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:.3165,2.0037,1.1479;.569,1.2403,1.7912;1.0747,2.0924,.4327;.1215,-.1045,3.2047;1.4792,.2828,-2.284;2.0227,-.4808,-1.9877;-1.788,1.2471,-.1037;-.528,1.7152,.6544;.588,.0611,-1.99;-1.7863,1.6886,-.9593;.9188,.0882,2.6979;1.0127,-.6722,2.0804;2.9279,-1.8165,-1.2841;3.7179,-1.3869,-.9403;2.3578,-1.9361,-.5009;2.1187,2.1971,-.5735;2.0073,3.0323,-1.0403;1.916,1.4898,-1.2449;1.0833,-1.8795,.8231;.8139,-2.7452,1.1503;.3483,-1.5841,.2621;-2.0605,-.1755,-.2053;-3.1995,-.4448,-.9594;-.9667,-.8612,-.8444;-2.1975,-.683,1.0863; 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 799.6154207879 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 0.012 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:.3165,2.0037,1.1479;.569,1.2403,1.7912;1.0747,2.0924,.4327;.1215,-.1045,3.2047;1.4792,.2828,-2.284;2.0227,-.4808,-1.9877;-1.788,1.2471,-.1037;-.528,1.7152,.6544;.588,.0611,-1.99;-1.7863,1.6886,-.9593;.9188,.0882,2.6979;1.0127,-.6722,2.0804;2.9279,-1.8165,-1.2841;3.7179,-1.3869,-.9403;2.3578,-1.9361,-.5009;2.1187,2.1971,-.5735;2.0073,3.0323,-1.0403;1.916,1.4898,-1.2449;1.0833,-1.8795,.8231;.8139,-2.7452,1.1503;.3483,-1.5841,.2621;-2.0605,-.1755,-.2053;-3.1995,-.4448,-.9594;-.9667,-.8612,-.8444;-2.1975,-.683,1.0863; 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 1756 GEPOL Volume 1147.1959 GEPOL Surface-area 844.1904 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02654699 799.61542079 -1657.64196778 -2782.01471094 1124.37274316 -0.08161211 -1710.73072023 852.70417324 2.00624176 51.000116769610 51.000116769610 102.000233539221 -54.241432620725 -4.636654466250 -58.878087086976 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 -681.6847 -681.3635 -681.3614 -531.3975 -530.8471 -530.6178 -530.5311 -530.2182 -530.2057 -530.1682 -191.8574 -35.4278 -34.1428 -34.1017 -31.8755 -30.8732 -30.6130 -30.3594 -30.2061 -29.9392 -29.8199 -17.3053 -17.1208 -17.0435 -16.5853 -16.3104 -16.2690 -16.0005 -15.9118 -15.7211 -15.0680 -14.8917 -13.5630 -13.2792 -13.1356 -12.9071 -12.7012 -12.6120 -12.4006 -12.1947 -12.0781 -11.7988 -11.7787 -11.3810 -11.1023 -10.6316 -10.5163 -10.3854 -10.1393 -10.0823 -10.0217 2.8098 4.0141 4.2693 4.6772 5.0950 5.5907 6.6837 6.7501 7.4208 7.6162 7.8307 8.4008 8.5593 8.7906 9.3238 9.8867 10.3899 10.7900 12.8065 13.1339 14.0218 15.1887 21.3123 21.8000 22.4842 22.8626 23.1803 23.8563 24.2195 24.3006 24.8904 25.1785 25.8142 25.9212 26.2328 26.7005 26.7482 27.3042 27.7350 28.0912 28.1729 28.6141 29.5200 29.9660 30.3315 30.5786 31.3645 31.3907 31.7764 31.8948 32.1768 32.2570 32.5275 32.6312 32.7718 33.2259 33.3613 33.5504 33.9439 34.2654 34.9648 35.1103 35.2498 35.6161 35.9205 36.5289 36.9668 37.6849 37.8275 39.2818 40.2195 40.5418 41.7016 43.2421 44.8271 46.2934 46.5565 46.8247 46.8748 47.6898 47.7603 47.8595 47.8983 48.0368 48.1470 48.2399 48.2960 48.3521 48.4732 48.5133 48.8524 48.9294 49.0706 49.1709 49.3426 49.5018 49.6982 49.9612 50.8709 51.4247 51.8577 51.9949 53.1031 53.5255 53.6785 54.0995 54.6803 56.6847 62.5594 65.5728 67.2044 67.3922 67.5659 68.1253 68.4310 69.0380 69.2834 70.7980 72.9275 73.2614 73.6849 74.0826 74.5715 74.7834 75.7804 78.6371 79.2149 84.0119 87.5245 88.8340 89.2643 270.5557 687.8163 691.1039 691.6039 694.0796 695.4413 696.1828 698.5103 889.8060 891.1958 898.6385 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 -0.912966 0.505846 0.506454 0.474948 -0.922563 0.459863 -0.767091 0.521626 0.456998 0.481785 -0.896950 0.479056 -0.903739 0.462458 0.464230 -0.907220 0.474738 0.476376 -0.878263 0.481552 0.485852 0.702074 -0.400674 -0.436085 -0.408307 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 0.4942 0.4935 0.5251 8.9226 0.5401 8.7671 0.4784 0.5430 0.5182 8.8969 0.5209 8.9037 0.5375 0.5358 8.9072 0.5253 0.5236 8.8783 0.5184 0.5141 4.2979 9.4007 9.4361 9.4083 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 0.5058 0.5065 0.4749 -0.9226 0.4599 -0.7671 0.5216 0.4570 0.4818 -0.8969 0.4791 -0.9037 0.4625 0.4642 -0.9072 0.4747 0.4764 -0.8783 0.4816 0.4859 0.7021 -0.4007 -0.4361 -0.4083 1.6708 0.7711 0.7688 0.7605 1.6273 0.8157 1.8772 0.7540 0.7970 0.7478 1.6773 0.7924 1.6433 0.7706 0.8028 1.6605 0.7596 0.8009 1.7241 0.7535 0.7784 3.6565 0.9990 0.9755 0.9846 1.6708 0.7711 0.7688 0.7605 1.6273 0.8157 1.8772 0.7540 0.7970 0.7478 1.6773 0.7924 1.6433 0.7706 0.8028 1.6605 0.7596 0.8009 1.7241 0.7535 0.7784 3.6565 0.9990 0.9755 0.9846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5389 0.5156 0.5455 0.2325 0.2514 0.7583 0.6601 0.7394 0.1858 0.1572 0.2012 0.7390 0.8967 0.6499 0.1412 0.7722 0.6864 0.1157 0.7594 0.6134 0.7535 0.6717 0.9679 0.7849 0.9449 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 21 10 11 11 18 12 13 12 14 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009896970 -857.950302338326 21.71052 -19.21149 2.49903 4.43280 -3.75533 0.67747 2.09013 -1.10351 0.98662 2.77084 7.04291 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:.3155,2.005,1.1464;.5669,1.242,1.7908;1.0748,2.0947,.4329;.1236,-.1035,3.2054;1.4818,.2824,-2.2839;2.0261,-.4821,-1.9897;-1.7895,1.2485,-.1049;-.5286,1.7143,.6537;.5907,.0614,-1.9888;-1.7839,1.6871,-.9631;.919,.0888,2.6952;1.011,-.6736,2.0792;2.9296,-1.8162,-1.2848;3.7186,-1.3873,-.9391;2.3588,-1.9374,-.503;2.1198,2.1941,-.5724;2.0113,3.0339,-1.0327;1.907,1.4938,-1.2485;1.0839,-1.8804,.8215;.8165,-2.7456,1.151;.347,-1.5878,.2615;-2.0605,-.1745,-.2038;-3.2026,-.444,-.9563;-.9706,-.8652,-.8414;-2.1989,-.6803,1.0879; 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 799.5044977497 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 0.018 sec Total time needed 0.030 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:.3155,2.005,1.1464;.5669,1.242,1.7908;1.0748,2.0947,.4329;.1236,-.1035,3.2054;1.4818,.2824,-2.2839;2.0261,-.4821,-1.9897;-1.7895,1.2485,-.1049;-.5286,1.7143,.6537;.5907,.0614,-1.9888;-1.7839,1.6871,-.9631;.919,.0888,2.6952;1.011,-.6736,2.0792;2.9296,-1.8162,-1.2848;3.7186,-1.3873,-.9391;2.3588,-1.9374,-.503;2.1198,2.1941,-.5724;2.0113,3.0339,-1.0327;1.907,1.4938,-1.2485;1.0839,-1.8804,.8215;.8165,-2.7456,1.151;.347,-1.5878,.2615;-2.0605,-.1745,-.2038;-3.2026,-.444,-.9563;-.9706,-.8652,-.8414;-2.1989,-.6803,1.0879; 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 1147.4468 GEPOL Surface-area 844.5088 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02655065 799.50449775 -1657.53104840 -2781.79756773 1124.26651934 -0.08185845 -1710.72794986 852.70139921 2.00624504 51.000114176340 51.000114176340 102.000228352680 -54.241091930092 -4.636637946940 -58.877729877032 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 -681.6999 -681.3638 -681.3354 -531.4007 -530.8462 -530.6202 -530.5207 -530.2195 -530.2118 -530.1687 -191.8540 -35.4263 -34.1490 -34.0849 -31.8767 -30.8739 -30.6094 -30.3577 -30.2094 -29.9363 -29.8187 -17.3003 -17.1271 -17.0388 -16.5841 -16.3069 -16.2591 -16.0015 -15.9180 -15.7195 -15.0642 -14.8883 -13.5605 -13.2791 -13.1362 -12.9086 -12.7006 -12.6063 -12.3998 -12.1951 -12.0759 -11.7945 -11.7788 -11.3744 -11.1031 -10.6293 -10.5158 -10.3820 -10.1439 -10.0837 -10.0223 2.8078 4.0102 4.2698 4.6727 5.0957 5.5865 6.6804 6.7536 7.4271 7.6140 7.8331 8.4042 8.5568 8.7946 9.3269 9.8828 10.3929 10.7858 12.8125 13.1500 13.9991 15.1968 21.3170 21.8050 22.4688 22.8558 23.1786 23.8510 24.2225 24.3023 24.8912 25.1704 25.8120 25.9320 26.2367 26.7005 26.7499 27.3033 27.7264 28.0923 28.1658 28.6212 29.5165 29.9578 30.3262 30.5770 31.3561 31.3881 31.7773 31.9037 32.1559 32.2571 32.5378 32.6203 32.7633 33.2326 33.3542 33.5477 33.9429 34.2778 34.9645 35.1180 35.2512 35.6123 35.9187 36.5336 36.9611 37.6994 37.8326 39.2681 40.2269 40.5362 41.6964 43.2126 44.7987 46.3194 46.5863 46.8191 46.8829 47.6885 47.7623 47.8610 47.9095 48.0380 48.1495 48.2371 48.2873 48.3552 48.4723 48.5142 48.8559 48.9213 49.0686 49.1939 49.3375 49.4998 49.6987 49.9578 50.8640 51.4225 51.8506 51.9900 53.0954 53.5185 53.6841 54.0810 54.6889 56.6726 62.5847 65.5818 67.1635 67.3960 67.5652 68.1269 68.4399 69.0436 69.2931 70.8084 72.9093 73.2500 73.6814 74.0782 74.5345 74.7824 75.8194 78.6143 79.2486 84.0092 87.5000 88.8581 89.2779 270.5574 687.8149 691.0974 691.6034 694.0765 695.4373 696.2093 698.5131 889.8297 891.1897 898.6264 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 -0.913122 0.505882 0.506372 0.474945 -0.922239 0.460027 -0.766906 0.521704 0.457075 0.481887 -0.896947 0.479032 -0.903724 0.462547 0.464305 -0.907164 0.474587 0.476335 -0.878188 0.481501 0.485856 0.701702 -0.402160 -0.435345 -0.407961 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 8.9131 0.4941 0.4936 0.5251 8.9222 0.5400 8.7669 0.4783 0.5429 0.5181 8.8969 0.5210 8.9037 0.5375 0.5357 8.9072 0.5254 0.5237 8.8782 0.5185 0.5141 4.2983 9.4022 9.4353 9.4080 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 -0.9131 0.5059 0.5064 0.4749 -0.9222 0.4600 -0.7669 0.5217 0.4571 0.4819 -0.8969 0.4790 -0.9037 0.4625 0.4643 -0.9072 0.4746 0.4763 -0.8782 0.4815 0.4859 0.7017 -0.4022 -0.4353 -0.4080 1.6705 0.7710 0.7690 0.7605 1.6277 0.8155 1.8776 0.7540 0.7966 0.7478 1.6772 0.7924 1.6435 0.7705 0.8028 1.6606 0.7597 0.8008 1.7241 0.7536 0.7784 3.6572 0.9967 0.9765 0.9850 1.6705 0.7710 0.7690 0.7605 1.6277 0.8155 1.8776 0.7540 0.7966 0.7478 1.6772 0.7924 1.6435 0.7705 0.8028 1.6606 0.7597 0.8008 1.7241 0.7536 0.7784 3.6572 0.9967 0.9765 0.9850 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5389 0.5153 0.5454 0.2325 0.2518 0.7583 0.6598 0.7397 0.1862 0.1573 0.2012 0.7389 0.8970 0.6499 0.1412 0.7721 0.6864 0.1156 0.7596 0.6129 0.7535 0.6719 0.9658 0.7868 0.9454 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 21 10 11 11 18 12 13 12 14 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009893194 -857.950350834145 21.72723 -19.21629 2.51094 4.43270 -3.75306 0.67965 2.07656 -1.08694 0.98963 2.78318 7.07428 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:.3141,2.0063,1.1455;.5652,1.2428,1.7897;1.0743,2.0972,.4333;.1239,-.1043,3.2041;1.4833,.2841,-2.282;2.0283,-.4815,-1.9904;-1.7915,1.2496,-.1055;-.5296,1.7146,.653;.5921,.0623,-1.9879;-1.7816,1.6852,-.9656;.9184,.0893,2.6931;1.0111,-.6732,2.0772;2.9301,-1.816,-1.2863;3.7195,-1.3884,-.9401;2.3596,-1.9378,-.5046;2.1203,2.1952,-.5705;2.0086,3.0327,-1.0346;1.9114,1.4903,-1.2439;1.0841,-1.8819,.8206;.8179,-2.7469,1.1513;.3464,-1.5908,.261;-2.061,-.1738,-.2019;-3.2051,-.4441,-.954;-.9726,-.8648,-.8389;-2.1994,-.6781,1.09; 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 799.4427775345 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 1.919e-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 0.016 sec Total time needed 0.028 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:.3141,2.0063,1.1455;.5652,1.2428,1.7897;1.0743,2.0972,.4333;.1239,-.1043,3.2041;1.4833,.2841,-2.282;2.0283,-.4815,-1.9904;-1.7915,1.2496,-.1055;-.5296,1.7146,.653;.5921,.0623,-1.9879;-1.7816,1.6852,-.9656;.9184,.0893,2.6931;1.0111,-.6732,2.0772;2.9301,-1.816,-1.2863;3.7195,-1.3884,-.9401;2.3596,-1.9378,-.5046;2.1203,2.1952,-.5705;2.0086,3.0327,-1.0346;1.9114,1.4903,-1.2439;1.0841,-1.8819,.8206;.8179,-2.7469,1.1513;.3464,-1.5908,.261;-2.061,-.1738,-.2019;-3.2051,-.4441,-.954;-.9726,-.8648,-.8389;-2.1994,-.6781,1.09; 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 1147.4210 GEPOL Surface-area 844.5305 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02651726 799.44277753 -1657.46929479 -2781.67388281 1124.20458801 -0.08193955 -1710.72695038 852.70043312 2.00624614 51.000113222947 51.000113222947 102.000226445893 -54.240993134332 -4.636623629573 -58.877616763905 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 -681.7072 -681.3659 -681.3183 -531.3987 -530.8456 -530.6210 -530.5242 -530.2205 -530.2133 -530.1705 -191.8524 -35.4253 -34.1554 -34.0726 -31.8762 -30.8737 -30.6082 -30.3570 -30.2110 -29.9351 -29.8179 -17.2978 -17.1304 -17.0347 -16.5834 -16.3056 -16.2576 -16.0024 -15.9202 -15.7178 -15.0620 -14.8869 -13.5593 -13.2781 -13.1387 -12.9106 -12.6996 -12.6028 -12.4010 -12.1944 -12.0741 -11.7922 -11.7798 -11.3710 -11.1025 -10.6287 -10.5158 -10.3824 -10.1444 -10.0830 -10.0222 2.8058 4.0078 4.2691 4.6713 5.0959 5.5857 6.6782 6.7531 7.4287 7.6143 7.8331 8.4048 8.5542 8.7919 9.3259 9.8826 10.3925 10.7916 12.8171 13.1564 13.9763 15.2002 21.3148 21.8009 22.4686 22.8517 23.1801 23.8476 24.2217 24.3015 24.8906 25.1704 25.8060 25.9328 26.2383 26.7056 26.7520 27.2971 27.7182 28.0912 28.1653 28.6206 29.5180 29.9564 30.3275 30.5728 31.3502 31.3897 31.7805 31.9070 32.1470 32.2609 32.5396 32.6148 32.7557 33.2250 33.3543 33.5501 33.9426 34.2761 34.9627 35.1238 35.2520 35.6173 35.9219 36.5361 36.9626 37.7027 37.8328 39.2737 40.2299 40.5223 41.6960 43.2042 44.8007 46.3253 46.5898 46.8140 46.8897 47.6877 47.7604 47.8626 47.9084 48.0381 48.1503 48.2376 48.2830 48.3558 48.4718 48.5121 48.8528 48.9190 49.0736 49.1972 49.3389 49.4966 49.7003 49.9588 50.8626 51.4278 51.8479 51.9943 53.0929 53.5122 53.6811 54.0762 54.6929 56.6695 62.5964 65.5978 67.1443 67.3933 67.5705 68.1209 68.4262 69.0452 69.2693 70.8117 72.9026 73.2435 73.6813 74.0699 74.5348 74.7699 75.8304 78.5991 79.2680 84.0085 87.4951 88.8612 89.2853 270.5621 687.8097 691.0931 691.5983 694.0743 695.4324 696.2062 698.5169 889.8525 891.1783 898.6278 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 -0.913128 0.505894 0.506389 0.474951 -0.922151 0.460152 -0.766835 0.521709 0.457103 0.481928 -0.896935 0.479020 -0.903566 0.462566 0.464293 -0.907350 0.474644 0.476316 -0.878138 0.481477 0.485845 0.701521 -0.403324 -0.434661 -0.407719 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 8.9131 0.4941 0.4936 0.5250 8.9222 0.5398 8.7668 0.4783 0.5429 0.5181 8.8969 0.5210 8.9036 0.5374 0.5357 8.9074 0.5254 0.5237 8.8781 0.5185 0.5142 4.2985 9.4033 9.4347 9.4077 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 -0.9131 0.5059 0.5064 0.4750 -0.9222 0.4602 -0.7668 0.5217 0.4571 0.4819 -0.8969 0.4790 -0.9036 0.4626 0.4643 -0.9074 0.4746 0.4763 -0.8781 0.4815 0.4858 0.7015 -0.4033 -0.4347 -0.4077 1.6705 0.7710 0.7690 0.7605 1.6279 0.8153 1.8777 0.7540 0.7965 0.7477 1.6773 0.7924 1.6437 0.7705 0.8028 1.6604 0.7597 0.8008 1.7242 0.7536 0.7783 3.6576 0.9951 0.9773 0.9853 1.6705 0.7710 0.7690 0.7605 1.6279 0.8153 1.8777 0.7540 0.7965 0.7477 1.6773 0.7924 1.6437 0.7705 0.8028 1.6604 0.7597 0.8008 1.7242 0.7536 0.7783 3.6576 0.9951 0.9773 0.9853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5390 0.5153 0.5454 0.2324 0.2519 0.7583 0.6596 0.7399 0.1864 0.1575 0.2012 0.7389 0.8972 0.6499 0.1412 0.7721 0.6866 0.1154 0.7595 0.6127 0.7536 0.6721 0.9642 0.7881 0.9458 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 21 10 11 11 18 12 13 12 14 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009892158 -857.950337764130 21.74455 -19.21774 2.52681 4.41653 -3.75329 0.66325 2.05638 -1.07313 0.98325 2.79132 7.09497 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:.313,2.0075,1.1442;.5635,1.2434,1.7878;1.0741,2.097,.4325;.1234,-.104,3.202;1.4837,.2834,-2.2807;2.0306,-.48,-1.9863;-1.7937,1.25,-.1051;-.531,1.7164,.652;.5929,.0613,-1.9857;-1.7801,1.683,-.9665;.9175,.0901,2.6906;1.0103,-.6723,2.0746;2.9316,-1.8163,-1.2877;3.7208,-1.3884,-.9415;2.3609,-1.9383,-.5062;2.1209,2.193,-.5701;2.0139,3.0336,-1.0297;1.9082,1.4923,-1.2473;1.0846,-1.884,.8205;.8187,-2.749,1.1515;.3464,-1.5933,.2613;-2.0618,-.1735,-.1999;-3.2073,-.445,-.9521;-.9738,-.8618,-.8374;-2.1994,-.677,1.0922; 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 799.4285369304 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 1.920e-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 0.023 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:.313,2.0075,1.1442;.5635,1.2434,1.7878;1.0741,2.097,.4325;.1234,-.104,3.202;1.4837,.2834,-2.2807;2.0306,-.48,-1.9863;-1.7937,1.25,-.1051;-.531,1.7164,.652;.5929,.0613,-1.9857;-1.7801,1.683,-.9665;.9175,.0901,2.6906;1.0103,-.6723,2.0746;2.9316,-1.8163,-1.2877;3.7208,-1.3884,-.9415;2.3609,-1.9383,-.5062;2.1209,2.193,-.5701;2.0139,3.0336,-1.0297;1.9082,1.4923,-1.2473;1.0846,-1.884,.8205;.8187,-2.749,1.1515;.3464,-1.5933,.2613;-2.0618,-.1735,-.1999;-3.2073,-.445,-.9521;-.9738,-.8618,-.8374;-2.1994,-.677,1.0922; 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 1147.4416 GEPOL Surface-area 844.5993 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02652074 799.42853693 -1657.45505767 -2781.64146422 1124.18640655 -0.08210255 -1710.72649265 852.69997192 2.00624669 51.000113582669 51.000113582669 102.000227165338 -54.240958349725 -4.636626782503 -58.877585132228 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 -681.7122 -681.3680 -681.3151 -531.3986 -530.8456 -530.6237 -530.5123 -530.2198 -530.2129 -530.1758 -191.8506 -35.4257 -34.1623 -34.0652 -31.8762 -30.8734 -30.6070 -30.3578 -30.2109 -29.9359 -29.8180 -17.2982 -17.1294 -17.0319 -16.5836 -16.3057 -16.2552 -16.0055 -15.9217 -15.7176 -15.0620 -14.8873 -13.5574 -13.2766 -13.1407 -12.9114 -12.6991 -12.6015 -12.4013 -12.1944 -12.0747 -11.7929 -11.7824 -11.3710 -11.1018 -10.6276 -10.5163 -10.3800 -10.1429 -10.0811 -10.0272 2.8046 4.0081 4.2685 4.6707 5.0945 5.5876 6.6771 6.7503 7.4279 7.6171 7.8311 8.4061 8.5531 8.7893 9.3329 9.8820 10.3963 10.8021 12.8214 13.1567 13.9553 15.2005 21.3210 21.7984 22.4692 22.8535 23.1787 23.8479 24.2250 24.2991 24.8857 25.1696 25.8066 25.9356 26.2364 26.7102 26.7525 27.2963 27.7229 28.0902 28.1633 28.6325 29.5087 29.9585 30.3251 30.5710 31.3474 31.3931 31.7840 31.9126 32.1514 32.2534 32.5396 32.6139 32.7572 33.2377 33.3562 33.5510 33.9408 34.2791 34.9542 35.1224 35.2514 35.6137 35.9239 36.5360 36.9589 37.6967 37.8259 39.2742 40.2342 40.5146 41.6932 43.2159 44.8221 46.3165 46.5766 46.8095 46.8887 47.6870 47.7587 47.8629 47.9148 48.0364 48.1527 48.2378 48.2809 48.3554 48.4721 48.5135 48.8542 48.9167 49.0723 49.1869 49.3422 49.4981 49.6963 49.9595 50.8676 51.4334 51.8565 52.0011 53.0904 53.5075 53.6793 54.0728 54.6928 56.6700 62.5989 65.6194 67.1421 67.3851 67.5861 68.1204 68.4336 69.0388 69.2978 70.8076 72.9018 73.2365 73.6710 74.0465 74.5319 74.7753 75.8407 78.5911 79.2798 84.0097 87.5035 88.8520 89.2887 270.5712 687.8039 691.0880 691.6063 694.0825 695.4314 696.2218 698.5212 889.8698 891.1603 898.6342 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 -0.913152 0.505904 0.506381 0.474970 -0.922152 0.460266 -0.766720 0.521628 0.457122 0.481888 -0.896922 0.478997 -0.903390 0.462630 0.464294 -0.907474 0.474526 0.476447 -0.877997 0.481481 0.485798 0.701376 -0.404594 -0.433795 -0.407516 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 0.4941 0.4936 0.5250 8.9222 0.5397 8.7667 0.4784 0.5429 0.5181 8.8969 0.5210 8.9034 0.5374 0.5357 8.9075 0.5255 0.5236 8.8780 0.5185 0.5142 4.2986 9.4046 9.4338 9.4075 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 0.5059 0.5064 0.4750 -0.9222 0.4603 -0.7667 0.5216 0.4571 0.4819 -0.8969 0.4790 -0.9034 0.4626 0.4643 -0.9075 0.4745 0.4764 -0.8780 0.4815 0.4858 0.7014 -0.4046 -0.4338 -0.4075 1.6704 0.7709 0.7690 0.7605 1.6279 0.8152 1.8779 0.7541 0.7964 0.7477 1.6773 0.7924 1.6440 0.7704 0.8028 1.6602 0.7598 0.8007 1.7243 0.7536 0.7782 3.6579 0.9933 0.9784 0.9857 1.6704 0.7709 0.7690 0.7605 1.6279 0.8152 1.8779 0.7541 0.7964 0.7477 1.6773 0.7924 1.6440 0.7704 0.8028 1.6602 0.7598 0.8007 1.7243 0.7536 0.7782 3.6579 0.9933 0.9784 0.9857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5390 0.5151 0.5455 0.2324 0.2521 0.7583 0.6592 0.7399 0.1868 0.1577 0.2013 0.7390 0.8974 0.6499 0.1413 0.7720 0.6867 0.1153 0.7596 0.6121 0.7536 0.6725 0.9625 0.7897 0.9461 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 5 12 6 7 6 9 6 21 10 11 11 18 12 13 12 14 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009892291 -857.950339688717 21.75817 -19.21829 2.53988 4.41223 -3.74947 0.66276 2.04268 -1.05875 0.98392 2.80327 7.12535 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:.313,2.0075,1.1442;.5635,1.2434,1.7878;1.0741,2.097,.4325;.1234,-.104,3.202;1.4837,.2834,-2.2807;2.0306,-.48,-1.9863;-1.7937,1.25,-.1051;-.531,1.7164,.652;.5929,.0613,-1.9857;-1.7801,1.683,-.9665;.9175,.0901,2.6906;1.0103,-.6723,2.0746;2.9316,-1.8163,-1.2877;3.7208,-1.3884,-.9415;2.3609,-1.9383,-.5062;2.1209,2.193,-.5701;2.0139,3.0336,-1.0297;1.9082,1.4923,-1.2473;1.0846,-1.884,.8205;.8187,-2.749,1.1515;.3464,-1.5933,.2613;-2.0618,-.1735,-.1999;-3.2073,-.445,-.9521;-.9738,-.8618,-.8374;-2.1994,-.677,1.0922; 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 799.4285369304 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 1.920e-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 0.013 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:.313,2.0075,1.1442;.5635,1.2434,1.7878;1.0741,2.097,.4325;.1234,-.104,3.202;1.4837,.2834,-2.2807;2.0306,-.48,-1.9863;-1.7937,1.25,-.1051;-.531,1.7164,.652;.5929,.0613,-1.9857;-1.7801,1.683,-.9665;.9175,.0901,2.6906;1.0103,-.6723,2.0746;2.9316,-1.8163,-1.2877;3.7208,-1.3884,-.9415;2.3609,-1.9383,-.5062;2.1209,2.193,-.5701;2.0139,3.0336,-1.0297;1.9082,1.4923,-1.2473;1.0846,-1.884,.8205;.8187,-2.749,1.1515;.3464,-1.5933,.2613;-2.0618,-.1735,-.1999;-3.2073,-.445,-.9521;-.9738,-.8618,-.8374;-2.1994,-.677,1.0922; 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 1147.4416 GEPOL Surface-area 844.5993 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02657871 799.42853693 -1657.45511564 -2781.64167285 1124.18655721 -0.08210662 -1710.72726806 852.70068935 2.00624591 51.000113616615 51.000113616615 102.000227233230 -54.240873368299 -4.636622354424 -58.877495722723 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 -681.7060 -681.3664 -681.3206 -531.3981 -530.8482 -530.6212 -530.5279 -530.2194 -530.2167 -530.1719 -191.8503 -35.4251 -34.1611 -34.0658 -31.8760 -30.8741 -30.6094 -30.3578 -30.2130 -29.9354 -29.8187 -17.2978 -17.1298 -17.0313 -16.5841 -16.3058 -16.2585 -16.0055 -15.9224 -15.7174 -15.0617 -14.8870 -13.5583 -13.2768 -13.1409 -12.9114 -12.6994 -12.6015 -12.4017 -12.1956 -12.0753 -11.7929 -11.7819 -11.3709 -11.1017 -10.6285 -10.5176 -10.3823 -10.1433 -10.0810 -10.0274 2.8045 4.0080 4.2684 4.6704 5.0941 5.5874 6.6771 6.7502 7.4277 7.6171 7.8308 8.4058 8.5530 8.7887 9.3317 9.8821 10.3955 10.8028 12.8217 13.1568 13.9552 15.2009 21.3208 21.7985 22.4686 22.8530 23.1784 23.8475 24.2245 24.2991 24.8856 25.1698 25.8049 25.9356 26.2366 26.7099 26.7517 27.2957 27.7225 28.0898 28.1632 28.6322 29.5081 29.9586 30.3244 30.5709 31.3471 31.3932 31.7842 31.9123 32.1514 32.2524 32.5385 32.6138 32.7566 33.2358 33.3563 33.5506 33.9406 34.2784 34.9542 35.1225 35.2516 35.6136 35.9240 36.5362 36.9590 37.6969 37.8262 39.2741 40.2337 40.5144 41.6934 43.2160 44.8224 46.3169 46.5767 46.8097 46.8888 47.6863 47.7586 47.8620 47.9131 48.0359 48.1509 48.2370 48.2809 48.3549 48.4713 48.5127 48.8535 48.9161 49.0722 49.1873 49.3423 49.4966 49.6960 49.9596 50.8668 51.4332 51.8565 52.0013 53.0890 53.5072 53.6793 54.0719 54.6925 56.6702 62.5993 65.6199 67.1422 67.3847 67.5865 68.1198 68.4331 69.0387 69.2954 70.8080 72.9018 73.2360 73.6702 74.0461 74.5319 74.7757 75.8382 78.5916 79.2790 84.0101 87.5039 88.8521 89.2894 270.5716 687.8019 691.0884 691.6012 694.0807 695.4303 696.2195 698.5203 889.8733 891.1580 898.6351 -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 -0.913137 0.505897 0.506390 0.474975 -0.922144 0.460275 -0.766652 0.521587 0.457119 0.481846 -0.896907 0.478973 -0.903364 0.462683 0.464306 -0.907610 0.474572 0.476496 -0.877921 0.481503 0.485738 0.701330 -0.404922 -0.433554 -0.407477 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 8.9131 0.4941 0.4936 0.5250 8.9221 0.5397 8.7667 0.4784 0.5429 0.5182 8.8969 0.5210 8.9034 0.5373 0.5357 8.9076 0.5254 0.5235 8.8779 0.5185 0.5143 4.2987 9.4049 9.4336 9.4075 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 -0.9131 0.5059 0.5064 0.4750 -0.9221 0.4603 -0.7667 0.5216 0.4571 0.4818 -0.8969 0.4790 -0.9034 0.4627 0.4643 -0.9076 0.4746 0.4765 -0.8779 0.4815 0.4857 0.7013 -0.4049 -0.4336 -0.4075 1.6704 0.7709 0.7690 0.7605 1.6279 0.8153 1.8779 0.7541 0.7964 0.7478 1.6773 0.7925 1.6441 0.7704 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