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:.3688,1.4551,1.4891;1.3326,1.1249,1.3842;.187,1.971,.6263;2.6493,-.3422,.9766;1.3723,-.6869,-2.8531;1.879,-1.449,-2.5554;-.9999,-.5963,1.3637;-.2418,.5878,1.4523;.5597,-.7264,-2.3285;-1.9473,-.4112,1.5628;2.739,.6177,1.0009;2.7649,.8881,.0553;-3.5625,-.109,2.0613;-4.1199,-.461,1.359;-3.7023,-.7138,2.798;.0794,2.6268,-.7799;.9204,2.3067,-1.1758;-.6069,2.1226,-1.2322;2.4185,1.4451,-1.5828;2.1033,.6696,-2.1059;3.0973,1.8719,-2.1154;-.7637,-1.4363,.2035;-1.7143,-2.4559,.105;-.8169,-.6811,-1.0064;.5213,-1.9861,.3086; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 797.7999338260 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.001e-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:.3688,1.4551,1.4891;1.3326,1.1249,1.3842;.187,1.971,.6263;2.6493,-.3422,.9766;1.3723,-.6869,-2.8531;1.879,-1.449,-2.5554;-.9999,-.5963,1.3637;-.2418,.5878,1.4523;.5597,-.7264,-2.3285;-1.9473,-.4112,1.5628;2.739,.6177,1.0009;2.7649,.8881,.0553;-3.5625,-.109,2.0613;-4.1199,-.461,1.359;-3.7023,-.7138,2.798;.0794,2.6268,-.7799;.9204,2.3067,-1.1758;-.6069,2.1226,-1.2322;2.4185,1.4451,-1.5828;2.1033,.6696,-2.1059;3.0973,1.8719,-2.1154;-.7637,-1.4363,.2035;-1.7143,-2.4559,.105;-.8169,-.6811,-1.0064;.5213,-1.9861,.3086; 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 1768 GEPOL Volume 1152.7500 GEPOL Surface-area 858.3165 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02190268 797.79993383 -1655.82183650 -2779.64148173 1123.81964523 -0.07594958 -1710.71901027 852.69710760 2.00624465 50.999937834326 50.999937834326 101.999875668651 -54.240494969138 -4.635889010293 -58.876383979431 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 -681.4325 -681.2493 -681.2468 -531.3753 -530.6052 -530.5678 -530.5565 -530.4981 -530.4613 -529.9415 -191.7103 -35.2703 -33.9673 -33.9508 -31.8542 -30.7133 -30.6025 -30.4984 -30.3836 -30.0276 -29.6178 -17.2176 -17.0319 -16.8544 -16.4261 -16.2374 -16.1823 -16.1557 -16.1128 -15.6911 -14.8988 -14.7614 -13.5734 -13.2893 -12.9429 -12.8181 -12.7428 -12.6204 -12.3960 -12.2576 -11.9259 -11.7720 -11.6667 -11.2296 -10.9342 -10.4402 -10.4363 -10.3586 -10.2977 -10.2835 -9.9349 2.8918 3.6842 4.4247 4.5434 4.8711 6.1020 6.4199 6.6911 7.1624 7.6340 7.9521 8.0933 8.5365 8.8232 9.4211 9.6341 10.2824 10.5005 12.6947 13.0951 14.0455 15.1271 20.9581 21.3931 22.8326 23.1692 23.4434 23.8880 24.1633 24.4239 24.7088 25.0720 25.6651 25.9919 26.1132 26.3806 27.1684 27.3648 27.7676 28.0875 28.1966 28.5389 29.6157 30.0574 30.1669 30.6920 30.8994 31.2825 31.4762 31.7166 31.9737 32.2120 32.2949 32.5085 32.9404 33.1314 33.4586 33.7484 33.9169 34.5046 34.9311 35.2672 35.8532 36.2769 36.3950 36.9426 37.1493 37.5573 37.9477 38.5859 38.6976 40.2230 41.2996 42.2184 44.9420 46.4316 46.5315 46.9374 47.1358 47.2234 47.6613 47.8451 47.9405 48.0215 48.1716 48.2405 48.3258 48.3589 48.5372 48.6525 48.7227 48.8383 48.9042 49.0738 49.3534 49.5178 49.5406 49.9118 51.1105 51.2185 51.5297 52.4996 52.8794 53.3330 53.8618 54.2825 56.0523 56.8894 62.8965 64.9762 66.1559 66.9301 67.3887 67.6611 68.1405 69.4997 69.6141 70.9399 72.2144 72.6383 73.4540 73.8748 73.9685 74.8189 75.9818 77.5163 80.1039 83.8460 87.2893 88.9862 89.3736 270.7267 687.3048 688.9986 691.7527 693.3745 694.6866 696.8289 698.7776 890.1959 891.1961 898.6634 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 -0.906765 0.497685 0.496937 0.471120 -0.892661 0.468810 -0.816346 0.525882 0.473121 0.494434 -0.897520 0.475383 -0.866313 0.474567 0.474325 -0.896961 0.473650 0.470645 -0.894603 0.475666 0.475451 0.678085 -0.410082 -0.429538 -0.414969 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 8.9068 0.5023 0.5031 0.5289 8.8927 0.5312 8.8163 0.4741 0.5269 0.5056 8.8975 0.5246 8.8663 0.5254 0.5257 8.8970 0.5263 0.5294 8.8946 0.5243 0.5245 4.3219 9.4101 9.4295 9.4150 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 -0.9068 0.4977 0.4969 0.4711 -0.8927 0.4688 -0.8163 0.5259 0.4731 0.4944 -0.8975 0.4754 -0.8663 0.4746 0.4743 -0.8970 0.4737 0.4706 -0.8946 0.4757 0.4755 0.6781 -0.4101 -0.4295 -0.4150 1.6820 0.7802 0.7822 0.7679 1.6619 0.7654 1.8177 0.7427 0.7904 0.7742 1.6738 0.7963 1.6920 0.7595 0.7593 1.6734 0.7982 0.7672 1.7021 0.7971 0.7596 3.6971 0.9853 0.9754 0.9766 1.6820 0.7802 0.7822 0.7679 1.6619 0.7654 1.8177 0.7427 0.7904 0.7742 1.6738 0.7963 1.6920 0.7595 0.7593 1.6734 0.7982 0.7672 1.7021 0.7971 0.7596 3.6971 0.9853 0.9754 0.9766 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5579 0.5615 0.4858 0.2234 0.2201 0.7564 0.7658 0.7009 0.1632 0.2524 0.6115 0.8982 0.1526 0.6565 0.1378 0.7598 0.7603 0.6589 0.7587 0.1373 0.6311 0.7573 0.9517 0.8413 0.9305 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 19 6 7 6 9 6 21 9 12 10 11 11 18 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009725275 -857.947364221224 7.19337 -6.57158 0.62179 14.34883 -13.31689 1.03194 -0.85348 0.00429 -0.84919 1.47399 3.74658 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:.3703,1.4543,1.4887;1.3342,1.1251,1.3822;.1858,1.9689,.6257;2.6495,-.3444,.9707;1.3721,-.6879,-2.8477;1.8838,-1.4479,-2.5516;-.9989,-.5969,1.3654;-.239,.5857,1.4546;.5614,-.7325,-2.3203;-1.947,-.4118,1.5628;2.74,.6152,.9987;2.7656,.8895,.0542;-3.5615,-.1086,2.0581;-4.1169,-.4622,1.3553;-3.7025,-.7126,2.7951;.0792,2.6289,-.7783;.9193,2.3093,-1.1761;-.6082,2.1276,-1.232;2.4164,1.4467,-1.5834;2.1015,.6695,-2.1046;3.0943,1.8734,-2.1172;-.7648,-1.4361,.2038;-1.7172,-2.4545,.1052;-.8198,-.6797,-1.0052;.5195,-1.9868,.3069; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 797.9393736970 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.002e-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 0.012 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:.3703,1.4543,1.4887;1.3342,1.1251,1.3822;.1858,1.9689,.6257;2.6495,-.3444,.9707;1.3721,-.6879,-2.8477;1.8838,-1.4479,-2.5516;-.9989,-.5969,1.3654;-.239,.5857,1.4546;.5614,-.7325,-2.3203;-1.947,-.4118,1.5628;2.74,.6152,.9987;2.7656,.8895,.0542;-3.5615,-.1086,2.0581;-4.1169,-.4622,1.3553;-3.7025,-.7126,2.7951;.0792,2.6289,-.7783;.9193,2.3093,-1.1761;-.6082,2.1276,-1.232;2.4164,1.4467,-1.5834;2.1015,.6695,-2.1046;3.0943,1.8734,-2.1172;-.7648,-1.4361,.2038;-1.7172,-2.4545,.1052;-.8198,-.6797,-1.0052;.5195,-1.9868,.3069; 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 1768 GEPOL Volume 1152.7810 GEPOL Surface-area 858.2561 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02193727 797.93937370 -1655.96131097 -2779.92074402 1123.95943305 -0.07593379 -1710.71907051 852.69713324 2.00624466 50.999938244818 50.999938244818 101.999876489636 -54.240533899879 -4.635934333720 -58.876468233600 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 -681.4385 -681.2538 -681.2448 -531.3772 -530.6191 -530.5680 -530.5572 -530.4899 -530.4541 -529.9313 -191.7113 -35.2730 -33.9665 -33.9571 -31.8534 -30.7108 -30.6105 -30.4995 -30.3811 -30.0233 -29.6127 -17.2150 -17.0303 -16.8548 -16.4245 -16.2336 -16.1878 -16.1572 -16.1114 -15.6896 -14.8994 -14.7619 -13.5748 -13.2904 -12.9447 -12.8183 -12.7438 -12.6231 -12.3972 -12.2600 -11.9238 -11.7737 -11.6684 -11.2318 -10.9353 -10.4396 -10.4371 -10.3563 -10.3012 -10.2799 -9.9307 2.8925 3.6840 4.4255 4.5454 4.8728 6.1001 6.4190 6.6888 7.1615 7.6344 7.9544 8.0977 8.5400 8.8327 9.4301 9.6354 10.2904 10.5019 12.6933 13.0942 14.0498 15.1314 20.9563 21.3949 22.8267 23.1649 23.4424 23.8927 24.1624 24.4243 24.7062 25.0731 25.6637 25.9894 26.1138 26.3804 27.1659 27.3627 27.7685 28.0898 28.1904 28.5373 29.6166 30.0613 30.1673 30.6960 30.9009 31.2880 31.4785 31.7145 31.9758 32.2174 32.2847 32.5033 32.9401 33.1381 33.4551 33.7553 33.9151 34.5212 34.9353 35.2703 35.8515 36.2749 36.3777 36.9471 37.1524 37.5536 37.9443 38.5882 38.6936 40.2259 41.3050 42.2088 44.9434 46.4272 46.5332 46.9407 47.1284 47.2305 47.6580 47.8450 47.9395 48.0228 48.1705 48.2380 48.3246 48.3625 48.5396 48.6515 48.7262 48.8389 48.9017 49.0734 49.3540 49.5208 49.5454 49.9231 51.1039 51.2204 51.5285 52.5085 52.8837 53.3381 53.8680 54.2861 56.0467 56.8848 62.8887 64.9788 66.1657 66.9443 67.4049 67.6739 68.1366 69.5235 69.6269 70.9349 72.2208 72.6434 73.4359 73.8822 73.9649 74.8501 75.9588 77.5231 80.1076 83.8482 87.3010 88.9839 89.3791 270.7232 687.3163 688.9992 691.7671 693.3739 694.7062 696.8424 698.7806 890.1996 891.1979 898.6715 -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 -0.906837 0.497661 0.496988 0.471132 -0.892660 0.468775 -0.816407 0.525868 0.473276 0.494490 -0.897544 0.475342 -0.866306 0.474609 0.474364 -0.896981 0.473656 0.470670 -0.894659 0.475617 0.475406 0.678032 -0.410273 -0.429470 -0.414749 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 8.9068 0.5023 0.5030 0.5289 8.8927 0.5312 8.8164 0.4741 0.5267 0.5055 8.8975 0.5247 8.8663 0.5254 0.5256 8.8970 0.5263 0.5293 8.8947 0.5244 0.5246 4.3220 9.4103 9.4295 9.4147 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 -0.9068 0.4977 0.4970 0.4711 -0.8927 0.4688 -0.8164 0.5259 0.4733 0.4945 -0.8975 0.4753 -0.8663 0.4746 0.4744 -0.8970 0.4737 0.4707 -0.8947 0.4756 0.4754 0.6780 -0.4103 -0.4295 -0.4147 1.6819 0.7803 0.7821 0.7679 1.6620 0.7654 1.8178 0.7427 0.7903 0.7741 1.6738 0.7964 1.6921 0.7595 0.7592 1.6733 0.7982 0.7671 1.7020 0.7971 0.7597 3.6972 0.9850 0.9755 0.9769 1.6819 0.7803 0.7821 0.7679 1.6620 0.7654 1.8178 0.7427 0.7903 0.7741 1.6738 0.7964 1.6921 0.7595 0.7592 1.6733 0.7982 0.7671 1.7020 0.7971 0.7597 3.6972 0.9850 0.9755 0.9769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5580 0.5614 0.4857 0.2233 0.2201 0.7564 0.7659 0.7006 0.1635 0.2525 0.6114 0.8982 0.1527 0.6565 0.1378 0.7597 0.7603 0.6589 0.7588 0.1374 0.6309 0.7574 0.9514 0.8413 0.9308 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 19 6 7 6 9 6 21 9 12 10 11 11 18 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009729060 -857.947359655765 7.21328 -6.58462 0.62866 14.34454 -13.31419 1.03035 -0.85729 0.00247 -0.85482 1.47904 3.75942 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:.3749,1.4511,1.4874;1.337,1.118,1.3779;.1917,1.9729,.6284;2.6548,-.3493,.9619;1.3764,-.6932,-2.8312;1.8889,-1.4513,-2.5288;-.9969,-.5979,1.3685;-.2378,.5844,1.4488;.5646,-.7366,-2.3047;-1.9466,-.4132,1.5615;2.7433,.6104,.989;2.7654,.8844,.0446;-3.5582,-.1083,2.0498;-4.1116,-.4619,1.3458;-3.7006,-.7135,2.7851;.0766,2.6358,-.7734;.9159,2.3179,-1.1739;-.6118,2.1367,-1.2273;2.4093,1.4525,-1.5865;2.0947,.673,-2.1054;3.0868,1.8791,-2.1211;-.7672,-1.4367,.205;-1.7225,-2.4537,.1075;-.8255,-.6801,-1.0031;.5158,-1.9885,.3052; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 798.2861668770 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 1.992e-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:.3749,1.4511,1.4874;1.337,1.118,1.3779;.1917,1.9729,.6284;2.6548,-.3493,.9619;1.3764,-.6932,-2.8312;1.8889,-1.4513,-2.5288;-.9969,-.5979,1.3685;-.2378,.5844,1.4488;.5646,-.7366,-2.3047;-1.9466,-.4132,1.5615;2.7433,.6104,.989;2.7654,.8844,.0446;-3.5582,-.1083,2.0498;-4.1116,-.4619,1.3458;-3.7006,-.7135,2.7851;.0766,2.6358,-.7734;.9159,2.3179,-1.1739;-.6118,2.1367,-1.2273;2.4093,1.4525,-1.5865;2.0947,.673,-2.1054;3.0868,1.8791,-2.1211;-.7672,-1.4367,.205;-1.7225,-2.4537,.1075;-.8255,-.6801,-1.0031;.5158,-1.9885,.3052; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1766 GEPOL Volume 1152.6607 GEPOL Surface-area 858.1455 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02204871 798.28616688 -1656.30821558 -2780.60538708 1124.29717149 -0.07593150 -1710.72019213 852.69814343 2.00624360 50.999944278923 50.999944278923 101.999888557845 -54.240665918635 -4.636076648498 -58.876742567133 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 -681.4418 -681.2599 -681.2430 -531.3721 -530.6168 -530.5620 -530.5546 -530.4857 -530.4681 -529.9370 -191.7113 -35.2775 -33.9683 -33.9630 -31.8490 -30.7107 -30.6187 -30.4991 -30.3810 -30.0173 -29.6117 -17.2093 -17.0303 -16.8516 -16.4271 -16.2328 -16.1902 -16.1608 -16.1086 -15.6875 -14.9005 -14.7620 -13.5761 -13.2948 -12.9469 -12.8214 -12.7436 -12.6259 -12.3986 -12.2624 -11.9210 -11.7754 -11.6695 -11.2346 -10.9414 -10.4377 -10.4350 -10.3568 -10.3021 -10.2785 -9.9344 2.8926 3.6859 4.4226 4.5528 4.8752 6.1003 6.4203 6.6906 7.1595 7.6365 7.9641 8.1052 8.5453 8.8406 9.4479 9.6369 10.2959 10.5234 12.6963 13.0896 14.0489 15.1402 20.9540 21.4048 22.8219 23.1563 23.4331 23.8950 24.1672 24.4204 24.6980 25.0758 25.6634 25.9844 26.1026 26.3791 27.1586 27.3555 27.7632 28.0925 28.2029 28.5360 29.6160 30.0560 30.1615 30.6944 30.9195 31.2992 31.4839 31.7178 31.9844 32.2223 32.2744 32.5071 32.9432 33.1469 33.4468 33.7611 33.9123 34.5508 34.9410 35.2800 35.8469 36.2745 36.3547 36.9604 37.1399 37.5445 37.9416 38.5967 38.6970 40.2446 41.2645 42.2080 44.9332 46.4099 46.5384 46.9415 47.1247 47.2317 47.6581 47.8371 47.9432 48.0227 48.1670 48.2372 48.3282 48.3675 48.5402 48.6526 48.7302 48.8435 48.8936 49.0761 49.3598 49.5305 49.5523 49.9594 51.1108 51.2151 51.5344 52.5218 52.8958 53.3270 53.8725 54.2866 56.0471 56.8796 62.8699 64.9898 66.1747 66.9792 67.4160 67.6845 68.1590 69.5982 69.6745 70.9414 72.2317 72.6578 73.4374 73.9043 73.9681 74.8884 75.9178 77.5129 80.1040 83.8508 87.3115 88.9847 89.3981 270.7173 687.3271 689.0233 691.7902 693.3757 694.7325 696.8653 698.8129 890.2164 891.2040 898.6919 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 -0.907038 0.497534 0.496924 0.471074 -0.892925 0.468928 -0.816981 0.526077 0.473712 0.494860 -0.897670 0.475192 -0.866074 0.474691 0.474468 -0.897028 0.473748 0.470713 -0.894975 0.475857 0.475266 0.677767 -0.410953 -0.429248 -0.413923 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 8.9070 0.5025 0.5031 0.5289 8.8929 0.5311 8.8170 0.4739 0.5263 0.5051 8.8977 0.5248 8.8661 0.5253 0.5255 8.8970 0.5263 0.5293 8.8950 0.5241 0.5247 4.3222 9.4110 9.4292 9.4139 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 -0.9070 0.4975 0.4969 0.4711 -0.8929 0.4689 -0.8170 0.5261 0.4737 0.4949 -0.8977 0.4752 -0.8661 0.4747 0.4745 -0.8970 0.4737 0.4707 -0.8950 0.4759 0.4753 0.6778 -0.4110 -0.4292 -0.4139 1.6815 0.7804 0.7823 0.7679 1.6620 0.7654 1.8174 0.7423 0.7899 0.7736 1.6735 0.7966 1.6927 0.7594 0.7591 1.6733 0.7981 0.7670 1.7017 0.7968 0.7598 3.6979 0.9842 0.9759 0.9781 1.6815 0.7804 0.7823 0.7679 1.6620 0.7654 1.8174 0.7423 0.7899 0.7736 1.6735 0.7966 1.6927 0.7594 0.7591 1.6733 0.7981 0.7670 1.7017 0.7968 0.7598 3.6979 0.9842 0.9759 0.9781 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5583 0.5614 0.4849 0.2232 0.2202 0.7565 0.7657 0.6997 0.1641 0.2529 0.6106 0.8980 0.1532 0.6563 0.1383 0.7596 0.7602 0.6587 0.7589 0.1375 0.6298 0.7574 0.9506 0.8413 0.9319 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 19 6 7 6 9 6 21 9 12 10 11 11 18 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009739919 -857.947370035243 7.24617 -6.61657 0.62960 14.35150 -13.31928 1.03222 -0.87096 0.00508 -0.86588 1.48715 3.78004 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:.3749,1.4511,1.4874;1.337,1.118,1.3779;.1917,1.9729,.6284;2.6548,-.3493,.9619;1.3764,-.6932,-2.8312;1.8889,-1.4513,-2.5288;-.9969,-.5979,1.3685;-.2378,.5844,1.4488;.5646,-.7366,-2.3047;-1.9466,-.4132,1.5615;2.7433,.6104,.989;2.7654,.8844,.0446;-3.5582,-.1083,2.0498;-4.1116,-.4619,1.3458;-3.7006,-.7135,2.7851;.0766,2.6358,-.7734;.9159,2.3179,-1.1739;-.6118,2.1367,-1.2273;2.4093,1.4525,-1.5865;2.0947,.673,-2.1054;3.0868,1.8791,-2.1211;-.7672,-1.4367,.205;-1.7225,-2.4537,.1075;-.8255,-.6801,-1.0031;.5158,-1.9885,.3052; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 798.2861668770 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 1.992e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3749,1.4511,1.4874;1.337,1.118,1.3779;.1917,1.9729,.6284;2.6548,-.3493,.9619;1.3764,-.6932,-2.8312;1.8889,-1.4513,-2.5288;-.9969,-.5979,1.3685;-.2378,.5844,1.4488;.5646,-.7366,-2.3047;-1.9466,-.4132,1.5615;2.7433,.6104,.989;2.7654,.8844,.0446;-3.5582,-.1083,2.0498;-4.1116,-.4619,1.3458;-3.7006,-.7135,2.7851;.0766,2.6358,-.7734;.9159,2.3179,-1.1739;-.6118,2.1367,-1.2273;2.4093,1.4525,-1.5865;2.0947,.673,-2.1054;3.0868,1.8791,-2.1211;-.7672,-1.4367,.205;-1.7225,-2.4537,.1075;-.8255,-.6801,-1.0031;.5158,-1.9885,.3052; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1766 GEPOL Volume 1152.6607 GEPOL Surface-area 858.1455 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02210955 798.28616688 -1656.30827642 -2780.60547599 1124.29719956 -0.07592709 -1710.72090978 852.69880023 2.00624290 50.999944266712 50.999944266712 101.999888533424 -54.240621305993 -4.636080503320 -58.876701809314 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 -681.4399 -681.2553 -681.2470 -531.3768 -530.6152 -530.5613 -530.5513 -530.4904 -530.4664 -529.9418 -191.7080 -35.2766 -33.9669 -33.9630 -31.8501 -30.7114 -30.6184 -30.4979 -30.3807 -30.0181 -29.6129 -17.2097 -17.0307 -16.8523 -16.4276 -16.2330 -16.1900 -16.1599 -16.1089 -15.6875 -14.8999 -14.7614 -13.5764 -13.2949 -12.9474 -12.8209 -12.7430 -12.6254 -12.3984 -12.2619 -11.9210 -11.7748 -11.6688 -11.2341 -10.9424 -10.4371 -10.4345 -10.3575 -10.3019 -10.2787 -9.9351 2.8927 3.6861 4.4230 4.5524 4.8748 6.1005 6.4202 6.6905 7.1596 7.6366 7.9643 8.1050 8.5457 8.8408 9.4476 9.6365 10.2955 10.5236 12.6977 13.0903 14.0498 15.1416 20.9539 21.4048 22.8215 23.1560 23.4328 23.8947 24.1672 24.4208 24.6982 25.0761 25.6636 25.9847 26.1029 26.3794 27.1583 27.3553 27.7636 28.0925 28.2027 28.5358 29.6160 30.0560 30.1616 30.6941 30.9194 31.2994 31.4840 31.7179 31.9843 32.2224 32.2743 32.5074 32.9430 33.1470 33.4468 33.7607 33.9126 34.5508 34.9408 35.2802 35.8469 36.2744 36.3551 36.9606 37.1403 37.5447 37.9421 38.5965 38.6969 40.2445 41.2641 42.2080 44.9337 46.4103 46.5389 46.9410 47.1242 47.2318 47.6582 47.8370 47.9440 48.0230 48.1677 48.2373 48.3280 48.3668 48.5400 48.6526 48.7306 48.8439 48.8937 49.0763 49.3602 49.5301 49.5523 49.9595 51.1105 51.2151 51.5346 52.5217 52.8956 53.3272 53.8722 54.2867 56.0471 56.8800 62.8707 64.9899 66.1759 66.9802 67.4163 67.6850 68.1596 69.5986 69.6744 70.9423 72.2318 72.6579 73.4371 73.9050 73.9685 74.8875 75.9174 77.5126 80.1031 83.8511 87.3126 88.9858 89.3997 270.7202 687.3265 689.0240 691.7910 693.3776 694.7300 696.8627 698.8094 890.2184 891.2032 898.6931 -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 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