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:.4454,1.883,1.1203;1.3412,1.3614,1.191;.4857,2.517,.3001;2.7427,.239,.3939;.8862,-3.5844,.6708;.108,-3.191,.2558;-1.2117,-.0066,.7067;-.2669,1.1743,.9476;.5337,-4.2844,1.2293;-2.115,.1689,.9884;2.5354,.4991,1.3015;2.1639,-.3233,1.7264;1.3726,-1.589,2.4793;.4818,-1.228,2.5691;1.265,-2.3151,1.8229;.557,3.3943,-.883;.1265,2.9011,-1.6265;-.0008,4.1658,-.7273;-.5744,1.9949,-2.8839;-1.1688,1.3622,-2.4552;.1499,1.4434,-3.2061;-1.1328,-.7341,-.5455;.1714,-.6583,-1.0233;-1.4743,-2.0979,-.3746;-2.0199,-.1903,-1.515; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 793.3544972544 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.064e-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 0.010 sec Total time needed 0.022 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:.4454,1.883,1.1203;1.3412,1.3614,1.191;.4857,2.517,.3001;2.7427,.239,.3939;.8862,-3.5844,.6708;.108,-3.191,.2558;-1.2117,-.0066,.7067;-.2669,1.1743,.9476;.5337,-4.2844,1.2293;-2.115,.1689,.9884;2.5354,.4991,1.3015;2.1639,-.3233,1.7264;1.3726,-1.589,2.4793;.4818,-1.228,2.5691;1.265,-2.3151,1.8229;.557,3.3943,-.883;.1265,2.9011,-1.6265;-.0008,4.1658,-.7273;-.5744,1.9949,-2.8839;-1.1688,1.3622,-2.4552;.1499,1.4434,-3.2061;-1.1328,-.7341,-.5455;.1714,-.6583,-1.0233;-1.4743,-2.0979,-.3746;-2.0199,-.1903,-1.515; 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 1766 GEPOL Volume 1158.9594 GEPOL Surface-area 866.8630 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02008553 793.35449725 -1651.37458279 -2770.26217648 1118.88759369 -0.07032903 -1710.70017111 852.68008557 2.00626261 50.999966285916 50.999966285916 101.999932571832 -54.237602391663 -4.633765235866 -58.871367627529 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 -681.5120 -681.4906 -681.3978 -531.3723 -530.5685 -530.5600 -530.5256 -530.4325 -530.2540 -530.2223 -191.8672 -35.4137 -34.1227 -34.0866 -31.8609 -30.6914 -30.5738 -30.3804 -30.2146 -29.9921 -29.8616 -17.2985 -17.2043 -17.0005 -16.3262 -16.2362 -16.2240 -16.1098 -15.8602 -15.7342 -15.0679 -14.8943 -13.6360 -13.1584 -12.9788 -12.8905 -12.6618 -12.5186 -12.4149 -12.2881 -12.1263 -11.8187 -11.7579 -11.3767 -11.0983 -10.5933 -10.3655 -10.3489 -10.2302 -10.1263 -10.0584 2.9788 3.6711 4.3836 4.5468 4.8725 5.4053 6.2886 6.4065 7.0023 7.5811 7.9976 8.0767 8.8631 9.2184 9.6699 9.8607 10.4764 10.7685 12.7529 13.4140 13.7407 15.2685 21.1187 21.6630 22.4766 22.9499 23.3940 23.8260 24.0554 24.2886 25.0380 25.3508 25.5763 26.0723 26.0966 26.3859 26.8763 27.1503 27.5184 27.9116 28.2805 28.5468 28.7315 29.4258 30.0434 30.5469 31.2064 31.3722 31.6190 31.8834 32.0016 32.2440 32.4035 32.7144 32.8805 33.0407 33.1655 33.3055 33.6587 34.1599 34.6806 34.9105 35.4493 35.4968 36.1727 36.5730 36.9937 37.4234 37.5564 38.6548 40.1005 40.4667 41.0444 42.5163 44.9498 46.0268 46.4047 46.9288 46.9754 47.6051 47.7054 47.9343 47.9730 48.0668 48.1215 48.2772 48.3670 48.4629 48.5672 48.7196 48.9069 49.0244 49.0689 49.1510 49.2890 49.5943 50.0157 50.1398 50.2481 51.4215 51.8248 52.2394 52.8200 53.0700 53.8251 54.2953 54.8867 56.8014 62.7795 65.8196 66.2994 66.4986 66.6292 67.9436 68.2330 68.7463 68.8952 71.0742 73.0106 73.1700 73.5110 74.1352 74.6111 74.7514 75.3494 78.7256 79.1847 84.1384 87.2626 88.9376 89.1788 270.5087 687.9753 689.1966 692.1851 693.0328 695.5408 696.0811 698.6016 890.6056 890.8186 898.7699 -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 -0.912705 0.503347 0.507950 0.472470 -0.891060 0.470898 -0.765939 0.522165 0.468938 0.484654 -0.904330 0.476527 -0.909530 0.458602 0.464628 -0.903780 0.477708 0.475894 -0.886617 0.476614 0.470342 0.696512 -0.410170 -0.418422 -0.424697 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9127 0.4967 0.4920 0.5275 8.8911 0.5291 8.7659 0.4778 0.5311 0.5153 8.9043 0.5235 8.9095 0.5414 0.5354 8.9038 0.5223 0.5241 8.8866 0.5234 0.5297 4.3035 9.4102 9.4184 9.4247 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9127 0.5033 0.5080 0.4725 -0.8911 0.4709 -0.7659 0.5222 0.4689 0.4847 -0.9043 0.4765 -0.9095 0.4586 0.4646 -0.9038 0.4777 0.4759 -0.8866 0.4766 0.4703 0.6965 -0.4102 -0.4184 -0.4247 1.6718 0.7723 0.7688 0.7634 1.6581 0.7880 1.8805 0.7515 0.7653 0.7461 1.6660 0.7986 1.6422 0.7804 0.8095 1.6659 0.7969 0.7586 1.6730 0.7840 0.7642 3.6721 0.9832 0.9857 0.9804 1.6718 0.7723 0.7688 0.7634 1.6581 0.7880 1.8805 0.7515 0.7653 0.7461 1.6660 0.7986 1.6422 0.7804 0.8095 1.6659 0.7969 0.7586 1.6730 0.7840 0.7642 3.6721 0.9832 0.9857 0.9804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5262 0.5248 0.5499 0.2457 0.2416 0.7593 0.7113 0.7665 0.1506 0.1953 0.7371 0.8963 0.6225 0.1753 0.7646 0.6600 0.6322 0.7585 0.1636 0.7065 0.7634 0.9333 0.8807 0.8703 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009538659 -857.947076908617 9.74552 -10.32711 -0.58159 7.99029 -6.74555 1.24474 7.22834 -6.62740 0.60094 1.49958 3.81163 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:.4468,1.8831,1.1194;1.3424,1.3608,1.1869;.4854,2.5147,.2976;2.7452,.2253,.3986;.8842,-3.5844,.6739;.106,-3.1983,.2523;-1.2123,-.0057,.7054;-.2674,1.1757,.9494;.5305,-4.285,1.2312;-2.1159,.1642,.9919;2.5362,.496,1.3005;2.1681,-.3204,1.735;1.3774,-1.588,2.4769;.4904,-1.2279,2.5862;1.2565,-2.3133,1.8242;.5542,3.3943,-.8829;.1284,2.9047,-1.6303;-.0072,4.1616,-.7258;-.5761,1.9985,-2.8842;-1.168,1.3612,-2.4621;.148,1.4538,-3.2125;-1.1329,-.7312,-.5487;.1708,-.646,-1.029;-1.4654,-2.0962,-.3759;-2.023,-.1953,-1.5155; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 793.4258051316 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.072e-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:.4468,1.8831,1.1194;1.3424,1.3608,1.1869;.4854,2.5147,.2976;2.7452,.2253,.3986;.8842,-3.5844,.6739;.106,-3.1983,.2523;-1.2123,-.0057,.7054;-.2674,1.1757,.9494;.5305,-4.285,1.2312;-2.1159,.1642,.9919;2.5362,.496,1.3005;2.1681,-.3204,1.735;1.3774,-1.588,2.4769;.4904,-1.2279,2.5862;1.2565,-2.3133,1.8242;.5542,3.3943,-.8829;.1284,2.9047,-1.6303;-.0072,4.1616,-.7258;-.5761,1.9985,-2.8842;-1.168,1.3612,-2.4621;.148,1.4538,-3.2125;-1.1329,-.7312,-.5487;.1708,-.646,-1.029;-1.4654,-2.0962,-.3759;-2.023,-.1953,-1.5155; 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 1761 GEPOL Volume 1158.2892 GEPOL Surface-area 866.2617 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02009170 793.42580513 -1651.44589684 -2770.44091862 1118.99502178 -0.07005594 -1710.72141451 852.70132281 2.00623755 50.999959353571 50.999959353571 101.999918707141 -54.240822524156 -4.634058124848 -58.874880649004 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 -681.5106 -681.4862 -681.3890 -531.3735 -530.5599 -530.5425 -530.5051 -530.4367 -530.2481 -530.2044 -191.8570 -35.4171 -34.1185 -34.0923 -31.8636 -30.7056 -30.5853 -30.3884 -30.2259 -29.9856 -29.8682 -17.2963 -17.2018 -17.0037 -16.3362 -16.2486 -16.2341 -16.1138 -15.8779 -15.7370 -15.0709 -14.8931 -13.6438 -13.1601 -12.9917 -12.8906 -12.6599 -12.5148 -12.4190 -12.2830 -12.1220 -11.8178 -11.7522 -11.3740 -11.0924 -10.5960 -10.3689 -10.3472 -10.2313 -10.1217 -10.0527 2.9933 3.6810 4.3937 4.5527 4.8858 5.4094 6.2927 6.4127 7.0031 7.5856 8.0227 8.1034 8.8720 9.2452 9.6818 9.8696 10.4922 10.7436 12.7487 13.4334 13.7378 15.2703 21.1132 21.6714 22.4822 22.9634 23.4024 23.8262 24.0586 24.2867 25.0213 25.3567 25.5699 26.0876 26.1001 26.3990 26.9004 27.1674 27.5421 27.9040 28.2717 28.5398 28.7422 29.4409 30.0555 30.5543 31.2065 31.3666 31.6194 31.8867 32.0007 32.2456 32.3993 32.7172 32.8792 33.0576 33.1730 33.3156 33.6635 34.1762 34.6915 34.9093 35.4295 35.5047 36.1681 36.5847 36.9748 37.4282 37.5596 38.6623 40.1078 40.4918 41.0146 42.5027 44.9515 46.0697 46.4159 46.9249 46.9761 47.6062 47.7099 47.9276 47.9655 48.0506 48.1167 48.2720 48.3611 48.4620 48.5642 48.7197 48.9158 49.0217 49.1011 49.1561 49.3008 49.6026 50.0161 50.1327 50.2550 51.4041 51.8351 52.2582 52.8238 53.0652 53.8185 54.2928 54.9122 56.8181 62.7764 65.8291 66.3155 66.5445 66.6757 67.9407 68.3421 68.7911 68.9341 71.0880 73.0526 73.1610 73.5238 74.1650 74.7438 74.8487 75.4798 78.7395 79.1688 84.1210 87.3023 88.9779 89.2030 270.5509 687.9852 689.2021 692.1986 693.0656 695.5562 696.0960 698.5951 890.6323 890.8365 898.7817 -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 -0.912473 0.503443 0.508028 0.472202 -0.890984 0.470792 -0.766571 0.522023 0.468878 0.484471 -0.904499 0.476850 -0.909671 0.458714 0.464780 -0.903654 0.477853 0.475815 -0.886180 0.476545 0.470346 0.695118 -0.411278 -0.417839 -0.422709 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 8.9125 0.4966 0.4920 0.5278 8.8910 0.5292 8.7666 0.4780 0.5311 0.5155 8.9045 0.5231 8.9097 0.5413 0.5352 8.9037 0.5221 0.5242 8.8862 0.5235 0.5297 4.3049 9.4113 9.4178 9.4227 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 -0.9125 0.5034 0.5080 0.4722 -0.8910 0.4708 -0.7666 0.5220 0.4689 0.4845 -0.9045 0.4769 -0.9097 0.4587 0.4648 -0.9037 0.4779 0.4758 -0.8862 0.4765 0.4703 0.6951 -0.4113 -0.4178 -0.4227 1.6723 0.7722 0.7686 0.7636 1.6582 0.7881 1.8795 0.7518 0.7653 0.7463 1.6658 0.7984 1.6418 0.7799 0.8096 1.6661 0.7969 0.7586 1.6734 0.7839 0.7641 3.6741 0.9815 0.9864 0.9828 1.6723 0.7722 0.7686 0.7636 1.6582 0.7881 1.8795 0.7518 0.7653 0.7463 1.6658 0.7984 1.6418 0.7799 0.8096 1.6661 0.7969 0.7586 1.6734 0.7839 0.7641 3.6741 0.9815 0.9864 0.9828 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5266 0.5247 0.5501 0.2451 0.2415 0.7596 0.7114 0.7666 0.1508 0.1953 0.7372 0.8960 0.6226 0.1752 0.7649 0.6598 0.6324 0.7586 0.1634 0.7074 0.7634 0.9318 0.8812 0.8740 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009528729 -857.947159872489 9.73231 -10.32613 -0.59382 7.95485 -6.72664 1.22822 7.26065 -6.64754 0.61311 1.49568 3.80170 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:.4498,1.8822,1.1178;1.3445,1.3587,1.1853;.4901,2.513,.2953;2.7525,.2159,.4046;.8806,-3.5857,.6801;.1042,-3.2041,.2505;-1.2111,-.0057,.704;-.2658,1.1765,.9466;.5222,-4.286,1.2351;-2.1144,.157,.997;2.5377,.4907,1.3026;2.1667,-.3229,1.7366;1.3837,-1.5899,2.4816;.501,-1.2282,2.6113;1.2498,-2.3117,1.8285;.5486,3.3931,-.8848;.1193,2.9045,-1.6301;-.0158,4.1566,-.7224;-.5791,2.0053,-2.8916;-1.1678,1.3635,-2.4739;.1465,1.4677,-3.2251;-1.1321,-.7269,-.5536;.1715,-.6295,-1.0369;-1.4533,-2.0941,-.3812;-2.0267,-.1977,-1.5148; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 793.2089570348 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.078e-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 0.010 sec Total time needed 0.022 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:.4498,1.8822,1.1178;1.3445,1.3587,1.1853;.4901,2.513,.2953;2.7525,.2159,.4046;.8806,-3.5857,.6801;.1042,-3.2041,.2505;-1.2111,-.0057,.704;-.2658,1.1765,.9466;.5222,-4.286,1.2351;-2.1144,.157,.997;2.5377,.4907,1.3026;2.1667,-.3229,1.7366;1.3837,-1.5899,2.4816;.501,-1.2282,2.6113;1.2498,-2.3117,1.8285;.5486,3.3931,-.8848;.1193,2.9045,-1.6301;-.0158,4.1566,-.7224;-.5791,2.0053,-2.8916;-1.1678,1.3635,-2.4739;.1465,1.4677,-3.2251;-1.1321,-.7269,-.5536;.1715,-.6295,-1.0369;-1.4533,-2.0941,-.3812;-2.0267,-.1977,-1.5148; 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 1763 GEPOL Volume 1157.8121 GEPOL Surface-area 865.7589 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02002832 793.20895703 -1651.22898535 -2770.04118618 1118.81220083 -0.07005626 -1710.73674972 852.71672140 2.00621931 50.999952344114 50.999952344114 101.999904688227 -54.242777053607 -4.634183657865 -58.876960711472 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 -681.5181 -681.4850 -681.3760 -531.3773 -530.5610 -530.5448 -530.4969 -530.4361 -530.2394 -530.2052 -191.8499 -35.4203 -34.1196 -34.0948 -31.8667 -30.7172 -30.5917 -30.3917 -30.2353 -29.9779 -29.8693 -17.2922 -17.1992 -17.0086 -16.3389 -16.2564 -16.2377 -16.1162 -15.8947 -15.7385 -15.0748 -14.8907 -13.6493 -13.1600 -12.9973 -12.8911 -12.6573 -12.5108 -12.4238 -12.2825 -12.1215 -11.8206 -11.7465 -11.3731 -11.0860 -10.5968 -10.3710 -10.3519 -10.2318 -10.1175 -10.0532 3.0027 3.6817 4.3966 4.5588 4.8909 5.4018 6.2887 6.4147 6.9961 7.5813 8.0282 8.1294 8.8809 9.2613 9.6835 9.8723 10.4973 10.7279 12.7314 13.4508 13.7338 15.2697 21.0997 21.6902 22.4866 22.9752 23.4152 23.8272 24.0747 24.2790 25.0137 25.3624 25.5718 26.0888 26.1000 26.4008 26.9098 27.1812 27.5523 27.8832 28.2676 28.5448 28.7409 29.4336 30.0632 30.5571 31.2054 31.3681 31.6100 31.8858 31.9978 32.2475 32.3834 32.7022 32.8665 33.0741 33.1821 33.3290 33.6651 34.1774 34.6789 34.9072 35.4042 35.4942 36.1618 36.5939 36.9526 37.4208 37.5602 38.6602 40.1113 40.5257 40.9762 42.5188 44.9532 46.0922 46.4148 46.9210 46.9765 47.6092 47.7103 47.9238 47.9634 48.0415 48.1051 48.2718 48.3575 48.4640 48.5615 48.7161 48.9159 49.0170 49.1210 49.1548 49.3084 49.6039 50.0140 50.1275 50.2527 51.3875 51.8487 52.2638 52.8162 53.0464 53.8213 54.2917 54.9407 56.8269 62.7522 65.8454 66.2952 66.5549 66.7286 67.9364 68.4297 68.8295 68.9734 71.1029 73.0362 73.1444 73.5213 74.1852 74.7839 74.9024 75.5662 78.7424 79.1263 84.0833 87.3480 88.9919 89.2315 270.5800 687.9777 689.1818 692.2099 693.0686 695.5736 696.1307 698.5874 890.6426 890.8554 898.7924 -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 -0.912332 0.503505 0.508183 0.472037 -0.890998 0.470680 -0.767414 0.521988 0.468762 0.484191 -0.904946 0.477028 -0.909817 0.459000 0.465026 -0.903631 0.477938 0.475793 -0.885690 0.476493 0.470537 0.694231 -0.413036 -0.417333 -0.420195 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9123 0.4965 0.4918 0.5280 8.8910 0.5293 8.7674 0.4780 0.5312 0.5158 8.9049 0.5230 8.9098 0.5410 0.5350 8.9036 0.5221 0.5242 8.8857 0.5235 0.5295 4.3058 9.4130 9.4173 9.4202 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9123 0.5035 0.5082 0.4720 -0.8910 0.4707 -0.7674 0.5220 0.4688 0.4842 -0.9049 0.4770 -0.9098 0.4590 0.4650 -0.9036 0.4779 0.4758 -0.8857 0.4765 0.4705 0.6942 -0.4130 -0.4173 -0.4202 1.6727 0.7723 0.7684 0.7638 1.6582 0.7882 1.8782 0.7519 0.7654 0.7466 1.6650 0.7983 1.6415 0.7793 0.8094 1.6661 0.7968 0.7586 1.6740 0.7836 0.7640 3.6755 0.9790 0.9871 0.9859 1.6727 0.7723 0.7684 0.7638 1.6582 0.7882 1.8782 0.7519 0.7654 0.7466 1.6650 0.7983 1.6415 0.7793 0.8094 1.6661 0.7968 0.7586 1.6740 0.7836 0.7640 3.6755 0.9790 0.9871 0.9859 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5272 0.5246 0.5502 0.2446 0.2415 0.7599 0.7114 0.7668 0.1508 0.1954 0.7374 0.8954 0.6224 0.1753 0.7653 0.6595 0.6324 0.7586 0.1634 0.7086 0.7633 0.9293 0.8814 0.8788 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009513604 -857.947200024157 9.70595 -10.31940 -0.61346 7.90706 -6.68944 1.21762 7.30455 -6.68284 0.62171 1.49848 3.80884 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:.4528,1.8799,1.116;1.347,1.3563,1.1799;.4873,2.5084,.2912;2.758,.2043,.4087;.8757,-3.5867,.6863;.1025,-3.2045,.2514;-1.2082,-.0075,.7031;-.2644,1.1745,.9504;.5117,-4.2853,1.24;-2.1108,.1487,1.0015;2.5401,.4864,1.3038;2.1698,-.3249,1.7434;1.3896,-1.5931,2.4885;.5098,-1.2306,2.636;1.2456,-2.3123,1.8348;.5426,3.3927,-.8853;.1179,2.9072,-1.6356;-.0273,4.1514,-.7189;-.5844,2.0142,-2.9002;-1.1697,1.3679,-2.4853;.1425,1.4825,-3.2408;-1.1296,-.7228,-.5587;.1743,-.6159,-1.0437;-1.442,-2.0924,-.3899;-2.0282,-.1963,-1.5141; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 792.8730894520 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.086e-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 0.010 sec Total time needed 0.022 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:.4528,1.8799,1.116;1.347,1.3563,1.1799;.4873,2.5084,.2912;2.758,.2043,.4087;.8757,-3.5867,.6863;.1025,-3.2045,.2514;-1.2082,-.0075,.7031;-.2644,1.1745,.9504;.5117,-4.2853,1.24;-2.1108,.1487,1.0015;2.5401,.4864,1.3038;2.1698,-.3249,1.7434;1.3896,-1.5931,2.4885;.5098,-1.2306,2.636;1.2456,-2.3123,1.8348;.5426,3.3927,-.8853;.1179,2.9072,-1.6356;-.0273,4.1514,-.7189;-.5844,2.0142,-2.9002;-1.1697,1.3679,-2.4853;.1425,1.4825,-3.2408;-1.1296,-.7228,-.5587;.1743,-.6159,-1.0437;-1.442,-2.0924,-.3899;-2.0282,-.1963,-1.5141; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1767 GEPOL Volume 1157.8834 GEPOL Surface-area 865.7755 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01995294 792.87308945 -1650.89304240 -2769.40935107 1118.51630868 -0.07003018 -1710.73707858 852.71712564 2.00621874 50.999942848455 50.999942848455 101.999885696910 -54.242764556479 -4.634126045623 -58.876890602101 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 -681.5280 -681.4864 -681.3658 -531.3775 -530.5675 -530.5518 -530.4989 -530.4335 -530.2312 -530.2083 -191.8498 -35.4224 -34.1280 -34.0896 -31.8672 -30.7175 -30.5885 -30.3882 -30.2369 -29.9708 -29.8648 -17.2893 -17.1990 -17.0129 -16.3383 -16.2522 -16.2380 -16.1163 -15.9023 -15.7382 -15.0775 -14.8887 -13.6523 -13.1581 -12.9992 -12.8906 -12.6543 -12.5062 -12.4263 -12.2795 -12.1175 -11.8227 -11.7419 -11.3735 -11.0812 -10.6001 -10.3736 -10.3524 -10.2304 -10.1142 -10.0503 3.0071 3.6760 4.3958 4.5628 4.8880 5.3894 6.2834 6.4178 6.9893 7.5725 8.0204 8.1344 8.8698 9.2629 9.6829 9.8716 10.5006 10.7050 12.7150 13.4584 13.7219 15.2575 21.0864 21.7071 22.4965 22.9898 23.4268 23.8323 24.0827 24.2701 24.9970 25.3644 25.5625 26.0807 26.1006 26.3971 26.9162 27.1808 27.5567 27.8725 28.2563 28.5334 28.7376 29.4218 30.0665 30.5636 31.2120 31.3669 31.5992 31.8753 31.9805 32.2485 32.3662 32.6998 32.8470 33.0788 33.1911 33.3279 33.6644 34.1910 34.6673 34.9038 35.3760 35.4807 36.1483 36.5971 36.9237 37.4003 37.5611 38.6565 40.1114 40.5449 40.9576 42.5283 44.9507 46.0883 46.4126 46.9134 46.9814 47.6179 47.7111 47.9203 47.9689 48.0393 48.1048 48.2752 48.3565 48.4657 48.5567 48.7138 48.9201 49.0107 49.1228 49.1648 49.3095 49.6057 50.0168 50.1251 50.2483 51.3785 51.8591 52.2710 52.8010 53.0210 53.8038 54.2841 54.9518 56.8275 62.7213 65.8570 66.2679 66.5428 66.7812 67.9253 68.4571 68.8070 68.9559 71.0963 73.0175 73.1316 73.5155 74.2000 74.7808 74.8959 75.5810 78.7454 79.1098 84.0502 87.3731 88.9823 89.2520 270.5907 687.9639 689.1592 692.2085 693.0636 695.5595 696.1283 698.5839 890.6363 890.8607 898.7854 -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 -0.912109 0.503541 0.508298 0.471970 -0.891190 0.470681 -0.767975 0.521840 0.468659 0.483972 -0.905336 0.477093 -0.909953 0.459224 0.465141 -0.903546 0.478006 0.475862 -0.885425 0.476387 0.470744 0.694084 -0.414415 -0.417137 -0.418417 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 8.9121 0.4965 0.4917 0.5280 8.8912 0.5293 8.7680 0.4782 0.5313 0.5160 8.9053 0.5229 8.9100 0.5408 0.5349 8.9035 0.5220 0.5241 8.8854 0.5236 0.5293 4.3059 9.4144 9.4171 9.4184 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 -0.9121 0.5035 0.5083 0.4720 -0.8912 0.4707 -0.7680 0.5218 0.4687 0.4840 -0.9053 0.4771 -0.9100 0.4592 0.4651 -0.9035 0.4780 0.4759 -0.8854 0.4764 0.4707 0.6941 -0.4144 -0.4171 -0.4184 1.6729 0.7723 0.7682 0.7638 1.6579 0.7884 1.8773 0.7521 0.7654 0.7468 1.6644 0.7982 1.6411 0.7788 0.8093 1.6663 0.7967 0.7585 1.6742 0.7834 0.7638 3.6757 0.9770 0.9874 0.9880 1.6729 0.7723 0.7682 0.7638 1.6579 0.7884 1.8773 0.7521 0.7654 0.7468 1.6644 0.7982 1.6411 0.7788 0.8093 1.6663 0.7967 0.7585 1.6742 0.7834 0.7638 3.6757 0.9770 0.9874 0.9880 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5277 0.5243 0.5503 0.2439 0.2416 0.7599 0.7111 0.7669 0.1508 0.1956 0.7375 0.8950 0.6224 0.1752 0.7656 0.6593 0.6325 0.7586 0.1633 0.7095 0.7631 0.9275 0.8810 0.8822 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009497288 -857.947215561353 9.66884 -10.30227 -0.63343 7.85873 -6.65305 1.20567 7.35225 -6.72183 0.63042 1.50077 3.81465 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:.4528,1.8799,1.116;1.347,1.3563,1.1799;.4873,2.5084,.2912;2.758,.2043,.4087;.8757,-3.5867,.6863;.1025,-3.2045,.2514;-1.2082,-.0075,.7031;-.2644,1.1745,.9504;.5117,-4.2853,1.24;-2.1108,.1487,1.0015;2.5401,.4864,1.3038;2.1698,-.3249,1.7434;1.3896,-1.5931,2.4885;.5098,-1.2306,2.636;1.2456,-2.3123,1.8348;.5426,3.3927,-.8853;.1179,2.9072,-1.6356;-.0273,4.1514,-.7189;-.5844,2.0142,-2.9002;-1.1697,1.3679,-2.4853;.1425,1.4825,-3.2408;-1.1296,-.7228,-.5587;.1743,-.6159,-1.0437;-1.442,-2.0924,-.3899;-2.0282,-.1963,-1.5141; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 792.8730894520 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.086e-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 0.022 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:.4528,1.8799,1.116;1.347,1.3563,1.1799;.4873,2.5084,.2912;2.758,.2043,.4087;.8757,-3.5867,.6863;.1025,-3.2045,.2514;-1.2082,-.0075,.7031;-.2644,1.1745,.9504;.5117,-4.2853,1.24;-2.1108,.1487,1.0015;2.5401,.4864,1.3038;2.1698,-.3249,1.7434;1.3896,-1.5931,2.4885;.5098,-1.2306,2.636;1.2456,-2.3123,1.8348;.5426,3.3927,-.8853;.1179,2.9072,-1.6356;-.0273,4.1514,-.7189;-.5844,2.0142,-2.9002;-1.1697,1.3679,-2.4853;.1425,1.4825,-3.2408;-1.1296,-.7228,-.5587;.1743,-.6159,-1.0437;-1.442,-2.0924,-.3899;-2.0282,-.1963,-1.5141; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1767 GEPOL Volume 1157.8834 GEPOL Surface-area 865.7755 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.01995708 792.87308945 -1650.89304653 -2769.40911181 1118.51606528 -0.07003116 -1710.73736458 852.71740750 2.00621841 50.999942847523 50.999942847523 101.999885695045 -54.242771633674 -4.634126199227 -58.876897832901 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 -681.5352 -681.4892 -681.3589 -531.3799 -530.5690 -530.5529 -530.5011 -530.4326 -530.2223 -530.2086 -191.8490 -35.4227 -34.1295 -34.0888 -31.8679 -30.7180 -30.5887 -30.3884 -30.2372 -29.9691 -29.8638 -17.2894 -17.1983 -17.0129 -16.3386 -16.2526 -16.2381 -16.1163 -15.9023 -15.7379 -15.0781 -14.8880 -13.6523 -13.1588 -12.9996 -12.8910 -12.6539 -12.5060 -12.4270 -12.2801 -12.1175 -11.8230 -11.7406 -11.3738 -11.0802 -10.6006 -10.3740 -10.3530 -10.2301 -10.1127 -10.0498 3.0072 3.6759 4.3957 4.5633 4.8879 5.3895 6.2834 6.4178 6.9893 7.5727 8.0204 8.1345 8.8697 9.2630 9.6830 9.8718 10.5003 10.7054 12.7162 13.4587 13.7221 15.2582 21.0862 21.7071 22.4963 22.9898 23.4268 23.8324 24.0826 24.2704 24.9968 25.3643 25.5621 26.0811 26.1004 26.3970 26.9163 27.1806 27.5566 27.8726 28.2567 28.5333 28.7375 29.4217 30.0669 30.5642 31.2121 31.3667 31.5988 31.8755 31.9804 32.2485 32.3660 32.6996 32.8472 33.0787 33.1911 33.3277 33.6641 34.1909 34.6667 34.9040 35.3762 35.4806 36.1489 36.5971 36.9243 37.4004 37.5608 38.6562 40.1114 40.5458 40.9579 42.5277 44.9510 46.0882 46.4127 46.9130 46.9811 47.6178 47.7110 47.9199 47.9690 48.0390 48.1045 48.2749 48.3562 48.4657 48.5568 48.7138 48.9202 49.0112 49.1226 49.1650 49.3101 49.6064 50.0168 50.1250 50.2483 51.3795 51.8600 52.2710 52.8007 53.0209 53.8039 54.2838 54.9515 56.8286 62.7228 65.8578 66.2679 66.5432 66.7815 67.9260 68.4570 68.8067 68.9555 71.0971 73.0175 73.1318 73.5156 74.2010 74.7808 74.8956 75.5807 78.7452 79.1094 84.0518 87.3731 88.9831 89.2516 270.5915 687.9635 689.1585 692.2090 693.0654 695.5598 696.1301 698.5825 890.6369 890.8574 898.7854 -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 -0.912147 0.503552 0.508309 0.471977 -0.891178 0.470684 -0.767839 0.521837 0.468647 0.483923 -0.905363 0.477105 -0.909956 0.459231 0.465134 -0.903560 0.478015 0.475867 -0.885434 0.476392 0.470756 0.694073 -0.414366 -0.417171 -0.418487 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 8.9121 0.4964 0.4917 0.5280 8.8912 0.5293 8.7678 0.4782 0.5314 0.5161 8.9054 0.5229 8.9100 0.5408 0.5349 8.9036 0.5220 0.5241 8.8854 0.5236 0.5292 4.3059 9.4144 9.4172 9.4185 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 -0.9121 0.5036 0.5083 0.4720 -0.8912 0.4707 -0.7678 0.5218 0.4686 0.4839 -0.9054 0.4771 -0.9100 0.4592 0.4651 -0.9036 0.4780 0.4759 -0.8854 0.4764 0.4708 0.6941 -0.4144 -0.4172 -0.4185 1.6729 0.7723 0.7682 0.7638 1.6579 0.7884 1.8775 0.7521 0.7654 0.7468 1.6644 0.7982 1.6411 0.7788 0.8093 1.6663 0.7967 0.7585 1.6742 0.7834 0.7637 3.6757 0.9771 0.9874 0.9879 1.6729 0.7723 0.7682 0.7638 1.6579 0.7884 1.8775 0.7521 0.7654 0.7468 1.6644 0.7982 1.6411 0.7788 0.8093 1.6663 0.7967 0.7585 1.6742 0.7834 0.7637 3.6757 0.9771 0.9874 0.9879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5277 0.5243 0.5503 0.2439 0.2416 0.7599 0.7111 0.7669 0.1508 0.1957 0.7376 0.8951 0.6224 0.1752 0.7656 0.6593 0.6325 0.7586 0.1633 0.7095 0.7631 0.9275 0.8810 0.8821 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009497288 -857.947219697611 9.66884 -10.30211 -0.63327 7.85873 -6.65294 1.20579 7.35225 -6.72188 0.63037 1.50077 3.81466