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:.9411,.6217,1.8177;.9576,-.3717,2.1112;1.7574,.7792,1.1775;-.7005,2.2591,-.7197;1.2206,-2.7013,-.0956;.627,-2.0803,-.536;-1.2076,.9052,.3956;.0995,.7462,1.2723;.7852,-3.5554,-.1869;-1.8659,1.3015,.9794;-.3466,2.89,-1.3754;-.9647,2.8418,-2.112;.964,-1.8223,2.4304;.0588,-2.0427,2.6811;1.0784,-2.2226,1.5318;2.8671,.9647,.2798;2.478,1.1018,-.6286;3.3042,1.7944,.5029;1.7425,1.3152,-2.0864;1.3131,.4724,-2.2677;.9956,1.9239,-1.876;-1.7281,-.2777,-.3007;-2.8988,.0317,-.9948;-.7471,-.7035,-1.2235;-1.9766,-1.3262,.5942; 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 805.1052699263 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 1.970e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.022 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:.9411,.6217,1.8177;.9576,-.3717,2.1112;1.7574,.7792,1.1775;-.7005,2.2591,-.7197;1.2206,-2.7013,-.0956;.627,-2.0803,-.536;-1.2076,.9052,.3956;.0995,.7462,1.2723;.7852,-3.5554,-.1869;-1.8659,1.3015,.9794;-.3466,2.89,-1.3754;-.9647,2.8418,-2.112;.964,-1.8223,2.4304;.0588,-2.0427,2.6811;1.0784,-2.2226,1.5318;2.8671,.9647,.2798;2.478,1.1018,-.6286;3.3042,1.7944,.5029;1.7425,1.3152,-2.0864;1.3131,.4724,-2.2677;.9956,1.9239,-1.876;-1.7281,-.2777,-.3007;-2.8988,.0317,-.9948;-.7471,-.7035,-1.2235;-1.9766,-1.3262,.5942; 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 1780 GEPOL Volume 1155.4403 GEPOL Surface-area 860.8074 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02277651 805.10526993 -1663.12804643 -2793.26969147 1130.14164504 -0.07364187 -1710.72971452 852.70693801 2.00623407 50.999999504235 50.999999504235 101.999999008470 -54.241631372917 -4.635846085639 -58.877477458556 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 -681.5826 -681.3243 -681.2986 -531.4114 -530.5901 -530.5524 -530.5457 -530.4597 -530.2356 -530.1933 -191.8586 -35.3977 -34.1281 -34.0129 -31.9056 -30.7295 -30.5692 -30.3799 -30.2478 -29.9791 -29.8223 -17.3056 -17.1091 -17.0620 -16.3317 -16.2817 -16.1653 -16.0710 -15.9130 -15.7401 -15.0109 -14.9247 -13.6612 -13.1671 -12.9981 -12.7924 -12.6338 -12.5640 -12.4490 -12.2805 -12.1196 -11.8297 -11.7757 -11.3133 -11.0670 -10.6427 -10.3938 -10.3300 -10.1571 -10.0940 -10.0706 2.8634 3.7934 4.3379 4.5685 5.0257 5.3445 6.5709 6.6671 7.3018 7.9223 7.9734 8.3902 8.5152 8.7937 9.4871 9.8393 10.4117 10.8931 12.3461 13.1811 13.9632 15.1595 21.2013 21.7253 22.1868 23.0222 23.4885 23.7246 24.0220 24.3402 25.0107 25.4286 25.8249 26.0868 26.2650 26.3465 26.7719 27.2127 27.4612 27.9736 28.5655 28.7548 28.9952 29.3952 30.0531 30.6310 31.2049 31.5575 31.6649 31.8867 32.0662 32.1838 32.4052 32.5844 32.7330 33.0436 33.4003 33.8217 34.0256 34.2465 34.5138 35.2824 35.6733 36.1080 36.7709 36.9096 37.1064 37.6401 37.9099 38.2698 39.6105 40.0213 41.5820 42.1381 45.3581 46.3351 46.5815 46.8709 46.9604 47.5507 47.7735 47.8869 47.9672 47.9790 48.1399 48.1763 48.3799 48.4119 48.5224 48.7046 48.7152 48.8991 48.9858 49.1709 49.2406 49.4093 49.7092 50.0654 50.3121 51.1396 51.8001 52.2063 52.5981 53.3843 53.7182 54.1671 55.8179 56.7198 62.3003 66.0537 66.4252 67.1584 67.4985 67.9500 68.6239 68.8355 69.1078 70.6423 72.5963 72.8842 73.6892 74.0308 74.7196 74.8868 75.8312 78.3043 79.5492 84.3685 87.6448 88.9053 89.2106 270.5819 688.3980 689.4248 691.2997 694.8419 695.3990 695.9963 698.5089 890.4622 891.2716 899.2283 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 -0.911626 0.505390 0.507702 0.477616 -0.884505 0.471087 -0.774660 0.520252 0.472089 0.488588 -0.905983 0.463377 -0.899532 0.473723 0.475891 -0.907230 0.478386 0.475735 -0.912006 0.458746 0.462234 0.699575 -0.404428 -0.417961 -0.412460 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 0.4946 0.4923 0.5224 8.8845 0.5289 8.7747 0.4797 0.5279 0.5114 8.9060 0.5366 8.8995 0.5263 0.5241 8.9072 0.5216 0.5243 8.9120 0.5413 0.5378 4.3004 9.4044 9.4180 9.4125 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 0.5054 0.5077 0.4776 -0.8845 0.4711 -0.7747 0.5203 0.4721 0.4886 -0.9060 0.4634 -0.8995 0.4737 0.4759 -0.9072 0.4784 0.4757 -0.9120 0.4587 0.4622 0.6996 -0.4044 -0.4180 -0.4125 1.6737 0.7710 0.7659 0.7903 1.6717 0.7874 1.8923 0.7556 0.7621 0.7420 1.6475 0.7700 1.6739 0.7628 0.7986 1.6611 0.7987 0.7588 1.6394 0.7808 0.8139 3.6682 0.9941 0.9847 0.9843 1.6737 0.7710 0.7659 0.7903 1.6717 0.7874 1.8923 0.7556 0.7621 0.7420 1.6475 0.7700 1.6739 0.7628 0.7986 1.6611 0.7987 0.7588 1.6394 0.7808 0.8139 3.6682 0.9941 0.9847 0.9843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5300 0.5100 0.5625 0.2416 0.2547 0.1131 0.6723 0.7162 0.7637 0.1620 0.1866 0.7341 0.8119 0.7708 0.1629 0.7579 0.6353 0.6114 0.7583 0.1861 0.7647 0.6507 0.9628 0.8657 0.9442 0 1 0 2 0 7 1 12 2 15 3 6 3 10 4 5 4 8 4 14 6 7 6 9 6 21 10 11 10 20 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009984638 -857.949424392786 16.74838 -16.21250 0.53588 5.01983 -4.74282 0.27701 4.07791 -2.99643 1.08148 1.23835 3.14763 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:.9443,.6224,1.8164;.957,-.3703,2.112;1.7622,.7777,1.177;-.7032,2.256,-.7204;1.2217,-2.7016,-.0951;.634,-2.0781,-.5409;-1.2078,.8998,.3976;.1036,.747,1.269;.7774,-3.5517,-.1796;-1.8669,1.296,.9804;-.3462,2.8892,-1.372;-.9659,2.8481,-2.1075;.966,-1.8215,2.4306;.0634,-2.042,2.689;1.0731,-2.2217,1.5315;2.8699,.9663,.2774;2.4797,1.1023,-.6306;3.3036,1.7981,.4993;1.7417,1.3118,-2.0886;1.3072,.4689,-2.2568;1.0002,1.9253,-1.8745;-1.73,-.2794,-.304;-2.8987,.035,-1.0005;-.7453,-.7017,-1.2236;-1.987,-1.3308,.5842; 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 804.9299613458 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 1.973e-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:.9443,.6224,1.8164;.957,-.3703,2.112;1.7622,.7777,1.177;-.7032,2.256,-.7204;1.2217,-2.7016,-.0951;.634,-2.0781,-.5409;-1.2078,.8998,.3976;.1036,.747,1.269;.7774,-3.5517,-.1796;-1.8669,1.296,.9804;-.3462,2.8892,-1.372;-.9659,2.8481,-2.1075;.966,-1.8215,2.4306;.0634,-2.042,2.689;1.0731,-2.2217,1.5315;2.8699,.9663,.2774;2.4797,1.1023,-.6306;3.3036,1.7981,.4993;1.7417,1.3118,-2.0886;1.3072,.4689,-2.2568;1.0002,1.9253,-1.8745;-1.73,-.2794,-.304;-2.8987,.035,-1.0005;-.7453,-.7017,-1.2236;-1.987,-1.3308,.5842; 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 1774 GEPOL Volume 1155.5103 GEPOL Surface-area 860.7698 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02281703 804.92996135 -1662.95277837 -2792.90669042 1129.95391205 -0.07383409 -1710.73055953 852.70774250 2.00623317 50.999994241531 50.999994241531 101.999988483061 -54.241541109019 -4.635786409181 -58.877327518200 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 -681.5839 -681.3190 -681.3006 -531.4148 -530.5880 -530.5551 -530.5494 -530.4575 -530.2401 -530.1998 -191.8563 -35.3990 -34.1320 -34.0103 -31.9040 -30.7317 -30.5721 -30.3796 -30.2494 -29.9793 -29.8267 -17.3041 -17.1096 -17.0606 -16.3295 -16.2794 -16.1689 -16.0675 -15.9170 -15.7399 -15.0083 -14.9253 -13.6637 -13.1645 -12.9947 -12.7900 -12.6369 -12.5654 -12.4488 -12.2852 -12.1262 -11.8285 -11.7779 -11.3120 -11.0697 -10.6437 -10.3950 -10.3323 -10.1573 -10.0951 -10.0736 2.8579 3.7932 4.3368 4.5668 5.0251 5.3461 6.5751 6.6713 7.3011 7.9216 7.9675 8.3837 8.5249 8.7779 9.4769 9.8278 10.4076 10.9015 12.3405 13.2061 13.9435 15.1596 21.1971 21.7159 22.1843 23.0149 23.4869 23.7345 24.0249 24.3481 25.0057 25.4254 25.8257 26.0962 26.2741 26.3497 26.7822 27.2272 27.4466 27.9806 28.5814 28.7550 28.9877 29.3978 30.0576 30.6170 31.2051 31.5568 31.6596 31.8653 32.0692 32.1757 32.4027 32.5854 32.7265 33.0406 33.4026 33.8196 34.0293 34.2109 34.5030 35.2783 35.6493 36.1161 36.7498 36.9063 37.1122 37.6411 37.9071 38.3289 39.6200 40.0484 41.5967 42.1529 45.3529 46.3673 46.5715 46.8637 46.9586 47.5492 47.7788 47.8792 47.9630 47.9727 48.1395 48.1719 48.3740 48.4140 48.5255 48.6978 48.7118 48.8977 48.9837 49.1965 49.2469 49.4068 49.7011 50.0627 50.2846 51.1368 51.7879 52.2016 52.6071 53.3752 53.7192 54.1666 55.8268 56.7112 62.3039 66.0458 66.4105 67.1754 67.5125 67.9371 68.6423 68.8279 69.1065 70.6172 72.5849 72.8647 73.6646 74.0122 74.7256 74.8816 75.8036 78.2946 79.5373 84.3525 87.6352 88.9292 89.2077 270.5956 688.3792 689.4185 691.2954 694.8221 695.4015 695.9857 698.4961 890.4629 891.2727 899.2243 -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 -0.911602 0.505390 0.507806 0.477517 -0.884215 0.471042 -0.774626 0.520143 0.472123 0.488408 -0.905957 0.463286 -0.899590 0.473792 0.475821 -0.907045 0.478238 0.475758 -0.911883 0.458701 0.462210 0.699163 -0.405093 -0.417589 -0.411797 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 0.4946 0.4922 0.5225 8.8842 0.5290 8.7746 0.4799 0.5279 0.5116 8.9060 0.5367 8.8996 0.5262 0.5242 8.9070 0.5218 0.5242 8.9119 0.5413 0.5378 4.3008 9.4051 9.4176 9.4118 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 0.5054 0.5078 0.4775 -0.8842 0.4710 -0.7746 0.5201 0.4721 0.4884 -0.9060 0.4633 -0.8996 0.4738 0.4758 -0.9070 0.4782 0.4758 -0.9119 0.4587 0.4622 0.6992 -0.4051 -0.4176 -0.4118 1.6738 0.7711 0.7658 0.7903 1.6721 0.7873 1.8921 0.7556 0.7620 0.7421 1.6474 0.7701 1.6737 0.7626 0.7987 1.6614 0.7989 0.7587 1.6397 0.7811 0.8139 3.6687 0.9931 0.9851 0.9852 1.6738 0.7711 0.7658 0.7903 1.6721 0.7873 1.8921 0.7556 0.7620 0.7421 1.6474 0.7701 1.6737 0.7626 0.7987 1.6614 0.7989 0.7587 1.6397 0.7811 0.8139 3.6687 0.9931 0.9851 0.9852 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.5302 0.5098 0.5626 0.2414 0.2547 0.1128 0.6726 0.7167 0.7637 0.1621 0.1864 0.7343 0.8121 0.7710 0.1622 0.7580 0.6353 0.6116 0.7583 0.1862 0.7643 0.6514 0.9618 0.8658 0.9456 0 1 0 2 0 7 1 12 2 15 3 6 3 10 4 5 4 8 4 14 6 7 6 9 6 21 10 11 10 20 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009982585 -857.949507006837 16.76140 -16.22974 0.53167 5.03348 -4.74364 0.28985 4.12847 -3.02257 1.10591 1.26084 3.20479 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:.954,.625,1.8099;.9743,-.3651,2.1111;1.7671,.7858,1.1646;-.7024,2.251,-.7139;1.2223,-2.7024,-.0908;.6536,-2.0708,-.5516;-1.2093,.8801,.4009;.1079,.7372,1.2658;.75,-3.5398,-.1556;-1.8694,1.2763,.9826;-.3424,2.8918,-1.3561;-.9682,2.8666,-2.0873;.9722,-1.8169,2.435;.0747,-2.0385,2.7074;1.0699,-2.2158,1.5348;2.8806,.9732,.273;2.4905,1.1025,-.6356;3.3036,1.8118,.4901;1.7376,1.3005,-2.0909;1.2961,.454,-2.2244;1.0035,1.9208,-1.8752;-1.7395,-.2848,-.319;-2.9014,.0486,-1.0224;-.7475,-.7006,-1.2314;-2.0241,-1.3442,.5491; 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 804.0733804700 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 1.978e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.954,.625,1.8099;.9743,-.3651,2.1111;1.7671,.7858,1.1646;-.7024,2.251,-.7139;1.2223,-2.7024,-.0908;.6536,-2.0708,-.5516;-1.2093,.8801,.4009;.1079,.7372,1.2658;.75,-3.5398,-.1556;-1.8694,1.2763,.9826;-.3424,2.8918,-1.3561;-.9682,2.8666,-2.0873;.9722,-1.8169,2.435;.0747,-2.0385,2.7074;1.0699,-2.2158,1.5348;2.8806,.9732,.273;2.4905,1.1025,-.6356;3.3036,1.8118,.4901;1.7376,1.3005,-2.0909;1.2961,.454,-2.2244;1.0035,1.9208,-1.8752;-1.7395,-.2848,-.319;-2.9014,.0486,-1.0224;-.7475,-.7006,-1.2314;-2.0241,-1.3442,.5491; 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 1775 GEPOL Volume 1155.7358 GEPOL Surface-area 860.5179 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02260392 804.07338047 -1662.09598439 -2791.15135514 1129.05537075 -0.07450918 -1710.72265880 852.70005488 2.00624199 50.999983778824 50.999983778824 101.999967557647 -54.240397347917 -4.635465894373 -58.875863242290 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5970 -681.3035 -681.2932 -531.4121 -530.5856 -530.5647 -530.5555 -530.4501 -530.2387 -530.2115 -191.8523 -35.3986 -34.1420 -33.9942 -31.8984 -30.7312 -30.5779 -30.3750 -30.2461 -29.9781 -29.8353 -17.3006 -17.1118 -17.0501 -16.3255 -16.2782 -16.1723 -16.0522 -15.9142 -15.7354 -14.9967 -14.9250 -13.6657 -13.1544 -12.9850 -12.7817 -12.6387 -12.5637 -12.4491 -12.2927 -12.1424 -11.8214 -11.7832 -11.3048 -11.0715 -10.6502 -10.3984 -10.3320 -10.1553 -10.1004 -10.0765 2.8350 3.7867 4.3286 4.5598 5.0207 5.3434 6.5818 6.6836 7.2995 7.9082 7.9565 8.3607 8.5275 8.7388 9.4391 9.7917 10.4028 10.9164 12.3251 13.2667 13.8879 15.1564 21.2179 21.6971 22.1654 22.9793 23.4897 23.7696 24.0397 24.3716 25.0018 25.4083 25.8338 26.1106 26.2710 26.3453 26.8026 27.2417 27.4361 27.9954 28.6059 28.7293 28.9928 29.4107 30.0769 30.5801 31.2222 31.5620 31.6392 31.7998 32.0631 32.1625 32.4243 32.5863 32.6907 33.0356 33.4001 33.8355 34.0345 34.1267 34.4547 35.2733 35.5847 36.1178 36.6972 36.8943 37.1305 37.6424 37.9148 38.4576 39.6483 40.1026 41.6421 42.1665 45.3318 46.4321 46.5385 46.8522 46.9569 47.5418 47.7797 47.8624 47.9510 47.9683 48.1337 48.1646 48.3599 48.4148 48.5365 48.6814 48.7195 48.8803 48.9866 49.2405 49.2804 49.4220 49.6827 50.0580 50.2281 51.1320 51.7655 52.2043 52.6200 53.3600 53.6944 54.1805 55.8275 56.6637 62.3070 65.9988 66.3202 67.1940 67.5288 67.9080 68.6091 68.7821 69.0801 70.5533 72.5776 72.7897 73.6113 73.9783 74.6852 74.8325 75.7184 78.2512 79.4929 84.3086 87.5795 88.9804 89.2047 270.6174 688.3208 689.3997 691.2715 694.7718 695.3665 695.9400 698.4811 890.4551 891.2680 899.1915 -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 -0.911220 0.505287 0.507727 0.476852 -0.883075 0.470825 -0.774468 0.519720 0.472107 0.487910 -0.905524 0.463081 -0.900126 0.474115 0.475836 -0.906317 0.478082 0.475951 -0.911274 0.458581 0.461820 0.698431 -0.407258 -0.416656 -0.410408 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 8.9112 0.4947 0.4923 0.5231 8.8831 0.5292 8.7745 0.4803 0.5279 0.5121 8.9055 0.5369 8.9001 0.5259 0.5242 8.9063 0.5219 0.5240 8.9113 0.5414 0.5382 4.3016 9.4073 9.4167 9.4104 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 -0.9112 0.5053 0.5077 0.4769 -0.8831 0.4708 -0.7745 0.5197 0.4721 0.4879 -0.9055 0.4631 -0.9001 0.4741 0.4758 -0.9063 0.4781 0.4760 -0.9113 0.4586 0.4618 0.6984 -0.4073 -0.4167 -0.4104 1.6744 0.7713 0.7658 0.7907 1.6736 0.7870 1.8920 0.7559 0.7619 0.7425 1.6473 0.7703 1.6724 0.7620 0.7986 1.6627 0.7990 0.7586 1.6406 0.7818 0.8142 3.6697 0.9900 0.9861 0.9871 1.6744 0.7713 0.7658 0.7907 1.6736 0.7870 1.8920 0.7559 0.7619 0.7425 1.6473 0.7703 1.6724 0.7620 0.7986 1.6627 0.7990 0.7586 1.6406 0.7818 0.8142 3.6697 0.9900 0.9861 0.9871 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5315 0.5090 0.5631 0.2404 0.2554 0.1115 0.6744 0.7183 0.7635 0.1620 0.1861 0.7348 0.8129 0.7713 0.1603 0.7582 0.6352 0.6123 0.7582 0.1858 0.7634 0.6537 0.9586 0.8668 0.9490 0 1 0 2 0 7 1 12 2 15 3 6 3 10 4 5 4 8 4 14 6 7 6 9 6 21 10 11 10 20 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009971659 -857.949496461653 16.85567 -16.30562 0.55005 5.06796 -4.74961 0.31835 4.31551 -3.14783 1.16767 1.32942 3.37912 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:.9533,.6257,1.8068;.9686,-.3634,2.1111;1.7722,.7824,1.1679;-.6984,2.2521,-.7099;1.2214,-2.7028,-.0905;.6536,-2.0701,-.5496;-1.2111,.8773,.3985;.1111,.7385,1.2574;.7459,-3.5381,-.1535;-1.8695,1.2731,.9822;-.3396,2.8932,-1.3522;-.9666,2.8694,-2.0824;.9758,-1.8151,2.435;.0785,-2.0388,2.7072;1.0753,-2.214,1.535;2.8824,.9766,.2733;2.4915,1.1049,-.6351;3.3031,1.8164,.4905;1.7368,1.297,-2.0903;1.295,.451,-2.2219;1.003,1.9175,-1.8749;-1.7431,-.2863,-.3219;-2.9043,.0493,-1.0254;-.7533,-.7052,-1.2354;-2.0283,-1.344,.5476; 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 803.8928648220 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 1.981e-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 0.013 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9533,.6257,1.8068;.9686,-.3634,2.1111;1.7722,.7824,1.1679;-.6984,2.2521,-.7099;1.2214,-2.7028,-.0905;.6536,-2.0701,-.5496;-1.2111,.8773,.3985;.1111,.7385,1.2574;.7459,-3.5381,-.1535;-1.8695,1.2731,.9822;-.3396,2.8932,-1.3522;-.9666,2.8694,-2.0824;.9758,-1.8151,2.435;.0785,-2.0388,2.7072;1.0753,-2.214,1.535;2.8824,.9766,.2733;2.4915,1.1049,-.6351;3.3031,1.8164,.4905;1.7368,1.297,-2.0903;1.295,.451,-2.2219;1.003,1.9175,-1.8749;-1.7431,-.2863,-.3219;-2.9043,.0493,-1.0254;-.7533,-.7052,-1.2354;-2.0283,-1.344,.5476; 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 1774 GEPOL Volume 1155.6492 GEPOL Surface-area 860.2767 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02255069 803.89286482 -1661.91541551 -2790.78326810 1128.86785259 -0.07463864 -1710.72975075 852.70720005 2.00623350 50.999977669927 50.999977669927 101.999955339853 -54.241132552361 -4.635471544708 -58.876604097069 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 -681.5891 -681.3002 -681.2973 -531.4211 -530.5812 -530.5665 -530.5630 -530.4490 -530.2426 -530.2139 -191.8487 -35.3966 -34.1376 -33.9949 -31.9029 -30.7345 -30.5812 -30.3751 -30.2501 -29.9781 -29.8390 -17.3033 -17.1161 -17.0509 -16.3261 -16.2780 -16.1782 -16.0549 -15.9159 -15.7357 -14.9971 -14.9237 -13.6648 -13.1548 -12.9871 -12.7812 -12.6382 -12.5634 -12.4488 -12.2969 -12.1431 -11.8210 -11.7829 -11.3036 -11.0704 -10.6491 -10.3984 -10.3352 -10.1522 -10.1028 -10.0787 2.8325 3.7851 4.3308 4.5596 5.0203 5.3446 6.5818 6.6862 7.2958 7.9087 7.9568 8.3617 8.5260 8.7409 9.4355 9.7962 10.3979 10.9067 12.3384 13.2665 13.8890 15.1589 21.2108 21.6809 22.1704 22.9786 23.4882 23.7680 24.0459 24.3758 24.9984 25.4085 25.8360 26.1111 26.2743 26.3500 26.8060 27.2407 27.4409 28.0004 28.6036 28.7261 28.9836 29.4086 30.0862 30.5799 31.2245 31.5595 31.6443 31.7921 32.0563 32.1630 32.4269 32.5839 32.6930 33.0442 33.4027 33.8227 34.0333 34.1162 34.4452 35.2727 35.5834 36.1236 36.6944 36.9006 37.1210 37.6391 37.9137 38.4583 39.6571 40.0942 41.6374 42.1865 45.3387 46.4305 46.5512 46.8517 46.9510 47.5431 47.7832 47.8603 47.9467 47.9650 48.1340 48.1647 48.3592 48.4148 48.5344 48.6821 48.7176 48.8830 48.9824 49.2228 49.2772 49.4139 49.6796 50.0667 50.2270 51.1257 51.7671 52.1975 52.6085 53.3537 53.7009 54.1807 55.8309 56.6835 62.3158 66.0052 66.3133 67.1902 67.5170 67.9063 68.6136 68.7742 69.0747 70.5474 72.5809 72.8013 73.6046 73.9935 74.6799 74.8390 75.7186 78.2669 79.4984 84.3152 87.5825 88.9797 89.2017 270.6272 688.3192 689.3967 691.2682 694.7544 695.3637 695.9419 698.4682 890.4641 891.2564 899.1869 -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 -0.911459 0.505311 0.507944 0.476735 -0.883265 0.470897 -0.774408 0.519802 0.472214 0.487935 -0.905599 0.463142 -0.899905 0.474091 0.475795 -0.906300 0.478040 0.475952 -0.911209 0.458598 0.461825 0.698279 -0.407446 -0.416595 -0.410374 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 0.4947 0.4921 0.5233 8.8833 0.5291 8.7744 0.4802 0.5278 0.5121 8.9056 0.5369 8.8999 0.5259 0.5242 8.9063 0.5220 0.5240 8.9112 0.5414 0.5382 4.3017 9.4074 9.4166 9.4104 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 0.5053 0.5079 0.4767 -0.8833 0.4709 -0.7744 0.5198 0.4722 0.4879 -0.9056 0.4631 -0.8999 0.4741 0.4758 -0.9063 0.4780 0.4760 -0.9112 0.4586 0.4618 0.6983 -0.4074 -0.4166 -0.4104 1.6741 0.7713 0.7656 0.7908 1.6734 0.7869 1.8920 0.7558 0.7618 0.7424 1.6471 0.7702 1.6728 0.7620 0.7987 1.6627 0.7990 0.7585 1.6406 0.7817 0.8142 3.6699 0.9897 0.9862 0.9871 1.6741 0.7713 0.7656 0.7908 1.6734 0.7869 1.8920 0.7558 0.7618 0.7424 1.6471 0.7702 1.6728 0.7620 0.7987 1.6627 0.7990 0.7585 1.6406 0.7817 0.8142 3.6699 0.9897 0.9862 0.9871 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5313 0.5090 0.5632 0.2406 0.2553 0.1114 0.6746 0.7184 0.7634 0.1619 0.1859 0.7347 0.8135 0.7713 0.1601 0.7582 0.6354 0.6124 0.7582 0.1856 0.7634 0.6538 0.9584 0.8670 0.9491 0 1 0 2 0 7 1 12 2 15 3 6 3 10 4 5 4 8 4 14 6 7 6 9 6 21 10 11 10 20 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009969345 -857.949496946512 16.89208 -16.33172 0.56036 5.08099 -4.75949 0.32149 4.34526 -3.16567 1.17960 1.34492 3.41852 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:.9533,.6257,1.8068;.9686,-.3634,2.1111;1.7722,.7824,1.1679;-.6984,2.2521,-.7099;1.2214,-2.7028,-.0905;.6536,-2.0701,-.5496;-1.2111,.8773,.3985;.1111,.7385,1.2574;.7459,-3.5381,-.1535;-1.8695,1.2731,.9822;-.3396,2.8932,-1.3522;-.9666,2.8694,-2.0824;.9758,-1.8151,2.435;.0785,-2.0388,2.7072;1.0753,-2.214,1.535;2.8824,.9766,.2733;2.4915,1.1049,-.6351;3.3031,1.8164,.4905;1.7368,1.297,-2.0903;1.295,.451,-2.2219;1.003,1.9175,-1.8749;-1.7431,-.2863,-.3219;-2.9043,.0493,-1.0254;-.7533,-.7052,-1.2354;-2.0283,-1.344,.5476; 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 803.8928648220 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 1.981e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9533,.6257,1.8068;.9686,-.3634,2.1111;1.7722,.7824,1.1679;-.6984,2.2521,-.7099;1.2214,-2.7028,-.0905;.6536,-2.0701,-.5496;-1.2111,.8773,.3985;.1111,.7385,1.2574;.7459,-3.5381,-.1535;-1.8695,1.2731,.9822;-.3396,2.8932,-1.3522;-.9666,2.8694,-2.0824;.9758,-1.8151,2.435;.0785,-2.0388,2.7072;1.0753,-2.214,1.535;2.8824,.9766,.2733;2.4915,1.1049,-.6351;3.3031,1.8164,.4905;1.7368,1.297,-2.0903;1.295,.451,-2.2219;1.003,1.9175,-1.8749;-1.7431,-.2863,-.3219;-2.9043,.0493,-1.0254;-.7533,-.7052,-1.2354;-2.0283,-1.344,.5476; 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 1774 GEPOL Volume 1155.6492 GEPOL Surface-area 860.2767 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02252417 803.89286482 -1661.91538900 -2790.78174704 1128.86635805 -0.07463792 -1710.72796482 852.70544065 2.00623555 50.999977666674 50.999977666674 101.999955333348 -54.241082950246 -4.635469784453 -58.876552734698 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 -681.5920 -681.3005 -681.2950 -531.4166 -530.5848 -530.5629 -530.5586 -530.4480 -530.2405 -530.2107 -191.8491 -35.3968 -34.1382 -33.9945 -31.9016 -30.7338 -30.5801 -30.3745 -30.2493 -29.9777 -29.8381 -17.3030 -17.1153 -17.0502 -16.3263 -16.2782 -16.1763 -16.0542 -15.9150 -15.7353 -14.9970 -14.9240 -13.6643 -13.1541 -12.9864 -12.7814 -12.6376 -12.5630 -12.4481 -12.2959 -12.1425 -11.8208 -11.7830 -11.3035 -11.0699 -10.6493 -10.3984 -10.3334 -10.1519 -10.1019 -10.0777 2.8329 3.7855 4.3309 4.5598 5.0203 5.3451 6.5824 6.6865 7.2960 7.9089 7.9571 8.3619 8.5262 8.7412 9.4361 9.7968 10.3984 10.9069 12.3383 13.2663 13.8891 15.1588 21.2110 21.6812 22.1708 22.9792 23.4889 23.7683 24.0458 24.3763 24.9988 25.4090 25.8361 26.1115 26.2747 26.3501 26.8072 27.2411 27.4416 28.0010 28.6042 28.7263 28.9840 29.4088 30.0863 30.5807 31.2245 31.5600 31.6449 31.7931 32.0567 32.1636 32.4269 32.5842 32.6931 33.0443 33.4030 33.8231 34.0334 34.1164 34.4455 35.2729 35.5835 36.1240 36.6946 36.9009 37.1211 37.6391 37.9138 38.4586 39.6572 40.0945 41.6377 42.1868 45.3389 46.4306 46.5512 46.8525 46.9520 47.5437 47.7834 47.8607 47.9478 47.9654 48.1345 48.1650 48.3597 48.4156 48.5352 48.6824 48.7184 48.8838 48.9825 49.2230 49.2772 49.4142 49.6807 50.0672 50.2279 51.1261 51.7675 52.1981 52.6086 53.3542 53.7013 54.1812 55.8313 56.6835 62.3158 66.0060 66.3142 67.1903 67.5170 67.9067 68.6137 68.7745 69.0748 70.5475 72.5812 72.8031 73.6052 73.9939 74.6804 74.8391 75.7188 78.2676 79.4991 84.3153 87.5825 88.9798 89.2012 270.6269 688.3216 689.3994 691.2706 694.7556 695.3644 695.9432 698.4710 890.4625 891.2576 899.1865 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 -0.911380 0.505301 0.507942 0.476717 -0.883141 0.470860 -0.774388 0.519780 0.472160 0.487927 -0.905570 0.463130 -0.899980 0.474109 0.475812 -0.906314 0.478036 0.475947 -0.911161 0.458589 0.461792 0.698257 -0.407419 -0.416629 -0.410376 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 8.9114 0.4947 0.4921 0.5233 8.8831 0.5291 8.7744 0.4802 0.5278 0.5121 8.9056 0.5369 8.9000 0.5259 0.5242 8.9063 0.5220 0.5241 8.9112 0.5414 0.5382 4.3017 9.4074 9.4166 9.4104 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 -0.9114 0.5053 0.5079 0.4767 -0.8831 0.4709 -0.7744 0.5198 0.4722 0.4879 -0.9056 0.4631 -0.9000 0.4741 0.4758 -0.9063 0.4780 0.4759 -0.9112 0.4586 0.4618 0.6983 -0.4074 -0.4166 -0.4104 1.6742 0.7713 0.7656 0.7909 1.6735 0.7870 1.8921 0.7558 0.7618 0.7425 1.6471 0.7702 1.6727 0.7620 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