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:.5754,1.7906,1.1856;.9762,1.0568,1.8035;1.2854,2.0992,.4933;1.9873,-.5996,2.1101;1.2108,-.9638,-3.0786;.3769,-1.299,-3.4267;-1.2275,.6588,-.2627;-.1741,1.3636,.6507;1.2229,-1.2751,-2.1642;-2.0756,1.1171,-.2385;1.4984,-.0004,2.6867;.7151,-.5267,2.9912;-.6661,-1.4049,3.4369;-.3928,-2.3294,3.4895;-1.2201,-1.3614,2.6427;2.1875,2.494,-.6128;1.645,2.2154,-1.3973;2.2095,3.4572,-.6457;.5195,1.6468,-2.5165;-.1975,1.4462,-1.897;.8277,.7577,-2.7939;-1.3572,-.793,-.1615;-1.9913,-1.3365,-1.2801;-.0706,-1.3306,-.0422;-2.1191,-1.1529,.9824; 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 793.2203590448 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 2.004e-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 0.012 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:.5754,1.7906,1.1856;.9762,1.0568,1.8035;1.2854,2.0992,.4933;1.9873,-.5996,2.1101;1.2108,-.9638,-3.0786;.3769,-1.299,-3.4267;-1.2275,.6588,-.2627;-.1741,1.3636,.6507;1.2229,-1.2751,-2.1642;-2.0756,1.1171,-.2385;1.4984,-.0004,2.6867;.7151,-.5267,2.9912;-.6661,-1.4049,3.4369;-.3928,-2.3294,3.4895;-1.2201,-1.3614,2.6427;2.1875,2.494,-.6128;1.645,2.2154,-1.3973;2.2095,3.4572,-.6457;.5195,1.6468,-2.5165;-.1975,1.4462,-1.897;.8277,.7577,-2.7939;-1.3572,-.793,-.1615;-1.9913,-1.3365,-1.2801;-.0706,-1.3306,-.0422;-2.1191,-1.1529,.9824; 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 1765 GEPOL Volume 1157.6164 GEPOL Surface-area 861.8571 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02103562 793.22035904 -1651.24139466 -2769.66115625 1118.41976158 -0.07148990 -1710.69838799 852.67735237 2.00626695 51.000020265234 51.000020265234 102.000040530468 -54.236766122436 -4.634053354573 -58.870819477009 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 -681.5548 -681.4315 -681.3064 -531.4292 -530.5915 -530.5359 -530.5265 -530.4833 -530.3359 -530.0760 -191.8537 -35.4071 -34.1387 -34.0469 -31.8996 -30.6893 -30.5641 -30.4183 -30.1875 -30.0310 -29.7758 -17.2802 -17.1757 -17.0762 -16.2863 -16.2632 -16.2421 -16.0886 -15.7950 -15.7072 -15.0337 -14.8976 -13.6521 -13.0585 -12.9683 -12.9103 -12.6661 -12.5437 -12.4458 -12.2860 -12.1244 -11.8290 -11.7682 -11.3348 -11.0474 -10.6514 -10.3708 -10.2903 -10.2542 -10.1209 -10.0154 2.9894 3.6587 4.2297 4.5432 4.9799 6.0472 6.1042 6.4483 6.9220 7.5721 8.1425 8.1568 8.6201 9.2045 9.3645 9.6797 10.3874 10.8318 12.5103 13.2999 13.9018 15.1766 21.0719 21.9402 22.2851 23.1731 23.5967 23.8780 23.9781 24.4335 24.9748 25.2766 25.7377 25.9190 26.1078 26.3874 26.7259 27.1804 27.4416 27.6604 28.4578 28.7829 29.1237 29.3942 30.0469 30.3739 30.8534 31.0479 31.6021 31.9345 32.0302 32.2858 32.3978 32.4601 33.0060 33.2073 33.2672 33.7887 33.9087 34.2709 34.8206 35.1230 35.3224 35.7631 36.4914 36.6700 37.3428 37.5391 38.4296 39.1457 40.0530 40.5056 40.7352 42.2062 45.2059 46.3061 46.5932 46.7786 47.0013 47.2401 47.7911 47.8534 47.9981 48.0286 48.1414 48.2658 48.3547 48.4558 48.5037 48.6070 48.8448 49.0213 49.0353 49.0890 49.2453 49.3198 49.7165 50.1354 50.3629 51.2246 51.7501 52.8034 52.8560 53.4479 53.7202 54.1818 55.3933 56.7061 62.5391 64.9051 66.3997 66.5932 67.3234 67.8190 68.1914 68.8903 69.1669 70.7912 72.4773 73.0242 73.2498 74.0026 74.5280 74.6992 75.2072 78.6018 78.7640 84.4920 87.4938 88.9896 89.1579 270.6300 687.5058 689.3562 691.6877 693.5406 695.4173 695.7152 698.4393 890.4250 891.1756 899.0591 -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 -0.912390 0.510682 0.503719 0.473762 -0.871752 0.470867 -0.768064 0.521689 0.468378 0.485060 -0.901542 0.477668 -0.893566 0.470245 0.474691 -0.903638 0.473522 0.474517 -0.927206 0.458262 0.458688 0.696553 -0.404111 -0.414192 -0.421841 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 8.9124 0.4893 0.4963 0.5262 8.8718 0.5291 8.7681 0.4783 0.5316 0.5149 8.9015 0.5223 8.8936 0.5298 0.5253 8.9036 0.5265 0.5255 8.9272 0.5417 0.5413 4.3034 9.4041 9.4142 9.4218 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 -0.9124 0.5107 0.5037 0.4738 -0.8718 0.4709 -0.7681 0.5217 0.4684 0.4851 -0.9015 0.4777 -0.8936 0.4702 0.4747 -0.9036 0.4735 0.4745 -0.9272 0.4583 0.4587 0.6966 -0.4041 -0.4142 -0.4218 1.6716 0.7646 0.7734 0.7620 1.6810 0.7637 1.8920 0.7532 0.7752 0.7457 1.6711 0.7978 1.6626 0.7638 0.7892 1.6665 0.8028 0.7600 1.6241 0.8002 0.8136 3.6715 0.9945 0.9800 0.9860 1.6716 0.7646 0.7734 0.7620 1.6810 0.7637 1.8920 0.7532 0.7752 0.7457 1.6711 0.7978 1.6626 0.7638 0.7892 1.6665 0.8028 0.7600 1.6241 0.8002 0.8136 3.6715 0.9945 0.9800 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5208 0.5256 0.5559 0.2429 0.2463 0.7583 0.7625 0.7501 0.1409 0.1899 0.7372 0.8496 0.6304 0.1667 0.7653 0.6968 0.6250 0.7598 0.1768 0.7234 0.6756 0.9617 0.9128 0.8610 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 20 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 -0.009643421 -857.947594363467 12.76741 -11.85600 0.91141 10.31749 -9.54521 0.77228 1.62452 -1.07244 0.55207 1.31601 3.34503 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:.5735,1.793,1.1867;.9746,1.0574,1.8017;1.2835,2.0998,.494;1.9904,-.6008,2.1107;1.2125,-.9658,-3.0763;.38,-1.2983,-3.4281;-1.2268,.6563,-.2615;-.176,1.3651,.652;1.2156,-1.275,-2.1638;-2.0748,1.1144,-.2382;1.4973,-.0016,2.6832;.7152,-.5299,2.9863;-.6656,-1.4034,3.4394;-.3897,-2.3253,3.483;-1.2217,-1.3559,2.648;2.1879,2.4935,-.6109;1.6476,2.212,-1.3963;2.2073,3.4565,-.6468;.523,1.6481,-2.5172;-.1973,1.454,-1.8998;.8282,.7567,-2.788;-1.3573,-.7948,-.1616;-1.9932,-1.3366,-1.2804;-.0714,-1.3331,-.0444;-2.1173,-1.1563,.9829; 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 793.2308342593 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 2.005e-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:.5735,1.793,1.1867;.9746,1.0574,1.8017;1.2835,2.0998,.494;1.9904,-.6008,2.1107;1.2125,-.9658,-3.0763;.38,-1.2983,-3.4281;-1.2268,.6563,-.2615;-.176,1.3651,.652;1.2156,-1.275,-2.1638;-2.0748,1.1144,-.2382;1.4973,-.0016,2.6832;.7152,-.5299,2.9863;-.6656,-1.4034,3.4394;-.3897,-2.3253,3.483;-1.2217,-1.3559,2.648;2.1879,2.4935,-.6109;1.6476,2.212,-1.3963;2.2073,3.4565,-.6468;.523,1.6481,-2.5172;-.1973,1.454,-1.8998;.8282,.7567,-2.788;-1.3573,-.7948,-.1616;-1.9932,-1.3366,-1.2804;-.0714,-1.3331,-.0444;-2.1173,-1.1563,.9829; 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 1157.1902 GEPOL Surface-area 861.5890 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02105929 793.23083426 -1651.25189355 -2769.66144230 1118.40954875 -0.07161498 -1710.72024747 852.69918818 2.00624121 51.000018410623 51.000018410623 102.000036821247 -54.239143210380 -4.634197091792 -58.873340302173 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 -681.5487 -681.4307 -681.2998 -531.4348 -530.5919 -530.5352 -530.5267 -530.4929 -530.3393 -530.0880 -191.8492 -35.4060 -34.1379 -34.0430 -31.9057 -30.7012 -30.5840 -30.4293 -30.2028 -30.0389 -29.7876 -17.2808 -17.1772 -17.0756 -16.2954 -16.2687 -16.2388 -16.1046 -15.8033 -15.7139 -15.0327 -14.8986 -13.6569 -13.0598 -12.9698 -12.9137 -12.6724 -12.5443 -12.4550 -12.2955 -12.1313 -11.8292 -11.7683 -11.3323 -11.0489 -10.6492 -10.3716 -10.3010 -10.2667 -10.1220 -10.0212 2.9913 3.6646 4.2340 4.5454 4.9895 6.0589 6.1013 6.4545 6.9252 7.5717 8.1427 8.1689 8.6295 9.2004 9.3654 9.6777 10.3882 10.8331 12.5247 13.3028 13.8960 15.1825 21.0695 21.9409 22.2762 23.1700 23.5899 23.8913 23.9825 24.4272 24.9751 25.2689 25.7391 25.9300 26.1140 26.4008 26.7438 27.2016 27.4565 27.6601 28.4534 28.7881 29.1359 29.3961 30.0486 30.3760 30.8474 31.0573 31.6099 31.9444 32.0298 32.2863 32.3967 32.4648 33.0051 33.2041 33.2663 33.7843 33.9087 34.2640 34.8223 35.1109 35.3242 35.7661 36.4913 36.6727 37.3506 37.5377 38.4373 39.1691 40.0868 40.5018 40.7475 42.2377 45.2020 46.3250 46.5977 46.7791 46.9979 47.2376 47.7856 47.8363 47.9899 48.0195 48.1321 48.2677 48.3519 48.4469 48.4993 48.6042 48.8442 49.0178 49.0332 49.0893 49.2478 49.3187 49.7078 50.1162 50.3289 51.2258 51.7446 52.7899 52.8442 53.4416 53.7302 54.1821 55.3730 56.7246 62.5681 64.9596 66.4030 66.6249 67.3483 67.8233 68.1885 68.9178 69.1646 70.7890 72.5414 73.0210 73.2753 74.0332 74.5231 74.7164 75.2164 78.5888 78.7772 84.5096 87.4921 89.0122 89.1557 270.6535 687.5097 689.3545 691.7088 693.5306 695.4291 695.7250 698.4382 890.4376 891.1721 899.0580 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 -0.912045 0.510724 0.503627 0.473757 -0.872024 0.470848 -0.767636 0.521591 0.468285 0.485025 -0.901755 0.477724 -0.893479 0.470267 0.474691 -0.903588 0.473533 0.474417 -0.926598 0.458231 0.458794 0.695624 -0.404524 -0.413733 -0.421752 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 8.9120 0.4893 0.4964 0.5262 8.8720 0.5292 8.7676 0.4784 0.5317 0.5150 8.9018 0.5223 8.8935 0.5297 0.5253 8.9036 0.5265 0.5256 8.9266 0.5418 0.5412 4.3044 9.4045 9.4137 9.4218 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 -0.9120 0.5107 0.5036 0.4738 -0.8720 0.4708 -0.7676 0.5216 0.4683 0.4850 -0.9018 0.4777 -0.8935 0.4703 0.4747 -0.9036 0.4735 0.4744 -0.9266 0.4582 0.4588 0.6956 -0.4045 -0.4137 -0.4218 1.6722 0.7646 0.7736 0.7620 1.6807 0.7637 1.8923 0.7533 0.7754 0.7456 1.6706 0.7977 1.6628 0.7637 0.7892 1.6665 0.8028 0.7601 1.6249 0.8000 0.8136 3.6726 0.9938 0.9805 0.9861 1.6722 0.7646 0.7736 0.7620 1.6807 0.7637 1.8923 0.7533 0.7754 0.7456 1.6706 0.7977 1.6628 0.7637 0.7892 1.6665 0.8028 0.7601 1.6249 0.8000 0.8136 3.6726 0.9938 0.9805 0.9861 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5212 0.5258 0.5561 0.2425 0.2464 0.7584 0.7626 0.7499 0.1407 0.1899 0.7372 0.8509 0.6303 0.1667 0.7653 0.6971 0.6249 0.7599 0.1769 0.7242 0.6757 0.9611 0.9132 0.8613 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 20 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 -0.009643571 -857.947686765705 12.76386 -11.86047 0.90340 10.33929 -9.55282 0.78647 1.62210 -1.07868 0.54342 1.31528 3.34318 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:.5703,1.7959,1.1887;.9736,1.0594,1.8007;1.2798,2.1017,.4953;1.9884,-.6061,2.1049;1.2126,-.9662,-3.0731;.3817,-1.2992,-3.4273;-1.2265,.6527,-.259;-.1781,1.3647,.6548;1.2119,-1.2771,-2.1621;-2.0744,1.1106,-.2381;1.4993,-.0036,2.6768;.716,-.5274,2.9841;-.6641,-1.3987,3.4405;-.3866,-2.3192,3.4826;-1.2211,-1.3525,2.6502;2.1882,2.4904,-.6086;1.6462,2.2136,-1.3947;2.2102,3.4534,-.6433;.5266,1.6514,-2.5183;-.1955,1.4589,-1.9031;.8305,.76,-2.7882;-1.3578,-.7976,-.1618;-1.9954,-1.3362,-1.2819;-.073,-1.3376,-.0466;-2.1173,-1.161,.9823; 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 793.2218383606 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 2.004e-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 0.020 sec Total time needed 0.032 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:.5703,1.7959,1.1887;.9736,1.0594,1.8007;1.2798,2.1017,.4953;1.9884,-.6061,2.1049;1.2126,-.9662,-3.0731;.3817,-1.2992,-3.4273;-1.2265,.6527,-.259;-.1781,1.3647,.6548;1.2119,-1.2771,-2.1621;-2.0744,1.1106,-.2381;1.4993,-.0036,2.6768;.716,-.5274,2.9841;-.6641,-1.3987,3.4405;-.3866,-2.3192,3.4826;-1.2211,-1.3525,2.6502;2.1882,2.4904,-.6086;1.6462,2.2136,-1.3947;2.2102,3.4534,-.6433;.5266,1.6514,-2.5183;-.1955,1.4589,-1.9031;.8305,.76,-2.7882;-1.3578,-.7976,-.1618;-1.9954,-1.3362,-1.2819;-.073,-1.3376,-.0466;-2.1173,-1.161,.9823; 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 1156.9373 GEPOL Surface-area 861.3608 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02105575 793.22183836 -1651.24289412 -2769.63326956 1118.39037544 -0.07163679 -1710.72762445 852.70656870 2.00623249 51.000018269307 51.000018269307 102.000036538613 -54.239928631121 -4.634232673024 -58.874161304144 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 -681.5445 -681.4360 -681.2911 -531.4398 -530.5898 -530.5278 -530.5213 -530.4927 -530.3345 -530.1028 -191.8444 -35.4047 -34.1388 -34.0375 -31.9120 -30.7061 -30.5907 -30.4325 -30.2080 -30.0432 -29.7987 -17.2794 -17.1759 -17.0745 -16.2982 -16.2715 -16.2333 -16.1024 -15.8117 -15.7169 -15.0311 -14.8993 -13.6621 -13.0606 -12.9739 -12.9150 -12.6757 -12.5460 -12.4589 -12.2988 -12.1352 -11.8284 -11.7695 -11.3302 -11.0482 -10.6455 -10.3718 -10.3027 -10.2678 -10.1205 -10.0302 2.9912 3.6677 4.2362 4.5474 4.9966 6.0603 6.0996 6.4581 6.9255 7.5713 8.1377 8.1775 8.6332 9.1944 9.3679 9.6782 10.3839 10.8398 12.5417 13.3062 13.8942 15.1891 21.0711 21.9347 22.2726 23.1656 23.5862 23.8970 23.9803 24.4233 24.9776 25.2668 25.7462 25.9342 26.1154 26.4052 26.7540 27.2087 27.4729 27.6611 28.4574 28.7902 29.1534 29.3934 30.0539 30.3722 30.8393 31.0666 31.6134 31.9465 32.0348 32.2894 32.3948 32.4652 33.0019 33.2083 33.2693 33.7784 33.9081 34.2617 34.8227 35.1074 35.3256 35.7668 36.4897 36.6769 37.3564 37.5389 38.4356 39.1816 40.1007 40.4836 40.7666 42.2491 45.2061 46.3342 46.6001 46.7788 46.9950 47.2387 47.7821 47.8331 47.9845 48.0142 48.1291 48.2685 48.3519 48.4482 48.4952 48.6024 48.8395 49.0118 49.0325 49.0853 49.2464 49.3137 49.7020 50.0970 50.3135 51.2287 51.7451 52.7795 52.8360 53.4352 53.7343 54.1811 55.3574 56.7354 62.5992 64.9819 66.4038 66.6562 67.3419 67.8213 68.1837 68.9230 69.1679 70.7900 72.5695 73.0151 73.2883 74.0437 74.5156 74.7407 75.2358 78.5773 78.7864 84.5300 87.4915 89.0258 89.1544 270.6723 687.5171 689.3571 691.7135 693.5148 695.4369 695.7225 698.4363 890.4467 891.1685 899.0581 -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 -0.911762 0.510644 0.503558 0.473733 -0.871978 0.470694 -0.767240 0.521558 0.468141 0.484986 -0.901857 0.477676 -0.893222 0.470199 0.474653 -0.903708 0.473606 0.474311 -0.926029 0.458258 0.458893 0.695043 -0.404994 -0.413383 -0.421778 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 8.9118 0.4894 0.4964 0.5263 8.8720 0.5293 8.7672 0.4784 0.5319 0.5150 8.9019 0.5223 8.8932 0.5298 0.5253 8.9037 0.5264 0.5257 8.9260 0.5417 0.5411 4.3050 9.4050 9.4134 9.4218 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 -0.9118 0.5106 0.5036 0.4737 -0.8720 0.4707 -0.7672 0.5216 0.4681 0.4850 -0.9019 0.4777 -0.8932 0.4702 0.4747 -0.9037 0.4736 0.4743 -0.9260 0.4583 0.4589 0.6950 -0.4050 -0.4134 -0.4218 1.6727 0.7647 0.7737 0.7620 1.6806 0.7638 1.8925 0.7533 0.7756 0.7456 1.6704 0.7977 1.6632 0.7637 0.7893 1.6664 0.8026 0.7601 1.6256 0.7998 0.8135 3.6734 0.9931 0.9810 0.9859 1.6727 0.7647 0.7737 0.7620 1.6806 0.7638 1.8925 0.7533 0.7756 0.7456 1.6704 0.7977 1.6632 0.7637 0.7893 1.6664 0.8026 0.7601 1.6256 0.7998 0.8135 3.6734 0.9931 0.9810 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 0.5217 0.5259 0.5562 0.2422 0.2464 0.7584 0.7628 0.7500 0.1404 0.1899 0.7372 0.8520 0.6302 0.1668 0.7654 0.6974 0.6246 0.7600 0.1771 0.7248 0.6759 0.9604 0.9136 0.8614 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 20 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 -0.009642530 -857.947748191432 12.76784 -11.87007 0.89777 10.36703 -9.57002 0.79701 1.62846 -1.08699 0.54147 1.31697 3.34746 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:.5682,1.7967,1.1896;.9714,1.059,1.7998;1.2789,2.101,.4968;1.9931,-.6035,2.1022;1.2119,-.9674,-3.0721;.3797,-1.2987,-3.4249;-1.2268,.651,-.2583;-.1799,1.3654,.6552;1.2104,-1.2766,-2.16;-2.0749,1.1086,-.2386;1.4995,-.0047,2.6743;.718,-.5327,2.9784;-.6637,-1.396,3.4418;-.3871,-2.3172,3.4827;-1.2212,-1.3485,2.6519;2.1889,2.491,-.6055;1.6516,2.2077,-1.3928;2.2048,3.454,-.6443;.5302,1.6541,-2.5189;-.1933,1.4632,-1.9051;.8321,.7621,-2.789;-1.3583,-.799,-.1618;-1.9961,-1.3372,-1.2823;-.0739,-1.3396,-.0465;-2.118,-1.1627,.9822; 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 793.1372243540 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 2.005e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.5682,1.7967,1.1896;.9714,1.059,1.7998;1.2789,2.101,.4968;1.9931,-.6035,2.1022;1.2119,-.9674,-3.0721;.3797,-1.2987,-3.4249;-1.2268,.651,-.2583;-.1799,1.3654,.6552;1.2104,-1.2766,-2.16;-2.0749,1.1086,-.2386;1.4995,-.0047,2.6743;.718,-.5327,2.9784;-.6637,-1.396,3.4418;-.3871,-2.3172,3.4827;-1.2212,-1.3485,2.6519;2.1889,2.491,-.6055;1.6516,2.2077,-1.3928;2.2048,3.454,-.6443;.5302,1.6541,-2.5189;-.1933,1.4632,-1.9051;.8321,.7621,-2.789;-1.3583,-.799,-.1618;-1.9961,-1.3372,-1.2823;-.0739,-1.3396,-.0465;-2.118,-1.1627,.9822; 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 1157.0798 GEPOL Surface-area 861.5412 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02086194 793.13722435 -1651.15808629 -2769.45307265 1118.29498636 -0.07174780 -1710.72335205 852.70249012 2.00623708 51.000017372844 51.000017372844 102.000034745688 -54.239937961339 -4.634173051063 -58.874111012402 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 -681.5429 -681.4301 -681.2938 -531.4414 -530.5786 -530.5315 -530.5167 -530.4796 -530.3328 -530.0940 -191.8411 -35.4028 -34.1369 -34.0357 -31.9145 -30.7015 -30.5843 -30.4294 -30.2020 -30.0416 -29.7995 -17.2770 -17.1722 -17.0743 -16.2931 -16.2679 -16.2308 -16.0925 -15.8099 -15.7152 -15.0299 -14.8977 -13.6634 -13.0559 -12.9720 -12.9127 -12.6726 -12.5445 -12.4593 -12.2980 -12.1373 -11.8269 -11.7683 -11.3288 -11.0481 -10.6438 -10.3713 -10.2989 -10.2629 -10.1199 -10.0283 2.9887 3.6684 4.2363 4.5466 4.9950 6.0560 6.0963 6.4572 6.9269 7.5696 8.1284 8.1778 8.6434 9.1912 9.3616 9.6770 10.3809 10.8382 12.5495 13.3078 13.8921 15.1905 21.0762 21.9368 22.2628 23.1692 23.5841 23.9038 23.9824 24.4223 24.9782 25.2703 25.7438 25.9351 26.1170 26.4141 26.7552 27.2184 27.4724 27.6555 28.4548 28.7896 29.1630 29.3946 30.0591 30.3690 30.8312 31.0656 31.6142 31.9547 32.0322 32.2951 32.3960 32.4600 33.0018 33.2008 33.2616 33.7774 33.9080 34.2595 34.8244 35.0976 35.3262 35.7764 36.4903 36.6796 37.3562 37.5373 38.4358 39.1943 40.1090 40.4763 40.7739 42.2707 45.2033 46.3370 46.6005 46.7785 46.9943 47.2426 47.7905 47.8366 47.9810 48.0130 48.1327 48.2725 48.3577 48.4544 48.4969 48.6056 48.8424 49.0125 49.0383 49.0825 49.2471 49.3142 49.6981 50.0875 50.2964 51.2307 51.7412 52.7754 52.8312 53.4358 53.7337 54.1836 55.3450 56.7391 62.6108 64.9785 66.4026 66.6663 67.3495 67.8172 68.1588 68.9239 69.1341 70.7885 72.5613 73.0129 73.2815 74.0452 74.4791 74.7408 75.2360 78.5705 78.7870 84.5379 87.4886 89.0299 89.1520 270.6789 687.5195 689.3612 691.7147 693.5069 695.4318 695.7462 698.4396 890.4499 891.1642 899.0551 -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 -0.911486 0.510555 0.503492 0.473645 -0.871999 0.470587 -0.766930 0.521470 0.468048 0.484963 -0.901967 0.477713 -0.892978 0.470219 0.474570 -0.903697 0.473558 0.474350 -0.925405 0.458101 0.458894 0.694708 -0.405384 -0.413206 -0.421821 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 8.9115 0.4894 0.4965 0.5264 8.8720 0.5294 8.7669 0.4785 0.5320 0.5150 8.9020 0.5223 8.8930 0.5298 0.5254 8.9037 0.5264 0.5257 8.9254 0.5419 0.5411 4.3053 9.4054 9.4132 9.4218 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 -0.9115 0.5106 0.5035 0.4736 -0.8720 0.4706 -0.7669 0.5215 0.4680 0.4850 -0.9020 0.4777 -0.8930 0.4702 0.4746 -0.9037 0.4736 0.4743 -0.9254 0.4581 0.4589 0.6947 -0.4054 -0.4132 -0.4218 1.6732 0.7648 0.7738 0.7621 1.6805 0.7639 1.8927 0.7534 0.7757 0.7456 1.6701 0.7977 1.6636 0.7637 0.7893 1.6665 0.8026 0.7601 1.6263 0.7998 0.8135 3.6739 0.9925 0.9813 0.9858 1.6732 0.7648 0.7738 0.7621 1.6805 0.7639 1.8927 0.7534 0.7757 0.7456 1.6701 0.7977 1.6636 0.7637 0.7893 1.6665 0.8026 0.7601 1.6263 0.7998 0.8135 3.6739 0.9925 0.9813 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5220 0.5260 0.5563 0.2420 0.2464 0.7585 0.7629 0.7500 0.1401 0.1900 0.7372 0.8530 0.6300 0.1670 0.7654 0.6976 0.6247 0.7600 0.1771 0.7255 0.6761 0.9598 0.9137 0.8614 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 20 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 -0.009641807 -857.947601515250 12.77190 -11.87600 0.89590 10.37770 -9.57939 0.79831 1.62314 -1.09070 0.53244 1.31280 3.33687 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:.5681,1.7956,1.189;.9719,1.0575,1.7985;1.2785,2.1009,.4963;1.9918,-.6041,2.1013;1.2122,-.9681,-3.0711;.38,-1.2982,-3.4259;-1.2275,.6514,-.2589;-.1803,1.3651,.6543;1.2088,-1.2765,-2.1582;-2.0758,1.1087,-.2387;1.5003,-.0045,2.6745;.7181,-.531,2.9802;-.6631,-1.3967,3.4422;-.3859,-2.3184,3.4813;-1.2215,-1.3477,2.6526;2.1881,2.4905,-.6063;1.6482,2.2125,-1.3936;2.209,3.4536,-.6417;.5299,1.6535,-2.5208;-.1936,1.4637,-1.9065;.8345,.7607,-2.7863;-1.3585,-.7989,-.1617;-1.996,-1.3379,-1.2819;-.0736,-1.339,-.0465;-2.118,-1.1625,.9824; 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 793.1111584925 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 2.006e-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:.5681,1.7956,1.189;.9719,1.0575,1.7985;1.2785,2.1009,.4963;1.9918,-.6041,2.1013;1.2122,-.9681,-3.0711;.38,-1.2982,-3.4259;-1.2275,.6514,-.2589;-.1803,1.3651,.6543;1.2088,-1.2765,-2.1582;-2.0758,1.1087,-.2387;1.5003,-.0045,2.6745;.7181,-.531,2.9802;-.6631,-1.3967,3.4422;-.3859,-2.3184,3.4813;-1.2215,-1.3477,2.6526;2.1881,2.4905,-.6063;1.6482,2.2125,-1.3936;2.209,3.4536,-.6417;.5299,1.6535,-2.5208;-.1936,1.4637,-1.9065;.8345,.7607,-2.7863;-1.3585,-.7989,-.1617;-1.996,-1.3379,-1.2819;-.0736,-1.339,-.0465;-2.118,-1.1625,.9824; 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 1769 GEPOL Volume 1157.1582 GEPOL Surface-area 861.5425 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02093355 793.11115849 -1651.13209205 -2769.40428334 1118.27219129 -0.07179451 -1710.71851578 852.69758223 2.00624295 51.000016154991 51.000016154991 102.000032309981 -54.239124797870 -4.634105898686 -58.873230696555 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 -681.5436 -681.4335 -681.2933 -531.4395 -530.5852 -530.5241 -530.5233 -530.4897 -530.3327 -530.0995 -191.8425 -35.4026 -34.1372 -34.0358 -31.9130 -30.6996 -30.5809 -30.4266 -30.1998 -30.0395 -29.7979 -17.2766 -17.1706 -17.0748 -16.2915 -16.2671 -16.2311 -16.0917 -15.8088 -15.7142 -15.0294 -14.8978 -13.6620 -13.0562 -12.9699 -12.9125 -12.6720 -12.5452 -12.4572 -12.2977 -12.1377 -11.8270 -11.7689 -11.3292 -11.0479 -10.6440 -10.3706 -10.2994 -10.2639 -10.1196 -10.0297 2.9868 3.6655 4.2339 4.5456 4.9929 6.0522 6.0937 6.4528 6.9269 7.5674 8.1281 8.1778 8.6373 9.1895 9.3615 9.6781 10.3809 10.8361 12.5445 13.3061 13.8907 15.1867 21.0775 21.9369 22.2700 23.1722 23.5830 23.9054 23.9797 24.4216 24.9789 25.2669 25.7424 25.9340 26.1142 26.4071 26.7492 27.2128 27.4702 27.6561 28.4537 28.7865 29.1569 29.3892 30.0554 30.3662 30.8306 31.0612 31.6165 31.9500 32.0310 32.2878 32.3926 32.4603 33.0036 33.2031 33.2674 33.7735 33.9068 34.2582 34.8236 35.0968 35.3253 35.7716 36.4910 36.6763 37.3561 37.5324 38.4404 39.1905 40.1072 40.4776 40.7705 42.2717 45.2002 46.3340 46.6008 46.7784 46.9931 47.2426 47.7930 47.8368 47.9845 48.0154 48.1328 48.2710 48.3579 48.4550 48.4979 48.6068 48.8408 49.0134 49.0403 49.0813 49.2455 49.3127 49.6985 50.0892 50.2990 51.2293 51.7381 52.7682 52.8328 53.4351 53.7340 54.1812 55.3410 56.7361 62.6011 64.9646 66.3992 66.6578 67.3210 67.8143 68.1635 68.9149 69.1496 70.7862 72.5390 73.0112 73.2664 74.0284 74.4842 74.7296 75.2294 78.5762 78.7870 84.5302 87.4863 89.0253 89.1509 270.6722 687.5123 689.3517 691.7168 693.5038 695.4387 695.7370 698.4423 890.4438 891.1640 899.0505 -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 -0.911471 0.510531 0.503459 0.473688 -0.872038 0.470563 -0.766934 0.521423 0.468106 0.484957 -0.901981 0.477625 -0.892975 0.470319 0.474571 -0.903653 0.473611 0.474275 -0.925276 0.458015 0.458894 0.694854 -0.405394 -0.413314 -0.421855 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 8.9115 0.4895 0.4965 0.5263 8.8720 0.5294 8.7669 0.4786 0.5319 0.5150 8.9020 0.5224 8.8930 0.5297 0.5254 8.9037 0.5264 0.5257 8.9253 0.5420 0.5411 4.3051 9.4054 9.4133 9.4219 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 -0.9115 0.5105 0.5035 0.4737 -0.8720 0.4706 -0.7669 0.5214 0.4681 0.4850 -0.9020 0.4776 -0.8930 0.4703 0.4746 -0.9037 0.4736 0.4743 -0.9253 0.4580 0.4589 0.6949 -0.4054 -0.4133 -0.4219 1.6732 0.7648 0.7738 0.7621 1.6805 0.7639 1.8927 0.7535 0.7758 0.7456 1.6701 0.7978 1.6637 0.7636 0.7893 1.6665 0.8026 0.7601 1.6264 0.7998 0.8135 3.6737 0.9925 0.9812 0.9858 1.6732 0.7648 0.7738 0.7621 1.6805 0.7639 1.8927 0.7535 0.7758 0.7456 1.6701 0.7978 1.6637 0.7636 0.7893 1.6665 0.8026 0.7601 1.6264 0.7998 0.8135 3.6737 0.9925 0.9812 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5220 0.5260 0.5563 0.2421 0.2464 0.7585 0.7630 0.7498 0.1402 0.1900 0.7372 0.8531 0.6300 0.1671 0.7653 0.6976 0.6246 0.7601 0.1771 0.7257 0.6760 0.9597 0.9134 0.8614 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 20 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 -0.009641720 -857.947666816937 12.77197 -11.87640 0.89557 10.38287 -9.57686 0.80601 1.62498 -1.08772 0.53726 1.31922 3.35319 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:.5673,1.7956,1.1891;.9725,1.0589,1.7994;1.2774,2.1017,.4964;1.9895,-.6066,2.0989;1.2124,-.9677,-3.0679;.3823,-1.2988,-3.4269;-1.2278,.6507,-.258;-.1804,1.3635,.6547;1.2061,-1.2774,-2.1556;-2.076,1.1083,-.2383;1.5017,-.0047,2.6729;.7183,-.5278,2.9818;-.6619,-1.3962,3.442;-.3834,-2.3176,3.4806;-1.2216,-1.3479,2.6532;2.1889,2.4912,-.6045;1.6513,2.2103,-1.3923;2.2077,3.4543,-.6417;.5333,1.6542,-2.5202;-.1942,1.4668,-1.9097;.8323,.7605,-2.7888;-1.3594,-.7996,-.162;-1.9978,-1.3368,-1.2825;-.0746,-1.3407,-.0482;-2.1184,-1.1643,.9822; 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 793.0802038819 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 2.005e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.026 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:.5673,1.7956,1.1891;.9725,1.0589,1.7994;1.2774,2.1017,.4964;1.9895,-.6066,2.0989;1.2124,-.9677,-3.0679;.3823,-1.2988,-3.4269;-1.2278,.6507,-.258;-.1804,1.3635,.6547;1.2061,-1.2774,-2.1556;-2.076,1.1083,-.2383;1.5017,-.0047,2.6729;.7183,-.5278,2.9818;-.6619,-1.3962,3.442;-.3834,-2.3176,3.4806;-1.2216,-1.3479,2.6532;2.1889,2.4912,-.6045;1.6513,2.2103,-1.3923;2.2077,3.4543,-.6417;.5333,1.6542,-2.5202;-.1942,1.4668,-1.9097;.8323,.7605,-2.7888;-1.3594,-.7996,-.162;-1.9978,-1.3368,-1.2825;-.0746,-1.3407,-.0482;-2.1184,-1.1643,.9822; 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 1157.0195 GEPOL Surface-area 861.3690 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02096845 793.08020388 -1651.10117233 -2769.35211599 1118.25094367 -0.07163453 -1710.71916371 852.69819526 2.00624227 51.000017927474 51.000017927474 102.000035854949 -54.238957234953 -4.634091659941 -58.873048894893 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 -681.5429 -681.4340 -681.2926 -531.4368 -530.5846 -530.5306 -530.5291 -530.4937 -530.3315 -530.1016 -191.8435 -35.4021 -34.1368 -34.0354 -31.9114 -30.7000 -30.5830 -30.4285 -30.2004 -30.0383 -29.7990 -17.2761 -17.1694 -17.0752 -16.2916 -16.2684 -16.2339 -16.0959 -15.8090 -15.7147 -15.0290 -14.8978 -13.6626 -13.0571 -12.9735 -12.9122 -12.6722 -12.5443 -12.4576 -12.2975 -12.1355 -11.8264 -11.7689 -11.3291 -11.0473 -10.6437 -10.3714 -10.2998 -10.2652 -10.1191 -10.0306 2.9862 3.6642 4.2335 4.5458 4.9937 6.0468 6.0939 6.4520 6.9247 7.5673 8.1267 8.1810 8.6324 9.1876 9.3600 9.6811 10.3810 10.8357 12.5434 13.3035 13.8904 15.1844 21.0819 21.9300 22.2627 23.1722 23.5826 23.9032 23.9785 24.4207 24.9762 25.2650 25.7401 25.9299 26.1111 26.4053 26.7480 27.2075 27.4749 27.6518 28.4516 28.7879 29.1583 29.3960 30.0571 30.3601 30.8284 31.0633 31.6116 31.9438 32.0331 32.2898 32.3895 32.4555 33.0011 33.1997 33.2630 33.7682 33.9094 34.2614 34.8235 35.0945 35.3246 35.7738 36.4889 36.6774 37.3607 37.5337 38.4313 39.1985 40.1164 40.4597 40.7784 42.2664 45.1988 46.3330 46.6027 46.7817 46.9929 47.2430 47.7900 47.8380 47.9833 48.0138 48.1319 48.2695 48.3566 48.4511 48.4982 48.6037 48.8402 49.0105 49.0394 49.0761 49.2444 49.3111 49.6970 50.0874 50.3000 51.2334 51.7394 52.7565 52.8304 53.4226 53.7332 54.1776 55.3342 56.7355 62.5990 64.9655 66.3952 66.6631 67.2980 67.8052 68.1528 68.8999 69.1356 70.7874 72.5429 73.0170 73.2661 74.0366 74.4848 74.7427 75.2386 78.5923 78.7929 84.5242 87.4842 89.0246 89.1498 270.6704 687.5071 689.3483 691.7114 693.4933 695.4377 695.7211 698.4435 890.4420 891.1621 899.0466 -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 -0.911569 0.510485 0.503451 0.473709 -0.872105 0.470592 -0.767013 0.521450 0.468116 0.484942 -0.901972 0.477606 -0.892957 0.470341 0.474594 -0.903700 0.473615 0.474313 -0.925073 0.457964 0.458965 0.694900 -0.405404 -0.413380 -0.421873 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 8.9116 0.4895 0.4965 0.5263 8.8721 0.5294 8.7670 0.4785 0.5319 0.5151 8.9020 0.5224 8.8930 0.5297 0.5254 8.9037 0.5264 0.5257 8.9251 0.5420 0.5410 4.3051 9.4054 9.4134 9.4219 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 -0.9116 0.5105 0.5035 0.4737 -0.8721 0.4706 -0.7670 0.5215 0.4681 0.4849 -0.9020 0.4776 -0.8930 0.4703 0.4746 -0.9037 0.4736 0.4743 -0.9251 0.4580 0.4590 0.6949 -0.4054 -0.4134 -0.4219 1.6730 0.7648 0.7738 0.7621 1.6804 0.7639 1.8925 0.7534 0.7759 0.7456 1.6701 0.7978 1.6637 0.7636 0.7893 1.6665 0.8026 0.7601 1.6266 0.7997 0.8134 3.6736 0.9925 0.9811 0.9858 1.6730 0.7648 0.7738 0.7621 1.6804 0.7639 1.8925 0.7534 0.7759 0.7456 1.6701 0.7978 1.6637 0.7636 0.7893 1.6665 0.8026 0.7601 1.6266 0.7997 0.8134 3.6736 0.9925 0.9811 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5220 0.5260 0.5561 0.2421 0.2464 0.7584 0.7629 0.7496 0.1403 0.1902 0.7372 0.8533 0.6300 0.1671 0.7652 0.6977 0.6246 0.7600 0.1771 0.7262 0.6758 0.9597 0.9131 0.8615 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 20 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 -0.009639837 -857.947725765965 12.77273 -11.88724 0.88549 10.38848 -9.58321 0.80528 1.62440 -1.09598 0.52842 1.30835 3.32557 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:.5663,1.7963,1.1895;.9716,1.0588,1.7986;1.2764,2.1018,.4966;1.9932,-.6048,2.0988;1.2118,-.9689,-3.0669;.3806,-1.298,-3.4243;-1.2281,.6496,-.2565;-.1816,1.3641,.6553;1.2054,-1.2775,-2.1546;-2.0763,1.1073,-.2383;1.5015,-.005,2.6716;.7195,-.5313,2.9781;-.6616,-1.3949,3.4423;-.3833,-2.3159,3.4809;-1.2213,-1.347,2.6538;2.1884,2.4909,-.6041;1.6507,2.2115,-1.3924;2.2078,3.454,-.6404;.5348,1.6549,-2.5223;-.1921,1.4681,-1.9116;.8362,.7611,-2.7875;-1.3602,-.8005,-.162;-1.999,-1.336,-1.2832;-.076,-1.3424,-.0487;-2.1192,-1.166,.9819; 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 793.0322491643 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 2.005e-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:.5663,1.7963,1.1895;.9716,1.0588,1.7986;1.2764,2.1018,.4966;1.9932,-.6048,2.0988;1.2118,-.9689,-3.0669;.3806,-1.298,-3.4243;-1.2281,.6496,-.2565;-.1816,1.3641,.6553;1.2054,-1.2775,-2.1546;-2.0763,1.1073,-.2383;1.5015,-.005,2.6716;.7195,-.5313,2.9781;-.6616,-1.3949,3.4423;-.3833,-2.3159,3.4809;-1.2213,-1.347,2.6538;2.1884,2.4909,-.6041;1.6507,2.2115,-1.3924;2.2078,3.454,-.6404;.5348,1.6549,-2.5223;-.1921,1.4681,-1.9116;.8362,.7611,-2.7875;-1.3602,-.8005,-.162;-1.999,-1.336,-1.2832;-.076,-1.3424,-.0487;-2.1192,-1.166,.9819; 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 1156.9719 GEPOL Surface-area 861.4090 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02093139 793.03224916 -1651.05318055 -2769.24946375 1118.19628320 -0.07175943 -1710.72317640 852.70224501 2.00623745 51.000016625541 51.000016625541 102.000033251082 -54.239461283832 -4.634106643528 -58.873567927360 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 -681.5414 -681.4335 -681.2910 -531.4378 -530.5836 -530.5289 -530.5229 -530.4953 -530.3318 -530.1063 -191.8418 -35.4013 -34.1361 -34.0343 -31.9122 -30.7034 -30.5877 -30.4304 -30.2042 -30.0400 -29.8036 -17.2758 -17.1683 -17.0745 -16.2938 -16.2705 -16.2313 -16.0990 -15.8130 -15.7162 -15.0287 -14.8976 -13.6633 -13.0558 -12.9725 -12.9125 -12.6734 -12.5443 -12.4585 -12.3000 -12.1381 -11.8268 -11.7687 -11.3285 -11.0470 -10.6421 -10.3707 -10.3034 -10.2676 -10.1185 -10.0339 2.9852 3.6655 4.2343 4.5456 4.9938 6.0447 6.0937 6.4537 6.9264 7.5668 8.1207 8.1813 8.6405 9.1888 9.3611 9.6818 10.3814 10.8367 12.5493 13.3045 13.8912 15.1864 21.0817 21.9331 22.2626 23.1727 23.5813 23.9065 23.9770 24.4198 24.9787 25.2656 25.7419 25.9334 26.1116 26.4065 26.7523 27.2124 27.4737 27.6511 28.4493 28.7870 29.1605 29.3910 30.0602 30.3575 30.8220 31.0648 31.6178 31.9502 32.0318 32.2891 32.3913 32.4559 33.0011 33.1992 33.2651 33.7650 33.9065 34.2559 34.8224 35.0849 35.3251 35.7734 36.4890 36.6779 37.3588 37.5322 38.4336 39.2023 40.1202 40.4561 40.7903 42.2775 45.2014 46.3368 46.6019 46.7817 46.9959 47.2425 47.7908 47.8357 47.9815 48.0123 48.1302 48.2707 48.3571 48.4497 48.4962 48.6057 48.8389 49.0084 49.0392 49.0735 49.2434 49.3089 49.6961 50.0821 50.2891 51.2357 51.7337 52.7510 52.8290 53.4212 53.7323 54.1789 55.3270 56.7405 62.6079 64.9724 66.3979 66.6743 67.3155 67.8034 68.1485 68.9136 69.1391 70.7873 72.5547 73.0168 73.2695 74.0374 74.4818 74.7409 75.2406 78.5959 78.7972 84.5294 87.4860 89.0279 89.1481 270.6764 687.5094 689.3478 691.7161 693.4875 695.4415 695.7339 698.4453 890.4457 891.1612 899.0470 -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 -0.911553 0.510473 0.503413 0.473672 -0.872167 0.470612 -0.766927 0.521432 0.468064 0.484922 -0.902042 0.477704 -0.892884 0.470323 0.474595 -0.903643 0.473650 0.474269 -0.924815 0.457898 0.459034 0.694703 -0.405516 -0.413347 -0.421868 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 8.9116 0.4895 0.4966 0.5263 8.8722 0.5294 8.7669 0.4786 0.5319 0.5151 8.9020 0.5223 8.8929 0.5297 0.5254 8.9036 0.5264 0.5257 8.9248 0.5421 0.5410 4.3053 9.4055 9.4133 9.4219 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 -0.9116 0.5105 0.5034 0.4737 -0.8722 0.4706 -0.7669 0.5214 0.4681 0.4849 -0.9020 0.4777 -0.8929 0.4703 0.4746 -0.9036 0.4736 0.4743 -0.9248 0.4579 0.4590 0.6947 -0.4055 -0.4133 -0.4219 1.6731 0.7648 0.7739 0.7621 1.6803 0.7639 1.8925 0.7534 0.7759 0.7456 1.6700 0.7977 1.6638 0.7636 0.7892 1.6666 0.8025 0.7601 1.6269 0.7996 0.8133 3.6739 0.9923 0.9812 0.9857 1.6731 0.7648 0.7739 0.7621 1.6803 0.7639 1.8925 0.7534 0.7759 0.7456 1.6700 0.7977 1.6638 0.7636 0.7892 1.6666 0.8025 0.7601 1.6269 0.7996 0.8133 3.6739 0.9923 0.9812 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 0.5221 0.5260 0.5560 0.2420 0.2465 0.7585 0.7629 0.7496 0.1403 0.1902 0.7372 0.8537 0.6299 0.1671 0.7653 0.6978 0.6246 0.7601 0.1770 0.7266 0.6759 0.9595 0.9131 0.8616 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 20 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 -0.009638312 -857.947734045019 12.78514 -11.89270 0.89244 10.39770 -9.58732 0.81038 1.62842 -1.09780 0.53062 1.31709 3.34777 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:.5663,1.7963,1.1895;.9716,1.0588,1.7986;1.2764,2.1018,.4966;1.9932,-.6048,2.0988;1.2118,-.9689,-3.0669;.3806,-1.298,-3.4243;-1.2281,.6496,-.2565;-.1816,1.3641,.6553;1.2054,-1.2775,-2.1546;-2.0763,1.1073,-.2383;1.5015,-.005,2.6716;.7195,-.5313,2.9781;-.6616,-1.3949,3.4423;-.3833,-2.3159,3.4809;-1.2213,-1.347,2.6538;2.1884,2.4909,-.6041;1.6507,2.2115,-1.3924;2.2078,3.454,-.6404;.5348,1.6549,-2.5223;-.1921,1.4681,-1.9116;.8362,.7611,-2.7875;-1.3602,-.8005,-.162;-1.999,-1.336,-1.2832;-.076,-1.3424,-.0487;-2.1192,-1.166,.9819; 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 793.0322491643 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 2.005e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.5663,1.7963,1.1895;.9716,1.0588,1.7986;1.2764,2.1018,.4966;1.9932,-.6048,2.0988;1.2118,-.9689,-3.0669;.3806,-1.298,-3.4243;-1.2281,.6496,-.2565;-.1816,1.3641,.6553;1.2054,-1.2775,-2.1546;-2.0763,1.1073,-.2383;1.5015,-.005,2.6716;.7195,-.5313,2.9781;-.6616,-1.3949,3.4423;-.3833,-2.3159,3.4809;-1.2213,-1.347,2.6538;2.1884,2.4909,-.6041;1.6507,2.2115,-1.3924;2.2078,3.454,-.6404;.5348,1.6549,-2.5223;-.1921,1.4681,-1.9116;.8362,.7611,-2.7875;-1.3602,-.8005,-.162;-1.999,-1.336,-1.2832;-.076,-1.3424,-.0487;-2.1192,-1.166,.9819; 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 1156.9719 GEPOL Surface-area 861.4090 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -858.02090358 793.03224916 -1651.05315274 -2769.24966321 1118.19651047 -0.07173980 -1710.72296635 852.70206277 2.00623763 51.000016632612 51.000016632612 102.000033265224 -54.239551857855 -4.634108863636 -58.873660721491 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 -681.5420 -681.4329 -681.2921 -531.4380 -530.5823 -530.5311 -530.5220 -530.4895 -530.3307 -530.1025 -191.8413 -35.4013 -34.1360 -34.0345 -31.9123 -30.7024 -30.5859 -30.4303 -30.2027 -30.0392 -29.8030 -17.2757 -17.1684 -17.0745 -16.2926 -16.2696 -16.2327 -16.0966 -15.8119 -15.7156 -15.0287 -14.8974 -13.6637 -13.0555 -12.9725 -12.9120 -12.6725 -12.5441 -12.4579 -12.2994 -12.1384 -11.8266 -11.7686 -11.3285 -11.0469 -10.6428 -10.3714 -10.3014 -10.2651 -10.1184 -10.0332 2.9858 3.6664 4.2347 4.5456 4.9945 6.0453 6.0945 6.4542 6.9266 7.5670 8.1209 8.1817 8.6406 9.1891 9.3613 9.6817 10.3813 10.8369 12.5496 13.3047 13.8914 15.1866 21.0816 21.9333 22.2627 23.1737 23.5821 23.9068 23.9770 24.4200 24.9789 25.2659 25.7427 25.9335 26.1120 26.4077 26.7530 27.2132 27.4741 27.6515 28.4501 28.7872 29.1604 29.3918 30.0609 30.3586 30.8228 31.0657 31.6182 31.9509 32.0320 32.2891 32.3917 32.4562 33.0011 33.1993 33.2646 33.7653 33.9065 34.2563 34.8226 35.0852 35.3251 35.7735 36.4892 36.6782 37.3589 37.5324 38.4338 39.2026 40.1204 40.4566 40.7905 42.2779 45.2016 46.3370 46.6020 46.7818 46.9959 47.2433 47.7921 47.8367 47.9813 48.0120 48.1311 48.2700 48.3580 48.4514 48.4967 48.6064 48.8389 49.0089 49.0410 49.0737 49.2434 49.3089 49.6961 50.0823 50.2898 51.2360 51.7341 52.7517 52.8291 53.4209 53.7328 54.1795 55.3271 56.7407 62.6083 64.9742 66.3982 66.6746 67.3166 67.8037 68.1487 68.9141 69.1386 70.7875 72.5567 73.0169 73.2703 74.0378 74.4826 74.7408 75.2405 78.5958 78.7970 84.5297 87.4861 89.0282 89.1482 270.6769 687.5127 689.3510 691.7168 693.4885 695.4414 695.7354 698.4447 890.4456 891.1606 899.0468 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 -0.911529 0.510462 0.503407 0.473678 -0.872129 0.470585 -0.766856 0.521423 0.468035 0.484911 -0.902052 0.477671 -0.892805 0.470311 0.474570 -0.903684 0.473657 0.474289 -0.924675 0.457818 0.459037 0.694638 -0.405564 -0.413335 -0.421862 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 8.9115 0.4895 0.4966 0.5263 8.8721 0.5294 8.7669 0.4786 0.5320 0.5151 8.9021 0.5223 8.8928 0.5297 0.5254 8.9037 0.5263 0.5257 8.9247 0.5422 0.5410 4.3054 9.4056 9.4133 9.4219 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 -0.9115 0.5105 0.5034 0.4737 -0.8721 0.4706 -0.7669 0.5214 0.4680 0.4849 -0.9021 0.4777 -0.8928 0.4703 0.4746 -0.9037 0.4737 0.4743 -0.9247 0.4578 0.4590 0.6946 -0.4056 -0.4133 -0.4219 1.6731 0.7648 0.7739 0.7621 1.6804 0.7639 1.8925 0.7534 0.7760 0.7456 1.6699 0.7977 1.6639 0.7636 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