.7821 32.8294 33.2668 33.4325 33.7441 33.9226 34.2856 34.7402 35.1983 35.3591 35.8581 36.2304 36.5730 36.9223 37.5796 37.7335 38.0454 38.5993 40.1013 41.2841 42.5104 45.0308 46.3961 46.5639 46.8849 46.9888 47.5186 47.6909 47.7957 47.9792 48.0685 48.1841 48.2061 48.3087 48.3609 48.4027 48.5039 48.5742 48.7648 49.2641 49.2825 49.4549 49.5718 49.7800 50.1226 50.5665 51.2769 52.0119 52.4750 52.6754 53.2584 53.4250 53.9196 54.4125 56.6164 62.5708 65.8396 67.0283 67.4178 67.7720 67.8147 68.7653 69.2991 69.4780 70.9844 72.9679 73.2457 73.9098 74.2853 74.9619 75.4872 75.6202 78.9416 78.9882 83.5931 87.4228 88.9727 89.2473 270.6278 688.0812 689.5490 692.4335 694.5252 695.5733 695.9289 698.5969 890.1563 891.1212 898.7083 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 -0.913201 0.506951 0.505697 0.475537 -0.892561 0.480295 -0.768617 0.520592 0.476789 0.481020 -0.907804 0.471717 -0.890945 0.470276 0.473669 -0.903316 0.481821 0.471929 -0.907014 0.469853 0.463453 0.684404 -0.427222 -0.410259 -0.413064 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 8.9132 0.4930 0.4943 0.5245 8.8926 0.5197 8.7686 0.4794 0.5232 0.5190 8.9078 0.5283 8.8909 0.5297 0.5263 8.9033 0.5182 0.5281 8.9070 0.5301 0.5365 4.3156 9.4272 9.4103 9.4131 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 -0.9132 0.5070 0.5057 0.4755 -0.8926 0.4803 -0.7686 0.5206 0.4768 0.4810 -0.9078 0.4717 -0.8909 0.4703 0.4737 -0.9033 0.4818 0.4719 -0.9070 0.4699 0.4635 0.6844 -0.4272 -0.4103 -0.4131 1.6707 0.7683 0.7705 0.8022 1.7106 0.7927 1.8745 0.7551 0.7577 0.7483 1.6578 0.7647 1.6650 0.7638 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