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:.1778,1.9227,1.459;.8589,1.3048,1.948;.5128,2.0649,.4946;2.0894,-.2807,2.0058;2.1944,-.1056,-1.4449;1.5056,-.5867,-1.968;-1.9799,.5999,1.2014;-.7059,1.4094,1.3822;2.9691,-.0517,-2.0148;-2.7124,1.2055,1.0374;1.8328,.4497,2.6305;1.3833,.0133,3.3638;2.4893,-1.4641,.9035;1.7189,-2.0403,.9152;2.4335,-1.0025,.0393;.9445,2.2248,-.9395;1.4585,1.4078,-1.1529;.1291,2.1327,-1.4485;.1963,-1.3027,-2.7623;.1534,-2.2071,-2.4286;-.5304,-.8505,-2.3083;-1.9107,-.4684,.2125;-.8049,-1.2613,.5217;-3.0737,-1.2481,.2149;-1.7489,.0577,-1.1034; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 805.2080114586 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 2.120e-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:.1778,1.9227,1.459;.8589,1.3048,1.948;.5128,2.0649,.4946;2.0894,-.2807,2.0058;2.1944,-.1056,-1.4449;1.5056,-.5867,-1.968;-1.9799,.5999,1.2014;-.7059,1.4094,1.3822;2.9691,-.0517,-2.0148;-2.7124,1.2055,1.0374;1.8328,.4497,2.6305;1.3833,.0133,3.3638;2.4893,-1.4641,.9035;1.7189,-2.0403,.9152;2.4335,-1.0025,.0393;.9445,2.2248,-.9395;1.4585,1.4078,-1.1529;.1291,2.1327,-1.4485;.1963,-1.3027,-2.7623;.1534,-2.2071,-2.4286;-.5304,-.8505,-2.3083;-1.9107,-.4684,.2125;-.8049,-1.2613,.5217;-3.0737,-1.2481,.2149;-1.7489,.0577,-1.1034; 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 1754 GEPOL Volume 1153.6650 GEPOL Surface-area 854.1435 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02590598 805.20801146 -1663.23391744 -2793.81591957 1130.58200214 -0.07283083 -1710.71809599 852.69219002 2.00625515 51.000124285547 51.000124285547 102.000248571094 -54.240611927356 -4.636970081312 -58.877582008668 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 -681.4929 -681.3569 -681.2490 -531.3711 -530.5708 -530.5680 -530.5298 -530.5142 -530.2214 -530.2105 -191.7838 -35.3286 -34.0680 -33.9742 -31.8524 -30.7900 -30.5759 -30.4177 -30.1533 -29.9264 -29.8807 -17.2152 -17.1037 -17.0332 -16.3803 -16.2600 -16.2084 -16.1484 -16.0110 -15.7264 -14.9634 -14.8189 -13.5615 -13.3771 -13.0173 -12.7990 -12.6003 -12.5305 -12.4437 -12.3037 -11.8787 -11.8181 -11.7312 -11.2806 -11.0265 -10.5314 -10.4460 -10.3386 -10.2961 -10.0975 -10.0501 2.8305 4.0482 4.2022 4.5892 4.9996 5.3948 6.5568 6.9213 7.3668 7.7379 7.9157 8.5015 8.5830 9.2137 9.5572 9.8386 10.2802 10.5072 12.7235 12.9049 13.5933 15.1406 20.6306 21.8268 22.7806 23.0907 23.2702 23.7311 23.9208 24.4082 24.7363 25.0243 25.7102 26.0331 26.2067 26.4893 27.0425 27.3815 27.5598 28.0322 28.1876 28.6366 29.0641 29.8981 30.5252 30.7747 31.2599 31.4701 31.5152 31.9406 32.1673 32.2283 32.6594 32.8095 32.9327 33.0909 33.3996 33.7833 34.2151 34.2786 34.8137 35.2965 35.7546 35.8567 36.5493 36.6444 36.8946 37.3499 37.7289 38.2315 38.9869 40.4231 41.1583 42.3941 45.0594 46.3540 46.5631 46.8397 46.9981 47.5140 47.7638 47.8464 47.9621 48.0229 48.1207 48.1739 48.2887 48.4196 48.4772 48.5801 48.6340 48.6551 49.1572 49.2264 49.3679 49.5055 49.5612 49.9673 51.2165 51.3398 51.7891 52.2526 52.8873 53.2714 53.3993 54.0135 54.4672 56.6634 62.5026 65.9813 66.9690 67.1108 67.7638 67.8043 68.4595 69.3339 69.4119 70.8379 72.8389 73.2520 73.8806 74.5501 74.8501 75.2481 75.8451 78.7543 79.1818 83.4758 87.2919 88.9340 89.1577 270.5908 687.9803 689.6616 692.4311 694.4327 695.6881 695.9128 698.5834 890.0846 891.0380 898.6808 -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 -0.912337 0.506614 0.505121 0.476531 -0.892698 0.478986 -0.769484 0.521164 0.476878 0.481965 -0.907211 0.474393 -0.909574 0.459748 0.470300 -0.902256 0.479341 0.471127 -0.889331 0.470776 0.474324 0.684742 -0.410449 -0.409216 -0.429455 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 8.9123 0.4934 0.4949 0.5235 8.8927 0.5210 8.7695 0.4788 0.5231 0.5180 8.9072 0.5256 8.9096 0.5403 0.5297 8.9023 0.5207 0.5289 8.8893 0.5292 0.5257 4.3153 9.4104 9.4092 9.4295 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 -0.9123 0.5066 0.5051 0.4765 -0.8927 0.4790 -0.7695 0.5212 0.4769 0.4820 -0.9072 0.4744 -0.9096 0.4597 0.4703 -0.9023 0.4793 0.4711 -0.8893 0.4708 0.4743 0.6847 -0.4104 -0.4092 -0.4295 1.6728 0.7687 0.7717 0.8004 1.7108 0.7939 1.8735 0.7538 0.7575 0.7478 1.6595 0.7600 1.6440 0.7780 0.8012 1.6697 0.7941 0.7667 1.6687 0.7634 0.7883 3.6880 0.9825 0.9869 0.9751 1.6728 0.7687 0.7717 0.8004 1.7108 0.7939 1.8735 0.7538 0.7575 0.7478 1.6595 0.7600 1.6440 0.7780 0.8012 1.6697 0.7941 0.7667 1.6687 0.7634 0.7883 3.6880 0.9825 0.9869 0.9751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5216 0.5390 0.5382 0.2453 0.2325 0.6186 0.1803 0.6219 0.7558 0.1372 0.1533 0.1682 0.2097 0.7386 0.8871 0.7596 0.7669 0.6635 0.6393 0.7573 0.7642 0.7021 0.9313 0.9563 0.8434 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009846131 -857.951159684014 18.44008 -16.79065 1.64943 5.61894 -5.26789 0.35105 -0.52965 -0.17301 -0.70267 1.82691 4.64363 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:.1778,1.9216,1.4589;.8595,1.3005,1.943;.5103,2.0691,.4943;2.0888,-.2822,2.0059;2.194,-.1052,-1.4443;1.504,-.5838,-1.9685;-1.9802,.5992,1.2008;-.7065,1.4102,1.3801;2.9686,-.0514,-2.0143;-2.7128,1.2041,1.0387;1.8313,.4483,2.6296;1.3806,.0124,3.3615;2.4902,-1.4636,.904;1.7206,-2.0417,.915;2.4334,-1.0022,.0396;.9478,2.2258,-.938;1.4585,1.4071,-1.1514;.136,2.1409,-1.4522;.1951,-1.3042,-2.7594;.154,-2.2062,-2.4236;-.5335,-.8531,-2.3094;-1.9109,-.4688,.2123;-.8021,-1.2593,.5213;-3.0727,-1.2495,.2174;-1.7511,.0558,-1.1027; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 805.3653615692 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 2.119e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.1778,1.9216,1.4589;.8595,1.3005,1.943;.5103,2.0691,.4943;2.0888,-.2822,2.0059;2.194,-.1052,-1.4443;1.504,-.5838,-1.9685;-1.9802,.5992,1.2008;-.7065,1.4102,1.3801;2.9686,-.0514,-2.0143;-2.7128,1.2041,1.0387;1.8313,.4483,2.6296;1.3806,.0124,3.3615;2.4902,-1.4636,.904;1.7206,-2.0417,.915;2.4334,-1.0022,.0396;.9478,2.2258,-.938;1.4585,1.4071,-1.1514;.136,2.1409,-1.4522;.1951,-1.3042,-2.7594;.154,-2.2062,-2.4236;-.5335,-.8531,-2.3094;-1.9109,-.4688,.2123;-.8021,-1.2593,.5213;-3.0727,-1.2495,.2174;-1.7511,.0558,-1.1027; 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 1754 GEPOL Volume 1153.4315 GEPOL Surface-area 854.2700 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02588267 805.36536157 -1663.39124424 -2794.13766626 1130.74642202 -0.07280333 -1710.73272475 852.70684208 2.00623783 51.000120268373 51.000120268373 102.000240536745 -54.242571236663 -4.637166443727 -58.879737680390 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 -681.4925 -681.3504 -681.2487 -531.3726 -530.5732 -530.5609 -530.5228 -530.5132 -530.2235 -530.2015 -191.7785 -35.3295 -34.0648 -33.9781 -31.8534 -30.7956 -30.5820 -30.4292 -30.1585 -29.9275 -29.8824 -17.2182 -17.1066 -17.0337 -16.3839 -16.2661 -16.2170 -16.1608 -16.0070 -15.7301 -14.9656 -14.8194 -13.5633 -13.3788 -13.0187 -12.7997 -12.5980 -12.5316 -12.4418 -12.3064 -11.8798 -11.8178 -11.7291 -11.2798 -11.0231 -10.5333 -10.4471 -10.3415 -10.2977 -10.0971 -10.0478 2.8352 4.0551 4.2077 4.5929 5.0053 5.3972 6.5654 6.9256 7.3663 7.7455 7.9177 8.5037 8.5913 9.2204 9.5651 9.8411 10.2848 10.5142 12.7224 12.9230 13.5974 15.1463 20.6306 21.8201 22.7809 23.0938 23.2716 23.7311 23.9234 24.4062 24.7380 25.0292 25.7081 26.0320 26.2141 26.4936 27.0445 27.3883 27.5702 28.0343 28.1864 28.6357 29.0704 29.9064 30.5360 30.7711 31.2743 31.4756 31.5301 31.9437 32.1656 32.2350 32.6655 32.8147 32.9291 33.0970 33.4077 33.7829 34.2197 34.2782 34.8039 35.2977 35.7580 35.8645 36.5271 36.6250 36.8799 37.3438 37.7384 38.2152 38.9935 40.4382 41.1629 42.3883 45.0767 46.3697 46.5514 46.8421 47.0013 47.5143 47.7613 47.8391 47.9591 48.0229 48.1149 48.1713 48.2887 48.4220 48.4698 48.5820 48.6366 48.6532 49.1589 49.2298 49.3737 49.5094 49.5651 49.9742 51.2146 51.3541 51.7857 52.2553 52.8825 53.2846 53.3962 54.0087 54.4783 56.6783 62.5234 66.0054 66.9930 67.1328 67.7790 67.8117 68.4989 69.3386 69.4294 70.8597 72.8735 73.2977 73.9035 74.5502 74.8897 75.2543 75.8730 78.7530 79.2080 83.4837 87.3182 88.9192 89.1893 270.6148 687.9847 689.6693 692.4423 694.4380 695.7030 695.9217 698.5890 890.1071 891.0387 898.6935 -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 -0.912485 0.506636 0.505238 0.476669 -0.892713 0.479133 -0.769266 0.521123 0.476905 0.481835 -0.907274 0.474375 -0.909503 0.459780 0.470305 -0.902369 0.479411 0.471213 -0.889321 0.470769 0.474422 0.683855 -0.411325 -0.408925 -0.428487 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 8.9125 0.4934 0.4948 0.5233 8.8927 0.5209 8.7693 0.4789 0.5231 0.5182 8.9073 0.5256 8.9095 0.5402 0.5297 8.9024 0.5206 0.5288 8.8893 0.5292 0.5256 4.3161 9.4113 9.4089 9.4285 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 -0.9125 0.5066 0.5052 0.4767 -0.8927 0.4791 -0.7693 0.5211 0.4769 0.4818 -0.9073 0.4744 -0.9095 0.4598 0.4703 -0.9024 0.4794 0.4712 -0.8893 0.4708 0.4744 0.6839 -0.4113 -0.4089 -0.4285 1.6725 0.7685 0.7716 0.8003 1.7108 0.7937 1.8736 0.7539 0.7575 0.7479 1.6593 0.7600 1.6441 0.7779 0.8011 1.6695 0.7941 0.7665 1.6687 0.7634 0.7882 3.6893 0.9813 0.9873 0.9763 1.6725 0.7685 0.7716 0.8003 1.7108 0.7937 1.8736 0.7539 0.7575 0.7479 1.6593 0.7600 1.6441 0.7779 0.8011 1.6695 0.7941 0.7665 1.6687 0.7634 0.7882 3.6893 0.9813 0.9873 0.9763 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5212 0.5391 0.5384 0.2455 0.2323 0.6183 0.1806 0.6219 0.7558 0.1373 0.1534 0.1681 0.2097 0.7387 0.8874 0.7596 0.7669 0.6634 0.6392 0.7574 0.7642 0.7023 0.9300 0.9567 0.8453 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009846765 -857.951144498278 18.43475 -16.78921 1.64554 5.62858 -5.26860 0.35999 -0.54370 -0.17673 -0.72043 1.83205 4.65671 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:.1774,1.9211,1.457;.8577,1.3035,1.9482;.5141,2.0634,.4928;2.0865,-.2828,2.0033;2.1926,-.1034,-1.4439;1.5022,-.5834,-1.9666;-1.981,.5983,1.2004;-.7063,1.4095,1.3774;2.967,-.0511,-2.0144;-2.7132,1.2033,1.0397;1.8286,.4467,2.628;1.3778,.0098,3.3586;2.4915,-1.463,.9039;1.7228,-2.0427,.9139;2.4335,-1.0013,.0395;.9516,2.2291,-.9375;1.46,1.4098,-1.1524;.1428,2.151,-1.4561;.1939,-1.3057,-2.7566;.1549,-2.2062,-2.4197;-.536,-.8558,-2.3089;-1.9117,-.4696,.2124;-.8008,-1.2588,.5221;-3.0725,-1.2509,.2193;-1.7528,.0531,-1.1016; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 805.4618911359 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 2.116e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.1774,1.9211,1.457;.8577,1.3035,1.9482;.5141,2.0634,.4928;2.0865,-.2828,2.0033;2.1926,-.1034,-1.4439;1.5022,-.5834,-1.9666;-1.981,.5983,1.2004;-.7063,1.4095,1.3774;2.967,-.0511,-2.0144;-2.7132,1.2033,1.0397;1.8286,.4467,2.628;1.3778,.0098,3.3586;2.4915,-1.463,.9039;1.7228,-2.0427,.9139;2.4335,-1.0013,.0395;.9516,2.2291,-.9375;1.46,1.4098,-1.1524;.1428,2.151,-1.4561;.1939,-1.3057,-2.7566;.1549,-2.2062,-2.4197;-.536,-.8558,-2.3089;-1.9117,-.4696,.2124;-.8008,-1.2588,.5221;-3.0725,-1.2509,.2193;-1.7528,.0531,-1.1016; 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 1754 GEPOL Volume 1153.2631 GEPOL Surface-area 854.6193 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02588914 805.46189114 -1663.48778028 -2794.33809243 1130.85031215 -0.07283217 -1710.74164325 852.71575410 2.00622732 51.000119097692 51.000119097692 102.000238195383 -54.243818829422 -4.637321494180 -58.881140323603 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 -681.4973 -681.3395 -681.2484 -531.3670 -530.5736 -530.5580 -530.5180 -530.5111 -530.2271 -530.1956 -191.7718 -35.3309 -34.0613 -33.9816 -31.8502 -30.7990 -30.5858 -30.4365 -30.1612 -29.9286 -29.8825 -17.2184 -17.1070 -17.0338 -16.3856 -16.2696 -16.2243 -16.1706 -16.0036 -15.7340 -14.9682 -14.8185 -13.5644 -13.3790 -13.0222 -12.8009 -12.5950 -12.5314 -12.4360 -12.3075 -11.8819 -11.8184 -11.7247 -11.2783 -11.0205 -10.5322 -10.4481 -10.3432 -10.2972 -10.0984 -10.0462 2.8393 4.0610 4.2122 4.5949 5.0099 5.3989 6.5745 6.9265 7.3666 7.7502 7.9181 8.5066 8.6007 9.2233 9.5637 9.8485 10.2901 10.5303 12.7245 12.9421 13.5991 15.1537 20.6317 21.8247 22.7799 23.1031 23.2631 23.7363 23.9247 24.3963 24.7385 25.0252 25.7112 26.0351 26.2197 26.4954 27.0460 27.3898 27.5727 28.0346 28.1920 28.6385 29.0730 29.9140 30.5367 30.7748 31.2838 31.4780 31.5364 31.9478 32.1662 32.2363 32.6713 32.8199 32.9216 33.0956 33.4134 33.7854 34.2285 34.2750 34.7974 35.2995 35.7595 35.8760 36.4946 36.6162 36.8702 37.3449 37.7464 38.2104 38.9995 40.4499 41.1630 42.3992 45.0963 46.3879 46.5495 46.8391 47.0004 47.5149 47.7571 47.8398 47.9596 48.0180 48.1133 48.1707 48.2865 48.4288 48.4674 48.5784 48.6368 48.6625 49.1687 49.2372 49.3790 49.5076 49.5629 49.9800 51.2253 51.3648 51.7738 52.2637 52.8895 53.2701 53.3984 54.0096 54.4790 56.6984 62.5475 66.0219 67.0152 67.1546 67.7760 67.8207 68.5203 69.3373 69.4468 70.8847 72.9042 73.3331 73.9255 74.5552 74.9058 75.2601 75.8966 78.7636 79.2516 83.4901 87.3433 88.9102 89.2219 270.6393 687.9927 689.6785 692.4403 694.4455 695.7240 695.9242 698.6024 890.1284 891.0432 898.7066 -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 -0.912781 0.506721 0.505279 0.476691 -0.892715 0.479166 -0.769112 0.521103 0.476917 0.481740 -0.907366 0.474382 -0.909394 0.459832 0.470335 -0.902365 0.479580 0.471347 -0.889246 0.470756 0.474497 0.683043 -0.412481 -0.408638 -0.427292 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 8.9128 0.4933 0.4947 0.5233 8.8927 0.5208 8.7691 0.4789 0.5231 0.5183 8.9074 0.5256 8.9094 0.5402 0.5297 8.9024 0.5204 0.5287 8.8892 0.5292 0.5255 4.3170 9.4125 9.4086 9.4273 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 -0.9128 0.5067 0.5053 0.4767 -0.8927 0.4792 -0.7691 0.5211 0.4769 0.4817 -0.9074 0.4744 -0.9094 0.4598 0.4703 -0.9024 0.4796 0.4713 -0.8892 0.4708 0.4745 0.6830 -0.4125 -0.4086 -0.4273 1.6721 0.7684 0.7714 0.8003 1.7109 0.7937 1.8736 0.7540 0.7574 0.7480 1.6592 0.7600 1.6444 0.7779 0.8011 1.6695 0.7939 0.7662 1.6689 0.7634 0.7881 3.6905 0.9796 0.9876 0.9778 1.6721 0.7684 0.7714 0.8003 1.7109 0.7937 1.8736 0.7540 0.7574 0.7480 1.6592 0.7600 1.6444 0.7779 0.8011 1.6695 0.7939 0.7662 1.6689 0.7634 0.7881 3.6905 0.9796 0.9876 0.9778 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5210 0.5386 0.5385 0.2457 0.2326 0.6180 0.1809 0.6219 0.7558 0.1373 0.1535 0.1680 0.2096 0.7387 0.8876 0.7596 0.7669 0.6633 0.6389 0.7576 0.7642 0.7024 0.9283 0.9571 0.8476 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009845728 -857.951157106686 18.43900 -16.78977 1.64923 5.63806 -5.27564 0.36241 -0.55365 -0.17656 -0.73021 1.83970 4.67615 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:.1774,1.9211,1.457;.8577,1.3035,1.9482;.5141,2.0634,.4928;2.0865,-.2828,2.0033;2.1926,-.1034,-1.4439;1.5022,-.5834,-1.9666;-1.981,.5983,1.2004;-.7063,1.4095,1.3774;2.967,-.0511,-2.0144;-2.7132,1.2033,1.0397;1.8286,.4467,2.628;1.3778,.0098,3.3586;2.4915,-1.463,.9039;1.7228,-2.0427,.9139;2.4335,-1.0013,.0395;.9516,2.2291,-.9375;1.46,1.4098,-1.1524;.1428,2.151,-1.4561;.1939,-1.3057,-2.7566;.1549,-2.2062,-2.4197;-.536,-.8558,-2.3089;-1.9117,-.4696,.2124;-.8008,-1.2588,.5221;-3.0725,-1.2509,.2193;-1.7528,.0531,-1.1016; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 805.4618911359 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 2.116e-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 0.014 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.1774,1.9211,1.457;.8577,1.3035,1.9482;.5141,2.0634,.4928;2.0865,-.2828,2.0033;2.1926,-.1034,-1.4439;1.5022,-.5834,-1.9666;-1.981,.5983,1.2004;-.7063,1.4095,1.3774;2.967,-.0511,-2.0144;-2.7132,1.2033,1.0397;1.8286,.4467,2.628;1.3778,.0098,3.3586;2.4915,-1.463,.9039;1.7228,-2.0427,.9139;2.4335,-1.0013,.0395;.9516,2.2291,-.9375;1.46,1.4098,-1.1524;.1428,2.151,-1.4561;.1939,-1.3057,-2.7566;.1549,-2.2062,-2.4197;-.536,-.8558,-2.3089;-1.9117,-.4696,.2124;-.8008,-1.2588,.5221;-3.0725,-1.2509,.2193;-1.7528,.0531,-1.1016; 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 1754 GEPOL Volume 1153.2631 GEPOL Surface-area 854.6193 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02587024 805.46189114 -1663.48776138 -2794.33700041 1130.84923903 -0.07283308 -1710.74031354 852.71444330 2.00622885 51.000119097191 51.000119097191 102.000238194383 -54.243784242869 -4.637320349402 -58.881104592271 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 -681.4941 -681.3423 -681.2473 -531.3680 -530.5739 -530.5559 -530.5123 -530.5090 -530.2286 -530.1940 -191.7708 -35.3305 -34.0611 -33.9811 -31.8502 -30.7982 -30.5853 -30.4347 -30.1604 -29.9286 -29.8817 -17.2180 -17.1068 -17.0337 -16.3852 -16.2691 -16.2234 -16.1693 -16.0042 -15.7333 -14.9678 -14.8181 -13.5639 -13.3786 -13.0216 -12.8004 -12.5949 -12.5310 -12.4359 -12.3067 -11.8816 -11.8181 -11.7246 -11.2780 -11.0198 -10.5317 -10.4474 -10.3411 -10.2970 -10.0988 -10.0455 2.8396 4.0614 4.2126 4.5954 5.0103 5.3990 6.5751 6.9272 7.3668 7.7504 7.9183 8.5068 8.6010 9.2234 9.5642 9.8489 10.2903 10.5307 12.7251 12.9427 13.5998 15.1543 20.6320 21.8249 22.7798 23.1037 23.2632 23.7368 23.9251 24.3961 24.7391 25.0255 25.7117 26.0353 26.2206 26.4954 27.0465 27.3899 27.5731 28.0353 28.1922 28.6390 29.0733 29.9143 30.5372 30.7749 31.2842 31.4783 31.5372 31.9484 32.1666 32.2367 32.6717 32.8204 32.9217 33.0959 33.4140 33.7858 34.2287 34.2753 34.7976 35.2997 35.7597 35.8763 36.4948 36.6163 36.8704 37.3451 37.7466 38.2107 38.9999 40.4502 41.1633 42.3997 45.0968 46.3883 46.5497 46.8393 47.0006 47.5155 47.7579 47.8403 47.9602 48.0179 48.1138 48.1711 48.2870 48.4293 48.4685 48.5788 48.6363 48.6632 49.1689 49.2374 49.3796 49.5083 49.5638 49.9801 51.2257 51.3654 51.7741 52.2641 52.8897 53.2703 53.3993 54.0097 54.4794 56.6988 62.5483 66.0225 67.0161 67.1559 67.7765 67.8211 68.5206 69.3373 69.4471 70.8854 72.9050 73.3345 73.9259 74.5551 74.9061 75.2604 75.8967 78.7636 79.2521 83.4908 87.3439 88.9104 89.2226 270.6403 687.9942 689.6793 692.4431 694.4469 695.7250 695.9245 698.6021 890.1293 891.0434 898.7069 -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 -0.912818 0.506737 0.505256 0.476692 -0.892731 0.479155 -0.769091 0.521099 0.476919 0.481735 -0.907343 0.474373 -0.909415 0.459840 0.470344 -0.902335 0.479569 0.471366 -0.889168 0.470742 0.474469 0.683039 -0.412543 -0.408637 -0.427253 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 8.9128 0.4933 0.4947 0.5233 8.8927 0.5208 8.7691 0.4789 0.5231 0.5183 8.9073 0.5256 8.9094 0.5402 0.5297 8.9023 0.5204 0.5286 8.8892 0.5293 0.5255 4.3170 9.4125 9.4086 9.4273 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 -0.9128 0.5067 0.5053 0.4767 -0.8927 0.4792 -0.7691 0.5211 0.4769 0.4817 -0.9073 0.4744 -0.9094 0.4598 0.4703 -0.9023 0.4796 0.4714 -0.8892 0.4707 0.4745 0.6830 -0.4125 -0.4086 -0.4273 1.6720 0.7684 0.7714 0.8003 1.7109 0.7937 1.8737 0.7540 0.7574 0.7480 1.6593 0.7600 1.6444 0.7779 0.8011 1.6695 0.7939 0.7662 1.6690 0.7634 0.7881 3.6905 0.9795 0.9876 0.9778 1.6720 0.7684 0.7714 0.8003 1.7109 0.7937 1.8737 0.7540 0.7574 0.7480 1.6593 0.7600 1.6444 0.7779 0.8011 1.6695 0.7939 0.7662 1.6690 0.7634 0.7881 3.6905 0.9795 0.9876 0.9778 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5210 0.5386 0.5385 0.2457 0.2326 0.6179 0.1809 0.6218 0.7558 0.1373 0.1535 0.1681 0.2096 0.7387 0.8876 0.7596 0.7668 0.6633 0.6389 0.7576 0.7642 0.7025 0.9282 0.9571 0.8476 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009845728 -857.951138206777 18.43900 -16.78990 1.64910 5.63806 -5.27568 0.36238 -0.55365 -0.17667 -0.73032 1.83963 4.67596