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:.7804,1.573,1.2247;1.5067,.9251,1.5702;1.0127,1.8403,.2382;2.3301,-.3448,2.8752;1.9615,-1.9714,.2811;1.9479,-1.4641,-.5521;-1.4312,.2759,1.154;-.0938,1.0595,1.1963;1.0319,-2.1457,.4671;-1.7712,.1997,2.0547;2.5476,-.0368,1.9898;2.372,-.8076,1.3936;-1.38,2.1985,-1.8775;-1.8456,2.6314,-1.158;-1.4771,1.2571,-1.6816;1.2532,2.2092,-1.1516;1.537,1.355,-1.5388;.3291,2.3206,-1.4799;1.7121,-.3927,-2.0306;.8015,-.6054,-2.2434;2.201,-.5852,-2.8325;-1.7231,-.8881,.3532;-1.3648,-.5908,-.9789;-.9828,-2.0194,.7664;-3.0757,-1.2226,.3987; 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 808.2728937537 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 1.979e-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 0.015 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7804,1.573,1.2247;1.5067,.9251,1.5702;1.0127,1.8403,.2382;2.3301,-.3448,2.8752;1.9615,-1.9714,.2811;1.9479,-1.4641,-.5521;-1.4312,.2759,1.154;-.0938,1.0595,1.1963;1.0319,-2.1457,.4671;-1.7712,.1997,2.0547;2.5476,-.0368,1.9898;2.372,-.8076,1.3936;-1.38,2.1985,-1.8775;-1.8456,2.6314,-1.158;-1.4771,1.2571,-1.6816;1.2532,2.2092,-1.1516;1.537,1.355,-1.5388;.3291,2.3206,-1.4799;1.7121,-.3927,-2.0306;.8015,-.6054,-2.2434;2.201,-.5852,-2.8325;-1.7231,-.8881,.3532;-1.3648,-.5908,-.9789;-.9828,-2.0194,.7664;-3.0757,-1.2226,.3987; 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 1757 GEPOL Volume 1144.7436 GEPOL Surface-area 831.2623 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02688052 808.27289375 -1666.29977427 -2799.41923849 1133.11946421 -0.07601835 -1710.78989903 852.76301850 2.00617271 50.999945876093 50.999945876093 101.999891752186 -54.247487814575 -4.636817248183 -58.884305062758 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 -681.6091 -681.4433 -681.2856 -531.3395 -530.8925 -530.4693 -530.4462 -530.3896 -530.2459 -530.1776 -191.7964 -35.4331 -34.1784 -34.0268 -31.8440 -30.9379 -30.6214 -30.4846 -30.1033 -30.0163 -29.8869 -17.3504 -17.1085 -16.9673 -16.5622 -16.2922 -16.1917 -16.1063 -16.0524 -15.7000 -15.0362 -14.9126 -13.5523 -13.3145 -13.0829 -12.7937 -12.6981 -12.5848 -12.4828 -12.3924 -12.0755 -11.8277 -11.7913 -11.3330 -11.0502 -10.6294 -10.5091 -10.3325 -10.1951 -10.1115 -10.0380 2.7480 4.0229 4.1255 4.8408 5.3657 5.8152 6.1434 7.0171 7.2124 7.5328 7.8437 8.3883 8.9429 9.0388 9.2185 9.8787 10.4214 10.8336 12.6229 13.2548 13.8939 15.1559 20.9245 21.5816 22.3109 22.6405 23.5440 23.8487 24.2673 24.5668 24.6271 25.1578 25.6006 26.1893 26.3231 26.7265 27.0238 27.5621 27.8593 28.1204 28.3519 28.7234 29.2641 29.6671 30.3759 30.5689 30.6922 31.3055 31.6006 31.7750 31.9607 32.1533 32.5247 32.7156 32.8198 33.0798 33.2799 33.8844 34.2568 34.9164 35.0950 35.2186 35.6800 35.9745 36.4916 36.9504 37.3264 37.7514 37.9271 39.3161 40.1534 41.4895 42.3348 42.8422 45.0064 46.4486 46.7245 46.9273 47.1293 47.5262 47.7679 47.9088 47.9370 48.0269 48.0526 48.2352 48.3394 48.3792 48.5083 48.5976 48.6821 49.0140 49.1813 49.3395 49.3557 49.5313 49.9678 50.3667 50.9043 51.2529 51.9135 52.3827 52.8862 53.2294 53.6480 54.2045 55.1166 56.6176 63.0735 64.9725 65.6811 66.7776 66.9934 67.7295 68.3485 69.4342 69.6358 70.8815 72.7952 73.0991 73.2512 74.1642 74.5347 74.7045 75.7678 79.1500 79.2665 83.9313 87.5452 89.1414 89.3725 271.0990 687.7755 689.9081 691.4460 693.5463 695.8669 696.0287 698.6816 890.1095 890.9729 898.5060 -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 -0.914375 0.503161 0.501085 0.473158 -0.918252 0.464406 -0.763583 0.518521 0.462715 0.482865 -0.906558 0.475770 -0.889352 0.467851 0.469080 -0.925763 0.469454 0.467086 -0.850947 0.477788 0.484814 0.689245 -0.417170 -0.416377 -0.404621 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 8.9144 0.4968 0.4989 0.5268 8.9183 0.5356 8.7636 0.4815 0.5373 0.5171 8.9066 0.5242 8.8894 0.5321 0.5309 8.9258 0.5305 0.5329 8.8509 0.5222 0.5152 4.3108 9.4172 9.4164 9.4046 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 -0.9144 0.5032 0.5011 0.4732 -0.9183 0.4644 -0.7636 0.5185 0.4627 0.4829 -0.9066 0.4758 -0.8894 0.4679 0.4691 -0.9258 0.4695 0.4671 -0.8509 0.4778 0.4848 0.6892 -0.4172 -0.4164 -0.4046 1.6643 0.7751 0.7748 0.7613 1.6358 0.8035 1.8797 0.7573 0.7965 0.7463 1.6612 0.8004 1.6625 0.7664 0.7918 1.6493 0.7995 0.8070 1.7515 0.7633 0.7501 3.6740 0.9851 0.9883 0.9910 1.6643 0.7751 0.7748 0.7613 1.6358 0.8035 1.8797 0.7573 0.7965 0.7463 1.6612 0.8004 1.6625 0.7664 0.7918 1.6493 0.7995 0.8070 1.7515 0.7633 0.7501 3.6740 0.9851 0.9883 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5284 0.5105 0.5565 0.2447 0.2644 0.7611 0.6875 0.7243 0.1779 0.1172 0.1927 0.7375 0.9089 0.6213 0.7668 0.7129 0.1515 0.6776 0.6559 0.1213 0.7394 0.7493 0.8524 0.8848 0.9606 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010124392 -857.950200771407 16.91036 -15.39715 1.51321 10.32003 -9.54436 0.77568 -1.98625 1.92498 -0.06127 1.70154 4.32497 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:.7789,1.578,1.2314;1.5219,.9379,1.5639;1.0005,1.8709,.2504;2.3186,-.3512,2.8784;1.9596,-1.9778,.2778;1.9458,-1.4735,-.5572;-1.4302,.2773,1.1595;-.088,1.0504,1.2001;1.0272,-2.1363,.4717;-1.765,.1968,2.0595;2.5478,-.0394,1.996;2.3798,-.8097,1.3911;-1.3846,2.1984,-1.8871;-1.8379,2.6389,-1.161;-1.4826,1.2586,-1.6841;1.2453,2.2005,-1.1497;1.5334,1.349,-1.538;.3243,2.3113,-1.4838;1.7136,-.3943,-2.0288;.7985,-.6038,-2.2451;2.2083,-.5901,-2.8317;-1.7209,-.8881,.3524;-1.3648,-.5876,-.9806;-.9747,-2.0218,.7525;-3.0756,-1.2235,.4006; 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 807.7818922308 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 1.985e-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:.7789,1.578,1.2314;1.5219,.9379,1.5639;1.0005,1.8709,.2504;2.3186,-.3512,2.8784;1.9596,-1.9778,.2778;1.9458,-1.4735,-.5572;-1.4302,.2773,1.1595;-.088,1.0504,1.2001;1.0272,-2.1363,.4717;-1.765,.1968,2.0595;2.5478,-.0394,1.996;2.3798,-.8097,1.3911;-1.3846,2.1984,-1.8871;-1.8379,2.6389,-1.161;-1.4826,1.2586,-1.6841;1.2453,2.2005,-1.1497;1.5334,1.349,-1.538;.3243,2.3113,-1.4838;1.7136,-.3943,-2.0288;.7985,-.6038,-2.2451;2.2083,-.5901,-2.8317;-1.7209,-.8881,.3524;-1.3648,-.5876,-.9806;-.9747,-2.0218,.7525;-3.0756,-1.2235,.4006; 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 1757 GEPOL Volume 1145.6280 GEPOL Surface-area 831.6786 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02713980 807.78189223 -1665.80903203 -2798.46903616 1132.66000413 -0.07581490 -1710.74159460 852.71445479 2.00623032 50.999961758562 50.999961758562 101.999923517125 -54.241225042840 -4.636172385890 -58.877397428730 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 -681.6204 -681.4637 -681.2990 -531.3482 -530.9344 -530.4914 -530.4595 -530.3674 -530.2432 -530.1874 -191.8415 -35.4331 -34.1778 -34.0361 -31.8229 -30.8986 -30.6010 -30.4652 -30.0922 -30.0014 -29.8856 -17.3491 -17.0994 -16.9774 -16.5280 -16.2636 -16.1822 -16.0991 -16.0435 -15.6893 -15.0352 -14.9134 -13.5550 -13.2988 -13.0859 -12.8015 -12.6886 -12.5893 -12.4805 -12.3914 -12.0773 -11.8285 -11.7953 -11.3444 -11.0581 -10.6243 -10.4948 -10.3287 -10.1883 -10.1030 -10.0522 2.7341 4.0092 4.0995 4.8386 5.3658 5.7935 6.1273 6.9908 7.1976 7.5184 7.8218 8.3719 8.9226 9.0345 9.2029 9.8406 10.3754 10.8572 12.5459 13.1969 13.8692 15.0718 20.9376 21.6091 22.2970 22.6521 23.5490 23.8356 24.2253 24.5561 24.6097 25.1457 25.5931 26.1802 26.2805 26.6697 26.9828 27.5003 27.8387 28.1220 28.3422 28.7008 29.2700 29.6564 30.3559 30.5944 30.7103 31.2928 31.6030 31.7856 31.9467 32.1668 32.5201 32.6869 32.8211 33.0619 33.2751 33.9005 34.2298 34.9119 35.0906 35.2078 35.6703 35.9877 36.4666 36.9624 37.3235 37.7196 37.8908 39.2559 40.1314 41.4366 42.2818 42.8719 44.8860 46.4501 46.6803 46.9518 47.1336 47.5615 47.7872 47.9142 47.9356 48.0416 48.0623 48.2193 48.3546 48.3874 48.5104 48.6072 48.6658 48.9714 49.1506 49.2760 49.3285 49.4916 49.9543 50.3336 50.9093 51.2290 51.8782 52.3937 52.8847 53.2074 53.6851 54.1952 55.1249 56.5763 62.8971 64.8288 65.6416 66.7179 66.8959 67.6533 68.2985 69.3874 69.6372 70.8138 72.6269 73.0443 73.2015 74.1891 74.4798 74.7214 75.5563 79.0002 79.2177 83.8227 87.4631 89.0068 89.3908 270.9484 687.7307 689.9044 691.4209 693.5084 695.8768 695.9258 698.5803 890.0914 890.8938 898.4385 -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 -0.915236 0.503600 0.501962 0.473360 -0.919158 0.464065 -0.766120 0.518760 0.462706 0.482985 -0.906433 0.475396 -0.889546 0.467936 0.469135 -0.926524 0.469187 0.466761 -0.851477 0.478220 0.485331 0.694989 -0.417466 -0.416471 -0.405962 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 0.4964 0.4980 0.5266 8.9192 0.5359 8.7661 0.4812 0.5373 0.5170 8.9064 0.5246 8.8895 0.5321 0.5309 8.9265 0.5308 0.5332 8.8515 0.5218 0.5147 4.3050 9.4175 9.4165 9.4060 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 0.5036 0.5020 0.4734 -0.9192 0.4641 -0.7661 0.5188 0.4627 0.4830 -0.9064 0.4754 -0.8895 0.4679 0.4691 -0.9265 0.4692 0.4668 -0.8515 0.4782 0.4853 0.6950 -0.4175 -0.4165 -0.4060 1.6644 0.7743 0.7744 0.7611 1.6348 0.8039 1.8770 0.7567 0.7970 0.7461 1.6616 0.8006 1.6622 0.7663 0.7917 1.6479 0.8001 0.8073 1.7512 0.7630 0.7497 3.6664 0.9850 0.9892 0.9896 1.6644 0.7743 0.7744 0.7611 1.6348 0.8039 1.8770 0.7567 0.7970 0.7461 1.6616 0.8006 1.6622 0.7663 0.7917 1.6479 0.8001 0.8073 1.7512 0.7630 0.7497 3.6664 0.9850 0.9892 0.9896 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5282 0.5117 0.5551 0.2438 0.2626 0.7607 0.6877 0.7229 0.1777 0.1176 0.1933 0.7374 0.9052 0.6217 0.7667 0.7127 0.1518 0.6776 0.6559 0.1219 0.7388 0.7486 0.8520 0.8832 0.9589 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010113915 -857.950419547925 16.90476 -15.37612 1.52864 10.34243 -9.53683 0.80560 -1.96215 1.90498 -0.05716 1.72887 4.39444 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:.7804,1.5772,1.2303;1.5204,.9353,1.5686;.9997,1.8502,.2447;2.3149,-.3503,2.8804;1.959,-1.9798,.2758;1.9455,-1.477,-.5603;-1.4297,.2798,1.1651;-.0883,1.0509,1.2069;1.0249,-2.1293,.4728;-1.7604,.1945,2.0653;2.5494,-.0394,1.9986;2.3791,-.8098,1.3926;-1.3889,2.1996,-1.8966;-1.8335,2.6455,-1.1669;-1.4892,1.2609,-1.6887;1.2389,2.2011,-1.1478;1.5312,1.3515,-1.5361;.3189,2.3085,-1.484;1.7151,-.3928,-2.0282;.7987,-.6021,-2.247;2.2137,-.5931,-2.8295;-1.7176,-.8861,.3528;-1.3643,-.5812,-.9804;-.9656,-2.0194,.7454;-3.0729,-1.2241,.4043; 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 807.7004551225 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 1.993e-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:.7804,1.5772,1.2303;1.5204,.9353,1.5686;.9997,1.8502,.2447;2.3149,-.3503,2.8804;1.959,-1.9798,.2758;1.9455,-1.477,-.5603;-1.4297,.2798,1.1651;-.0883,1.0509,1.2069;1.0249,-2.1293,.4728;-1.7604,.1945,2.0653;2.5494,-.0394,1.9986;2.3791,-.8098,1.3926;-1.3889,2.1996,-1.8966;-1.8335,2.6455,-1.1669;-1.4892,1.2609,-1.6887;1.2389,2.2011,-1.1478;1.5312,1.3515,-1.5361;.3189,2.3085,-1.484;1.7151,-.3928,-2.0282;.7987,-.6021,-2.247;2.2137,-.5931,-2.8295;-1.7176,-.8861,.3528;-1.3643,-.5812,-.9804;-.9656,-2.0194,.7454;-3.0729,-1.2241,.4043; 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 1759 GEPOL Volume 1145.8542 GEPOL Surface-area 831.7113 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02721720 807.70045512 -1665.72767232 -2798.28297719 1132.55530487 -0.07616852 -1710.72338631 852.69616911 2.00625199 50.999969928988 50.999969928988 101.999939857976 -54.238781247183 -4.635962129444 -58.874743376627 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 -681.6300 -681.4812 -681.3059 -531.3375 -530.9327 -530.5016 -530.4606 -530.3749 -530.2382 -530.1940 -191.8675 -35.4347 -34.1821 -34.0437 -31.8245 -30.8771 -30.5990 -30.4581 -30.0966 -29.9946 -29.8839 -17.3458 -17.0874 -16.9763 -16.5089 -16.2502 -16.1767 -16.1028 -16.0432 -15.6799 -15.0368 -14.9156 -13.5521 -13.2926 -13.0873 -12.8080 -12.6879 -12.5941 -12.4845 -12.3993 -12.0833 -11.8328 -11.8010 -11.3537 -11.0581 -10.6177 -10.4995 -10.3280 -10.1947 -10.1007 -10.0555 2.7296 4.0055 4.0903 4.8381 5.3731 5.7884 6.1304 6.9758 7.1871 7.5176 7.8138 8.3668 8.9071 9.0285 9.1991 9.8622 10.3935 10.8415 12.5073 13.1596 13.8403 15.0207 20.9214 21.5967 22.3237 22.6390 23.5451 23.8389 24.2464 24.5733 24.6114 25.1526 25.5832 26.1781 26.2764 26.6656 26.9805 27.5174 27.8366 28.1195 28.3463 28.6852 29.2633 29.6653 30.3677 30.6036 30.7140 31.2856 31.6174 31.7768 31.9390 32.1766 32.5378 32.6844 32.8282 33.0384 33.2737 33.9060 34.2439 34.9117 35.0861 35.2067 35.6662 35.9788 36.4474 36.9310 37.3470 37.6826 37.9177 39.2669 40.1538 41.4138 42.3558 42.8766 44.8458 46.4349 46.6376 46.9509 47.1198 47.5752 47.7980 47.9039 47.9395 48.0335 48.0695 48.2145 48.3530 48.3810 48.5086 48.6162 48.6754 48.9954 49.1356 49.2259 49.3244 49.4889 49.9483 50.3029 50.8729 51.2070 51.8869 52.3972 52.8960 53.2064 53.6911 54.1929 55.1152 56.5349 62.7773 64.7781 65.6319 66.6869 66.8459 67.6129 68.3087 69.3971 69.6531 70.7644 72.5648 73.0272 73.1850 74.1779 74.4559 74.7311 75.5043 78.9634 79.3532 83.7577 87.4242 88.9221 89.3840 270.8688 687.7426 689.8973 691.4289 693.5081 695.8980 695.9422 698.6639 890.0759 890.8403 898.3931 -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 -0.915143 0.503217 0.501607 0.473459 -0.919725 0.463693 -0.767706 0.518444 0.462722 0.483056 -0.905905 0.475026 -0.889420 0.467910 0.469124 -0.926286 0.469432 0.466595 -0.851323 0.478167 0.485287 0.698417 -0.417447 -0.416469 -0.406735 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 8.9151 0.4968 0.4984 0.5265 8.9197 0.5363 8.7677 0.4816 0.5373 0.5169 8.9059 0.5250 8.8894 0.5321 0.5309 8.9263 0.5306 0.5334 8.8513 0.5218 0.5147 4.3016 9.4174 9.4165 9.4067 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 -0.9151 0.5032 0.5016 0.4735 -0.9197 0.4637 -0.7677 0.5184 0.4627 0.4831 -0.9059 0.4750 -0.8894 0.4679 0.4691 -0.9263 0.4694 0.4666 -0.8513 0.4782 0.4853 0.6984 -0.4174 -0.4165 -0.4067 1.6640 0.7746 0.7745 0.7610 1.6342 0.8043 1.8753 0.7570 0.7974 0.7461 1.6625 0.8009 1.6625 0.7663 0.7917 1.6479 0.7997 0.8077 1.7513 0.7631 0.7497 3.6618 0.9853 0.9898 0.9888 1.6640 0.7746 0.7745 0.7610 1.6342 0.8043 1.8753 0.7570 0.7974 0.7461 1.6625 0.8009 1.6625 0.7663 0.7917 1.6479 0.7997 0.8077 1.7513 0.7631 0.7497 3.6618 0.9853 0.9898 0.9888 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5283 0.5114 0.5550 0.2443 0.2632 0.7606 0.6879 0.7218 0.1777 0.1178 0.1940 0.7374 0.9027 0.6220 0.7668 0.7126 0.1523 0.6775 0.6559 0.1217 0.7389 0.7486 0.8521 0.8819 0.9578 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010117052 -857.950468399534 16.87423 -15.35190 1.52233 10.30963 -9.52583 0.78380 -1.95135 1.90429 -0.04706 1.71290 4.35385 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:.7804,1.576,1.2337;1.5184,.9307,1.5695;.9987,1.8524,.2486;2.3112,-.3517,2.8794;1.9584,-1.9804,.275;1.947,-1.4767,-.5608;-1.4291,.2808,1.1688;-.0895,1.0513,1.2081;1.0235,-2.1259,.4707;-1.7574,.1918,2.07;2.5492,-.0412,1.9985;2.3781,-.811,1.3928;-1.391,2.2014,-1.9029;-1.8325,2.6499,-1.1736;-1.4949,1.2634,-1.6933;1.2355,2.198,-1.1465;1.5291,1.3487,-1.5345;.3164,2.3059,-1.4852;1.7167,-.3942,-2.029;.8011,-.6023,-2.2499;2.2164,-.5951,-2.8288;-1.7147,-.8845,.354;-1.3637,-.5754,-.9788;-.9587,-2.0157,.7448;-3.0693,-1.2255,.4077; 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 807.8050346137 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 1.991e-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 0.062 sec Total time needed 0.074 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:.7804,1.576,1.2337;1.5184,.9307,1.5695;.9987,1.8524,.2486;2.3112,-.3517,2.8794;1.9584,-1.9804,.275;1.947,-1.4767,-.5608;-1.4291,.2808,1.1688;-.0895,1.0513,1.2081;1.0235,-2.1259,.4707;-1.7574,.1918,2.07;2.5492,-.0412,1.9985;2.3781,-.811,1.3928;-1.391,2.2014,-1.9029;-1.8325,2.6499,-1.1736;-1.4949,1.2634,-1.6933;1.2355,2.198,-1.1465;1.5291,1.3487,-1.5345;.3164,2.3059,-1.4852;1.7167,-.3942,-2.029;.8011,-.6023,-2.2499;2.2164,-.5951,-2.8288;-1.7147,-.8845,.354;-1.3637,-.5754,-.9788;-.9587,-2.0157,.7448;-3.0693,-1.2255,.4077; 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 1760 GEPOL Volume 1145.7128 GEPOL Surface-area 831.5521 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02722998 807.80503461 -1665.83226460 -2798.48223571 1132.64997111 -0.07614567 -1710.72138169 852.69415171 2.00625439 50.999979044107 50.999979044107 101.999958088214 -54.238880382328 -4.636018820818 -58.874899203146 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 -681.6355 -681.5037 -681.3030 -531.3205 -530.9117 -530.4987 -530.4458 -530.3858 -530.2254 -530.1903 -191.8674 -35.4384 -34.1890 -34.0491 -31.8181 -30.8786 -30.6006 -30.4585 -30.0960 -29.9923 -29.8794 -17.3439 -17.0852 -16.9714 -16.5108 -16.2518 -16.1745 -16.1035 -16.0445 -15.6756 -15.0410 -14.9176 -13.5534 -13.2913 -13.0885 -12.8112 -12.6862 -12.5971 -12.4865 -12.3985 -12.0841 -11.8376 -11.8031 -11.3592 -11.0555 -10.6144 -10.4974 -10.3270 -10.1926 -10.0968 -10.0531 2.7340 4.0092 4.0926 4.8389 5.3822 5.7944 6.1319 6.9729 7.1878 7.5232 7.8185 8.3668 8.9126 9.0298 9.2078 9.8667 10.3996 10.8465 12.5041 13.1492 13.8413 15.0140 20.9143 21.5996 22.3260 22.6448 23.5420 23.8330 24.2470 24.5763 24.6163 25.1563 25.5828 26.1815 26.2798 26.6704 26.9839 27.5280 27.8365 28.1135 28.3518 28.6802 29.2636 29.6728 30.3666 30.6077 30.7182 31.2902 31.6285 31.7789 31.9400 32.1879 32.5538 32.6837 32.8290 33.0423 33.2786 33.9059 34.2443 34.9174 35.0880 35.2193 35.6631 35.9849 36.4458 36.9391 37.3424 37.6802 37.9140 39.2647 40.1359 41.4257 42.3540 42.8788 44.8633 46.4132 46.6321 46.9600 47.1146 47.5785 47.8012 47.9018 47.9411 48.0300 48.0688 48.2216 48.3510 48.3784 48.5084 48.6195 48.6739 48.9958 49.1349 49.2025 49.3223 49.4913 49.9491 50.2845 50.8894 51.1948 51.8987 52.4108 52.9092 53.2086 53.6963 54.1974 55.1172 56.5273 62.7474 64.7974 65.6417 66.6943 66.8491 67.6170 68.3439 69.4215 69.6544 70.7610 72.5972 73.0209 73.1885 74.2078 74.4713 74.7268 75.5182 79.0007 79.3531 83.7458 87.4430 88.9108 89.3675 270.8640 687.7636 689.9069 691.4384 693.5279 695.9102 695.9538 698.6762 890.0641 890.8378 898.3964 -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 -0.915180 0.503087 0.501654 0.473454 -0.919950 0.463569 -0.767925 0.518412 0.462653 0.483066 -0.905683 0.474951 -0.889213 0.467781 0.469076 -0.926551 0.469465 0.466609 -0.850912 0.478086 0.485126 0.698878 -0.417316 -0.416392 -0.406745 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 0.4983 0.5265 8.9199 0.5364 8.7679 0.4816 0.5373 0.5169 8.9057 0.5250 8.8892 0.5322 0.5309 8.9266 0.5305 0.5334 8.8509 0.5219 0.5149 4.3011 9.4173 9.4164 9.4067 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 0.5017 0.4735 -0.9199 0.4636 -0.7679 0.5184 0.4627 0.4831 -0.9057 0.4750 -0.8892 0.4678 0.4691 -0.9266 0.4695 0.4666 -0.8509 0.4781 0.4851 0.6989 -0.4173 -0.4164 -0.4067 1.6640 0.7747 0.7745 0.7610 1.6340 0.8044 1.8750 0.7569 0.7976 0.7461 1.6628 0.8011 1.6627 0.7664 0.7918 1.6474 0.7997 0.8077 1.7518 0.7631 0.7499 3.6611 0.9855 0.9901 0.9888 1.6640 0.7747 0.7745 0.7610 1.6340 0.8044 1.8750 0.7569 0.7976 0.7461 1.6628 0.8011 1.6627 0.7664 0.7918 1.6474 0.7997 0.8077 1.7518 0.7631 0.7499 3.6611 0.9855 0.9901 0.9888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5281 0.5117 0.5546 0.2445 0.2628 0.7607 0.6880 0.7213 0.1777 0.1179 0.1944 0.7374 0.9021 0.6222 0.7669 0.7128 0.1523 0.6774 0.6558 0.1218 0.7391 0.7487 0.8525 0.8814 0.9578 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010117452 -857.950438700881 16.84415 -15.33027 1.51388 10.29300 -9.50963 0.78337 -1.96674 1.91304 -0.05370 1.70540 4.33479 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:.7811,1.5748,1.2392;1.5212,.9307,1.5726;.9944,1.8509,.2525;2.3026,-.3609,2.8789;1.9594,-1.9791,.2716;1.9469,-1.4749,-.5639;-1.426,.2839,1.1751;-.0883,1.048,1.217;1.025,-2.1265,.4656;-1.7555,.1925,2.0762;2.5457,-.0468,2.0009;2.3775,-.8135,1.3923;-1.3953,2.2061,-1.9143;-1.8396,2.653,-1.1874;-1.4988,1.268,-1.7053;1.2286,2.1932,-1.145;1.5225,1.345,-1.5356;.3094,2.3033,-1.4834;1.721,-.395,-2.0324;.8074,-.6053,-2.2536;2.2206,-.5955,-2.8306;-1.7089,-.8804,.3582;-1.3546,-.5691,-.9723;-.9538,-2.0101,.753;-3.0629,-1.2217,.4089; 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 808.0160104581 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 1.985e-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 0.017 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:.7811,1.5748,1.2392;1.5212,.9307,1.5726;.9944,1.8509,.2525;2.3026,-.3609,2.8789;1.9594,-1.9791,.2716;1.9469,-1.4749,-.5639;-1.426,.2839,1.1751;-.0883,1.048,1.217;1.025,-2.1265,.4656;-1.7555,.1925,2.0762;2.5457,-.0468,2.0009;2.3775,-.8135,1.3923;-1.3953,2.2061,-1.9143;-1.8396,2.653,-1.1874;-1.4988,1.268,-1.7053;1.2286,2.1932,-1.145;1.5225,1.345,-1.5356;.3094,2.3033,-1.4834;1.721,-.395,-2.0324;.8074,-.6053,-2.2536;2.2206,-.5955,-2.8306;-1.7089,-.8804,.3582;-1.3546,-.5691,-.9723;-.9538,-2.0101,.753;-3.0629,-1.2217,.4089; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1763 GEPOL Volume 1145.5289 GEPOL Surface-area 831.5316 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02728169 808.01601046 -1666.04329214 -2798.91130864 1132.86801650 -0.07598607 -1710.73930902 852.71202733 2.00623335 50.999997145278 50.999997145278 101.999994290555 -54.240947924163 -4.636249574342 -58.877197498505 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 -681.6348 -681.4910 -681.3063 -531.3189 -530.9198 -530.4982 -530.4568 -530.3750 -530.2290 -530.1942 -191.8637 -35.4422 -34.1933 -34.0511 -31.8116 -30.9004 -30.6069 -30.4704 -30.0970 -29.9972 -29.8790 -17.3439 -17.0859 -16.9657 -16.5314 -16.2574 -16.1798 -16.1047 -16.0469 -15.6789 -15.0443 -14.9222 -13.5587 -13.2983 -13.0871 -12.8127 -12.6886 -12.5995 -12.4894 -12.3986 -12.0864 -11.8417 -11.8063 -11.3591 -11.0524 -10.6221 -10.4947 -10.3265 -10.1979 -10.0967 -10.0536 2.7407 4.0122 4.0958 4.8396 5.3861 5.8032 6.1328 6.9705 7.1932 7.5319 7.8288 8.3706 8.9224 9.0373 9.2170 9.8749 10.4067 10.8484 12.5134 13.1501 13.8502 15.0279 20.9003 21.6064 22.3277 22.6520 23.5372 23.8272 24.2473 24.5916 24.6177 25.1511 25.5890 26.1792 26.2852 26.6886 26.9950 27.5300 27.8463 28.1087 28.3556 28.6671 29.2546 29.6818 30.3677 30.6135 30.7130 31.2953 31.6361 31.7841 31.9380 32.1728 32.5588 32.6918 32.8198 33.0463 33.2824 33.8989 34.2420 34.9197 35.0920 35.2309 35.6647 35.9928 36.4507 36.9428 37.3388 37.6873 37.9031 39.2532 40.1604 41.4179 42.3645 42.8699 44.9033 46.4108 46.6305 46.9748 47.1253 47.5663 47.7985 47.8974 47.9335 48.0305 48.0582 48.2319 48.3458 48.3772 48.4995 48.6174 48.6860 48.9981 49.1409 49.2047 49.3219 49.4881 49.9444 50.2458 50.9099 51.1998 51.9004 52.4282 52.9195 53.2159 53.6946 54.2069 55.1088 56.5429 62.7495 64.8402 65.6604 66.6927 66.8731 67.6335 68.3637 69.4467 69.6808 70.7745 72.6460 73.0389 73.1722 74.2445 74.4900 74.7414 75.5725 79.0586 79.3596 83.7615 87.4806 88.9358 89.3549 270.8880 687.7592 689.8961 691.4319 693.5419 695.9254 695.9636 698.6820 890.0824 890.8627 898.4368 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 -0.915740 0.503073 0.501776 0.473474 -0.920326 0.463660 -0.767942 0.518594 0.462731 0.483139 -0.905750 0.475047 -0.888754 0.467908 0.469004 -0.926800 0.469480 0.466427 -0.850980 0.478225 0.485204 0.697702 -0.416663 -0.416106 -0.406382 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 8.9157 0.4969 0.4982 0.5265 8.9203 0.5363 8.7679 0.4814 0.5373 0.5169 8.9057 0.5250 8.8888 0.5321 0.5310 8.9268 0.5305 0.5336 8.8510 0.5218 0.5148 4.3023 9.4167 9.4161 9.4064 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 -0.9157 0.5031 0.5018 0.4735 -0.9203 0.4637 -0.7679 0.5186 0.4627 0.4831 -0.9057 0.4750 -0.8888 0.4679 0.4690 -0.9268 0.4695 0.4664 -0.8510 0.4782 0.4852 0.6977 -0.4167 -0.4161 -0.4064 1.6635 0.7746 0.7743 0.7610 1.6337 0.8043 1.8747 0.7565 0.7976 0.7461 1.6626 0.8011 1.6633 0.7662 0.7915 1.6468 0.7997 0.8080 1.7519 0.7628 0.7498 3.6627 0.9862 0.9904 0.9891 1.6635 0.7746 0.7743 0.7610 1.6337 0.8043 1.8747 0.7565 0.7976 0.7461 1.6626 0.8011 1.6633 0.7662 0.7915 1.6468 0.7997 0.8080 1.7519 0.7628 0.7498 3.6627 0.9862 0.9904 0.9891 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5282 0.5123 0.5532 0.2443 0.2621 0.7607 0.6878 0.7210 0.1778 0.1180 0.1954 0.7373 0.9012 0.6221 0.7668 0.7137 0.1525 0.6774 0.6558 0.1217 0.7392 0.7487 0.8544 0.8814 0.9582 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010114909 -857.950500479347 16.78478 -15.29040 1.49437 10.24616 -9.48043 0.76573 -2.01561 1.94334 -0.07227 1.68069 4.27197 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:.7814,1.5739,1.2445;1.5213,.9284,1.5762;.9904,1.8472,.2563;2.2943,-.3699,2.8797;1.9614,-1.9807,.2673;1.9519,-1.4754,-.5677;-1.4243,.2885,1.1842;-.0896,1.0477,1.2255;1.0257,-2.1233,.46;-1.7519,.1918,2.0855;2.542,-.0528,2.0041;2.3765,-.8176,1.3923;-1.401,2.2101,-1.929;-1.8437,2.661,-1.2036;-1.5082,1.2732,-1.7173;1.2196,2.1877,-1.1429;1.5164,1.3409,-1.534;.3016,2.2981,-1.484;1.7253,-.3963,-2.0352;.8128,-.608,-2.2595;2.228,-.5964,-2.8316;-1.7026,-.8749,.3636;-1.3477,-.5588,-.9649;-.9446,-2.0033,.7564;-3.0554,-1.2204,.4121; 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 808.1288627606 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:.7814,1.5739,1.2445;1.5213,.9284,1.5762;.9904,1.8472,.2563;2.2943,-.3699,2.8797;1.9614,-1.9807,.2673;1.9519,-1.4754,-.5677;-1.4243,.2885,1.1842;-.0896,1.0477,1.2255;1.0257,-2.1233,.46;-1.7519,.1918,2.0855;2.542,-.0528,2.0041;2.3765,-.8176,1.3923;-1.401,2.2101,-1.929;-1.8437,2.661,-1.2036;-1.5082,1.2732,-1.7173;1.2196,2.1877,-1.1429;1.5164,1.3409,-1.534;.3016,2.2981,-1.484;1.7253,-.3963,-2.0352;.8128,-.608,-2.2595;2.228,-.5964,-2.8316;-1.7026,-.8749,.3636;-1.3477,-.5588,-.9649;-.9446,-2.0033,.7564;-3.0554,-1.2204,.4121; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1765 GEPOL Volume 1145.5328 GEPOL Surface-area 831.6206 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02730636 808.12886276 -1666.15616912 -2799.14372450 1132.98755537 -0.07593515 -1710.73770455 852.71039818 2.00623530 51.000019675136 51.000019675136 102.000039350272 -54.240918908249 -4.636311031899 -58.877229940147 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 -681.6341 -681.4991 -681.3069 -531.3076 -530.9140 -530.4962 -530.4550 -530.3740 -530.2219 -530.2007 -191.8645 -35.4474 -34.1973 -34.0554 -31.8026 -30.8983 -30.6049 -30.4696 -30.0970 -29.9934 -29.8803 -17.3433 -17.0826 -16.9611 -16.5308 -16.2528 -16.1780 -16.1062 -16.0479 -15.6782 -15.0481 -14.9252 -13.5621 -13.2968 -13.0862 -12.8151 -12.6860 -12.6009 -12.4892 -12.3975 -12.0854 -11.8440 -11.8074 -11.3609 -11.0546 -10.6195 -10.4908 -10.3232 -10.1998 -10.0925 -10.0584 2.7450 4.0115 4.0938 4.8384 5.3928 5.8082 6.1310 6.9604 7.1939 7.5381 7.8296 8.3734 8.9234 9.0402 9.2234 9.8851 10.4143 10.8485 12.5105 13.1427 13.8501 15.0281 20.8897 21.6079 22.3409 22.6570 23.5322 23.8197 24.2499 24.6113 24.6178 25.1523 25.5889 26.1820 26.2840 26.6944 26.9973 27.5370 27.8457 28.0990 28.3516 28.6518 29.2461 29.6896 30.3650 30.6200 30.7131 31.2944 31.6491 31.7792 31.9359 32.1657 32.5702 32.6936 32.8166 33.0467 33.2789 33.8947 34.2376 34.9285 35.0929 35.2419 35.6627 35.9962 36.4531 36.9464 37.3408 37.6904 37.9006 39.2329 40.1679 41.4091 42.3779 42.8626 44.9040 46.4190 46.6363 46.9878 47.1360 47.5734 47.8076 47.8964 47.9367 48.0318 48.0582 48.2405 48.3457 48.3752 48.4959 48.6227 48.6956 49.0060 49.1436 49.2083 49.3219 49.4878 49.9418 50.2045 50.9214 51.1938 51.9026 52.4443 52.9410 53.2162 53.7025 54.2128 55.0972 56.5367 62.7318 64.8397 65.6617 66.6687 66.8829 67.6329 68.3799 69.4625 69.7037 70.7760 72.6551 73.0423 73.1449 74.2694 74.4922 74.7530 75.5785 79.0856 79.4013 83.7579 87.4846 88.9441 89.3575 270.8892 687.7628 689.8828 691.4259 693.5558 695.9428 695.9696 698.7026 890.0907 890.8731 898.4479 -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 -0.916141 0.502985 0.501812 0.473424 -0.920706 0.463512 -0.768224 0.518793 0.462725 0.483267 -0.905642 0.474967 -0.888238 0.468010 0.468837 -0.927126 0.469501 0.466187 -0.850655 0.478281 0.485205 0.697586 -0.416157 -0.416046 -0.406158 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 8.9161 0.4970 0.4982 0.5266 8.9207 0.5365 8.7682 0.4812 0.5373 0.5167 8.9056 0.5250 8.8882 0.5320 0.5312 8.9271 0.5305 0.5338 8.8507 0.5217 0.5148 4.3024 9.4162 9.4160 9.4062 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 -0.9161 0.5030 0.5018 0.4734 -0.9207 0.4635 -0.7682 0.5188 0.4627 0.4833 -0.9056 0.4750 -0.8882 0.4680 0.4688 -0.9271 0.4695 0.4662 -0.8507 0.4783 0.4852 0.6976 -0.4162 -0.4160 -0.4062 1.6631 0.7747 0.7742 0.7610 1.6333 0.8045 1.8743 0.7560 0.7978 0.7460 1.6627 0.8012 1.6640 0.7660 0.7914 1.6460 0.7997 0.8083 1.7525 0.7626 0.7498 3.6629 0.9867 0.9906 0.9894 1.6631 0.7747 0.7742 0.7610 1.6333 0.8045 1.8743 0.7560 0.7978 0.7460 1.6627 0.8012 1.6640 0.7660 0.7914 1.6460 0.7997 0.8083 1.7525 0.7626 0.7498 3.6629 0.9867 0.9906 0.9894 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.5284 0.5129 0.5518 0.2442 0.2614 0.7607 0.6878 0.7204 0.1779 0.1183 0.1965 0.7373 0.8999 0.6222 0.7668 0.7145 0.1528 0.6773 0.6558 0.1219 0.7394 0.7487 0.8560 0.8807 0.9585 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010110109 -857.950510908410 16.72243 -15.24431 1.47812 10.19425 -9.44066 0.75359 -2.06245 1.97624 -0.08621 1.66138 4.22288 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:.7815,1.5727,1.2506;1.5178,.922,1.5802;.9877,1.8437,.2618;2.2841,-.3826,2.8811;1.9658,-1.9831,.2606;1.9589,-1.4764,-.5737;-1.4243,.296,1.1963;-.0938,1.0511,1.2336;1.0294,-2.1243,.4517;-1.7495,.1933,2.0976;2.5373,-.061,2.0084;2.3749,-.8229,1.3915;-1.406,2.2149,-1.9461;-1.8537,2.6704,-1.2259;-1.5209,1.2792,-1.7334;1.2107,2.1814,-1.1396;1.509,1.3357,-1.5317;.294,2.2935,-1.483;1.7299,-.3977,-2.0394;.8186,-.6134,-2.2671;2.2372,-.5955,-2.8342;-1.6944,-.8672,.3721;-1.3366,-.5466,-.9537;-.9326,-1.9933,.7646;-3.0452,-1.2195,.4157; 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 808.2271311720 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 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7815,1.5727,1.2506;1.5178,.922,1.5802;.9877,1.8437,.2618;2.2841,-.3826,2.8811;1.9658,-1.9831,.2606;1.9589,-1.4764,-.5737;-1.4243,.296,1.1963;-.0938,1.0511,1.2336;1.0294,-2.1243,.4517;-1.7495,.1933,2.0976;2.5373,-.061,2.0084;2.3749,-.8229,1.3915;-1.406,2.2149,-1.9461;-1.8537,2.6704,-1.2259;-1.5209,1.2792,-1.7334;1.2107,2.1814,-1.1396;1.509,1.3357,-1.5317;.294,2.2935,-1.483;1.7299,-.3977,-2.0394;.8186,-.6134,-2.2671;2.2372,-.5955,-2.8342;-1.6944,-.8672,.3721;-1.3366,-.5466,-.9537;-.9326,-1.9933,.7646;-3.0452,-1.2195,.4157; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1769 GEPOL Volume 1145.6781 GEPOL Surface-area 831.8993 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02730051 808.22713117 -1666.25443168 -2799.36928472 1133.11485304 -0.07577136 -1710.73595810 852.70865759 2.00623735 51.000045770702 51.000045770702 102.000091541404 -54.240719321995 -4.636332595332 -58.877051917327 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 -681.6299 -681.5004 -681.3078 -531.2984 -530.9167 -530.4957 -530.4582 -530.3698 -530.2195 -530.2089 -191.8651 -35.4506 -34.1980 -34.0577 -31.7944 -30.8911 -30.6004 -30.4664 -30.0978 -29.9903 -29.8839 -17.3417 -17.0813 -16.9594 -16.5263 -16.2457 -16.1752 -16.1089 -16.0496 -15.6800 -15.0497 -14.9273 -13.5652 -13.2933 -13.0842 -12.8151 -12.6815 -12.6005 -12.4895 -12.3924 -12.0820 -11.8443 -11.8070 -11.3602 -11.0585 -10.6177 -10.4872 -10.3201 -10.2015 -10.0901 -10.0644 2.7480 4.0055 4.0888 4.8368 5.3952 5.8103 6.1237 6.9401 7.1940 7.5450 7.8294 8.3782 8.9224 9.0411 9.2253 9.8925 10.4242 10.8388 12.5090 13.1335 13.8459 15.0294 20.8788 21.6080 22.3611 22.6625 23.5255 23.8086 24.2538 24.6135 24.6396 25.1614 25.5869 26.1849 26.2774 26.6973 26.9922 27.5517 27.8345 28.0821 28.3401 28.6387 29.2371 29.6906 30.3579 30.6214 30.7159 31.2795 31.6559 31.7719 31.9345 32.1473 32.5805 32.6942 32.8099 33.0398 33.2713 33.8868 34.2281 34.9394 35.0942 35.2548 35.6626 35.9982 36.4574 36.9568 37.3378 37.7000 37.9016 39.2017 40.1681 41.4070 42.3709 42.8413 44.9031 46.4347 46.6535 46.9990 47.1432 47.5826 47.8183 47.8940 47.9441 48.0332 48.0599 48.2515 48.3436 48.3728 48.4923 48.6262 48.6999 49.0161 49.1417 49.2209 49.3203 49.4811 49.9438 50.1560 50.9378 51.1852 51.9064 52.4666 52.9591 53.2063 53.7122 54.2194 55.0786 56.5307 62.7230 64.8157 65.6551 66.6090 66.9042 67.6201 68.3861 69.4664 69.7293 70.7837 72.6328 73.0487 73.0944 74.2877 74.5027 74.7704 75.5744 79.1123 79.4577 83.7544 87.4729 88.9556 89.3622 270.8875 687.7502 689.8469 691.3986 693.5746 695.9508 695.9735 698.7242 890.1040 890.8855 898.4580 -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 -0.916631 0.502790 0.501933 0.473376 -0.921047 0.463501 -0.768402 0.519203 0.462712 0.483497 -0.905637 0.474893 -0.887729 0.468181 0.468707 -0.927451 0.469497 0.465982 -0.850536 0.478437 0.485316 0.697021 -0.415678 -0.416047 -0.405888 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 8.9166 0.4972 0.4981 0.5266 8.9210 0.5365 8.7684 0.4808 0.5373 0.5165 8.9056 0.5251 8.8877 0.5318 0.5313 8.9275 0.5305 0.5340 8.8505 0.5216 0.5147 4.3030 9.4157 9.4160 9.4059 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 -0.9166 0.5028 0.5019 0.4734 -0.9210 0.4635 -0.7684 0.5192 0.4627 0.4835 -0.9056 0.4749 -0.8877 0.4682 0.4687 -0.9275 0.4695 0.4660 -0.8505 0.4784 0.4853 0.6970 -0.4157 -0.4160 -0.4059 1.6626 0.7748 0.7740 0.7610 1.6330 0.8046 1.8741 0.7553 0.7980 0.7458 1.6627 0.8013 1.6646 0.7658 0.7911 1.6451 0.7998 0.8086 1.7528 0.7622 0.7497 3.6636 0.9870 0.9907 0.9896 1.6626 0.7748 0.7740 0.7610 1.6330 0.8046 1.8741 0.7553 0.7980 0.7458 1.6627 0.8013 1.6646 0.7658 0.7911 1.6451 0.7998 0.8086 1.7528 0.7622 0.7497 3.6636 0.9870 0.9907 0.9896 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.5286 0.5137 0.5499 0.2441 0.2605 0.7608 0.6877 0.7200 0.1781 0.1185 0.1977 0.7371 0.8987 0.6221 0.7668 0.7156 0.1528 0.6771 0.6560 0.1220 0.7396 0.7486 0.8580 0.8801 0.9588 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010101062 -857.950520853413 16.62848 -15.18392 1.44456 10.12566 -9.38790 0.73776 -2.14113 2.02791 -0.11322 1.62599 4.13295 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:.7815,1.5727,1.2506;1.5178,.922,1.5802;.9877,1.8437,.2618;2.2841,-.3826,2.8811;1.9658,-1.9831,.2606;1.9589,-1.4764,-.5737;-1.4243,.296,1.1963;-.0938,1.0511,1.2336;1.0294,-2.1243,.4517;-1.7495,.1933,2.0976;2.5373,-.061,2.0084;2.3749,-.8229,1.3915;-1.406,2.2149,-1.9461;-1.8537,2.6704,-1.2259;-1.5209,1.2792,-1.7334;1.2107,2.1814,-1.1396;1.509,1.3357,-1.5317;.294,2.2935,-1.483;1.7299,-.3977,-2.0394;.8186,-.6134,-2.2671;2.2372,-.5955,-2.8342;-1.6944,-.8672,.3721;-1.3366,-.5466,-.9537;-.9326,-1.9933,.7646;-3.0452,-1.2195,.4157; 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 808.2271311720 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 0.014 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7815,1.5727,1.2506;1.5178,.922,1.5802;.9877,1.8437,.2618;2.2841,-.3826,2.8811;1.9658,-1.9831,.2606;1.9589,-1.4764,-.5737;-1.4243,.296,1.1963;-.0938,1.0511,1.2336;1.0294,-2.1243,.4517;-1.7495,.1933,2.0976;2.5373,-.061,2.0084;2.3749,-.8229,1.3915;-1.406,2.2149,-1.9461;-1.8537,2.6704,-1.2259;-1.5209,1.2792,-1.7334;1.2107,2.1814,-1.1396;1.509,1.3357,-1.5317;.294,2.2935,-1.483;1.7299,-.3977,-2.0394;.8186,-.6134,-2.2671;2.2372,-.5955,-2.8342;-1.6944,-.8672,.3721;-1.3366,-.5466,-.9537;-.9326,-1.9933,.7646;-3.0452,-1.2195,.4157; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1769 GEPOL Volume 1145.6781 GEPOL Surface-area 831.8993 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02731591 808.22713117 -1666.25444708 -2799.36984026 1133.11539318 -0.07577088 -1710.73686638 852.70955048 2.00623632 51.000045771191 51.000045771191 102.000091542381 -54.240745962626 -4.636333579115 -58.877079541742 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 -681.6314 -681.5001 -681.3070 -531.3010 -530.9213 -530.4969 -530.4617 -530.3672 -530.2200 -530.2057 -191.8642 -35.4506 -34.1983 -34.0573 -31.7947 -30.8931 -30.6008 -30.4676 -30.0974 -29.9904 -29.8832 -17.3417 -17.0815 -16.9594 -16.5281 -16.2460 -16.1760 -16.1085 -16.0498 -15.6801 -15.0495 -14.9274 -13.5650 -13.2938 -13.0839 -12.8154 -12.6824 -12.6008 -12.4898 -12.3927 -12.0822 -11.8447 -11.8075 -11.3602 -11.0576 -10.6191 -10.4872 -10.3205 -10.2020 -10.0901 -10.0635 2.7475 4.0049 4.0885 4.8369 5.3950 5.8098 6.1235 6.9395 7.1940 7.5450 7.8294 8.3782 8.9224 9.0413 9.2251 9.8926 10.4243 10.8389 12.5094 13.1339 13.8462 15.0299 20.8788 21.6080 22.3611 22.6618 23.5255 23.8082 24.2539 24.6135 24.6397 25.1612 25.5869 26.1849 26.2768 26.6968 26.9917 27.5518 27.8343 28.0816 28.3399 28.6386 29.2368 29.6902 30.3579 30.6205 30.7158 31.2789 31.6554 31.7717 31.9343 32.1468 32.5802 32.6941 32.8097 33.0395 33.2713 33.8868 34.2277 34.9394 35.0939 35.2547 35.6626 35.9981 36.4573 36.9568 37.3375 37.7001 37.9015 39.2012 40.1680 41.4070 42.3705 42.8411 44.9032 46.4347 46.6536 46.9987 47.1432 47.5813 47.8172 47.8939 47.9440 48.0336 48.0588 48.2518 48.3434 48.3732 48.4912 48.6261 48.7000 49.0162 49.1418 49.2209 49.3204 49.4808 49.9436 50.1556 50.9379 51.1851 51.9067 52.4667 52.9586 53.2060 53.7125 54.2191 55.0781 56.5308 62.7235 64.8142 65.6552 66.6081 66.9046 67.6202 68.3859 69.4663 69.7298 70.7841 72.6313 73.0490 73.0930 74.2877 74.5028 74.7710 75.5745 79.1123 79.4580 83.7552 87.4732 88.9560 89.3624 270.8883 687.7474 689.8454 691.3969 693.5750 695.9519 695.9736 698.7230 890.1036 890.8857 898.4578 -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 -0.916719 0.502788 0.501937 0.473365 -0.921063 0.463521 -0.768367 0.519247 0.462709 0.483495 -0.905650 0.474904 -0.887743 0.468219 0.468696 -0.927396 0.469489 0.465944 -0.850604 0.478451 0.485353 0.697053 -0.415691 -0.416058 -0.405882 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 8.9167 0.4972 0.4981 0.5266 8.9211 0.5365 8.7684 0.4808 0.5373 0.5165 8.9056 0.5251 8.8877 0.5318 0.5313 8.9274 0.5305 0.5341 8.8506 0.5215 0.5146 4.3029 9.4157 9.4161 9.4059 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 -0.9167 0.5028 0.5019 0.4734 -0.9211 0.4635 -0.7684 0.5192 0.4627 0.4835 -0.9056 0.4749 -0.8877 0.4682 0.4687 -0.9274 0.4695 0.4659 -0.8506 0.4785 0.4854 0.6971 -0.4157 -0.4161 -0.4059 1.6625 0.7748 0.7740 0.7610 1.6330 0.8046 1.8741 0.7553 0.7980 0.7458 1.6626 0.8013 1.6646 0.7657 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