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:.5298,2.0358,.5215;.9551,1.4912,1.287;1.2472,2.1131,-.2452;.9057,.3988,2.9627;1.7319,-1.5288,.6283;.7898,-1.7021,.4911;-1.4522,.5594,-.2839;-.246,1.4832,.1847;2.1059,-2.3649,.9239;-2.1808,1.1622,-.4734;1.592,.5979,2.3154;1.7051,-.234,1.8003;-.3061,-.22,-2.7932;-.7254,.054,-1.9589;-.5985,-1.128,-2.9223;2.2647,2.1744,-1.2498;1.9209,2.645,-2.0189;2.3565,1.2226,-1.5426;2.3066,-.3678,-1.9432;1.3935,-.372,-2.3048;2.2198,-.8153,-1.0843;-1.8759,-.5469,.5824;-1.1221,-1.6883,.2286;-1.6241,-.2619,1.9356;-3.2311,-.8161,.4097; 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 809.7132865415 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 1.942e-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 0.009 sec Total time needed 0.021 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:.5298,2.0358,.5215;.9551,1.4912,1.287;1.2472,2.1131,-.2452;.9057,.3988,2.9627;1.7319,-1.5288,.6283;.7898,-1.7021,.4911;-1.4522,.5594,-.2839;-.246,1.4832,.1847;2.1059,-2.3649,.9239;-2.1808,1.1622,-.4734;1.592,.5979,2.3154;1.7051,-.234,1.8003;-.3061,-.22,-2.7932;-.7254,.054,-1.9589;-.5985,-1.128,-2.9223;2.2647,2.1744,-1.2498;1.9209,2.645,-2.0189;2.3565,1.2226,-1.5426;2.3066,-.3678,-1.9432;1.3935,-.372,-2.3048;2.2198,-.8153,-1.0843;-1.8759,-.5469,.5824;-1.1221,-1.6883,.2286;-1.6241,-.2619,1.9356;-3.2311,-.8161,.4097; 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 1754 GEPOL Volume 1149.1446 GEPOL Surface-area 843.9805 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02759194 809.71328654 -1667.74087848 -2802.17796377 1134.43708528 -0.07375728 -1710.72154186 852.69394992 2.00625505 51.000016751954 51.000016751954 102.000033503908 -54.239812829665 -4.637730010737 -58.877542840402 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 -681.5730 -681.3830 -681.2693 -531.4373 -530.7773 -530.6319 -530.5641 -530.3887 -530.2223 -530.0007 -191.8604 -35.4093 -34.1760 -33.9896 -31.9191 -30.8119 -30.6029 -30.3378 -30.2935 -29.9355 -29.7174 -17.3174 -17.1550 -16.9932 -16.5497 -16.3058 -16.2526 -16.0046 -15.8270 -15.7201 -15.0027 -14.9347 -13.6230 -13.2336 -13.0975 -12.7336 -12.6856 -12.5294 -12.4846 -12.3232 -12.0507 -11.8186 -11.7871 -11.3166 -11.0192 -10.6448 -10.4971 -10.4162 -10.1573 -10.0478 -9.9372 2.8258 3.9956 4.4779 4.4976 5.0472 6.3400 6.4430 6.8281 7.1941 7.7164 7.8285 8.3158 8.6910 9.1599 9.2623 9.7035 10.2016 10.9855 12.3217 13.1826 14.0779 15.0662 21.0812 21.9263 22.3225 23.1657 23.2967 24.0860 24.2522 24.6160 24.9318 25.2864 25.9563 26.2173 26.4917 26.6913 26.9268 27.2854 27.8422 28.0503 28.6365 29.0757 29.4448 29.9369 30.1362 30.7843 31.1798 31.2158 31.3725 31.8076 32.0890 32.5745 32.7206 32.8682 32.9854 33.4329 33.7243 33.9832 34.3348 34.5381 34.6611 35.1960 35.6845 36.2305 36.6092 36.7918 36.9558 37.3372 37.6943 38.0945 38.9446 40.0995 41.4703 42.9234 45.0298 46.0218 46.1883 46.8526 46.9091 47.1981 47.5709 47.7764 47.8993 48.0434 48.1390 48.1922 48.3422 48.5529 48.6028 48.7236 48.8185 48.8580 49.2061 49.3228 49.6362 49.9219 50.4938 50.9272 51.0017 51.5794 51.7939 52.1049 53.2326 53.6040 53.7059 54.3389 55.4259 56.8264 62.1794 65.4185 66.2833 67.3148 67.7792 68.3909 68.9452 69.0267 69.9408 70.7001 72.4864 73.1710 73.5280 73.9209 74.2470 74.8440 75.5950 78.0048 79.4776 84.2388 87.5941 88.8064 89.2079 270.6110 688.9622 689.7627 691.2794 694.6734 695.3749 696.2707 698.4781 890.2159 891.0042 898.8702 -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 -0.910254 0.504667 0.507565 0.474134 -0.874914 0.481852 -0.776487 0.520107 0.481332 0.486294 -0.895618 0.477711 -0.905036 0.473204 0.462396 -0.905307 0.475604 0.475582 -0.936177 0.455738 0.455481 0.708459 -0.418043 -0.415104 -0.403188 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 8.9103 0.4953 0.4924 0.5259 8.8749 0.5181 8.7765 0.4799 0.5187 0.5137 8.8956 0.5223 8.9050 0.5268 0.5376 8.9053 0.5244 0.5244 8.9362 0.5443 0.5445 4.2915 9.4180 9.4151 9.4032 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 -0.9103 0.5047 0.5076 0.4741 -0.8749 0.4819 -0.7765 0.5201 0.4813 0.4863 -0.8956 0.4777 -0.9050 0.4732 0.4624 -0.9053 0.4756 0.4756 -0.9362 0.4557 0.4555 0.7085 -0.4180 -0.4151 -0.4032 1.6742 0.7720 0.7668 0.7641 1.7213 0.7785 1.8867 0.7552 0.7541 0.7453 1.6795 0.7938 1.6422 0.7934 0.7712 1.6650 0.7592 0.8026 1.6157 0.8184 0.8106 3.6523 0.9861 0.9814 0.9967 1.6742 0.7720 0.7668 0.7641 1.7213 0.7785 1.8867 0.7552 0.7541 0.7453 1.6795 0.7938 1.6422 0.7934 0.7712 1.6650 0.7592 0.8026 1.6157 0.8184 0.8106 3.6523 0.9861 0.9814 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5385 0.5035 0.5641 0.2345 0.2616 0.7556 0.6867 0.7534 0.1413 0.1046 0.1838 0.7357 0.1004 0.8220 0.6510 0.6864 0.7714 0.1489 0.7584 0.6064 0.1952 0.6686 0.7061 0.8628 0.9386 0.9630 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 20 6 7 6 9 6 13 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.010339442 -857.950096197046 18.93346 -17.67367 1.25979 6.85758 -6.66849 0.18909 -7.73369 7.32541 -0.40828 1.33773 3.40024 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:.5335,2.0386,.5244;.9616,1.4929,1.2875;1.2505,2.1192,-.2427;.8958,.3904,2.9569;1.7385,-1.5269,.6294;.7961,-1.6964,.4851;-1.4479,.5613,-.2848;-.2403,1.4829,.1857;2.1064,-2.3656,.9269;-2.1757,1.164,-.4761;1.5897,.5967,2.3202;1.7098,-.2306,1.8;-.3121,-.2235,-2.7924;-.7284,.0547,-1.9578;-.6069,-1.1312,-2.9148;2.2684,2.1733,-1.2496;1.9182,2.646,-2.0137;2.3534,1.2218,-1.5447;2.2981,-.3685,-1.9427;1.3847,-.3745,-2.3033;2.2139,-.8194,-1.0852;-1.8726,-.5462,.5791;-1.1091,-1.685,.2343;-1.6372,-.258,1.9323;-3.2264,-.8242,.3968; 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 809.8499596356 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 1.942e-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 0.017 sec Total time needed 0.029 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:.5335,2.0386,.5244;.9616,1.4929,1.2875;1.2505,2.1192,-.2427;.8958,.3904,2.9569;1.7385,-1.5269,.6294;.7961,-1.6964,.4851;-1.4479,.5613,-.2848;-.2403,1.4829,.1857;2.1064,-2.3656,.9269;-2.1757,1.164,-.4761;1.5897,.5967,2.3202;1.7098,-.2306,1.8;-.3121,-.2235,-2.7924;-.7284,.0547,-1.9578;-.6069,-1.1312,-2.9148;2.2684,2.1733,-1.2496;1.9182,2.646,-2.0137;2.3534,1.2218,-1.5447;2.2981,-.3685,-1.9427;1.3847,-.3745,-2.3033;2.2139,-.8194,-1.0852;-1.8726,-.5462,.5791;-1.1091,-1.685,.2343;-1.6372,-.258,1.9323;-3.2264,-.8242,.3968; 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 1753 GEPOL Volume 1148.6203 GEPOL Surface-area 843.4089 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02778818 809.84995964 -1667.87774782 -2802.41738960 1134.53964179 -0.07396160 -1710.72108575 852.69329757 2.00625605 51.000020669731 51.000020669731 102.000041339461 -54.239733637039 -4.637795191243 -58.877528828282 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 -681.5871 -681.3767 -681.2720 -531.4414 -530.7800 -530.6327 -530.5603 -530.3947 -530.2211 -529.9939 -191.8651 -35.4112 -34.1736 -33.9971 -31.9190 -30.8093 -30.6042 -30.3409 -30.2976 -29.9425 -29.7129 -17.3167 -17.1511 -16.9925 -16.5461 -16.3052 -16.2565 -16.0030 -15.8242 -15.7220 -15.0042 -14.9365 -13.6239 -13.2373 -13.0986 -12.7394 -12.6885 -12.5336 -12.4898 -12.3287 -12.0539 -11.8204 -11.7887 -11.3174 -11.0244 -10.6440 -10.4948 -10.4158 -10.1614 -10.0482 -9.9337 2.8253 3.9962 4.4748 4.5028 5.0501 6.3495 6.4471 6.8274 7.1982 7.7343 7.8314 8.3202 8.6953 9.1681 9.2802 9.6895 10.1942 10.9827 12.3202 13.1939 14.0456 15.0609 21.0782 21.9456 22.3216 23.1545 23.2872 24.0804 24.2419 24.6105 24.9266 25.2914 25.9645 26.2168 26.4900 26.6836 26.9310 27.2910 27.8601 28.0737 28.6502 29.0814 29.4579 29.9352 30.1504 30.7914 31.1812 31.2256 31.3781 31.8120 32.0855 32.5602 32.7226 32.8608 32.9899 33.4334 33.7231 33.9670 34.3513 34.5549 34.6849 35.2071 35.6918 36.2492 36.6240 36.7992 36.9615 37.3404 37.7115 38.0847 38.9464 40.1356 41.4655 42.9379 45.0189 46.0180 46.2285 46.8500 46.9219 47.1939 47.5647 47.7791 47.8975 48.0443 48.1439 48.1917 48.3340 48.5499 48.6037 48.7200 48.8107 48.8639 49.2267 49.3225 49.6221 49.8989 50.4647 50.8893 51.0046 51.5648 51.7895 52.0829 53.2316 53.6136 53.6960 54.3444 55.4432 56.8337 62.1959 65.4062 66.2744 67.3506 67.8014 68.3987 68.9597 69.0066 69.9836 70.6837 72.4650 73.1992 73.5415 73.9521 74.2356 74.8792 75.6351 77.9897 79.4077 84.2314 87.5819 88.8008 89.2094 270.6113 688.9821 689.7769 691.2950 694.6883 695.3771 696.2927 698.4579 890.2088 891.0074 898.8537 -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 -0.910000 0.504587 0.507456 0.474065 -0.875375 0.481871 -0.776363 0.520169 0.481346 0.486568 -0.895535 0.477702 -0.905141 0.473417 0.462340 -0.905237 0.475465 0.475521 -0.936674 0.455795 0.455463 0.708612 -0.418412 -0.413168 -0.404472 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 8.9100 0.4954 0.4925 0.5259 8.8754 0.5181 8.7764 0.4798 0.5187 0.5134 8.8955 0.5223 8.9051 0.5266 0.5377 8.9052 0.5245 0.5245 8.9367 0.5442 0.5445 4.2914 9.4184 9.4132 9.4045 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 -0.9100 0.5046 0.5075 0.4741 -0.8754 0.4819 -0.7764 0.5202 0.4813 0.4866 -0.8955 0.4777 -0.9051 0.4734 0.4623 -0.9052 0.4755 0.4755 -0.9367 0.4558 0.4555 0.7086 -0.4184 -0.4132 -0.4045 1.6749 0.7721 0.7671 0.7642 1.7211 0.7787 1.8871 0.7550 0.7541 0.7450 1.6797 0.7938 1.6424 0.7933 0.7712 1.6653 0.7593 0.8028 1.6150 0.8184 0.8107 3.6520 0.9860 0.9838 0.9949 1.6749 0.7721 0.7671 0.7642 1.7211 0.7787 1.8871 0.7550 0.7541 0.7450 1.6797 0.7938 1.6424 0.7933 0.7712 1.6653 0.7593 0.8028 1.6150 0.8184 0.8107 3.6520 0.9860 0.9838 0.9949 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5387 0.5039 0.5640 0.2344 0.2616 0.7556 0.6857 0.7534 0.1413 0.1052 0.1837 0.7355 0.1011 0.8218 0.6511 0.6857 0.7714 0.1494 0.7585 0.6065 0.1952 0.6681 0.7057 0.8613 0.9413 0.9613 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 20 6 7 6 9 6 13 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.010346784 -857.950200586822 18.91059 -17.66125 1.24935 6.85890 -6.66281 0.19608 -7.71287 7.30255 -0.41032 1.32954 3.37943 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:.5421,2.046,.5306;.9674,1.4965,1.2921;1.2571,2.1178,-.2391;.8762,.3764,2.9443;1.755,-1.5222,.6281;.8106,-1.6822,.4801;-1.4368,.568,-.287;-.2348,1.4923,.1927;2.1111,-2.3648,.9314;-2.1633,1.1713,-.4797;1.5862,.5937,2.3282;1.7178,-.2272,1.8014;-.3288,-.2342,-2.7889;-.7385,.0538,-1.9537;-.6282,-1.1422,-2.896;2.2775,2.1702,-1.2477;1.9146,2.6457,-2.0035;2.3494,1.2184,-1.5443;2.2781,-.3705,-1.9446;1.3621,-.3793,-2.2993;2.2027,-.8251,-1.0877;-1.8632,-.5433,.5701;-1.0764,-1.6724,.2371;-1.6631,-.2537,1.9252;-3.2126,-.8418,.3609; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 810.3650069493 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 1.933e-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 0.009 sec Total time needed 0.018 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:.5421,2.046,.5306;.9674,1.4965,1.2921;1.2571,2.1178,-.2391;.8762,.3764,2.9443;1.755,-1.5222,.6281;.8106,-1.6822,.4801;-1.4368,.568,-.287;-.2348,1.4923,.1927;2.1111,-2.3648,.9314;-2.1633,1.1713,-.4797;1.5862,.5937,2.3282;1.7178,-.2272,1.8014;-.3288,-.2342,-2.7889;-.7385,.0538,-1.9537;-.6282,-1.1422,-2.896;2.2775,2.1702,-1.2477;1.9146,2.6457,-2.0035;2.3494,1.2184,-1.5443;2.2781,-.3705,-1.9446;1.3621,-.3793,-2.2993;2.2027,-.8251,-1.0877;-1.8632,-.5433,.5701;-1.0764,-1.6724,.2371;-1.6631,-.2537,1.9252;-3.2126,-.8418,.3609; 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 1751 GEPOL Volume 1147.8200 GEPOL Surface-area 842.3144 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02818072 810.36500695 -1668.39318767 -2803.37389732 1134.98070966 -0.07434398 -1710.71671766 852.68853694 2.00626213 51.000039416835 51.000039416835 102.000078833671 -54.238956172310 -4.637919749938 -58.876875922248 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 -681.6038 -681.3650 -681.3008 -531.4569 -530.7804 -530.6387 -530.5603 -530.4103 -530.2201 -529.9802 -191.8835 -35.4120 -34.1681 -34.0176 -31.9273 -30.8051 -30.6032 -30.3464 -30.3013 -29.9556 -29.6992 -17.3222 -17.1468 -16.9927 -16.5411 -16.2950 -16.2560 -15.9997 -15.8200 -15.7233 -15.0102 -14.9359 -13.6226 -13.2450 -13.0959 -12.7514 -12.6951 -12.5430 -12.5052 -12.3419 -12.0590 -11.8324 -11.7895 -11.3267 -11.0333 -10.6464 -10.4896 -10.4181 -10.1726 -10.0467 -9.9248 2.8274 3.9965 4.4655 4.5084 5.0508 6.3633 6.4588 6.8304 7.1943 7.7730 7.8476 8.3212 8.7008 9.1851 9.3198 9.6653 10.1796 10.9977 12.2993 13.2191 13.9780 15.0355 21.0681 21.9590 22.3408 23.1506 23.2660 24.0583 24.2237 24.5968 24.9092 25.2886 25.9797 26.2056 26.4721 26.6796 26.9341 27.3021 27.9097 28.1304 28.6712 29.0887 29.4841 29.9351 30.1976 30.8043 31.1870 31.2295 31.3811 31.8246 32.0775 32.5400 32.7260 32.8591 33.0026 33.4418 33.7332 33.9264 34.4049 34.6046 34.7335 35.2258 35.7011 36.2782 36.6402 36.8191 36.9844 37.3347 37.7270 38.0625 38.9830 40.2130 41.4868 42.9562 45.0069 45.9768 46.2331 46.8377 46.9171 47.1965 47.5557 47.7880 47.8922 48.0475 48.1580 48.1999 48.3255 48.5436 48.6111 48.7131 48.8015 48.8740 49.1971 49.3249 49.6095 49.8698 50.3919 50.8508 51.0127 51.5328 51.7690 52.0723 53.2305 53.6202 53.6871 54.3540 55.4711 56.8186 62.2042 65.4208 66.2238 67.4435 67.8533 68.4181 68.9372 68.9784 70.0899 70.6550 72.4382 73.2498 73.6113 73.9737 74.2010 74.9821 75.6678 77.9165 79.3003 84.2195 87.5643 88.7531 89.1799 270.5821 689.0428 689.7984 691.3304 694.7622 695.4071 696.3281 698.4444 890.1728 890.9958 898.8271 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 -0.909070 0.504399 0.506929 0.473967 -0.876359 0.481979 -0.776049 0.520168 0.481295 0.487085 -0.895341 0.477469 -0.905623 0.474233 0.462218 -0.905193 0.475293 0.475539 -0.937901 0.455771 0.455565 0.710105 -0.419541 -0.409614 -0.407327 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 8.9091 0.4956 0.4931 0.5260 8.8764 0.5180 8.7760 0.4798 0.5187 0.5129 8.8953 0.5225 8.9056 0.5258 0.5378 8.9052 0.5247 0.5245 8.9379 0.5442 0.5444 4.2899 9.4195 9.4096 9.4073 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 -0.9091 0.5044 0.5069 0.4740 -0.8764 0.4820 -0.7760 0.5202 0.4813 0.4871 -0.8953 0.4775 -0.9056 0.4742 0.4622 -0.9052 0.4753 0.4755 -0.9379 0.4558 0.4556 0.7101 -0.4195 -0.4096 -0.4073 1.6763 0.7723 0.7677 0.7644 1.7205 0.7791 1.8880 0.7550 0.7542 0.7444 1.6801 0.7941 1.6425 0.7926 0.7714 1.6656 0.7593 0.8029 1.6134 0.8186 0.8108 3.6498 0.9850 0.9888 0.9909 1.6763 0.7723 0.7677 0.7644 1.7205 0.7791 1.8880 0.7550 0.7542 0.7444 1.6801 0.7941 1.6425 0.7926 0.7714 1.6656 0.7593 0.8029 1.6134 0.8186 0.8108 3.6498 0.9850 0.9888 0.9909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5394 0.5043 0.5641 0.2343 0.2619 0.7556 0.6834 0.7535 0.1414 0.1064 0.1838 0.7350 0.1027 0.8210 0.6515 0.6836 0.7715 0.1507 0.7587 0.6065 0.1952 0.6670 0.7045 0.8572 0.9465 0.9575 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 20 6 7 6 9 6 13 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.010368909 -857.950328306871 18.82442 -17.61881 1.20561 6.85366 -6.64361 0.21005 -7.60602 7.23465 -0.37137 1.27888 3.25064 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:.5426,2.0472,.5328;.9653,1.4976,1.2953;1.2632,2.1268,-.2304;.8717,.3741,2.9436;1.7583,-1.5197,.6273;.8131,-1.6797,.4842;-1.4347,.571,-.2888;-.2273,1.4892,.1867;2.1154,-2.3617,.9301;-2.1605,1.1768,-.477;1.5834,.5928,2.3305;1.7176,-.2278,1.8038;-.3346,-.2392,-2.7869;-.7442,.052,-1.9526;-.6339,-1.1479,-2.8904;2.2777,2.1677,-1.2476;1.9146,2.6445,-2.0028;2.346,1.2154,-1.5443;2.2731,-.3722,-1.9458;1.3562,-.3798,-2.2988;2.1995,-.8252,-1.0881;-1.8599,-.5423,.566;-1.0695,-1.6681,.2306;-1.6631,-.2563,1.9217;-3.2078,-.844,.3518; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 810.7446521687 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 1.932e-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 0.010 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:.5426,2.0472,.5328;.9653,1.4976,1.2953;1.2632,2.1268,-.2304;.8717,.3741,2.9436;1.7583,-1.5197,.6273;.8131,-1.6797,.4842;-1.4347,.571,-.2888;-.2273,1.4892,.1867;2.1154,-2.3617,.9301;-2.1605,1.1768,-.477;1.5834,.5928,2.3305;1.7176,-.2278,1.8038;-.3346,-.2392,-2.7869;-.7442,.052,-1.9526;-.6339,-1.1479,-2.8904;2.2777,2.1677,-1.2476;1.9146,2.6445,-2.0028;2.346,1.2154,-1.5443;2.2731,-.3722,-1.9458;1.3562,-.3798,-2.2988;2.1995,-.8252,-1.0881;-1.8599,-.5423,.566;-1.0695,-1.6681,.2306;-1.6631,-.2563,1.9217;-3.2078,-.844,.3518; 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 1748 GEPOL Volume 1147.4824 GEPOL Surface-area 841.8807 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02832145 810.74465217 -1668.77297362 -2804.13071244 1135.35773882 -0.07419748 -1710.71892290 852.69060145 2.00625986 51.000033125821 51.000033125821 102.000066251641 -54.239277172616 -4.638040857846 -58.877318030463 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 -681.6055 -681.3545 -681.3141 -531.4588 -530.7756 -530.6376 -530.5520 -530.4176 -530.2183 -529.9767 -191.8830 -35.4152 -34.1676 -34.0246 -31.9320 -30.8077 -30.5976 -30.3462 -30.3011 -29.9563 -29.6946 -17.3269 -17.1497 -16.9961 -16.5447 -16.2921 -16.2500 -16.0016 -15.8222 -15.7238 -15.0141 -14.9375 -13.6264 -13.2467 -13.0967 -12.7536 -12.6958 -12.5449 -12.5027 -12.3432 -12.0574 -11.8364 -11.7884 -11.3295 -11.0367 -10.6414 -10.4885 -10.4143 -10.1744 -10.0444 -9.9225 2.8313 3.9991 4.4671 4.5085 5.0512 6.3671 6.4644 6.8346 7.1935 7.7827 7.8567 8.3194 8.7108 9.1918 9.3301 9.6697 10.1837 10.9999 12.2971 13.2246 13.9810 15.0406 21.0722 21.9701 22.3179 23.1538 23.2660 24.0506 24.2162 24.5869 24.9023 25.2900 25.9836 26.2010 26.4715 26.6833 26.9362 27.3009 27.8954 28.1418 28.6846 29.0800 29.4815 29.9455 30.2119 30.8083 31.1838 31.2390 31.3714 31.8257 32.0819 32.5387 32.7350 32.8685 33.0060 33.4463 33.7381 33.9259 34.4034 34.6186 34.7402 35.2291 35.6937 36.2850 36.6451 36.8261 36.9903 37.3437 37.7338 38.0528 39.0140 40.2619 41.4563 42.9507 45.0187 45.9905 46.2295 46.8405 46.9297 47.1992 47.5563 47.7898 47.8948 48.0482 48.1592 48.2002 48.3295 48.5454 48.6149 48.7119 48.8026 48.8734 49.1945 49.3238 49.5997 49.8481 50.3822 50.8451 51.0139 51.5324 51.7570 52.0942 53.2339 53.6341 53.6863 54.3641 55.4807 56.8358 62.2098 65.4442 66.2263 67.4747 67.8762 68.4351 68.9334 68.9772 70.1239 70.6449 72.4171 73.2581 73.6412 73.9692 74.2120 75.0014 75.6876 77.9654 79.2946 84.2212 87.5845 88.7573 89.1839 270.5902 689.0627 689.8182 691.3396 694.7551 695.4158 696.3518 698.4224 890.1818 891.0077 898.8461 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 -0.908870 0.504462 0.507113 0.473874 -0.876450 0.482093 -0.776123 0.520167 0.481224 0.487227 -0.895309 0.477430 -0.905906 0.474599 0.462149 -0.905436 0.475155 0.475326 -0.938199 0.455783 0.455664 0.709896 -0.419670 -0.408991 -0.407210 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 8.9089 0.4955 0.4929 0.5261 8.8764 0.5179 8.7761 0.4798 0.5188 0.5128 8.8953 0.5226 8.9059 0.5254 0.5379 8.9054 0.5248 0.5247 8.9382 0.5442 0.5443 4.2901 9.4197 9.4090 9.4072 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 -0.9089 0.5045 0.5071 0.4739 -0.8764 0.4821 -0.7761 0.5202 0.4812 0.4872 -0.8953 0.4774 -0.9059 0.4746 0.4621 -0.9054 0.4752 0.4753 -0.9382 0.4558 0.4557 0.7099 -0.4197 -0.4090 -0.4072 1.6768 0.7723 0.7677 0.7644 1.7205 0.7791 1.8879 0.7548 0.7543 0.7443 1.6802 0.7942 1.6423 0.7923 0.7715 1.6651 0.7594 0.8031 1.6131 0.8186 0.8108 3.6499 0.9847 0.9898 0.9910 1.6768 0.7723 0.7677 0.7644 1.7205 0.7791 1.8879 0.7548 0.7543 0.7443 1.6802 0.7942 1.6423 0.7923 0.7715 1.6651 0.7594 0.8031 1.6131 0.8186 0.8108 3.6499 0.9847 0.9898 0.9910 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5395 0.5050 0.5639 0.2341 0.2613 0.7556 0.6829 0.7535 0.1414 0.1068 0.1838 0.7349 0.1031 0.8206 0.6515 0.6828 0.7715 0.1510 0.7587 0.6063 0.1956 0.6667 0.7041 0.8564 0.9474 0.9577 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 20 6 7 6 9 6 13 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.010377199 -857.950357733902 18.79806 -17.59357 1.20449 6.85850 -6.63694 0.22156 -7.54846 7.20424 -0.34421 1.27215 3.23354 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:.5449,2.0487,.5347;.966,1.4991,1.2979;1.2639,2.1218,-.2299;.8656,.3709,2.9434;1.7619,-1.5168,.6276;.8167,-1.6769,.4859;-1.4321,.575,-.2906;-.2279,1.4938,.1912;2.12,-2.3584,.929;-2.1577,1.1828,-.4741;1.5795,.592,2.3341;1.7178,-.2277,1.8065;-.3407,-.2448,-2.7851;-.7495,.0503,-1.9515;-.6396,-1.1542,-2.8846;2.2786,2.1656,-1.2468;1.9169,2.6451,-2.0012;2.3443,1.2137,-1.5461;2.2685,-.3731,-1.9472;1.3508,-.3812,-2.2988;2.1972,-.8253,-1.0888;-1.8562,-.5411,.561;-1.0622,-1.6638,.2242;-1.6624,-.2585,1.9175;-3.2021,-.8459,.3422; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 811.1353429871 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 1.924e-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:.5449,2.0487,.5347;.966,1.4991,1.2979;1.2639,2.1218,-.2299;.8656,.3709,2.9434;1.7619,-1.5168,.6276;.8167,-1.6769,.4859;-1.4321,.575,-.2906;-.2279,1.4938,.1912;2.12,-2.3584,.929;-2.1577,1.1828,-.4741;1.5795,.592,2.3341;1.7178,-.2277,1.8065;-.3407,-.2448,-2.7851;-.7495,.0503,-1.9515;-.6396,-1.1542,-2.8846;2.2786,2.1656,-1.2468;1.9169,2.6451,-2.0012;2.3443,1.2137,-1.5461;2.2685,-.3731,-1.9472;1.3508,-.3812,-2.2988;2.1972,-.8253,-1.0888;-1.8562,-.5411,.561;-1.0622,-1.6638,.2242;-1.6624,-.2585,1.9175;-3.2021,-.8459,.3422; 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 1750 GEPOL Volume 1147.2158 GEPOL Surface-area 841.3647 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02846624 811.13534299 -1669.16380922 -2804.90937022 1135.74556099 -0.07404940 -1710.72369221 852.69522597 2.00625457 51.000040662140 51.000040662140 102.000081324281 -54.239735974122 -4.638176782773 -58.877912756895 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 -681.6075 -681.3596 -681.3160 -531.4628 -530.7765 -530.6366 -530.5473 -530.4175 -530.2153 -529.9762 -191.8822 -35.4208 -34.1711 -34.0301 -31.9393 -30.8106 -30.5949 -30.3457 -30.2998 -29.9552 -29.6915 -17.3318 -17.1532 -17.0017 -16.5495 -16.2906 -16.2464 -16.0047 -15.8237 -15.7252 -15.0182 -14.9417 -13.6266 -13.2470 -13.0977 -12.7553 -12.6978 -12.5454 -12.5054 -12.3439 -12.0575 -11.8378 -11.7885 -11.3322 -11.0362 -10.6427 -10.4883 -10.4137 -10.1761 -10.0421 -9.9212 2.8353 4.0024 4.4668 4.5088 5.0515 6.3691 6.4696 6.8386 7.1934 7.7949 7.8650 8.3201 8.7166 9.1975 9.3359 9.6722 10.1924 11.0177 12.2949 13.2275 13.9903 15.0504 21.0734 21.9676 22.3239 23.1595 23.2682 24.0472 24.2151 24.5807 24.8989 25.2861 25.9869 26.1955 26.4644 26.6837 26.9358 27.2976 27.8988 28.1454 28.6848 29.0808 29.4798 29.9419 30.2218 30.8061 31.1889 31.2345 31.3651 31.8214 32.0873 32.5373 32.7311 32.8730 33.0101 33.4503 33.7400 33.9234 34.4153 34.6321 34.7466 35.2313 35.6997 36.2924 36.6563 36.8341 37.0106 37.3456 37.7430 38.0611 39.0385 40.2696 41.4671 42.9435 45.0270 46.0070 46.2316 46.8338 46.9197 47.1976 47.5577 47.7925 47.8965 48.0488 48.1628 48.2041 48.3304 48.5473 48.6171 48.7120 48.8014 48.8733 49.2018 49.3290 49.6102 49.8533 50.3805 50.8537 51.0230 51.5274 51.7579 52.1132 53.2333 53.6351 53.6878 54.3743 55.4898 56.8349 62.2142 65.4767 66.2322 67.4970 67.8921 68.4487 68.9353 68.9797 70.1352 70.6621 72.4318 73.2784 73.6648 73.9816 74.2026 75.0111 75.6951 77.9693 79.3116 84.2333 87.6064 88.7657 89.1945 270.5995 689.0783 689.8255 691.3445 694.7860 695.4232 696.3539 698.4324 890.1963 891.0177 898.8696 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 -0.908770 0.504524 0.507041 0.473813 -0.876630 0.482227 -0.776119 0.520172 0.481219 0.487269 -0.895350 0.477429 -0.906225 0.474957 0.462083 -0.905548 0.475053 0.475370 -0.938362 0.455773 0.455734 0.709371 -0.419586 -0.408706 -0.406740 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 8.9088 0.4955 0.4930 0.5262 8.8766 0.5178 8.7761 0.4798 0.5188 0.5127 8.8953 0.5226 8.9062 0.5250 0.5379 8.9055 0.5249 0.5246 8.9384 0.5442 0.5443 4.2906 9.4196 9.4087 9.4067 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 -0.9088 0.5045 0.5070 0.4738 -0.8766 0.4822 -0.7761 0.5202 0.4812 0.4873 -0.8953 0.4774 -0.9062 0.4750 0.4621 -0.9055 0.4751 0.4754 -0.9384 0.4558 0.4557 0.7094 -0.4196 -0.4087 -0.4067 1.6769 0.7723 0.7679 0.7645 1.7204 0.7790 1.8880 0.7550 0.7543 0.7443 1.6801 0.7941 1.6421 0.7921 0.7716 1.6649 0.7595 0.8030 1.6129 0.8187 0.8108 3.6506 0.9848 0.9903 0.9916 1.6769 0.7723 0.7679 0.7645 1.7204 0.7790 1.8880 0.7550 0.7543 0.7443 1.6801 0.7941 1.6421 0.7921 0.7716 1.6649 0.7595 0.8030 1.6129 0.8187 0.8108 3.6506 0.9848 0.9903 0.9916 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.5396 0.5051 0.5638 0.2341 0.2613 0.7556 0.6825 0.7535 0.1415 0.1070 0.1840 0.7349 0.1036 0.8199 0.6515 0.6820 0.7715 0.1511 0.7589 0.6061 0.1957 0.6666 0.7038 0.8561 0.9477 0.9584 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 20 6 7 6 9 6 13 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.010384745 -857.950395308625 18.76044 -17.56547 1.19496 6.85680 -6.63155 0.22525 -7.49106 7.16698 -0.32408 1.25845 3.19873 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:.5479,2.0492,.5382;.9651,1.4987,1.3029;1.2677,2.1201,-.2252;.8566,.366,2.9445;1.7693,-1.5119,.6282;.8242,-1.6718,.4848;-1.4293,.5808,-.295;-.2248,1.4961,.1922;2.1277,-2.3537,.9286;-2.1544,1.192,-.4704;1.5744,.5906,2.341;1.7174,-.2266,1.8106;-.3509,-.2536,-2.7839;-.757,.0485,-1.9513;-.6496,-1.164,-2.8761;2.2801,2.1638,-1.2449;1.9175,2.6427,-1.9993;2.3423,1.211,-1.5428;2.2601,-.373,-1.9505;1.3411,-.385,-2.2989;2.1945,-.8262,-1.092;-1.8511,-.5389,.553;-1.0511,-1.6572,.2168;-1.6612,-.2574,1.9105;-3.194,-.8487,.3298; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 811.6248577127 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 1.917e-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 0.016 sec Total time needed 0.025 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:.5479,2.0492,.5382;.9651,1.4987,1.3029;1.2677,2.1201,-.2252;.8566,.366,2.9445;1.7693,-1.5119,.6282;.8242,-1.6718,.4848;-1.4293,.5808,-.295;-.2248,1.4961,.1922;2.1277,-2.3537,.9286;-2.1544,1.192,-.4704;1.5744,.5906,2.341;1.7174,-.2266,1.8106;-.3509,-.2536,-2.7839;-.757,.0485,-1.9513;-.6496,-1.164,-2.8761;2.2801,2.1638,-1.2449;1.9175,2.6427,-1.9993;2.3423,1.211,-1.5428;2.2601,-.373,-1.9505;1.3411,-.385,-2.2989;2.1945,-.8262,-1.092;-1.8511,-.5389,.553;-1.0511,-1.6572,.2168;-1.6612,-.2574,1.9105;-3.194,-.8487,.3298; 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 1748 GEPOL Volume 1146.8957 GEPOL Surface-area 840.7705 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02863259 811.62485771 -1669.65349030 -2805.87771090 1136.22422061 -0.07389725 -1710.72465082 852.69601824 2.00625383 51.000044349903 51.000044349903 102.000088699805 -54.239962352497 -4.638303452002 -58.878265804499 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 -681.6117 -681.3651 -681.3150 -531.4608 -530.7738 -530.6353 -530.5466 -530.4220 -530.2105 -529.9763 -191.8814 -35.4273 -34.1779 -34.0339 -31.9419 -30.8095 -30.5920 -30.3447 -30.2971 -29.9543 -29.6882 -17.3340 -17.1536 -17.0064 -16.5525 -16.2880 -16.2425 -16.0116 -15.8232 -15.7267 -15.0215 -14.9474 -13.6263 -13.2465 -13.0983 -12.7588 -12.6993 -12.5451 -12.5085 -12.3442 -12.0579 -11.8386 -11.7896 -11.3354 -11.0384 -10.6417 -10.4868 -10.4118 -10.1775 -10.0390 -9.9198 2.8385 4.0053 4.4650 4.5095 5.0504 6.3722 6.4718 6.8400 7.1955 7.8104 7.8768 8.3240 8.7243 9.2010 9.3437 9.6741 10.1999 11.0329 12.2911 13.2218 14.0016 15.0593 21.0724 21.9778 22.3186 23.1692 23.2645 24.0378 24.2094 24.5745 24.8963 25.2825 25.9976 26.1855 26.4569 26.6786 26.9373 27.2936 27.8923 28.1555 28.6899 29.0703 29.4722 29.9408 30.2325 30.8060 31.1933 31.2346 31.3574 31.8146 32.1030 32.5443 32.7345 32.8772 33.0113 33.4521 33.7377 33.9214 34.4218 34.6511 34.7563 35.2333 35.7038 36.3087 36.6633 36.8416 37.0355 37.3535 37.7596 38.0656 39.0745 40.2912 41.4657 42.9360 45.0438 46.0239 46.2352 46.8332 46.9206 47.1942 47.5576 47.8002 47.8989 48.0485 48.1665 48.2125 48.3300 48.5495 48.6216 48.7140 48.8032 48.8714 49.2076 49.3312 49.6123 49.8566 50.3766 50.8379 51.0300 51.5201 51.7544 52.1368 53.2294 53.6499 53.6860 54.3885 55.5003 56.8450 62.2083 65.5284 66.2440 67.5177 67.9140 68.4543 68.9211 68.9664 70.1315 70.6681 72.4366 73.3051 73.6883 73.9989 74.1951 75.0433 75.6945 77.9714 79.3196 84.2366 87.6342 88.7752 89.2034 270.6081 689.0953 689.8335 691.3499 694.8125 695.4400 696.3589 698.4397 890.2132 891.0334 898.9010 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 -0.908616 0.504516 0.506960 0.473773 -0.876713 0.482286 -0.776478 0.520201 0.481225 0.487372 -0.895358 0.477366 -0.906722 0.475478 0.461988 -0.905780 0.474970 0.475412 -0.938450 0.455720 0.455806 0.708958 -0.419462 -0.408820 -0.405633 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 8.9086 0.4955 0.4930 0.5262 8.8767 0.5177 8.7765 0.4798 0.5188 0.5126 8.8954 0.5226 8.9067 0.5245 0.5380 8.9058 0.5250 0.5246 8.9384 0.5443 0.5442 4.2910 9.4195 9.4088 9.4056 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 -0.9086 0.5045 0.5070 0.4738 -0.8767 0.4823 -0.7765 0.5202 0.4812 0.4874 -0.8954 0.4774 -0.9067 0.4755 0.4620 -0.9058 0.4750 0.4754 -0.9384 0.4557 0.4558 0.7090 -0.4195 -0.4088 -0.4056 1.6770 0.7724 0.7680 0.7647 1.7205 0.7790 1.8876 0.7550 0.7543 0.7442 1.6802 0.7942 1.6417 0.7917 0.7717 1.6646 0.7596 0.8029 1.6128 0.8188 0.8107 3.6512 0.9850 0.9901 0.9931 1.6770 0.7724 0.7680 0.7647 1.7205 0.7790 1.8876 0.7550 0.7543 0.7442 1.6802 0.7942 1.6417 0.7917 0.7717 1.6646 0.7596 0.8029 1.6128 0.8188 0.8107 3.6512 0.9850 0.9901 0.9931 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.5395 0.5054 0.5637 0.2342 0.2612 0.7555 0.6821 0.7535 0.1416 0.1073 0.1842 0.7349 0.1044 0.8186 0.6514 0.6808 0.7715 0.1514 0.7589 0.6058 0.1959 0.6665 0.7035 0.8558 0.9474 0.9601 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 20 6 7 6 9 6 13 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.010395471 -857.950424743280 18.70831 -17.52408 1.18423 6.84012 -6.61962 0.22050 -7.40987 7.11329 -0.29658 1.24056 3.15326 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:.5485,2.048,.5389;.9651,1.4976,1.304;1.2674,2.1181,-.2255;.8562,.3668,2.9473;1.7709,-1.5106,.629;.8261,-1.6722,.4856;-1.4301,.5823,-.2961;-.2256,1.4963,.1934;2.1315,-2.3522,.9279;-2.1551,1.1938,-.4697;1.5735,.5901,2.3429;1.7161,-.2275,1.8134;-.3518,-.2554,-2.7844;-.759,.0475,-1.9527;-.6499,-1.1656,-2.8766;2.2804,2.1614,-1.2444;1.9203,2.6459,-1.9964;2.3394,1.2102,-1.5483;2.2603,-.3743,-1.9515;1.3417,-.3844,-2.3002;2.193,-.8255,-1.0923;-1.8514,-.5382,.5518;-1.0509,-1.6556,.2152;-1.6606,-.2566,1.9099;-3.1937,-.8484,.3297; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 811.6111722950 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 1.918e-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 0.019 sec Total time needed 0.063 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:.5485,2.048,.5389;.9651,1.4976,1.304;1.2674,2.1181,-.2255;.8562,.3668,2.9473;1.7709,-1.5106,.629;.8261,-1.6722,.4856;-1.4301,.5823,-.2961;-.2256,1.4963,.1934;2.1315,-2.3522,.9279;-2.1551,1.1938,-.4697;1.5735,.5901,2.3429;1.7161,-.2275,1.8134;-.3518,-.2554,-2.7844;-.759,.0475,-1.9527;-.6499,-1.1656,-2.8766;2.2804,2.1614,-1.2444;1.9203,2.6459,-1.9964;2.3394,1.2102,-1.5483;2.2603,-.3743,-1.9515;1.3417,-.3844,-2.3002;2.193,-.8255,-1.0923;-1.8514,-.5382,.5518;-1.0509,-1.6556,.2152;-1.6606,-.2566,1.9099;-3.1937,-.8484,.3297; 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 1748 GEPOL Volume 1146.8765 GEPOL Surface-area 840.7919 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02861192 811.61117229 -1669.63978421 -2805.85921227 1136.21942806 -0.07387105 -1710.72558066 852.69696875 2.00625268 51.000048260341 51.000048260341 102.000096520681 -54.240081024797 -4.638300867477 -58.878381892275 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 -681.6110 -681.3723 -681.3055 -531.4547 -530.7747 -530.6387 -530.5441 -530.4205 -530.2130 -529.9812 -191.8807 -35.4276 -34.1808 -34.0300 -31.9369 -30.8102 -30.5932 -30.3453 -30.2988 -29.9543 -29.6931 -17.3314 -17.1508 -17.0066 -16.5537 -16.2906 -16.2413 -16.0152 -15.8271 -15.7275 -15.0201 -14.9480 -13.6255 -13.2444 -13.0980 -12.7576 -12.6994 -12.5444 -12.5055 -12.3432 -12.0598 -11.8364 -11.7908 -11.3346 -11.0388 -10.6417 -10.4879 -10.4115 -10.1770 -10.0401 -9.9238 2.8393 4.0055 4.4647 4.5091 5.0499 6.3716 6.4694 6.8407 7.1969 7.8099 7.8787 8.3245 8.7235 9.2018 9.3437 9.6750 10.2038 11.0352 12.2877 13.2168 14.0062 15.0602 21.0811 21.9798 22.3204 23.1656 23.2703 24.0416 24.2128 24.5712 24.8951 25.2824 25.9981 26.1835 26.4561 26.6801 26.9363 27.2906 27.8904 28.1453 28.6853 29.0746 29.4697 29.9394 30.2304 30.8062 31.1948 31.2326 31.3532 31.8125 32.1044 32.5395 32.7281 32.8790 33.0143 33.4561 33.7411 33.9204 34.4192 34.6495 34.7531 35.2312 35.7022 36.3053 36.6631 36.8412 37.0366 37.3549 37.7594 38.0670 39.0780 40.2898 41.4623 42.9329 45.0423 46.0286 46.2371 46.8348 46.9213 47.1923 47.5607 47.8018 47.8993 48.0490 48.1644 48.2126 48.3299 48.5490 48.6175 48.7121 48.8017 48.8697 49.2100 49.3337 49.6157 49.8630 50.3736 50.8374 51.0310 51.5233 51.7541 52.1390 53.2285 53.6437 53.6877 54.3901 55.5035 56.8431 62.1988 65.5458 66.2431 67.5122 67.9159 68.4512 68.9278 68.9896 70.1336 70.6718 72.4378 73.3062 73.6727 73.9974 74.1954 75.0238 75.7112 77.9660 79.3280 84.2302 87.6322 88.7829 89.2029 270.6051 689.0865 689.8354 691.3480 694.8127 695.4355 696.3609 698.4463 890.2176 891.0351 898.9059 -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 -0.908722 0.504541 0.506957 0.473783 -0.876650 0.482318 -0.776640 0.520212 0.481258 0.487324 -0.895390 0.477419 -0.906786 0.475535 0.461963 -0.905810 0.474917 0.475468 -0.938392 0.455762 0.455806 0.708978 -0.419337 -0.409317 -0.405197 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 8.9087 0.4955 0.4930 0.5262 8.8767 0.5177 8.7766 0.4798 0.5187 0.5127 8.8954 0.5226 8.9068 0.5245 0.5380 8.9058 0.5251 0.5245 8.9384 0.5442 0.5442 4.2910 9.4193 9.4093 9.4052 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 -0.9087 0.5045 0.5070 0.4738 -0.8767 0.4823 -0.7766 0.5202 0.4813 0.4873 -0.8954 0.4774 -0.9068 0.4755 0.4620 -0.9058 0.4749 0.4755 -0.9384 0.4558 0.4558 0.7090 -0.4193 -0.4093 -0.4052 1.6768 0.7724 0.7680 0.7647 1.7206 0.7789 1.8874 0.7550 0.7543 0.7442 1.6801 0.7942 1.6415 0.7917 0.7717 1.6645 0.7596 0.8028 1.6129 0.8188 0.8108 3.6512 0.9851 0.9894 0.9937 1.6768 0.7724 0.7680 0.7647 1.7206 0.7789 1.8874 0.7550 0.7543 0.7442 1.6801 0.7942 1.6415 0.7917 0.7717 1.6645 0.7596 0.8028 1.6129 0.8188 0.8108 3.6512 0.9851 0.9894 0.9937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5394 0.5053 0.5637 0.2342 0.2612 0.7555 0.6823 0.7535 0.1416 0.1074 0.1842 0.7349 0.1044 0.8183 0.6514 0.6807 0.7715 0.1513 0.7590 0.6057 0.1960 0.6665 0.7035 0.8561 0.9467 0.9607 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 20 6 7 6 9 6 13 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.010392699 -857.950425733624 18.70554 -17.52310 1.18244 6.83830 -6.61249 0.22581 -7.40300 7.10604 -0.29697 1.23989 3.15156 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:.5485,2.048,.5389;.9651,1.4976,1.304;1.2674,2.1181,-.2255;.8562,.3668,2.9473;1.7709,-1.5106,.629;.8261,-1.6722,.4856;-1.4301,.5823,-.2961;-.2256,1.4963,.1934;2.1315,-2.3522,.9279;-2.1551,1.1938,-.4697;1.5735,.5901,2.3429;1.7161,-.2275,1.8134;-.3518,-.2554,-2.7844;-.759,.0475,-1.9527;-.6499,-1.1656,-2.8766;2.2804,2.1614,-1.2444;1.9203,2.6459,-1.9964;2.3394,1.2102,-1.5483;2.2603,-.3743,-1.9515;1.3417,-.3844,-2.3002;2.193,-.8255,-1.0923;-1.8514,-.5382,.5518;-1.0509,-1.6556,.2152;-1.6606,-.2566,1.9099;-3.1937,-.8484,.3297; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 811.6111722950 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 1.918e-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 0.011 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:.5485,2.048,.5389;.9651,1.4976,1.304;1.2674,2.1181,-.2255;.8562,.3668,2.9473;1.7709,-1.5106,.629;.8261,-1.6722,.4856;-1.4301,.5823,-.2961;-.2256,1.4963,.1934;2.1315,-2.3522,.9279;-2.1551,1.1938,-.4697;1.5735,.5901,2.3429;1.7161,-.2275,1.8134;-.3518,-.2554,-2.7844;-.759,.0475,-1.9527;-.6499,-1.1656,-2.8766;2.2804,2.1614,-1.2444;1.9203,2.6459,-1.9964;2.3394,1.2102,-1.5483;2.2603,-.3743,-1.9515;1.3417,-.3844,-2.3002;2.193,-.8255,-1.0923;-1.8514,-.5382,.5518;-1.0509,-1.6556,.2152;-1.6606,-.2566,1.9099;-3.1937,-.8484,.3297; 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 1748 GEPOL Volume 1146.8765 GEPOL Surface-area 840.7919 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02861429 811.61117229 -1669.63978658 -2805.85918138 1136.21939480 -0.07386778 -1710.72547771 852.69686342 2.00625281 51.000048271698 51.000048271698 102.000096543396 -54.240099499051 -4.638301985287 -58.878401484338 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 -681.6119 -681.3648 -681.3141 -531.4605 -530.7773 -530.6324 -530.5492 -530.4218 -530.2068 -529.9756 -191.8806 -35.4278 -34.1802 -34.0311 -31.9388 -30.8106 -30.5934 -30.3448 -30.2972 -29.9540 -29.6913 -17.3319 -17.1523 -17.0079 -16.5542 -16.2899 -16.2419 -16.0139 -15.8256 -15.7272 -15.0207 -14.9479 -13.6257 -13.2446 -13.0978 -12.7577 -12.6993 -12.5447 -12.5063 -12.3424 -12.0595 -11.8370 -11.7906 -11.3350 -11.0386 -10.6421 -10.4882 -10.4117 -10.1771 -10.0382 -9.9222 2.8393 4.0058 4.4650 4.5093 5.0505 6.3716 6.4693 6.8406 7.1969 7.8104 7.8786 8.3246 8.7236 9.2012 9.3445 9.6744 10.2029 11.0348 12.2876 13.2165 14.0066 15.0600 21.0810 21.9797 22.3196 23.1658 23.2701 24.0419 24.2129 24.5712 24.8948 25.2827 25.9980 26.1843 26.4568 26.6803 26.9370 27.2912 27.8904 28.1455 28.6857 29.0748 29.4696 29.9394 30.2304 30.8065 31.1946 31.2329 31.3541 31.8128 32.1045 32.5390 32.7284 32.8786 33.0139 33.4562 33.7410 33.9206 34.4195 34.6493 34.7533 35.2316 35.7017 36.3052 36.6631 36.8412 37.0366 37.3549 37.7591 38.0667 39.0778 40.2898 41.4621 42.9327 45.0420 46.0288 46.2367 46.8335 46.9204 47.1928 47.5614 47.8009 47.8993 48.0487 48.1645 48.2122 48.3310 48.5496 48.6190 48.7131 48.8023 48.8711 49.2099 49.3343 49.6147 49.8622 50.3738 50.8373 51.0313 51.5231 51.7543 52.1393 53.2279 53.6439 53.6882 54.3900 55.5041 56.8427 62.1986 65.5462 66.2429 67.5124 67.9172 68.4511 68.9277 68.9892 70.1345 70.6716 72.4374 73.3066 73.6725 73.9982 74.1957 75.0249 75.7106 77.9652 79.3264 84.2301 87.6318 88.7837 89.2023 270.6051 689.0883 689.8358 691.3487 694.8141 695.4361 696.3628 698.4424 890.2161 891.0362 898.9048 -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 -0.908791 0.504557 0.506964 0.473771 -0.876629 0.482301 -0.776700 0.520245 0.481294 0.487312 -0.895356 0.477416 -0.906769 0.475541 0.461930 -0.905844 0.474946 0.475426 -0.938335 0.455761 0.455778 0.709007 -0.419295 -0.409488 -0.405043 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 8.9088 0.4954 0.4930 0.5262 8.8766 0.5177 8.7767 0.4798 0.5187 0.5127 8.8954 0.5226 8.9068 0.5245 0.5381 8.9058 0.5251 0.5246 8.9383 0.5442 0.5442 4.2910 9.4193 9.4095 9.4050 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 -0.9088 0.5046 0.5070 0.4738 -0.8766 0.4823 -0.7767 0.5202 0.4813 0.4873 -0.8954 0.4774 -0.9068 0.4755 0.4619 -0.9058 0.4749 0.4754 -0.9383 0.4558 0.4558 0.7090 -0.4193 -0.4095 -0.4050 1.6768 0.7724 0.7680 0.7647 1.7206 0.7789 1.8873 0.7549 0.7543 0.7442 1.6802 0.7942 1.6416 0.7917 0.7718 1.6644 0.7596 0.8028 1.6129 0.8188 0.8108 3.6512 0.9851 0.9892 0.9939 1.6768 0.7724 0.7680 0.7647 1.7206 0.7789 1.8873 0.7549 0.7543 0.7442 1.6802 0.7942 1.6416 0.7917 0.7718 1.6644 0.7596 0.8028 1.6129 0.8188 0.8108 3.6512 0.9851 0.9892 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5394 0.5053 0.5636 0.2342 0.2612 0.7555 0.6823 0.7535 0.1416 0.1074 0.1843 0.7350 0.1044 0.8182 0.6514 0.6807 0.7715 0.1513 0.7590 0.6056 0.1960 0.6665 0.7035 0.8562 0.9464 0.9609 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 20 6 7 6 9 6 13 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.010392699 -857.950428106020 18.70554 -17.52288 1.18266 6.83830 -6.61319 0.22511 -7.40300 7.10592 -0.29708 1.24001 3.15185