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:.7274,1.8631,.8867;1.6467,1.4364,1.1756;.798,2.0542,-.122;3.5971,1.3811,1.1185;2.7155,-1.4267,.1794;1.978,-1.8094,.7035;-1.132,.0705,1.1058;.0016,1.1638,.9881;2.2847,-1.1423,-.6446;-1.6053,.2652,1.9229;2.9035,.8405,1.5139;2.9078,-.0186,1.0035;.5157,-2.2814,1.5946;.1209,-2.9464,1.0216;-.0465,-1.4984,1.4701;.9136,2.1892,-1.6247;.9913,1.2432,-1.8833;.046,2.4606,-1.9405;1.0895,-.501,-2.0092;.2368,-.8213,-1.6835;1.1592,-.8385,-2.9087;-2.0491,-.1431,-.0215;-2.0975,.9815,-.856;-1.5666,-1.2283,-.7863;-3.3343,-.4313,.4399; 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 808.0529971409 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 1.935e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7274,1.8631,.8867;1.6467,1.4364,1.1756;.798,2.0542,-.122;3.5971,1.3811,1.1185;2.7155,-1.4267,.1794;1.978,-1.8094,.7035;-1.132,.0705,1.1058;.0016,1.1638,.9881;2.2847,-1.1423,-.6446;-1.6053,.2652,1.9229;2.9035,.8405,1.5139;2.9078,-.0186,1.0035;.5157,-2.2814,1.5946;.1209,-2.9464,1.0216;-.0465,-1.4984,1.4701;.9136,2.1892,-1.6247;.9913,1.2432,-1.8833;.046,2.4606,-1.9405;1.0895,-.501,-2.0092;.2368,-.8213,-1.6835;1.1592,-.8385,-2.9087;-2.0491,-.1431,-.0215;-2.0975,.9815,-.856;-1.5666,-1.2283,-.7863;-3.3343,-.4313,.4399; 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 1151.6907 GEPOL Surface-area 843.7316 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02616869 808.05299714 -1666.07916583 -2798.90178445 1132.82261863 -0.07532991 -1710.71726891 852.69110022 2.00625674 50.999924802081 50.999924802081 101.999849604162 -54.239005985508 -4.636869105882 -58.875875091390 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 -681.4926 -681.3627 -681.2660 -531.4313 -530.8269 -530.6214 -530.5675 -530.3610 -530.2622 -530.0093 -191.8242 -35.3712 -34.1116 -33.9836 -31.9201 -30.8319 -30.6086 -30.3489 -30.3134 -29.9258 -29.7340 -17.2766 -17.1117 -16.9816 -16.5121 -16.3288 -16.2895 -15.9854 -15.7818 -15.7061 -14.9842 -14.9051 -13.6204 -13.2604 -13.1210 -12.7071 -12.6695 -12.5310 -12.4967 -12.3372 -12.0543 -11.7888 -11.7528 -11.2844 -10.9936 -10.6095 -10.5044 -10.4526 -10.1448 -10.0551 -9.9638 2.7672 4.0630 4.3690 4.5198 5.0515 6.2150 6.4588 6.8227 7.1395 7.6118 7.7518 8.2776 8.6295 9.1085 9.2286 9.6805 10.2038 11.0721 12.3317 13.2791 14.1442 15.2395 20.9546 22.0182 22.5376 23.1427 23.4086 23.7943 24.5139 24.6881 24.7639 25.3404 25.7813 26.2238 26.5627 26.8447 26.9840 27.1271 27.7420 28.2780 28.5148 28.8146 29.4370 29.8535 30.1729 30.7275 31.1037 31.1478 31.3132 31.7183 32.0611 32.4083 32.7007 32.9297 33.0359 33.3855 33.6043 34.1675 34.2327 34.6243 34.7114 35.2075 35.7326 36.1930 36.6179 36.7287 36.8364 37.3505 37.7266 38.0835 38.6029 39.9292 41.3331 42.9837 45.0352 45.9736 46.2252 46.8211 46.9070 47.0340 47.5726 47.7547 47.9766 47.9893 48.0845 48.1576 48.3192 48.5523 48.5845 48.7239 48.7856 48.8728 49.2334 49.3041 49.5098 49.8687 50.7476 51.0504 51.0848 51.7343 51.8664 52.2718 53.1653 53.4417 53.7505 54.2368 55.0947 56.9669 62.1597 64.8988 66.4322 66.4945 67.2132 68.4256 69.0138 69.2416 69.8538 70.9176 72.4110 73.0612 73.2099 73.8786 74.1162 74.8485 75.5063 78.0931 79.3852 84.2393 87.7177 88.7694 89.2481 270.5539 688.6601 689.6818 691.1631 694.5857 695.3248 696.1963 698.4827 890.2751 891.0488 898.9973 -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 -0.909957 0.507557 0.502434 0.476162 -0.934879 0.457307 -0.779673 0.521043 0.454922 0.485759 -0.906054 0.475690 -0.901872 0.462310 0.472122 -0.895870 0.477400 0.473722 -0.869200 0.480843 0.482080 0.708327 -0.412547 -0.421178 -0.406447 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 8.9100 0.4924 0.4976 0.5238 8.9349 0.5427 8.7797 0.4790 0.5451 0.5142 8.9061 0.5243 8.9019 0.5377 0.5279 8.8959 0.5226 0.5263 8.8692 0.5192 0.5179 4.2917 9.4125 9.4212 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 -0.9100 0.5076 0.5024 0.4762 -0.9349 0.4573 -0.7797 0.5210 0.4549 0.4858 -0.9061 0.4757 -0.9019 0.4623 0.4721 -0.8959 0.4774 0.4737 -0.8692 0.4808 0.4821 0.7083 -0.4125 -0.4212 -0.4064 1.6760 0.7666 0.7756 0.7586 1.6175 0.8157 1.8811 0.7536 0.8108 0.7464 1.6630 0.8019 1.6461 0.7722 0.7933 1.6787 0.7938 0.7642 1.7269 0.7763 0.7532 3.6546 0.9847 0.9794 0.9935 1.6760 0.7666 0.7756 0.7586 1.6175 0.8157 1.8811 0.7536 0.8108 0.7464 1.6630 0.8019 1.6461 0.7722 0.7933 1.6787 0.7938 0.7642 1.7269 0.7763 0.7532 3.6546 0.9847 0.9794 0.9935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5047 0.5426 0.5604 0.2607 0.2321 0.7579 0.6696 0.7080 0.1941 0.1476 0.1871 0.7362 0.8196 0.1020 0.6063 0.7702 0.6928 0.6531 0.7565 0.1389 0.6985 0.7526 0.9418 0.8689 0.9590 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 5 12 6 7 6 9 6 21 8 18 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010303843 -857.949445228391 22.24960 -20.16351 2.08609 1.69125 -1.00268 0.68857 1.18745 -2.53800 -1.35055 2.57874 6.55464 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:.7259,1.8632,.8858;1.6463,1.4395,1.1744;.7945,2.0544,-.123;3.5978,1.3795,1.1184;2.7138,-1.4256,.1812;1.9743,-1.8085,.7016;-1.13,.0664,1.1063;.0027,1.1606,.9881;2.2862,-1.1432,-.6452;-1.6011,.2614,1.924;2.9027,.8408,1.5139;2.9072,-.0193,1.0052;.5158,-2.2809,1.5947;.1199,-2.9466,1.0233;-.048,-1.4987,1.4718;.9108,2.1892,-1.6265;.9925,1.2432,-1.8849;.0399,2.456,-1.9418;1.0939,-.5008,-2.0103;.2429,-.8248,-1.6851;1.1654,-.8386,-2.9095;-2.0494,-.1407,-.0199;-2.0966,.988,-.8484;-1.5698,-1.2231,-.7902;-3.3356,-.4293,.4398; 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 808.0642925510 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 1.939e-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 0.032 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:.7259,1.8632,.8858;1.6463,1.4395,1.1744;.7945,2.0544,-.123;3.5978,1.3795,1.1184;2.7138,-1.4256,.1812;1.9743,-1.8085,.7016;-1.13,.0664,1.1063;.0027,1.1606,.9881;2.2862,-1.1432,-.6452;-1.6011,.2614,1.924;2.9027,.8408,1.5139;2.9072,-.0193,1.0052;.5158,-2.2809,1.5947;.1199,-2.9466,1.0233;-.048,-1.4987,1.4718;.9108,2.1892,-1.6265;.9925,1.2432,-1.8849;.0399,2.456,-1.9418;1.0939,-.5008,-2.0103;.2429,-.8248,-1.6851;1.1654,-.8386,-2.9095;-2.0494,-.1407,-.0199;-2.0966,.988,-.8484;-1.5698,-1.2231,-.7902;-3.3356,-.4293,.4398; 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 1758 GEPOL Volume 1151.5712 GEPOL Surface-area 843.5932 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02615274 808.06429255 -1666.09044529 -2798.92991403 1132.83946875 -0.07538515 -1710.71615082 852.68999809 2.00625802 50.999928748652 50.999928748652 101.999857497304 -54.238986172229 -4.636894397160 -58.875880569390 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 -681.4861 -681.3556 -681.2691 -531.4444 -530.8339 -530.5968 -530.5589 -530.3738 -530.2585 -530.0124 -191.8227 -35.3694 -34.1053 -33.9846 -31.9209 -30.8316 -30.6035 -30.3408 -30.3125 -29.9342 -29.7349 -17.2750 -17.1140 -16.9834 -16.5095 -16.3166 -16.2818 -15.9853 -15.7828 -15.7093 -14.9840 -14.9017 -13.6186 -13.2645 -13.1193 -12.7077 -12.6679 -12.5283 -12.4970 -12.3365 -12.0522 -11.7887 -11.7496 -11.2820 -11.0012 -10.6069 -10.5015 -10.4462 -10.1473 -10.0571 -9.9633 2.7674 4.0621 4.3687 4.5205 5.0503 6.2159 6.4582 6.8196 7.1406 7.6187 7.7547 8.2753 8.6247 9.1096 9.2411 9.6711 10.2032 11.0663 12.3359 13.2836 14.1286 15.2355 20.9580 22.0194 22.5360 23.1407 23.4070 23.7878 24.5116 24.6808 24.7634 25.3418 25.7850 26.2212 26.5655 26.8514 26.9862 27.1268 27.7475 28.2838 28.5230 28.8236 29.4372 29.8621 30.1768 30.7279 31.1049 31.1539 31.3148 31.7163 32.0617 32.4065 32.7015 32.9309 33.0375 33.3854 33.6072 34.1588 34.2388 34.6141 34.7091 35.2101 35.7241 36.2122 36.6186 36.7406 36.8424 37.3525 37.7260 38.0748 38.6146 39.9155 41.3255 42.9765 45.0278 45.9940 46.2271 46.8185 46.9069 47.0379 47.5723 47.7529 47.9822 47.9905 48.0858 48.1589 48.3251 48.5578 48.5847 48.7216 48.7915 48.8736 49.2300 49.3148 49.5072 49.8634 50.7382 51.0444 51.0829 51.7282 51.8743 52.2601 53.1637 53.4339 53.7463 54.2344 55.0971 56.9518 62.1716 64.9163 66.4203 66.4606 67.2458 68.3878 69.0283 69.2422 69.8810 70.9170 72.4016 73.0439 73.2245 73.8745 74.1064 74.8692 75.5375 78.0603 79.3665 84.2404 87.7112 88.7785 89.2490 270.5609 688.6495 689.6875 691.1636 694.5985 695.3196 696.2118 698.4704 890.2817 891.0468 898.9938 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 -0.909909 0.507539 0.502398 0.476067 -0.935015 0.457356 -0.779552 0.521184 0.454928 0.485837 -0.906180 0.475646 -0.901963 0.462302 0.472163 -0.895739 0.477271 0.473717 -0.868986 0.480789 0.482131 0.708133 -0.412355 -0.421105 -0.406658 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 8.9099 0.4925 0.4976 0.5239 8.9350 0.5426 8.7796 0.4788 0.5451 0.5142 8.9062 0.5244 8.9020 0.5377 0.5278 8.8957 0.5227 0.5263 8.8690 0.5192 0.5179 4.2919 9.4124 9.4211 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 -0.9099 0.5075 0.5024 0.4761 -0.9350 0.4574 -0.7796 0.5212 0.4549 0.4858 -0.9062 0.4756 -0.9020 0.4623 0.4722 -0.8957 0.4773 0.4737 -0.8690 0.4808 0.4821 0.7081 -0.4124 -0.4211 -0.4067 1.6761 0.7667 0.7757 0.7587 1.6173 0.8157 1.8815 0.7533 0.8107 0.7463 1.6628 0.8019 1.6461 0.7721 0.7933 1.6789 0.7939 0.7643 1.7273 0.7762 0.7531 3.6549 0.9849 0.9793 0.9932 1.6761 0.7667 0.7757 0.7587 1.6173 0.8157 1.8815 0.7533 0.8107 0.7463 1.6628 0.8019 1.6461 0.7721 0.7933 1.6789 0.7939 0.7643 1.7273 0.7762 0.7531 3.6549 0.9849 0.9793 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5050 0.5426 0.5602 0.2605 0.2322 0.7580 0.6693 0.7080 0.1942 0.1480 0.1871 0.7361 0.8195 0.1021 0.6062 0.7702 0.6924 0.6533 0.7565 0.1388 0.6990 0.7526 0.9419 0.8696 0.9587 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 5 12 6 7 6 9 6 21 8 18 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010303535 -857.949421666134 22.26052 -20.16905 2.09147 1.65065 -0.98005 0.67060 1.17635 -2.52939 -1.35305 2.57967 6.55699 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:.7256,1.8635,.8848;1.6415,1.4325,1.1749;.795,2.0534,-.1241;3.5955,1.3795,1.1189;2.7124,-1.4268,.1829;1.9727,-1.8056,.7061;-1.1267,.0641,1.1084;-.0023,1.165,.9881;2.2831,-1.1436,-.6423;-1.596,.2596,1.9265;2.9021,.8386,1.5142;2.9076,-.0196,1.0019;.5141,-2.281,1.5946;.12,-2.9466,1.0221;-.0494,-1.4984,1.4693;.9057,2.1871,-1.6293;.9854,1.2408,-1.8879;.0323,2.4535,-1.9417;1.1035,-.5027,-2.013;.2512,-.8252,-1.6911;1.1766,-.8397,-2.9125;-2.0479,-.137,-.0174;-2.0956,.9953,-.8403;-1.5697,-1.2168,-.7912;-3.3344,-.4273,.4418; 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 808.1437344519 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 1.937e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.021 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:.7256,1.8635,.8848;1.6415,1.4325,1.1749;.795,2.0534,-.1241;3.5955,1.3795,1.1189;2.7124,-1.4268,.1829;1.9727,-1.8056,.7061;-1.1267,.0641,1.1084;-.0023,1.165,.9881;2.2831,-1.1436,-.6423;-1.596,.2596,1.9265;2.9021,.8386,1.5142;2.9076,-.0196,1.0019;.5141,-2.281,1.5946;.12,-2.9466,1.0221;-.0494,-1.4984,1.4693;.9057,2.1871,-1.6293;.9854,1.2408,-1.8879;.0323,2.4535,-1.9417;1.1035,-.5027,-2.013;.2512,-.8252,-1.6911;1.1766,-.8397,-2.9125;-2.0479,-.137,-.0174;-2.0956,.9953,-.8403;-1.5697,-1.2168,-.7912;-3.3344,-.4273,.4418; 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 1151.2887 GEPOL Surface-area 843.0210 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02620732 808.14373445 -1666.16994177 -2799.07299555 1132.90305378 -0.07560304 -1710.71519525 852.68898793 2.00625928 50.999928763536 50.999928763536 101.999857527073 -54.238887068560 -4.636931753963 -58.875818822523 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 -681.4848 -681.3551 -681.2717 -531.4449 -530.8355 -530.6226 -530.5552 -530.3711 -530.2560 -530.0019 -191.8229 -35.3696 -34.1019 -33.9881 -31.9219 -30.8373 -30.6020 -30.3426 -30.3125 -29.9388 -29.7303 -17.2718 -17.1157 -16.9866 -16.5134 -16.3096 -16.2751 -15.9853 -15.7800 -15.7118 -14.9860 -14.8999 -13.6171 -13.2665 -13.1173 -12.7100 -12.6711 -12.5285 -12.4980 -12.3403 -12.0550 -11.7903 -11.7487 -11.2821 -11.0021 -10.6094 -10.5071 -10.4466 -10.1502 -10.0540 -9.9607 2.7664 4.0612 4.3670 4.5205 5.0476 6.2120 6.4596 6.8225 7.1392 7.6266 7.7624 8.2760 8.6155 9.1219 9.2499 9.6605 10.2005 11.0733 12.3341 13.2964 14.1150 15.2378 20.9652 22.0181 22.5396 23.1296 23.4112 23.7832 24.5201 24.6733 24.7621 25.3325 25.7925 26.2176 26.5654 26.8531 26.9921 27.1305 27.7466 28.2803 28.5370 28.8352 29.4402 29.8591 30.1911 30.7253 31.0856 31.1715 31.3156 31.7207 32.0669 32.4056 32.7015 32.9260 33.0508 33.3841 33.6180 34.1478 34.2411 34.6211 34.7120 35.2114 35.7268 36.2235 36.6293 36.7482 36.8605 37.3678 37.7250 38.0869 38.6132 39.8957 41.3331 42.9796 45.0245 46.0068 46.2213 46.8179 46.8989 47.0393 47.5745 47.7459 47.9828 47.9942 48.0894 48.1651 48.3265 48.5547 48.5902 48.7166 48.7819 48.8736 49.2262 49.3159 49.4965 49.8693 50.7314 51.0564 51.0949 51.7254 51.8935 52.2466 53.1741 53.4114 53.7414 54.2347 55.1098 56.9234 62.1771 64.9416 66.3889 66.4435 67.2828 68.3582 69.0531 69.2475 69.9296 70.9411 72.4071 73.0423 73.2341 73.8455 74.0840 74.8845 75.5528 78.0253 79.3389 84.2378 87.7121 88.7864 89.2444 270.5633 688.6282 689.7004 691.1681 694.6288 695.3228 696.2379 698.4738 890.2864 891.0401 898.9988 -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 -0.909662 0.507344 0.502370 0.475825 -0.935358 0.457276 -0.779499 0.521396 0.454972 0.486002 -0.906407 0.475630 -0.902321 0.462222 0.472527 -0.895875 0.477289 0.473723 -0.868260 0.480573 0.482298 0.707738 -0.412051 -0.420653 -0.407099 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 8.9097 0.4927 0.4976 0.5242 8.9354 0.5427 8.7795 0.4786 0.5450 0.5140 8.9064 0.5244 8.9023 0.5378 0.5275 8.8959 0.5227 0.5263 8.8683 0.5194 0.5177 4.2923 9.4121 9.4207 9.4071 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 -0.9097 0.5073 0.5024 0.4758 -0.9354 0.4573 -0.7795 0.5214 0.4550 0.4860 -0.9064 0.4756 -0.9023 0.4622 0.4725 -0.8959 0.4773 0.4737 -0.8683 0.4806 0.4823 0.7077 -0.4121 -0.4207 -0.4071 1.6765 0.7670 0.7758 0.7589 1.6169 0.8158 1.8818 0.7530 0.8108 0.7461 1.6624 0.8018 1.6459 0.7722 0.7931 1.6788 0.7938 0.7643 1.7284 0.7761 0.7530 3.6554 0.9853 0.9796 0.9926 1.6765 0.7670 0.7758 0.7589 1.6169 0.8158 1.8818 0.7530 0.8108 0.7461 1.6624 0.8018 1.6459 0.7722 0.7931 1.6788 0.7938 0.7643 1.7284 0.7761 0.7530 3.6554 0.9853 0.9796 0.9926 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.5056 0.5429 0.5597 0.2602 0.2320 0.7582 0.6689 0.7074 0.1945 0.1485 0.1874 0.7360 0.8188 0.1027 0.6059 0.7703 0.6914 0.6533 0.7564 0.1387 0.7001 0.7524 0.9421 0.8712 0.9581 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 5 12 6 7 6 9 6 21 8 18 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010306254 -857.949427769229 22.24481 -20.16838 2.07643 1.61588 -0.94320 0.67269 1.15007 -2.51403 -1.36396 2.57380 6.54208 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:.7256,1.8635,.8848;1.6415,1.4325,1.1749;.795,2.0534,-.1241;3.5955,1.3795,1.1189;2.7124,-1.4268,.1829;1.9727,-1.8056,.7061;-1.1267,.0641,1.1084;-.0023,1.165,.9881;2.2831,-1.1436,-.6423;-1.596,.2596,1.9265;2.9021,.8386,1.5142;2.9076,-.0196,1.0019;.5141,-2.281,1.5946;.12,-2.9466,1.0221;-.0494,-1.4984,1.4693;.9057,2.1871,-1.6293;.9854,1.2408,-1.8879;.0323,2.4535,-1.9417;1.1035,-.5027,-2.013;.2512,-.8252,-1.6911;1.1766,-.8397,-2.9125;-2.0479,-.137,-.0174;-2.0956,.9953,-.8403;-1.5697,-1.2168,-.7912;-3.3344,-.4273,.4418; 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 808.1437344519 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 1.937e-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 0.021 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:.7256,1.8635,.8848;1.6415,1.4325,1.1749;.795,2.0534,-.1241;3.5955,1.3795,1.1189;2.7124,-1.4268,.1829;1.9727,-1.8056,.7061;-1.1267,.0641,1.1084;-.0023,1.165,.9881;2.2831,-1.1436,-.6423;-1.596,.2596,1.9265;2.9021,.8386,1.5142;2.9076,-.0196,1.0019;.5141,-2.281,1.5946;.12,-2.9466,1.0221;-.0494,-1.4984,1.4693;.9057,2.1871,-1.6293;.9854,1.2408,-1.8879;.0323,2.4535,-1.9417;1.1035,-.5027,-2.013;.2512,-.8252,-1.6911;1.1766,-.8397,-2.9125;-2.0479,-.137,-.0174;-2.0956,.9953,-.8403;-1.5697,-1.2168,-.7912;-3.3344,-.4273,.4418; 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 1151.2887 GEPOL Surface-area 843.0210 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02631253 808.14373445 -1666.17004698 -2799.07421803 1132.90417105 -0.07559460 -1710.71714493 852.69083241 2.00625723 50.999928730750 50.999928730750 101.999857461500 -54.238794943936 -4.636928636259 -58.875723580195 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 -681.4878 -681.3558 -681.2707 -531.4471 -530.8375 -530.6210 -530.5583 -530.3699 -530.2581 -530.0070 -191.8222 -35.3699 -34.1026 -33.9881 -31.9228 -30.8383 -30.6025 -30.3430 -30.3132 -29.9387 -29.7315 -17.2720 -17.1163 -16.9873 -16.5143 -16.3097 -16.2752 -15.9859 -15.7810 -15.7119 -14.9864 -14.9002 -13.6174 -13.2674 -13.1176 -12.7105 -12.6715 -12.5291 -12.4988 -12.3408 -12.0559 -11.7905 -11.7495 -11.2825 -11.0019 -10.6101 -10.5078 -10.4472 -10.1500 -10.0543 -9.9616 2.7662 4.0609 4.3668 4.5204 5.0472 6.2118 6.4592 6.8222 7.1392 7.6262 7.7622 8.2757 8.6152 9.1215 9.2494 9.6600 10.2000 11.0732 12.3343 13.2965 14.1150 15.2379 20.9651 22.0177 22.5391 23.1294 23.4108 23.7828 24.5198 24.6731 24.7618 25.3324 25.7923 26.2172 26.5650 26.8530 26.9916 27.1301 27.7464 28.2800 28.5367 28.8352 29.4399 29.8591 30.1902 30.7247 31.0852 31.1711 31.3150 31.7201 32.0667 32.4050 32.7012 32.9259 33.0505 33.3837 33.6175 34.1474 34.2407 34.6203 34.7118 35.2113 35.7263 36.2233 36.6291 36.7479 36.8603 37.3678 37.7246 38.0869 38.6131 39.8953 41.3328 42.9789 45.0243 46.0068 46.2211 46.8171 46.8983 47.0389 47.5739 47.7450 47.9821 47.9939 48.0887 48.1646 48.3262 48.5545 48.5896 48.7162 48.7816 48.8730 49.2255 49.3157 49.4961 49.8685 50.7314 51.0561 51.0947 51.7252 51.8934 52.2463 53.1736 53.4110 53.7407 54.2345 55.1093 56.9232 62.1773 64.9417 66.3880 66.4435 67.2824 68.3577 69.0529 69.2477 69.9289 70.9413 72.4069 73.0416 73.2335 73.8452 74.0840 74.8840 75.5526 78.0249 79.3383 84.2380 87.7121 88.7864 89.2442 270.5638 688.6265 689.6986 691.1669 694.6274 695.3233 696.2347 698.4722 890.2849 891.0400 898.9980 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 -0.909683 0.507340 0.502385 0.475821 -0.935452 0.457311 -0.779496 0.521415 0.455012 0.486025 -0.906455 0.475647 -0.902367 0.462232 0.472557 -0.895816 0.477281 0.473657 -0.868244 0.480557 0.482338 0.707758 -0.412038 -0.420666 -0.407119 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 8.9097 0.4927 0.4976 0.5242 8.9355 0.5427 8.7795 0.4786 0.5450 0.5140 8.9065 0.5244 8.9024 0.5378 0.5274 8.8958 0.5227 0.5263 8.8682 0.5194 0.5177 4.2922 9.4120 9.4207 9.4071 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 -0.9097 0.5073 0.5024 0.4758 -0.9355 0.4573 -0.7795 0.5214 0.4550 0.4860 -0.9065 0.4756 -0.9024 0.4622 0.4726 -0.8958 0.4773 0.4737 -0.8682 0.4806 0.4823 0.7078 -0.4120 -0.4207 -0.4071 1.6765 0.7670 0.7758 0.7589 1.6168 0.8158 1.8818 0.7530 0.8108 0.7460 1.6623 0.8018 1.6458 0.7722 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