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:.1059,1.9835,.8921;.6186,1.419,1.578;.7009,2.1194,.0439;1.648,-.2154,1.9668;1.9653,-1.3243,.6566;1.0572,-1.4971,.3713;-1.9299,.608,.2559;-.7176,1.4353,.6235;2.3268,-2.1869,.8887;-2.6907,1.0539,.646;1.3379,.505,2.5604;.6413,.1009,3.0908;2.6246,.0215,-1.7516;2.558,-.4604,-.9085;1.9057,-.3679,-2.2915;1.5086,2.3403,-1.1451;.9031,2.5187,-1.8737;1.9544,1.4791,-1.3827;.4143,-1.0361,-3.047;-.0979,-1.1945,-2.2463;-.0011,-.2625,-3.4403;-1.9311,-.8193,.5482;-1.7402,-1.0861,1.9095;-3.1247,-1.4148,.1308;-.8494,-1.397,-.1717; 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 796.1930893911 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.956e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.1059,1.9835,.8921;.6186,1.419,1.578;.7009,2.1194,.0439;1.648,-.2154,1.9668;1.9653,-1.3243,.6566;1.0572,-1.4971,.3713;-1.9299,.608,.2559;-.7176,1.4353,.6235;2.3268,-2.1869,.8887;-2.6907,1.0539,.646;1.3379,.505,2.5604;.6413,.1009,3.0908;2.6246,.0215,-1.7516;2.558,-.4604,-.9085;1.9057,-.3679,-2.2915;1.5086,2.3403,-1.1451;.9031,2.5187,-1.8737;1.9544,1.4791,-1.3827;.4143,-1.0361,-3.047;-.0979,-1.1945,-2.2463;-.0011,-.2625,-3.4403;-1.9311,-.8193,.5482;-1.7402,-1.0861,1.9095;-3.1247,-1.4148,.1308;-.8494,-1.397,-.1717; 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 1745 GEPOL Volume 1156.4212 GEPOL Surface-area 852.7837 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02340979 796.19308939 -1654.21649918 -2775.09935542 1120.88285624 -0.08124504 -1710.72653542 852.70312563 2.00623932 50.999961079008 50.999961079008 101.999922158015 -54.240705649170 -4.635063166294 -58.875768815464 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 -681.7112 -681.2954 -681.2886 -531.3611 -530.8394 -530.6012 -530.5011 -530.4642 -530.2281 -530.0096 -191.8376 -35.4046 -34.1762 -33.9845 -31.8455 -30.8536 -30.5956 -30.4219 -30.3112 -29.9343 -29.7545 -17.3283 -17.1619 -17.0372 -16.5514 -16.2372 -16.1999 -16.1002 -15.7935 -15.7488 -14.9895 -14.9211 -13.5516 -13.2070 -12.9798 -12.8066 -12.7034 -12.5628 -12.4703 -12.3671 -12.0705 -11.8870 -11.8454 -11.3286 -11.0167 -10.6082 -10.4778 -10.3830 -10.2512 -10.0618 -9.9298 2.7139 3.8016 4.3297 4.5920 4.9792 5.9247 6.3794 6.7260 7.1219 7.3830 8.0503 8.4615 8.6095 9.0196 9.2329 9.7206 10.2534 10.8700 12.4124 13.1504 13.8587 15.0277 20.8299 22.0362 22.6647 22.8169 23.1579 23.7476 24.1571 24.5069 24.8376 25.4034 25.9001 26.1229 26.2958 26.4609 26.8272 27.0858 27.6212 27.8542 28.4172 28.9006 29.2573 29.8521 29.9987 30.5708 30.9829 31.1799 31.3088 31.6873 31.8774 31.9025 32.4586 32.6291 32.6832 33.1017 33.6210 33.9436 34.1207 34.4992 35.0847 35.2581 35.4782 35.8324 36.3047 36.6152 37.2270 37.7309 37.7975 38.2283 39.7968 41.3370 42.2126 42.8337 44.8634 46.4344 46.5826 46.9283 47.0047 47.3418 47.7025 47.8804 47.9497 48.0272 48.0723 48.1599 48.2769 48.4280 48.4867 48.5388 48.7517 48.8367 49.1166 49.1660 49.3386 49.5633 49.9333 50.0403 51.1424 51.2963 51.6740 52.0826 52.7804 53.2421 53.7543 54.2392 54.7505 56.8433 62.4532 65.6115 65.6738 66.6917 67.3802 67.6897 68.4332 68.7274 69.6764 70.6780 72.7412 72.8680 73.1179 73.7359 74.3956 74.7782 75.9027 78.6702 79.3784 83.6318 87.4254 88.9538 89.1686 270.7105 687.8937 689.2168 691.6596 693.9544 695.0952 696.1842 698.5844 890.0358 891.0520 898.5578 -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 -0.915423 0.503017 0.507766 0.477700 -0.869553 0.478133 -0.771479 0.522669 0.482750 0.483859 -0.895906 0.473491 -0.934344 0.457879 0.455523 -0.909180 0.473155 0.474770 -0.879695 0.461383 0.468839 0.695003 -0.412167 -0.407749 -0.420439 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 8.9154 0.4970 0.4922 0.5223 8.8696 0.5219 8.7715 0.4773 0.5173 0.5161 8.8959 0.5265 8.9343 0.5421 0.5445 8.9092 0.5268 0.5252 8.8797 0.5386 0.5312 4.3050 9.4122 9.4077 9.4204 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 -0.9154 0.5030 0.5078 0.4777 -0.8696 0.4781 -0.7715 0.5227 0.4827 0.4839 -0.8959 0.4735 -0.9343 0.4579 0.4555 -0.9092 0.4732 0.4748 -0.8797 0.4614 0.4688 0.6950 -0.4122 -0.4077 -0.4204 1.6657 0.7753 0.7672 0.7932 1.7298 0.7807 1.8714 0.7515 0.7528 0.7451 1.6786 0.7639 1.6198 0.8080 0.8167 1.6564 0.7611 0.8042 1.6659 0.7907 0.7646 3.6690 0.9854 0.9871 0.9855 1.6657 0.7753 0.7672 0.7932 1.7298 0.7807 1.8714 0.7515 0.7528 0.7451 1.6786 0.7639 1.6198 0.8080 0.8167 1.6564 0.7611 0.8042 1.6659 0.7907 0.7646 3.6690 0.9854 0.9871 0.9855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5450 0.5153 0.5350 0.2302 0.2502 0.1393 0.6531 0.6972 0.7520 0.1075 0.2095 0.7372 0.8855 0.7568 0.7016 0.6778 0.1942 0.1391 0.7603 0.6086 0.7401 0.7666 0.9437 0.9561 0.8261 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 4 13 6 7 6 9 6 21 10 11 12 13 12 14 12 17 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009790237 -857.949085244342 18.08904 -17.18963 0.89942 9.44417 -8.60103 0.84314 -5.58260 5.45567 -0.12693 1.23933 3.15013 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:.108,1.9837,.8924;.6227,1.4188,1.5767;.7004,2.1205,.0427;1.6458,-.2154,1.9687;1.9664,-1.3233,.6585;1.0579,-1.4974,.3746;-1.9244,.6056,.2514;-.7158,1.436,.6245;2.329,-2.1852,.8899;-2.6864,1.0527,.6372;1.3388,.506,2.5624;.641,.104,3.0926;2.6225,.0211,-1.7514;2.5558,-.4606,-.9084;1.9024,-.3665,-2.2907;1.5116,2.3417,-1.1438;.9049,2.5227,-1.8708;1.954,1.4796,-1.3838;.4089,-1.0345,-3.0441;-.0994,-1.1982,-2.2417;-.0118,-.2611,-3.4333;-1.93,-.8212,.5439;-1.7378,-1.0893,1.9049;-3.1254,-1.4132,.1273;-.8511,-1.4041,-.1754; 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 796.2672001453 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.955e-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:.108,1.9837,.8924;.6227,1.4188,1.5767;.7004,2.1205,.0427;1.6458,-.2154,1.9687;1.9664,-1.3233,.6585;1.0579,-1.4974,.3746;-1.9244,.6056,.2514;-.7158,1.436,.6245;2.329,-2.1852,.8899;-2.6864,1.0527,.6372;1.3388,.506,2.5624;.641,.104,3.0926;2.6225,.0211,-1.7514;2.5558,-.4606,-.9084;1.9024,-.3665,-2.2907;1.5116,2.3417,-1.1438;.9049,2.5227,-1.8708;1.954,1.4796,-1.3838;.4089,-1.0345,-3.0441;-.0994,-1.1982,-2.2417;-.0118,-.2611,-3.4333;-1.93,-.8212,.5439;-1.7378,-1.0893,1.9049;-3.1254,-1.4132,.1273;-.8511,-1.4041,-.1754; 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 1746 GEPOL Volume 1156.4821 GEPOL Surface-area 852.8728 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -858.02338274 796.26720015 -1654.29058289 -2775.24024284 1120.94965995 -0.08134602 -1710.72839236 852.70500962 2.00623706 50.999959582238 50.999959582238 101.999919164475 -54.241040991524 -4.635100553966 -58.876141545490 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 -681.7121 -681.2897 -681.2868 -531.3629 -530.8409 -530.6031 -530.4983 -530.4500 -530.2353 -530.0107 -191.8357 -35.4064 -34.1746 -33.9825 -31.8488 -30.8568 -30.5938 -30.4149 -30.3137 -29.9414 -29.7553 -17.3319 -17.1623 -17.0392 -16.5537 -16.2369 -16.1984 -16.0924 -15.7956 -15.7499 -14.9901 -14.9221 -13.5514 -13.2062 -12.9810 -12.8061 -12.7038 -12.5639 -12.4719 -12.3648 -12.0726 -11.8822 -11.8444 -11.3262 -11.0188 -10.6096 -10.4816 -10.3827 -10.2455 -10.0657 -9.9308 2.7138 3.8024 4.3298 4.5919 4.9800 5.9273 6.3803 6.7289 7.1204 7.3821 8.0561 8.4610 8.6075 9.0207 9.2339 9.7233 10.2574 10.8700 12.4199 13.1487 13.8694 15.0338 20.8263 22.0414 22.6690 22.8161 23.1585 23.7496 24.1634 24.5107 24.8408 25.4033 25.9061 26.1247 26.2953 26.4647 26.8280 27.0899 27.6156 27.8545 28.4257 28.8995 29.2597 29.8525 30.0022 30.5750 30.9832 31.1861 31.3096 31.6902 31.8743 31.9031 32.4610 32.6283 32.6715 33.0997 33.6241 33.9436 34.1270 34.4929 35.0776 35.2597 35.4788 35.8268 36.3032 36.6212 37.2243 37.7326 37.8011 38.2261 39.7900 41.3461 42.2451 42.8547 44.8536 46.4559 46.5972 46.9235 47.0148 47.3438 47.7002 47.8821 47.9484 48.0318 48.0734 48.1576 48.2765 48.4236 48.4892 48.5398 48.7486 48.8359 49.1141 49.1850 49.3435 49.5703 49.9492 50.0388 51.1423 51.2898 51.6776 52.0759 52.7844 53.2362 53.7500 54.2441 54.7579 56.8462 62.4807 65.6305 65.6648 66.6789 67.3663 67.7041 68.4290 68.7389 69.6825 70.6813 72.7296 72.8845 73.1141 73.7437 74.3812 74.7740 75.9159 78.6786 79.3925 83.6545 87.4166 88.9553 89.1982 270.7238 687.9077 689.2183 691.6715 693.9552 695.1051 696.1908 698.5852 890.0487 891.0507 898.5540 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 -0.915344 0.503040 0.507714 0.477742 -0.869449 0.478221 -0.771306 0.522636 0.482726 0.483935 -0.895895 0.473476 -0.934349 0.457875 0.455532 -0.909137 0.473136 0.474767 -0.879810 0.461221 0.468860 0.694681 -0.412281 -0.407712 -0.420278 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 8.9153 0.4970 0.4923 0.5223 8.8694 0.5218 8.7713 0.4774 0.5173 0.5161 8.8959 0.5265 8.9343 0.5421 0.5445 8.9091 0.5269 0.5252 8.8798 0.5388 0.5311 4.3053 9.4123 9.4077 9.4203 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 -0.9153 0.5030 0.5077 0.4777 -0.8694 0.4782 -0.7713 0.5226 0.4827 0.4839 -0.8959 0.4735 -0.9343 0.4579 0.4555 -0.9091 0.4731 0.4748 -0.8798 0.4612 0.4689 0.6947 -0.4123 -0.4077 -0.4203 1.6657 0.7753 0.7673 0.7931 1.7300 0.7805 1.8717 0.7515 0.7528 0.7450 1.6786 0.7639 1.6198 0.8080 0.8167 1.6565 0.7611 0.8043 1.6657 0.7910 0.7646 3.6694 0.9851 0.9871 0.9857 1.6657 0.7753 0.7673 0.7931 1.7300 0.7805 1.8717 0.7515 0.7528 0.7450 1.6786 0.7639 1.6198 0.8080 0.8167 1.6565 0.7611 0.8043 1.6657 0.7910 0.7646 3.6694 0.9851 0.9871 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 0.5449 0.5153 0.5352 0.2303 0.2503 0.1393 0.6531 0.6973 0.7521 0.1076 0.2094 0.7372 0.8860 0.7569 0.7015 0.6779 0.1943 0.1391 0.7603 0.6086 0.7398 0.7666 0.9435 0.9561 0.8261 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 4 13 6 7 6 9 6 21 10 11 12 13 12 14 12 17 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009791780 -857.949045860292 18.07795 -17.18865 0.88930 9.46868 -8.61685 0.85183 -5.54726 5.42761 -0.11966 1.23725 3.14484 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:.1097,1.9843,.8928;.6233,1.4221,1.5803;.7064,2.127,.0473;1.6494,-.2114,1.9716;1.9681,-1.3216,.6623;1.0601,-1.4967,.3774;-1.9164,.6008,.2415;-.708,1.4316,.618;2.3307,-2.1833,.8934;-2.6799,1.0495,.6218;1.3399,.5087,2.5653;.6426,.104,3.094;2.616,.0206,-1.7519;2.5519,-.4605,-.9083;1.8942,-.3669,-2.2889;1.5151,2.3452,-1.142;.9064,2.5234,-1.8682;1.9564,1.482,-1.3798;.3949,-1.035,-3.0342;-.1128,-1.1945,-2.2304;-.0241,-.261,-3.4252;-1.927,-.8252,.535;-1.7333,-1.0931,1.896;-3.1248,-1.4131,.1197;-.8511,-1.4143,-.1832; 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 796.5427814606 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.949e-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 0.009 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.1097,1.9843,.8928;.6233,1.4221,1.5803;.7064,2.127,.0473;1.6494,-.2114,1.9716;1.9681,-1.3216,.6623;1.0601,-1.4967,.3774;-1.9164,.6008,.2415;-.708,1.4316,.618;2.3307,-2.1833,.8934;-2.6799,1.0495,.6218;1.3399,.5087,2.5653;.6426,.104,3.094;2.616,.0206,-1.7519;2.5519,-.4605,-.9083;1.8942,-.3669,-2.2889;1.5151,2.3452,-1.142;.9064,2.5234,-1.8682;1.9564,1.482,-1.3798;.3949,-1.035,-3.0342;-.1128,-1.1945,-2.2304;-.0241,-.261,-3.4252;-1.927,-.8252,.535;-1.7333,-1.0931,1.896;-3.1248,-1.4131,.1197;-.8511,-1.4143,-.1832; 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 1744 GEPOL Volume 1156.2459 GEPOL Surface-area 852.5052 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -858.02354248 796.54278146 -1654.56632394 -2775.78529512 1121.21897119 -0.08118275 -1710.73038782 852.70684535 2.00623508 50.999959898651 50.999959898651 101.999919797302 -54.241162181575 -4.635123550457 -58.876285732032 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 -681.7175 -681.2914 -681.2859 -531.3645 -530.8423 -530.6035 -530.5018 -530.4543 -530.2312 -530.0113 -191.8343 -35.4105 -34.1771 -33.9825 -31.8511 -30.8587 -30.5929 -30.4119 -30.3149 -29.9443 -29.7560 -17.3344 -17.1639 -17.0407 -16.5537 -16.2369 -16.1986 -16.0916 -15.7954 -15.7496 -14.9924 -14.9242 -13.5532 -13.2079 -12.9867 -12.8094 -12.7036 -12.5691 -12.4751 -12.3642 -12.0747 -11.8799 -11.8466 -11.3271 -11.0207 -10.6096 -10.4815 -10.3825 -10.2445 -10.0656 -9.9304 2.7142 3.8033 4.3333 4.5930 4.9832 5.9332 6.3781 6.7289 7.1177 7.3807 8.0599 8.4628 8.6077 9.0157 9.2304 9.7223 10.2622 10.8976 12.4268 13.1527 13.8836 15.0390 20.8277 22.0455 22.6757 22.8089 23.1480 23.7519 24.1658 24.5109 24.8380 25.4064 25.9074 26.1241 26.2970 26.4687 26.8365 27.0875 27.6046 27.8637 28.4197 28.8994 29.2624 29.8652 30.0182 30.5860 30.9715 31.2050 31.3059 31.6904 31.8793 31.9025 32.4688 32.6190 32.6711 33.0987 33.6190 33.9437 34.1269 34.4818 35.0812 35.2690 35.4751 35.8179 36.2963 36.6188 37.2284 37.7290 37.7976 38.2375 39.7629 41.3538 42.2743 42.8762 44.8491 46.4623 46.6199 46.9213 47.0086 47.3486 47.6980 47.8872 47.9475 48.0285 48.0762 48.1591 48.2730 48.4203 48.4913 48.5401 48.7442 48.8354 49.1135 49.1932 49.3417 49.5647 49.9863 50.0378 51.1455 51.2900 51.6848 52.0760 52.7866 53.2504 53.7523 54.2413 54.7778 56.8543 62.5073 65.6620 65.7037 66.6671 67.3346 67.7185 68.4113 68.7081 69.6596 70.6869 72.7264 72.8784 73.1074 73.7433 74.3936 74.7717 75.9161 78.6636 79.4082 83.6775 87.4270 88.9514 89.2261 270.7335 687.9356 689.2202 691.6916 693.9388 695.1035 696.1798 698.5723 890.0558 891.0479 898.5598 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 -0.915246 0.503088 0.507768 0.477706 -0.869248 0.478148 -0.770933 0.522696 0.482745 0.484046 -0.895797 0.473483 -0.934215 0.457858 0.455483 -0.909128 0.473123 0.474809 -0.880855 0.461452 0.468646 0.694602 -0.412524 -0.407603 -0.420104 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 8.9152 0.4969 0.4922 0.5223 8.8692 0.5219 8.7709 0.4773 0.5173 0.5160 8.8958 0.5265 8.9342 0.5421 0.5445 8.9091 0.5269 0.5252 8.8809 0.5385 0.5314 4.3054 9.4125 9.4076 9.4201 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 -0.9152 0.5031 0.5078 0.4777 -0.8692 0.4781 -0.7709 0.5227 0.4827 0.4840 -0.8958 0.4735 -0.9342 0.4579 0.4555 -0.9091 0.4731 0.4748 -0.8809 0.4615 0.4686 0.6946 -0.4125 -0.4076 -0.4201 1.6660 0.7753 0.7674 0.7932 1.7302 0.7804 1.8722 0.7514 0.7527 0.7449 1.6788 0.7639 1.6198 0.8080 0.8168 1.6566 0.7611 0.8042 1.6645 0.7915 0.7648 3.6693 0.9847 0.9873 0.9863 1.6660 0.7753 0.7674 0.7932 1.7302 0.7804 1.8722 0.7514 0.7527 0.7449 1.6788 0.7639 1.6198 0.8080 0.8168 1.6566 0.7611 0.8042 1.6645 0.7915 0.7648 3.6693 0.9847 0.9873 0.9863 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5448 0.5154 0.5356 0.2303 0.2503 0.1391 0.6533 0.6977 0.7521 0.1076 0.2089 0.7370 0.8871 0.7570 0.7015 0.6781 0.1941 0.1389 0.7603 0.6087 0.7381 0.7668 0.9432 0.9563 0.8251 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 4 13 6 7 6 9 6 21 10 11 12 13 12 14 12 17 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009798985 -857.949115547397 18.06447 -17.16725 0.89722 9.51106 -8.64308 0.86798 -5.47485 5.37312 -0.10173 1.25250 3.18359 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:.118,1.9864,.8945;.6276,1.4299,1.5897;.7214,2.1351,.055;1.6593,-.2023,1.9831;1.9731,-1.3162,.6746;1.0673,-1.4968,.3869;-1.8877,.5839,.2079;-.6894,1.4259,.608;2.339,-2.1767,.9053;-2.6592,1.0378,.5664;1.345,.5176,2.5747;.647,.1099,3.1004;2.5949,.0178,-1.7533;2.5385,-.4596,-.9071;1.8652,-.3681,-2.2807;1.5287,2.3565,-1.1356;.918,2.5368,-1.8596;1.9621,1.4892,-1.3738;.3486,-1.0325,-3.0049;-.1514,-1.1911,-2.1957;-.0722,-.2571,-3.3908;-1.9152,-.8397,.5059;-1.7236,-1.1041,1.8687;-3.1209,-1.4123,.0917;-.8462,-1.4479,-.2074; 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 797.3736137017 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.940e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.118,1.9864,.8945;.6276,1.4299,1.5897;.7214,2.1351,.055;1.6593,-.2023,1.9831;1.9731,-1.3162,.6746;1.0673,-1.4968,.3869;-1.8877,.5839,.2079;-.6894,1.4259,.608;2.339,-2.1767,.9053;-2.6592,1.0378,.5664;1.345,.5176,2.5747;.647,.1099,3.1004;2.5949,.0178,-1.7533;2.5385,-.4596,-.9071;1.8652,-.3681,-2.2807;1.5287,2.3565,-1.1356;.918,2.5368,-1.8596;1.9621,1.4892,-1.3738;.3486,-1.0325,-3.0049;-.1514,-1.1911,-2.1957;-.0722,-.2571,-3.3908;-1.9152,-.8397,.5059;-1.7236,-1.1041,1.8687;-3.1209,-1.4123,.0917;-.8462,-1.4479,-.2074; 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 1746 GEPOL Volume 1155.5550 GEPOL Surface-area 851.6699 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02389311 797.37361370 -1655.39750681 -2777.42583361 1122.02832679 -0.08078954 -1710.72620602 852.70231291 2.00624084 50.999946652929 50.999946652929 101.999893305857 -54.240671004040 -4.635150284244 -58.875821288284 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 -681.7368 -681.3012 -681.2844 -531.3743 -530.8466 -530.6068 -530.5056 -530.4296 -530.2342 -530.0139 -191.8417 -35.4200 -34.1901 -33.9843 -31.8599 -30.8621 -30.5889 -30.3979 -30.3160 -29.9483 -29.7572 -17.3439 -17.1697 -17.0390 -16.5504 -16.2395 -16.1975 -16.0881 -15.7933 -15.7450 -14.9986 -14.9302 -13.5560 -13.2095 -13.0032 -12.8184 -12.7000 -12.5849 -12.4848 -12.3603 -12.0818 -11.8753 -11.8556 -11.3348 -11.0218 -10.6143 -10.4826 -10.3838 -10.2315 -10.0668 -9.9297 2.7189 3.8125 4.3403 4.5911 4.9908 5.9600 6.3720 6.7274 7.1219 7.3722 8.0661 8.4622 8.6135 9.0042 9.2203 9.7262 10.2729 10.9474 12.4252 13.1554 13.9134 15.0330 20.8280 22.0488 22.7046 22.7910 23.1333 23.7643 24.1756 24.5145 24.8449 25.4030 25.9234 26.1188 26.2941 26.4691 26.8736 27.0927 27.5716 27.8820 28.4102 28.8975 29.2745 29.8844 30.0580 30.6299 30.9453 31.2372 31.3350 31.7335 31.8866 31.9117 32.5011 32.6285 32.6614 33.1018 33.6056 33.9398 34.1331 34.4417 35.0879 35.2856 35.4571 35.7856 36.2614 36.6002 37.2060 37.7014 37.7781 38.2373 39.6947 41.3708 42.3695 42.9440 44.8589 46.4325 46.5976 46.9033 46.9946 47.3514 47.6937 47.9047 47.9458 48.0240 48.0878 48.1635 48.2637 48.4005 48.5043 48.5437 48.7394 48.8351 49.1369 49.1722 49.3300 49.5708 50.0037 50.1264 51.1462 51.2936 51.6941 52.1017 52.7865 53.2823 53.7538 54.2340 54.8657 56.8324 62.5356 65.6579 66.0091 66.6357 67.2247 67.7708 68.3639 68.6587 69.6187 70.6658 72.7462 72.8712 73.0969 73.7233 74.3995 74.7561 75.8958 78.6165 79.3828 83.7299 87.4613 88.9113 89.2529 270.7323 688.0451 689.2282 691.7872 693.9096 695.1049 696.1542 698.5360 890.0394 891.0257 898.5565 -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 -0.914604 0.503319 0.507803 0.477786 -0.868964 0.478153 -0.770348 0.522299 0.482780 0.484183 -0.895581 0.473517 -0.933889 0.457751 0.455274 -0.908992 0.473056 0.475033 -0.883905 0.462218 0.467837 0.695903 -0.413027 -0.407649 -0.419953 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 8.9146 0.4967 0.4922 0.5222 8.8690 0.5218 8.7703 0.4777 0.5172 0.5158 8.8956 0.5265 8.9339 0.5422 0.5447 8.9090 0.5269 0.5250 8.8839 0.5378 0.5322 4.3041 9.4130 9.4076 9.4200 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 -0.9146 0.5033 0.5078 0.4778 -0.8690 0.4782 -0.7703 0.5223 0.4828 0.4842 -0.8956 0.4735 -0.9339 0.4578 0.4553 -0.9090 0.4731 0.4750 -0.8839 0.4622 0.4678 0.6959 -0.4130 -0.4076 -0.4200 1.6670 0.7752 0.7674 0.7930 1.7303 0.7801 1.8731 0.7520 0.7527 0.7448 1.6792 0.7636 1.6200 0.8081 0.8171 1.6572 0.7612 0.8038 1.6608 0.7930 0.7656 3.6672 0.9838 0.9875 0.9880 1.6670 0.7752 0.7674 0.7930 1.7303 0.7801 1.8731 0.7520 0.7527 0.7448 1.6792 0.7636 1.6200 0.8081 0.8171 1.6572 0.7612 0.8038 1.6608 0.7930 0.7656 3.6672 0.9838 0.9875 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 0.5445 0.5154 0.5373 0.2305 0.2503 0.1385 0.6538 0.6985 0.7521 0.1075 0.2076 0.7368 0.8894 0.7571 0.7016 0.6787 0.1935 0.1386 0.7604 0.6090 0.7325 0.7676 0.9428 0.9563 0.8207 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 4 13 6 7 6 9 6 21 10 11 12 13 12 14 12 17 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009821341 -857.949180429911 17.99931 -17.09658 0.90273 9.64646 -8.73557 0.91089 -5.23213 5.19794 -0.03418 1.28289 3.26085 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:.1416,1.9899,.8992;.6465,1.4456,1.6079;.7637,2.1618,.0771;1.6726,-.1792,2.0107;1.9867,-1.3015,.7064;1.0869,-1.5003,.4132;-1.8074,.539,.1158;-.6324,1.4023,.5774;2.3657,-2.1567,.9382;-2.6002,1.0085,.4121;1.3543,.5394,2.6017;.6536,.1281,3.1213;2.5368,.0087,-1.7581;2.5055,-.4585,-.9045;1.7793,-.3686,-2.2533;1.5659,2.3862,-1.1189;.948,2.5799,-1.8336;1.9698,1.5058,-1.3646;.2221,-1.0259,-2.9278;-.2493,-1.1747,-2.0976;-.2011,-.2449,-3.2989;-1.8823,-.8783,.4309;-1.7009,-1.1327,1.7984;-3.1072,-1.4128,.0183;-.8303,-1.539,-.2674; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 799.6065882365 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.902e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.1416,1.9899,.8992;.6465,1.4456,1.6079;.7637,2.1618,.0771;1.6726,-.1792,2.0107;1.9867,-1.3015,.7064;1.0869,-1.5003,.4132;-1.8074,.539,.1158;-.6324,1.4023,.5774;2.3657,-2.1567,.9382;-2.6002,1.0085,.4121;1.3543,.5394,2.6017;.6536,.1281,3.1213;2.5368,.0087,-1.7581;2.5055,-.4585,-.9045;1.7793,-.3686,-2.2533;1.5659,2.3862,-1.1189;.948,2.5799,-1.8336;1.9698,1.5058,-1.3646;.2221,-1.0259,-2.9278;-.2493,-1.1747,-2.0976;-.2011,-.2449,-3.2989;-1.8823,-.8783,.4309;-1.7009,-1.1327,1.7984;-3.1072,-1.4128,.0183;-.8303,-1.539,-.2674; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1750 GEPOL Volume 1153.6947 GEPOL Surface-area 850.2222 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02456951 799.60658824 -1657.63115774 -2781.82038520 1124.18922746 -0.08035564 -1710.69939259 852.67482309 2.00627408 50.999920350024 50.999920350024 101.999840700048 -54.237012085819 -4.635129050226 -58.872141136045 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 -681.8237 -681.3272 -681.2910 -531.4042 -530.8593 -530.6167 -530.5159 -530.3573 -530.2530 -530.0298 -191.8815 -35.4518 -34.2350 -33.9951 -31.8744 -30.8681 -30.5791 -30.3597 -30.3033 -29.9398 -29.7540 -17.3613 -17.1706 -17.0208 -16.5439 -16.2467 -16.1858 -16.0975 -15.7802 -15.7207 -15.0165 -14.9307 -13.5665 -13.2096 -13.0493 -12.8463 -12.7008 -12.6352 -12.5101 -12.3525 -12.1039 -11.8826 -11.8520 -11.3615 -11.0312 -10.6236 -10.4934 -10.3815 -10.1869 -10.0738 -9.9332 2.7244 3.8410 4.3470 4.5795 5.0115 6.0111 6.3490 6.7249 7.1500 7.3571 8.0782 8.4396 8.6492 8.9739 9.1743 9.6988 10.2742 11.1405 12.3689 13.1776 13.9610 15.0087 20.8370 22.0690 22.6854 22.7951 23.1036 23.7808 24.1990 24.5105 24.8667 25.3950 25.9629 26.1057 26.2857 26.4624 26.9289 27.0733 27.4761 27.9065 28.4012 28.8516 29.3223 29.8782 30.0899 30.6725 30.8421 31.1820 31.4176 31.8612 31.9115 32.1218 32.5531 32.6363 32.9006 33.1289 33.5984 33.9251 34.1498 34.3473 35.0895 35.3664 35.4204 35.7689 36.1628 36.5612 37.1504 37.6324 37.7388 38.2309 39.4693 41.3271 42.3501 43.0360 44.8199 46.3367 46.4966 46.8698 46.9621 47.3305 47.6776 47.9159 47.9803 48.0142 48.1179 48.1998 48.2497 48.3275 48.5202 48.5782 48.7297 48.8357 49.1051 49.2201 49.3089 49.5738 49.9389 50.3369 51.1158 51.2965 51.6664 52.2341 52.7944 53.3585 53.7380 54.2211 55.1836 56.7540 62.5251 65.6165 66.4587 66.8392 67.2762 67.8821 68.2632 68.5781 69.4967 70.5930 72.6926 72.8288 73.3253 73.6945 74.3403 74.6595 75.7749 78.4540 79.2161 83.8087 87.5229 88.7943 89.2792 270.6350 688.3195 689.2587 692.1962 693.8178 695.1677 696.1168 698.4517 889.9307 890.9900 898.5211 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 -0.913227 0.503678 0.507708 0.477957 -0.868068 0.478407 -0.770183 0.521342 0.482900 0.484434 -0.895080 0.473752 -0.933023 0.457482 0.454429 -0.908217 0.472990 0.475148 -0.894014 0.466592 0.465379 0.702792 -0.412924 -0.407927 -0.422325 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9132 0.4963 0.4923 0.5220 8.8681 0.5216 8.7702 0.4787 0.5171 0.5156 8.8951 0.5262 8.9330 0.5425 0.5456 8.9082 0.5270 0.5249 8.8940 0.5334 0.5346 4.2972 9.4129 9.4079 9.4223 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9132 0.5037 0.5077 0.4780 -0.8681 0.4784 -0.7702 0.5213 0.4829 0.4844 -0.8951 0.4738 -0.9330 0.4575 0.4544 -0.9082 0.4730 0.4751 -0.8940 0.4666 0.4654 0.7028 -0.4129 -0.4079 -0.4223 1.6697 0.7749 0.7677 0.7927 1.7310 0.7788 1.8741 0.7529 0.7526 0.7448 1.6802 0.7630 1.6201 0.8082 0.8181 1.6590 0.7612 0.8033 1.6494 0.7946 0.7680 3.6576 0.9839 0.9882 0.9893 1.6697 0.7749 0.7677 0.7927 1.7310 0.7788 1.8741 0.7529 0.7526 0.7448 1.6802 0.7630 1.6201 0.8082 0.8181 1.6590 0.7612 0.8033 1.6494 0.7946 0.7680 3.6576 0.9839 0.9882 0.9893 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.5434 0.5157 0.5412 0.2314 0.2504 0.1376 0.6544 0.7007 0.7521 0.1070 0.2043 0.7364 0.8931 0.7575 0.7021 0.6796 0.1920 0.1386 0.7605 0.6100 0.7137 0.7701 0.9440 0.9566 0.8038 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 4 13 6 7 6 9 6 21 10 11 12 13 12 14 12 17 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009894834 -857.949022487816 17.81702 -16.90183 0.91519 10.02550 -8.98396 1.04154 -4.60625 4.76024 0.15399 1.39502 3.54586 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:.1277,1.9869,.8957;.6357,1.435,1.5959;.738,2.1433,.0625;1.6654,-.1927,1.9952;1.9787,-1.3103,.6883;1.0759,-1.5005,.3985;-1.8535,.565,.1686;-.6661,1.4156,.5961;2.3523,-2.1674,.9207;-2.6335,1.0257,.4988;1.349,.5272,2.5859;.6504,.1187,3.1102;2.5683,.0133,-1.7556;2.524,-.46,-.9065;1.8257,-.3682,-2.2677;1.5455,2.3685,-1.1278;.9334,2.5588,-1.848;1.964,1.4954,-1.3713;.2954,-1.0275,-2.9757;-.1892,-1.1861,-2.1566;-.1283,-.2488,-3.3508;-1.902,-.8557,.476;-1.7179,-1.1148,1.8409;-3.1134,-1.4147,.06;-.8377,-1.4842,-.2289; 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 798.3828967783 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.923e-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:.1277,1.9869,.8957;.6357,1.435,1.5959;.738,2.1433,.0625;1.6654,-.1927,1.9952;1.9787,-1.3103,.6883;1.0759,-1.5005,.3985;-1.8535,.565,.1686;-.6661,1.4156,.5961;2.3523,-2.1674,.9207;-2.6335,1.0257,.4988;1.349,.5272,2.5859;.6504,.1187,3.1102;2.5683,.0133,-1.7556;2.524,-.46,-.9065;1.8257,-.3682,-2.2677;1.5455,2.3685,-1.1278;.9334,2.5588,-1.848;1.964,1.4954,-1.3713;.2954,-1.0275,-2.9757;-.1892,-1.1861,-2.1566;-.1283,-.2488,-3.3508;-1.902,-.8557,.476;-1.7179,-1.1148,1.8409;-3.1134,-1.4147,.06;-.8377,-1.4842,-.2289; 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 1749 GEPOL Volume 1154.3683 GEPOL Surface-area 850.7381 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02427394 798.38289678 -1656.40717071 -2779.41282922 1123.00565850 -0.08059179 -1710.72691599 852.70264206 2.00624090 50.999933410887 50.999933410887 101.999866821773 -54.240609748137 -4.635272251191 -58.875881999328 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 -681.7507 -681.3146 -681.2919 -531.3881 -530.8514 -530.6112 -530.5104 -530.4029 -530.2431 -530.0204 -191.8545 -35.4324 -34.2045 -33.9937 -31.8732 -30.8637 -30.5882 -30.3846 -30.3169 -29.9540 -29.7602 -17.3541 -17.1723 -17.0379 -16.5480 -16.2458 -16.1970 -16.0930 -15.7932 -15.7436 -15.0079 -14.9327 -13.5627 -13.2083 -13.0219 -12.8289 -12.6976 -12.5998 -12.4964 -12.3588 -12.0902 -11.8725 -11.8625 -11.3455 -11.0291 -10.6199 -10.4871 -10.3841 -10.2164 -10.0724 -9.9333 2.7248 3.8255 4.3482 4.5909 4.9996 5.9861 6.3684 6.7313 7.1364 7.3684 8.0718 8.4602 8.6205 9.0000 9.2131 9.7263 10.2834 11.0276 12.4014 13.1695 13.9367 15.0267 20.8309 22.0551 22.7224 22.7767 23.1207 23.7756 24.1904 24.5252 24.8537 25.3968 25.9433 26.1115 26.2919 26.4620 26.9070 27.0920 27.5382 27.8989 28.4066 28.8864 29.2946 29.8936 30.0836 30.6671 30.9215 31.2194 31.3947 31.8252 31.9019 31.9443 32.5347 32.6490 32.6819 33.0983 33.6002 33.9302 34.1373 34.4058 35.1008 35.3094 35.4391 35.7675 36.2199 36.5835 37.1858 37.6790 37.7610 38.2382 39.6255 41.3684 42.4235 43.0006 44.8405 46.4153 46.5599 46.8803 46.9784 47.3500 47.6940 47.9160 47.9544 48.0200 48.1039 48.1684 48.2557 48.3704 48.5146 48.5521 48.7369 48.8358 49.1591 49.1885 49.3209 49.5757 49.9748 50.2243 51.1367 51.2942 51.6943 52.1436 52.7909 53.3132 53.7472 54.2393 54.9861 56.8057 62.5379 65.6437 66.3941 66.6246 67.1156 67.8404 68.3361 68.6439 69.5969 70.6492 72.7612 72.8747 73.1220 73.7157 74.3876 74.7463 75.8852 78.5815 79.3642 83.7606 87.4955 88.8856 89.2730 270.7129 688.1582 689.2412 691.9433 693.8823 695.1255 696.1541 698.5211 890.0094 891.0191 898.5541 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 -0.914112 0.503496 0.507711 0.477916 -0.868777 0.478217 -0.770477 0.521987 0.482822 0.484193 -0.895367 0.473670 -0.933709 0.457654 0.454978 -0.908798 0.473065 0.475203 -0.887512 0.463706 0.466929 0.697781 -0.412619 -0.407460 -0.420498 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 8.9141 0.4965 0.4923 0.5221 8.8688 0.5218 8.7705 0.4780 0.5172 0.5158 8.8954 0.5263 8.9337 0.5423 0.5450 8.9088 0.5269 0.5248 8.8875 0.5363 0.5331 4.3022 9.4126 9.4075 9.4205 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 -0.9141 0.5035 0.5077 0.4779 -0.8688 0.4782 -0.7705 0.5220 0.4828 0.4842 -0.8954 0.4737 -0.9337 0.4577 0.4550 -0.9088 0.4731 0.4752 -0.8875 0.4637 0.4669 0.6978 -0.4126 -0.4075 -0.4205 1.6679 0.7750 0.7676 0.7928 1.7303 0.7797 1.8731 0.7523 0.7527 0.7448 1.6796 0.7633 1.6198 0.8082 0.8175 1.6578 0.7612 0.8035 1.6569 0.7940 0.7665 3.6644 0.9843 0.9881 0.9889 1.6679 0.7750 0.7676 0.7928 1.7303 0.7797 1.8731 0.7523 0.7527 0.7448 1.6796 0.7633 1.6198 0.8082 0.8175 1.6578 0.7612 0.8035 1.6569 0.7940 0.7665 3.6644 0.9843 0.9881 0.9889 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5439 0.5154 0.5391 0.2310 0.2506 0.1381 0.6539 0.6992 0.7521 0.1073 0.2061 0.7367 0.8908 0.7572 0.7019 0.6787 0.1930 0.1390 0.7604 0.6092 0.7255 0.7686 0.9438 0.9568 0.8144 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 4 13 6 7 6 9 6 21 10 11 12 13 12 14 12 17 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009851670 -857.949231163416 17.92603 -17.01675 0.90928 9.80212 -8.83968 0.96243 -4.97827 5.02498 0.04671 1.32486 3.36753 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:.1321,1.9867,.8959;.6394,1.4372,1.5989;.746,2.1467,.0659;1.6715,-.1873,2.0026;1.982,-1.3074,.696;1.0805,-1.5042,.4062;-1.8355,.5545,.1474;-.6546,1.4099,.59;2.3612,-2.1617,.9298;-2.6204,1.0198,.4597;1.3523,.5329,2.5915;.6537,.124,3.1154;2.5531,.0103,-1.7577;2.5156,-.4611,-.9072;1.8033,-.3683,-2.2614;1.5553,2.3741,-1.1228;.9437,2.573,-1.8413;1.9643,1.4975,-1.3703;.2672,-1.023,-2.9624;-.2064,-1.1848,-2.1369;-.1598,-.2415,-3.328;-1.8961,-.8645,.4609;-1.7186,-1.1196,1.827;-3.1094,-1.4171,.0421;-.8327,-1.5037,-.2374; 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 798.8362865488 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.914e-02 Time for diagonalization 0.014 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 0.028 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.1321,1.9867,.8959;.6394,1.4372,1.5989;.746,2.1467,.0659;1.6715,-.1873,2.0026;1.982,-1.3074,.696;1.0805,-1.5042,.4062;-1.8355,.5545,.1474;-.6546,1.4099,.59;2.3612,-2.1617,.9298;-2.6204,1.0198,.4597;1.3523,.5329,2.5915;.6537,.124,3.1154;2.5531,.0103,-1.7577;2.5156,-.4611,-.9072;1.8033,-.3683,-2.2614;1.5553,2.3741,-1.1228;.9437,2.573,-1.8413;1.9643,1.4975,-1.3703;.2672,-1.023,-2.9624;-.2064,-1.1848,-2.1369;-.1598,-.2415,-3.328;-1.8961,-.8645,.4609;-1.7186,-1.1196,1.827;-3.1094,-1.4171,.0421;-.8327,-1.5037,-.2374; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1750 GEPOL Volume 1153.7622 GEPOL Surface-area 850.3445 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -858.02443589 798.83628655 -1656.86072243 -2780.30986295 1123.44914052 -0.08051331 -1710.72478266 852.70034677 2.00624380 50.999925005725 50.999925005725 101.999850011450 -54.240293043936 -4.635320190545 -58.875613234481 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 -681.7729 -681.3198 -681.2928 -531.3899 -530.8510 -530.6130 -530.5105 -530.3934 -530.2395 -530.0202 -191.8598 -35.4402 -34.2138 -33.9988 -31.8763 -30.8623 -30.5869 -30.3775 -30.3149 -29.9511 -29.7597 -17.3582 -17.1710 -17.0347 -16.5450 -16.2504 -16.1973 -16.0961 -15.7930 -15.7421 -15.0128 -14.9338 -13.5646 -13.2058 -13.0305 -12.8344 -12.6954 -12.6081 -12.5005 -12.3575 -12.0931 -11.8743 -11.8629 -11.3511 -11.0297 -10.6218 -10.4869 -10.3838 -10.2091 -10.0725 -9.9346 2.7270 3.8312 4.3522 4.5890 5.0034 5.9949 6.3668 6.7349 7.1451 7.3667 8.0685 8.4558 8.6245 8.9997 9.2103 9.7260 10.2873 11.0721 12.3860 13.1797 13.9477 15.0266 20.8360 22.0605 22.7201 22.7802 23.1165 23.7807 24.1983 24.5260 24.8560 25.3932 25.9501 26.1050 26.2919 26.4548 26.9162 27.0930 27.5205 27.9079 28.4052 28.8768 29.3050 29.8945 30.0854 30.6838 30.9113 31.2020 31.4071 31.8484 31.9054 31.9983 32.5454 32.6444 32.7263 33.0969 33.5991 33.9244 34.1379 34.3912 35.1062 35.3213 35.4328 35.7619 36.1933 36.5753 37.1750 37.6717 37.7501 38.2395 39.5933 41.3627 42.4352 43.0228 44.8291 46.4100 46.5382 46.8705 46.9728 47.3481 47.6966 47.9190 47.9634 48.0194 48.1108 48.1749 48.2518 48.3572 48.5188 48.5602 48.7385 48.8371 49.1570 49.2230 49.3194 49.5834 49.9618 50.2602 51.1283 51.2961 51.6900 52.1644 52.7909 53.3255 53.7408 54.2378 55.0508 56.7923 62.5346 65.6348 66.4957 66.7078 67.0594 67.8688 68.3209 68.6422 69.5898 70.6423 72.7569 72.8732 73.1471 73.7081 74.3820 74.7477 75.8835 78.5630 79.3570 83.7730 87.5141 88.8768 89.2814 270.7021 688.2093 689.2476 692.0271 693.8724 695.1324 696.1640 698.5180 889.9823 891.0237 898.5513 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 -0.913857 0.503539 0.507579 0.477973 -0.868647 0.478245 -0.770563 0.521801 0.482770 0.484116 -0.895228 0.473775 -0.933582 0.457523 0.454889 -0.908680 0.473055 0.475270 -0.889294 0.464547 0.466607 0.698794 -0.412088 -0.407178 -0.421366 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 8.9139 0.4965 0.4924 0.5220 8.8686 0.5218 8.7706 0.4782 0.5172 0.5159 8.8952 0.5262 8.9336 0.5425 0.5451 8.9087 0.5269 0.5247 8.8893 0.5355 0.5334 4.3012 9.4121 9.4072 9.4214 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 -0.9139 0.5035 0.5076 0.4780 -0.8686 0.4782 -0.7706 0.5218 0.4828 0.4841 -0.8952 0.4738 -0.9336 0.4575 0.4549 -0.9087 0.4731 0.4753 -0.8893 0.4645 0.4666 0.6988 -0.4121 -0.4072 -0.4214 1.6683 0.7750 0.7678 0.7927 1.7303 0.7795 1.8731 0.7526 0.7527 0.7449 1.6799 0.7631 1.6197 0.8083 0.8177 1.6580 0.7612 0.8034 1.6550 0.7943 0.7668 3.6629 0.9850 0.9887 0.9884 1.6683 0.7750 0.7678 0.7927 1.7303 0.7795 1.8731 0.7526 0.7527 0.7449 1.6799 0.7631 1.6197 0.8083 0.8177 1.6580 0.7612 0.8034 1.6550 0.7943 0.7668 3.6629 0.9850 0.9887 0.9884 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5437 0.5154 0.5399 0.2313 0.2508 0.1379 0.6541 0.6996 0.7521 0.1071 0.2055 0.7368 0.8912 0.7573 0.7021 0.6785 0.1929 0.1394 0.7605 0.6092 0.7219 0.7689 0.9449 0.9573 0.8105 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 4 13 6 7 6 9 6 21 10 11 12 13 12 14 12 17 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009865413 -857.949246539362 17.89763 -16.98231 0.91532 9.88675 -8.89648 0.99026 -4.84843 4.93921 0.09078 1.35155 3.43536 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:.1321,1.9867,.8959;.6394,1.4372,1.5989;.746,2.1467,.0659;1.6715,-.1873,2.0026;1.982,-1.3074,.696;1.0805,-1.5042,.4062;-1.8355,.5545,.1474;-.6546,1.4099,.59;2.3612,-2.1617,.9298;-2.6204,1.0198,.4597;1.3523,.5329,2.5915;.6537,.124,3.1154;2.5531,.0103,-1.7577;2.5156,-.4611,-.9072;1.8033,-.3683,-2.2614;1.5553,2.3741,-1.1228;.9437,2.573,-1.8413;1.9643,1.4975,-1.3703;.2672,-1.023,-2.9624;-.2064,-1.1848,-2.1369;-.1598,-.2415,-3.328;-1.8961,-.8645,.4609;-1.7186,-1.1196,1.827;-3.1094,-1.4171,.0421;-.8327,-1.5037,-.2374; 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 798.8362865488 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.914e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.1321,1.9867,.8959;.6394,1.4372,1.5989;.746,2.1467,.0659;1.6715,-.1873,2.0026;1.982,-1.3074,.696;1.0805,-1.5042,.4062;-1.8355,.5545,.1474;-.6546,1.4099,.59;2.3612,-2.1617,.9298;-2.6204,1.0198,.4597;1.3523,.5329,2.5915;.6537,.124,3.1154;2.5531,.0103,-1.7577;2.5156,-.4611,-.9072;1.8033,-.3683,-2.2614;1.5553,2.3741,-1.1228;.9437,2.573,-1.8413;1.9643,1.4975,-1.3703;.2672,-1.023,-2.9624;-.2064,-1.1848,-2.1369;-.1598,-.2415,-3.328;-1.8961,-.8645,.4609;-1.7186,-1.1196,1.827;-3.1094,-1.4171,.0421;-.8327,-1.5037,-.2374; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1750 GEPOL Volume 1153.7622 GEPOL Surface-area 850.3445 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -858.02443520 798.83628655 -1656.86072175 -2780.30944668 1123.44872493 -0.08051242 -1710.72484653 852.70041133 2.00624372 50.999925009849 50.999925009849 101.999850019697 -54.240290226603 -4.635319464018 -58.875609690621 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 -681.7939 -681.3178 -681.2906 -531.3895 -530.8466 -530.6130 -530.5038 -530.3971 -530.2261 -530.0203 -191.8579 -35.4429 -34.2179 -33.9978 -31.8760 -30.8611 -30.5860 -30.3780 -30.3140 -29.9468 -29.7593 -17.3583 -17.1709 -17.0345 -16.5441 -16.2500 -16.1957 -16.0969 -15.7930 -15.7412 -15.0132 -14.9357 -13.5635 -13.2052 -13.0302 -12.8361 -12.6961 -12.6106 -12.4998 -12.3578 -12.0935 -11.8745 -11.8655 -11.3521 -11.0268 -10.6208 -10.4860 -10.3825 -10.2100 -10.0686 -9.9343 2.7270 3.8312 4.3528 4.5894 5.0036 5.9947 6.3670 6.7352 7.1447 7.3670 8.0689 8.4562 8.6247 8.9997 9.2109 9.7267 10.2876 11.0720 12.3868 13.1805 13.9485 15.0270 20.8363 22.0606 22.7202 22.7802 23.1168 23.7813 24.1987 24.5261 24.8564 25.3939 25.9499 26.1053 26.2922 26.4552 26.9163 27.0935 27.5206 27.9089 28.4053 28.8771 29.3057 29.8952 30.0855 30.6842 30.9115 31.2028 31.4073 31.8487 31.9060 31.9973 32.5452 32.6456 32.7256 33.0969 33.5999 33.9245 34.1379 34.3904 35.1053 35.3215 35.4328 35.7616 36.1932 36.5747 37.1749 37.6716 37.7500 38.2397 39.5943 41.3628 42.4342 43.0210 44.8295 46.4100 46.5376 46.8707 46.9729 47.3487 47.6975 47.9194 47.9641 48.0199 48.1111 48.1758 48.2522 48.3592 48.5193 48.5598 48.7387 48.8370 49.1563 49.2246 49.3195 49.5843 49.9621 50.2602 51.1279 51.2978 51.6907 52.1641 52.7918 53.3257 53.7411 54.2383 55.0512 56.7930 62.5367 65.6355 66.4954 66.7074 67.0604 67.8697 68.3214 68.6433 69.5901 70.6437 72.7579 72.8742 73.1469 73.7086 74.3827 74.7476 75.8847 78.5634 79.3579 83.7750 87.5142 88.8773 89.2798 270.7037 688.2101 689.2496 692.0274 693.8782 695.1376 696.1665 698.5195 889.9702 891.0251 898.5474 -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 -0.913874 0.503540 0.507568 0.477970 -0.868579 0.478230 -0.770363 0.521773 0.482751 0.484045 -0.895230 0.473777 -0.933589 0.457520 0.454889 -0.908593 0.473027 0.475239 -0.889343 0.464596 0.466611 0.698859 -0.412077 -0.407172 -0.421573 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 8.9139 0.4965 0.4924 0.5220 8.8686 0.5218 8.7704 0.4782 0.5172 0.5160 8.8952 0.5262 8.9336 0.5425 0.5451 8.9086 0.5270 0.5248 8.8893 0.5354 0.5334 4.3011 9.4121 9.4072 9.4216 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 -0.9139 0.5035 0.5076 0.4780 -0.8686 0.4782 -0.7704 0.5218 0.4828 0.4840 -0.8952 0.4738 -0.9336 0.4575 0.4549 -0.9086 0.4730 0.4752 -0.8893 0.4646 0.4666 0.6989 -0.4121 -0.4072 -0.4216 1.6682 0.7750 0.7678 0.7928 1.7304 0.7795 1.8734 0.7526 0.7527 0.7449 1.6799 0.7631 1.6197 0.8083 0.8177 1.6581 0.7612 0.8034 1.6549 0.7942 0.7668 3.6628 0.9850 0.9887 0.9881 1.6682 0.7750 0.7678 0.7928 1.7304 0.7795 1.8734 0.7526 0.7527 0.7449 1.6799 0.7631 1.6197 0.8083 0.8177 1.6581 0.7612 0.8034 1.6549 0.7942 0.7668 3.6628 0.9850 0.9887 0.9881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5437 0.5154 0.5399 0.2313 0.2508 0.1379 0.6541 0.6997 0.7521 0.1072 0.2056 0.7368 0.8913 0.7573 0.7021 0.6785 0.1929 0.1394 0.7605 0.6092 0.7219 0.7689 0.9449 0.9573 0.8103 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 4 13 6 7 6 9 6 21 10 11 12 13 12 14 12 17 14 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009865413 -857.949245856997 17.89763 -16.98246 0.91517 9.88675 -8.89626 0.99049 -4.84843 4.93938 0.09095 1.35162 3.43555