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:.169,1.9191,1.4532;.8476,1.2987,1.9478;.4998,2.0412,.4842;2.5836,.933,2.8252;2.1625,-.16,-1.4533;1.4612,-.6308,-1.9697;-2.0082,.604,1.2524;-.7199,1.4157,1.3932;2.9318,-.1151,-2.0312;-2.7317,1.2175,1.0845;1.7837,.4273,2.6431;2.0658,-.2921,2.0152;2.4772,-1.4676,.9199;1.7269,-2.0702,.9377;2.4095,-1.0227,.0478;.9493,2.1868,-.9434;1.4454,1.3589,-1.1547;.1491,2.1305,-1.4783;.1226,-1.325,-2.734;.0795,-2.2337,-2.4182;-.597,-.8795,-2.264;-1.9584,-.4797,.2819;-.8559,-1.2789,.5989;-3.1267,-1.2496,.3077;-1.8016,.0196,-1.0398; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 803.5126635012 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 2.123e-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 0.018 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.169,1.9191,1.4532;.8476,1.2987,1.9478;.4998,2.0412,.4842;2.5836,.933,2.8252;2.1625,-.16,-1.4533;1.4612,-.6308,-1.9697;-2.0082,.604,1.2524;-.7199,1.4157,1.3932;2.9318,-.1151,-2.0312;-2.7317,1.2175,1.0845;1.7837,.4273,2.6431;2.0658,-.2921,2.0152;2.4772,-1.4676,.9199;1.7269,-2.0702,.9377;2.4095,-1.0227,.0478;.9493,2.1868,-.9434;1.4454,1.3589,-1.1547;.1491,2.1305,-1.4783;.1226,-1.325,-2.734;.0795,-2.2337,-2.4182;-.597,-.8795,-2.264;-1.9584,-.4797,.2819;-.8559,-1.2789,.5989;-3.1267,-1.2496,.3077;-1.8016,.0196,-1.0398; 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 1762 GEPOL Volume 1153.8170 GEPOL Surface-area 857.6525 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02555104 803.51266350 -1661.53821454 -2790.75261289 1129.21439834 -0.07584144 -1710.73749112 852.71194008 2.00623143 51.000101438038 51.000101438038 102.000202876075 -54.243745936397 -4.637295130263 -58.881041066660 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 -681.4906 -681.3130 -681.2357 -531.3653 -530.5760 -530.5560 -530.5188 -530.5148 -530.2277 -530.1809 -191.7526 -35.3208 -34.0493 -33.9670 -31.8428 -30.7944 -30.5860 -30.4266 -30.1571 -29.9298 -29.8734 -17.1960 -17.1079 -17.0205 -16.3899 -16.2645 -16.2258 -16.1681 -16.0147 -15.7243 -14.9603 -14.8018 -13.6056 -13.3845 -13.0720 -12.7884 -12.5896 -12.5032 -12.4008 -12.2411 -11.8690 -11.7907 -11.7072 -11.2638 -11.0173 -10.5320 -10.4612 -10.3421 -10.3197 -10.1073 -10.0296 2.8510 4.1098 4.2232 4.6019 4.9647 5.3268 6.5493 6.8850 7.3783 7.7746 7.9092 8.5413 8.5616 9.2053 9.5756 9.8596 10.2927 10.5321 12.7427 12.9692 13.5810 15.1646 21.0698 21.8518 22.6761 22.8995 23.1981 23.6038 23.9689 24.2910 24.8345 24.9959 25.7249 25.8977 26.2916 26.4325 27.1219 27.2076 27.5408 28.0055 28.4925 28.7186 28.8933 29.8500 30.5709 30.7813 31.3009 31.5367 31.7232 31.9886 32.1612 32.2098 32.7631 32.8137 32.9335 33.2478 33.4656 33.7425 34.1011 34.2709 34.7671 35.2707 35.7295 35.8152 36.3553 36.4078 36.8689 37.2413 37.7359 38.1322 38.9909 40.3165 41.1708 42.3806 45.1003 46.3877 46.5919 46.8606 46.9805 47.5267 47.7741 47.8531 47.9142 48.0044 48.1237 48.1921 48.2715 48.4062 48.4626 48.5321 48.6434 48.6733 49.1892 49.2656 49.3806 49.5206 49.6457 49.9856 51.1695 51.3381 51.7540 52.3279 52.9472 53.2458 53.3847 54.0210 54.4730 56.6874 62.6006 65.9855 67.0504 67.1501 67.8098 68.0511 68.5850 69.0947 69.3719 70.8893 72.9083 73.3185 74.0682 74.6285 75.0005 75.2672 75.7930 78.6544 79.3673 83.5131 87.3267 88.9509 89.2329 270.6647 687.9845 689.6416 692.4237 694.4358 695.7494 695.9120 698.6212 890.1485 891.0490 898.6818 -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 -0.913070 0.506892 0.504944 0.474631 -0.892734 0.479435 -0.768435 0.521191 0.477009 0.481286 -0.907334 0.477363 -0.909431 0.460998 0.470213 -0.902707 0.479605 0.471848 -0.889463 0.470813 0.474025 0.681804 -0.413434 -0.409248 -0.426202 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 8.9131 0.4931 0.4951 0.5254 8.8927 0.5206 8.7684 0.4788 0.5230 0.5187 8.9073 0.5226 8.9094 0.5390 0.5298 8.9027 0.5204 0.5282 8.8895 0.5292 0.5260 4.3182 9.4134 9.4092 9.4262 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 -0.9131 0.5069 0.5049 0.4746 -0.8927 0.4794 -0.7684 0.5212 0.4770 0.4813 -0.9073 0.4774 -0.9094 0.4610 0.4702 -0.9027 0.4796 0.4718 -0.8895 0.4708 0.4740 0.6818 -0.4134 -0.4092 -0.4262 1.6718 0.7677 0.7723 0.7595 1.7108 0.7933 1.8745 0.7537 0.7574 0.7483 1.6597 0.7995 1.6443 0.7758 0.8016 1.6686 0.7939 0.7652 1.6681 0.7632 0.7886 3.6921 0.9779 0.9867 0.9792 1.6718 0.7677 0.7723 0.7595 1.7108 0.7933 1.8745 0.7537 0.7574 0.7483 1.6597 0.7995 1.6443 0.7758 0.8016 1.6686 0.7939 0.7652 1.6681 0.7632 0.7886 3.6921 0.9779 0.9867 0.9792 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5185 0.5384 0.5407 0.2475 0.2322 0.7594 0.6220 0.7556 0.1372 0.1537 0.1677 0.2082 0.7391 0.8895 0.6167 0.1813 0.7670 0.6631 0.6385 0.7581 0.7643 0.7027 0.9289 0.9561 0.8502 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009768706 -857.951084515614 19.74051 -16.92060 2.81992 6.41280 -5.25169 1.16111 -1.52518 0.19623 -1.32895 3.32659 8.45553 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:.1688,1.913,1.4533;.8524,1.293,1.9414;.4951,2.0449,.4838;2.5844,.9354,2.8263;2.163,-.1585,-1.4555;1.4593,-.6274,-1.9703;-2.0099,.6021,1.2542;-.7186,1.4078,1.3944;2.9312,-.1152,-2.0348;-2.7327,1.2173,1.087;1.7863,.4263,2.6442;2.069,-.2876,2.011;2.4776,-1.4675,.9196;1.7242,-2.067,.9366;2.4109,-1.0197,.0486;.9503,2.1871,-.9424;1.4477,1.3605,-1.1559;.1494,2.1301,-1.4765;.1225,-1.329,-2.7307;.082,-2.2355,-2.4075;-.5931,-.8793,-2.2595;-1.9609,-.4794,.2802;-.8635,-1.2843,.6;-3.1342,-1.2427,.2991;-1.796,.0227,-1.0404; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 803.4146622952 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 0.011 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.1688,1.913,1.4533;.8524,1.293,1.9414;.4951,2.0449,.4838;2.5844,.9354,2.8263;2.163,-.1585,-1.4555;1.4593,-.6274,-1.9703;-2.0099,.6021,1.2542;-.7186,1.4078,1.3944;2.9312,-.1152,-2.0348;-2.7327,1.2173,1.087;1.7863,.4263,2.6442;2.069,-.2876,2.011;2.4776,-1.4675,.9196;1.7242,-2.067,.9366;2.4109,-1.0197,.0486;.9503,2.1871,-.9424;1.4477,1.3605,-1.1559;.1494,2.1301,-1.4765;.1225,-1.329,-2.7307;.082,-2.2355,-2.4075;-.5931,-.8793,-2.2595;-1.9609,-.4794,.2802;-.8635,-1.2843,.6;-3.1342,-1.2427,.2991;-1.796,.0227,-1.0404; 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 1153.8527 GEPOL Surface-area 857.4068 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02557058 803.41466230 -1661.44023288 -2790.53110923 1129.09087636 -0.07599205 -1710.73313010 852.70755952 2.00623662 51.000101252592 51.000101252592 102.000202505184 -54.243206466355 -4.637244797925 -58.880451264280 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 -681.4960 -681.3202 -681.2366 -531.3611 -530.5746 -530.5549 -530.5209 -530.5146 -530.2323 -530.1823 -191.7599 -35.3200 -34.0523 -33.9682 -31.8415 -30.7945 -30.5885 -30.4264 -30.1560 -29.9294 -29.8690 -17.1953 -17.1077 -17.0253 -16.3927 -16.2686 -16.2269 -16.1692 -16.0126 -15.7220 -14.9592 -14.8026 -13.5984 -13.3834 -13.0711 -12.7906 -12.5880 -12.5017 -12.4014 -12.2444 -11.8709 -11.7929 -11.7117 -11.2680 -11.0181 -10.5351 -10.4577 -10.3407 -10.3224 -10.1092 -10.0288 2.8484 4.1118 4.2208 4.5993 4.9649 5.3256 6.5526 6.8884 7.3713 7.7723 7.9099 8.5427 8.5612 9.2074 9.5801 9.8585 10.3021 10.5370 12.7282 12.9540 13.5812 15.1520 21.0720 21.8518 22.6805 22.8999 23.1945 23.5960 23.9716 24.3013 24.8385 24.9931 25.7168 25.8948 26.2860 26.4294 27.1277 27.1970 27.5488 27.9932 28.4940 28.7086 28.9010 29.8461 30.5611 30.7747 31.3138 31.5362 31.7206 32.0007 32.1545 32.2094 32.7636 32.8111 32.9270 33.2485 33.4591 33.7451 34.0955 34.2799 34.7660 35.2655 35.7290 35.8069 36.3665 36.4323 36.8690 37.2464 37.7286 38.1296 39.0033 40.3064 41.1908 42.3847 45.0893 46.3750 46.5743 46.8642 46.9708 47.5271 47.7762 47.8439 47.9189 48.0044 48.1246 48.1916 48.2732 48.4057 48.4598 48.5439 48.6355 48.6703 49.1753 49.2618 49.3765 49.5202 49.6529 50.0029 51.1544 51.3277 51.7632 52.3138 52.9447 53.2637 53.3896 54.0193 54.4816 56.6691 62.5598 65.9754 67.0539 67.1646 67.7921 68.0374 68.5594 69.1018 69.3794 70.8881 72.9038 73.3527 74.0568 74.6136 75.0093 75.2783 75.7712 78.6696 79.3668 83.4891 87.3159 88.9304 89.2198 270.6358 687.9962 689.6426 692.4450 694.4312 695.7675 695.9065 698.6309 890.1340 891.0382 898.6746 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 -0.913407 0.506745 0.504971 0.474683 -0.892799 0.479293 -0.768877 0.521365 0.477002 0.481263 -0.907170 0.477388 -0.909249 0.461018 0.470190 -0.902711 0.479537 0.471802 -0.889688 0.470834 0.474110 0.683026 -0.413116 -0.409516 -0.426697 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 8.9134 0.4933 0.4950 0.5253 8.8928 0.5207 8.7689 0.4786 0.5230 0.5187 8.9072 0.5226 8.9092 0.5390 0.5298 8.9027 0.5205 0.5282 8.8897 0.5292 0.5259 4.3170 9.4131 9.4095 9.4267 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 -0.9134 0.5067 0.5050 0.4747 -0.8928 0.4793 -0.7689 0.5214 0.4770 0.4813 -0.9072 0.4774 -0.9092 0.4610 0.4702 -0.9027 0.4795 0.4718 -0.8897 0.4708 0.4741 0.6830 -0.4131 -0.4095 -0.4267 1.6710 0.7678 0.7723 0.7595 1.7106 0.7935 1.8740 0.7536 0.7574 0.7483 1.6599 0.7995 1.6446 0.7758 0.8016 1.6687 0.7941 0.7653 1.6679 0.7632 0.7886 3.6905 0.9784 0.9864 0.9787 1.6710 0.7678 0.7723 0.7595 1.7106 0.7935 1.8740 0.7536 0.7574 0.7483 1.6599 0.7995 1.6446 0.7758 0.8016 1.6687 0.7941 0.7653 1.6679 0.7632 0.7886 3.6905 0.9784 0.9864 0.9787 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.5179 0.5385 0.5403 0.2481 0.2322 0.7594 0.6220 0.7557 0.1369 0.1538 0.1679 0.2084 0.7392 0.8888 0.6166 0.1814 0.7670 0.6633 0.6386 0.7580 0.7643 0.7022 0.9294 0.9558 0.8490 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009771278 -857.951093231565 19.76858 -16.93908 2.82950 6.41789 -5.24131 1.17657 -1.50693 0.18180 -1.32513 3.33861 8.48608 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:.1688,1.913,1.4533;.8524,1.293,1.9414;.4951,2.0449,.4838;2.5844,.9354,2.8263;2.163,-.1585,-1.4555;1.4593,-.6274,-1.9703;-2.0099,.6021,1.2542;-.7186,1.4078,1.3944;2.9312,-.1152,-2.0348;-2.7327,1.2173,1.087;1.7863,.4263,2.6442;2.069,-.2876,2.011;2.4776,-1.4675,.9196;1.7242,-2.067,.9366;2.4109,-1.0197,.0486;.9503,2.1871,-.9424;1.4477,1.3605,-1.1559;.1494,2.1301,-1.4765;.1225,-1.329,-2.7307;.082,-2.2355,-2.4075;-.5931,-.8793,-2.2595;-1.9609,-.4794,.2802;-.8635,-1.2843,.6;-3.1342,-1.2427,.2991;-1.796,.0227,-1.0404; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 803.4146622952 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 0.010 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:.1688,1.913,1.4533;.8524,1.293,1.9414;.4951,2.0449,.4838;2.5844,.9354,2.8263;2.163,-.1585,-1.4555;1.4593,-.6274,-1.9703;-2.0099,.6021,1.2542;-.7186,1.4078,1.3944;2.9312,-.1152,-2.0348;-2.7327,1.2173,1.087;1.7863,.4263,2.6442;2.069,-.2876,2.011;2.4776,-1.4675,.9196;1.7242,-2.067,.9366;2.4109,-1.0197,.0486;.9503,2.1871,-.9424;1.4477,1.3605,-1.1559;.1494,2.1301,-1.4765;.1225,-1.329,-2.7307;.082,-2.2355,-2.4075;-.5931,-.8793,-2.2595;-1.9609,-.4794,.2802;-.8635,-1.2843,.6;-3.1342,-1.2427,.2991;-1.796,.0227,-1.0404; 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 1153.8527 GEPOL Surface-area 857.4068 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02558101 803.41466230 -1661.44024331 -2790.53176623 1129.09152293 -0.07599155 -1710.73387212 852.70829111 2.00623577 51.000101254603 51.000101254603 102.000202509206 -54.243225449501 -4.637245752627 -58.880471202128 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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25.7163 25.8948 26.2863 26.4291 27.1273 27.1969 27.5483 27.9932 28.4939 28.7084 28.9010 29.8457 30.5610 30.7746 31.3138 31.5359 31.7204 32.0006 32.1544 32.2091 32.7632 32.8109 32.9269 33.2487 33.4588 33.7451 34.0954 34.2797 34.7660 35.2653 35.7288 35.8066 36.3664 36.4319 36.8689 37.2462 37.7284 38.1294 39.0034 40.3059 41.1905 42.3848 45.0888 46.3746 46.5743 46.8647 46.9711 47.5270 47.7765 47.8439 47.9185 48.0044 48.1244 48.1916 48.2736 48.4054 48.4601 48.5437 48.6355 48.6697 49.1751 49.2614 49.3759 49.5202 49.6528 50.0033 51.1542 51.3270 51.7630 52.3137 52.9447 53.2635 53.3900 54.0191 54.4814 56.6686 62.5587 65.9747 67.0533 67.1647 67.7913 68.0372 68.5589 69.1014 69.3797 70.8874 72.9037 73.3529 74.0567 74.6134 75.0092 75.2788 75.7710 78.6702 79.3672 83.4882 87.3152 88.9298 89.2191 270.6344 687.9964 689.6417 692.4450 694.4292 695.7665 695.9061 698.6316 890.1339 891.0374 898.6742 -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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