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:.6937,1.484,1.2965;1.032,.8028,1.9945;1.2438,1.3409,.4065;.8677,-.2571,3.6881;.291,1.8276,-2.7821;.2122,2.7855,-2.7344;-1.7207,.8319,.8005;-.2769,1.25,1.0934;-.5439,1.4989,-2.4179;-2.3225,1.5703,.9418;1.511,-.2213,2.9712;1.4061,-1.0823,2.4893;2.2332,-1.604,-.8781;3.1059,-1.9316,-1.1236;1.638,-1.948,-1.5539;1.9841,1.138,-.7947;2.1043,.1684,-.8738;1.394,1.3959,-1.5439;1.1808,-2.461,1.5511;.2358,-2.4566,1.3648;1.5937,-2.2155,.7001;-2.0444,.052,-.382;-2.071,.8664,-1.5491;-1.0588,-.9258,-.5398;-3.3005,-.5541,-.2698; 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 793.3381848946 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 2.024e-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 0.013 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6937,1.484,1.2965;1.032,.8028,1.9945;1.2438,1.3409,.4065;.8677,-.2571,3.6881;.291,1.8276,-2.7821;.2122,2.7855,-2.7344;-1.7207,.8319,.8005;-.2769,1.25,1.0934;-.5439,1.4989,-2.4179;-2.3225,1.5703,.9418;1.511,-.2213,2.9712;1.4061,-1.0823,2.4893;2.2332,-1.604,-.8781;3.1059,-1.9316,-1.1236;1.638,-1.948,-1.5539;1.9841,1.138,-.7947;2.1043,.1684,-.8738;1.394,1.3959,-1.5439;1.1808,-2.461,1.5511;.2358,-2.4566,1.3648;1.5937,-2.2155,.7001;-2.0444,.052,-.382;-2.071,.8664,-1.5491;-1.0588,-.9258,-.5398;-3.3005,-.5541,-.2698; 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 1773 GEPOL Volume 1154.3365 GEPOL Surface-area 864.9054 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02328331 793.33818489 -1651.36146820 -2770.80784715 1119.44637895 -0.07996698 -1710.75079975 852.72751644 2.00621039 51.000116573265 51.000116573265 102.000233146530 -54.246473280919 -4.636567531626 -58.883040812545 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 -681.4896 -681.3245 -681.2086 -531.2126 -530.9844 -530.4681 -530.4097 -530.2918 -530.2855 -530.1408 -191.7445 -35.3216 -34.0557 -33.9532 -31.7113 -30.9440 -30.5730 -30.4436 -30.0251 -30.0160 -29.8159 -17.2073 -17.0019 -16.9460 -16.5172 -16.2717 -16.2235 -16.1908 -16.0180 -15.6474 -14.9542 -14.8096 -13.5504 -13.3578 -13.0591 -12.7271 -12.5754 -12.5021 -12.3905 -12.2458 -11.9571 -11.7564 -11.6861 -11.2465 -10.9685 -10.6691 -10.4613 -10.2658 -10.1958 -10.1328 -10.0153 2.8768 3.9647 4.0843 4.7264 5.0485 6.0182 6.0871 6.5576 7.3393 7.5700 7.7034 8.1108 8.8538 9.0931 9.5468 9.9837 10.5452 10.7255 12.6863 12.9728 13.8844 15.1615 20.9164 21.7883 22.5649 22.9396 23.3940 23.8180 24.3430 24.6203 24.7188 24.8655 25.5082 25.9610 26.4343 26.7467 27.1411 27.2275 27.5838 27.8951 28.0942 28.4400 29.1859 30.0806 30.3761 30.7072 30.7761 31.5088 31.6799 31.8677 31.9648 32.1644 32.4742 32.7827 32.9006 33.0811 33.2961 33.7962 34.1262 34.4702 34.9256 35.2953 35.6851 35.8689 36.3969 36.4726 36.7960 37.4072 37.8240 37.9205 38.9135 40.5476 41.2586 42.2831 44.9559 46.3482 46.7532 46.9629 47.1442 47.3762 47.6554 47.9387 47.9610 47.9887 48.1520 48.1710 48.3089 48.3835 48.5708 48.5814 48.6676 48.7053 49.1235 49.2420 49.3534 49.5719 49.6988 50.1073 51.0635 51.2556 51.9640 52.2205 53.1317 53.4843 53.8213 54.5091 55.0264 56.6740 62.6228 64.7901 66.0164 66.7293 67.5930 67.7067 68.1216 69.1393 70.7824 71.3809 72.3237 73.2070 73.8708 74.2800 74.7658 75.5823 75.6160 79.1837 79.7836 83.7878 87.2900 89.0246 89.2129 270.8023 687.3567 689.8721 691.7193 693.5777 695.4647 696.7312 698.9365 890.1583 891.0670 898.5256 -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 -0.921141 0.500877 0.506350 0.472419 -0.896405 0.468603 -0.770015 0.519390 0.472779 0.481373 -0.905578 0.474289 -0.844959 0.487207 0.485127 -0.940319 0.473253 0.471101 -0.904262 0.462251 0.468827 0.688484 -0.425831 -0.413478 -0.410341 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 8.9211 0.4991 0.4937 0.5276 8.8964 0.5314 8.7700 0.4806 0.5272 0.5186 8.9056 0.5257 8.8450 0.5128 0.5149 8.9403 0.5267 0.5289 8.9043 0.5377 0.5312 4.3115 9.4258 9.4135 9.4103 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 -0.9211 0.5009 0.5063 0.4724 -0.8964 0.4686 -0.7700 0.5194 0.4728 0.4814 -0.9056 0.4743 -0.8450 0.4872 0.4851 -0.9403 0.4733 0.4711 -0.9043 0.4623 0.4688 0.6885 -0.4258 -0.4135 -0.4103 1.6570 0.7770 0.7666 0.7617 1.6565 0.7650 1.8712 0.7554 0.7920 0.7479 1.6610 0.8014 1.7646 0.7470 0.7497 1.6275 0.7973 0.8053 1.6490 0.7753 0.7997 3.6796 0.9814 0.9783 0.9829 1.6570 0.7770 0.7666 0.7617 1.6565 0.7650 1.8712 0.7554 0.7920 0.7479 1.6610 0.8014 1.7646 0.7470 0.7497 1.6275 0.7973 0.8053 1.6490 0.7753 0.7997 3.6796 0.9814 0.9783 0.9829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5376 0.4995 0.5491 0.2372 0.2666 0.7617 0.7670 0.6954 0.1639 0.1993 0.7394 0.8947 0.6276 0.1728 0.7461 0.7457 0.1290 0.1206 0.6657 0.6408 0.7655 0.6788 0.8500 0.9264 0.9523 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 12 16 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009515343 -857.949690396871 20.24909 -17.96349 2.28560 1.12077 -1.07965 0.04111 5.38052 -5.12686 0.25366 2.30000 5.84613 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:.6957,1.4854,1.2979;1.0382,.8033,1.9929;1.2412,1.3452,.4045;.8739,-.2498,3.6915;.2905,1.8312,-2.7818;.2069,2.7888,-2.728;-1.7191,.833,.7989;-.2756,1.2496,1.099;-.5424,1.4955,-2.4189;-2.3233,1.5698,.9386;1.5126,-.2248,2.9699;1.3931,-1.0858,2.4913;2.2308,-1.6046,-.8793;3.1032,-1.9348,-1.1216;1.6378,-1.9452,-1.5588;1.9834,1.1403,-.7955;2.1087,.1709,-.8715;1.3928,1.3912,-1.5468;1.1773,-2.4641,1.5505;.2333,-2.4504,1.3612;1.593,-2.2169,.7013;-2.0424,.0507,-.3826;-2.0687,.8609,-1.5526;-1.0549,-.9262,-.5355;-3.2974,-.558,-.2702; 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 793.3643993925 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 2.030e-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:.6957,1.4854,1.2979;1.0382,.8033,1.9929;1.2412,1.3452,.4045;.8739,-.2498,3.6915;.2905,1.8312,-2.7818;.2069,2.7888,-2.728;-1.7191,.833,.7989;-.2756,1.2496,1.099;-.5424,1.4955,-2.4189;-2.3233,1.5698,.9386;1.5126,-.2248,2.9699;1.3931,-1.0858,2.4913;2.2308,-1.6046,-.8793;3.1032,-1.9348,-1.1216;1.6378,-1.9452,-1.5588;1.9834,1.1403,-.7955;2.1087,.1709,-.8715;1.3928,1.3912,-1.5468;1.1773,-2.4641,1.5505;.2333,-2.4504,1.3612;1.593,-2.2169,.7013;-2.0424,.0507,-.3826;-2.0687,.8609,-1.5526;-1.0549,-.9262,-.5355;-3.2974,-.558,-.2702; 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 1775 GEPOL Volume 1154.2743 GEPOL Surface-area 864.5847 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02330858 793.36439939 -1651.38770798 -2770.85312148 1119.46541351 -0.07992274 -1710.74738823 852.72407964 2.00621447 51.000119400522 51.000119400522 102.000238801044 -54.245878875773 -4.636468845474 -58.882347721247 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 -681.4958 -681.3206 -681.2106 -531.2211 -530.9801 -530.4699 -530.4124 -530.2957 -530.2882 -530.1424 -191.7471 -35.3223 -34.0571 -33.9533 -31.7136 -30.9416 -30.5726 -30.4425 -30.0280 -30.0152 -29.8162 -17.2058 -17.0012 -16.9487 -16.5130 -16.2685 -16.2200 -16.1864 -16.0170 -15.6469 -14.9553 -14.8071 -13.5524 -13.3594 -13.0603 -12.7266 -12.5748 -12.5027 -12.3901 -12.2499 -11.9616 -11.7570 -11.6841 -11.2474 -10.9747 -10.6671 -10.4589 -10.2665 -10.1977 -10.1390 -10.0162 2.8761 3.9630 4.0836 4.7256 5.0462 6.0181 6.0843 6.5558 7.3404 7.5639 7.6963 8.1145 8.8595 9.0876 9.5387 9.9734 10.5310 10.7221 12.6808 12.9753 13.8744 15.1577 20.9218 21.7894 22.5534 22.9358 23.3924 23.8111 24.3434 24.6196 24.7187 24.8688 25.5056 25.9622 26.4369 26.7458 27.1483 27.2329 27.5883 27.8866 28.0970 28.4414 29.1826 30.0831 30.3773 30.6998 30.7555 31.5091 31.6727 31.8513 31.9701 32.1660 32.4778 32.7854 32.9071 33.0919 33.2962 33.7995 34.1123 34.4782 34.9273 35.2941 35.6914 35.8639 36.3896 36.4833 36.8028 37.4214 37.8149 37.9331 38.9263 40.5414 41.2678 42.2768 44.9340 46.3457 46.7636 46.9521 47.1449 47.3729 47.6593 47.9384 47.9607 47.9919 48.1520 48.1700 48.3097 48.3772 48.5755 48.5790 48.6697 48.7011 49.1290 49.2372 49.3533 49.5710 49.6998 50.1017 51.0582 51.2499 51.9573 52.2086 53.1285 53.4725 53.8171 54.4953 55.0271 56.6767 62.6136 64.7901 65.9948 66.7598 67.5956 67.7162 68.0929 69.1463 70.7687 71.3723 72.3431 73.1750 73.8025 74.2660 74.7619 75.5743 75.5862 79.1502 79.7676 83.7741 87.2824 89.0351 89.2060 270.7998 687.3557 689.8608 691.7136 693.5647 695.4775 696.7167 698.9184 890.1547 891.0602 898.5154 -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 -0.920786 0.500928 0.506448 0.472374 -0.896452 0.468638 -0.770094 0.519260 0.472877 0.481283 -0.905751 0.474156 -0.844973 0.487055 0.484998 -0.940131 0.473094 0.471136 -0.903982 0.462167 0.468671 0.688784 -0.425634 -0.413611 -0.410452 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 8.9208 0.4991 0.4936 0.5276 8.8965 0.5314 8.7701 0.4807 0.5271 0.5187 8.9058 0.5258 8.8450 0.5129 0.5150 8.9401 0.5269 0.5289 8.9040 0.5378 0.5313 4.3112 9.4256 9.4136 9.4105 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 -0.9208 0.5009 0.5064 0.4724 -0.8965 0.4686 -0.7701 0.5193 0.4729 0.4813 -0.9058 0.4742 -0.8450 0.4871 0.4850 -0.9401 0.4731 0.4711 -0.9040 0.4622 0.4687 0.6888 -0.4256 -0.4136 -0.4105 1.6577 0.7770 0.7665 0.7617 1.6565 0.7649 1.8711 0.7555 0.7919 0.7480 1.6606 0.8015 1.7644 0.7471 0.7499 1.6278 0.7974 0.8051 1.6494 0.7755 0.7998 3.6791 0.9818 0.9780 0.9828 1.6577 0.7770 0.7665 0.7617 1.6565 0.7649 1.8711 0.7555 0.7919 0.7480 1.6606 0.8015 1.7644 0.7471 0.7499 1.6278 0.7974 0.8051 1.6494 0.7755 0.7998 3.6791 0.9818 0.9780 0.9828 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5379 0.4994 0.5495 0.2369 0.2665 0.7617 0.7670 0.6952 0.1639 0.1990 0.7395 0.8948 0.6274 0.1730 0.7463 0.7459 0.1287 0.1204 0.6663 0.6406 0.7653 0.6793 0.8503 0.9258 0.9522 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 12 16 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009516439 -857.949711717847 20.22261 -17.94659 2.27602 1.14842 -1.09118 0.05723 5.38655 -5.12539 0.26115 2.29167 5.82495 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:.6977,1.4872,1.2989;1.0361,.8047,1.995;1.2475,1.347,.4082;.8787,-.2505,3.6932;.2894,1.8337,-2.7804;.2011,2.7909,-2.721;-1.7167,.8342,.796;-.2723,1.2505,1.095;-.542,1.4918,-2.4197;-2.3236,1.5691,.9343;1.5151,-.2251,2.9697;1.3967,-1.0863,2.4906;2.2281,-1.6056,-.8792;3.1007,-1.9378,-1.118;1.6378,-1.9431,-1.5625;1.9836,1.1422,-.7958;2.105,.1726,-.8746;1.3923,1.3962,-1.5457;1.1693,-2.4647,1.5512;.2261,-2.4426,1.3587;1.5881,-2.2203,.7027;-2.0394,.048,-.3835;-2.0667,.8537,-1.5564;-1.0502,-.9281,-.5327;-3.2935,-.5624,-.2696; 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 793.4785211284 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 2.027e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6977,1.4872,1.2989;1.0361,.8047,1.995;1.2475,1.347,.4082;.8787,-.2505,3.6932;.2894,1.8337,-2.7804;.2011,2.7909,-2.721;-1.7167,.8342,.796;-.2723,1.2505,1.095;-.542,1.4918,-2.4197;-2.3236,1.5691,.9343;1.5151,-.2251,2.9697;1.3967,-1.0863,2.4906;2.2281,-1.6056,-.8792;3.1007,-1.9378,-1.118;1.6378,-1.9431,-1.5625;1.9836,1.1422,-.7958;2.105,.1726,-.8746;1.3923,1.3962,-1.5457;1.1693,-2.4647,1.5512;.2261,-2.4426,1.3587;1.5881,-2.2203,.7027;-2.0394,.048,-.3835;-2.0667,.8537,-1.5564;-1.0502,-.9281,-.5327;-3.2935,-.5624,-.2696; 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 1775 GEPOL Volume 1154.4034 GEPOL Surface-area 864.4983 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02334022 793.47852113 -1651.50186134 -2771.07493021 1119.57306886 -0.07973642 -1710.74387347 852.72053326 2.00621869 51.000119592494 51.000119592494 102.000239184987 -54.245387751796 -4.636379796552 -58.881767548348 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 -681.5013 -681.3214 -681.2115 -531.2275 -530.9758 -530.4656 -530.4121 -530.2971 -530.2910 -530.1435 -191.7496 -35.3241 -34.0594 -33.9539 -31.7182 -30.9375 -30.5707 -30.4411 -30.0288 -30.0148 -29.8166 -17.2042 -17.0029 -16.9525 -16.5081 -16.2687 -16.2184 -16.1850 -16.0100 -15.6465 -14.9564 -14.8072 -13.5545 -13.3582 -13.0627 -12.7265 -12.5738 -12.5046 -12.3926 -12.2506 -11.9650 -11.7574 -11.6843 -11.2485 -10.9778 -10.6655 -10.4594 -10.2667 -10.1969 -10.1383 -10.0182 2.8746 3.9622 4.0829 4.7249 5.0457 6.0184 6.0821 6.5561 7.3373 7.5616 7.6906 8.1175 8.8669 9.0783 9.5280 9.9659 10.5359 10.7218 12.6724 12.9765 13.8749 15.1560 20.9236 21.7824 22.5507 22.9397 23.3851 23.8043 24.3361 24.6213 24.7194 24.8722 25.5027 25.9635 26.4392 26.7410 27.1552 27.2310 27.5876 27.8808 28.0932 28.4432 29.1789 30.0813 30.3733 30.6913 30.7493 31.5008 31.6680 31.8509 31.9741 32.1631 32.4689 32.7870 32.9070 33.0934 33.2973 33.8014 34.1133 34.4834 34.9225 35.2938 35.6958 35.8617 36.3918 36.5030 36.8161 37.4363 37.8187 37.9536 38.9283 40.5617 41.2759 42.2894 44.9179 46.3487 46.7639 46.9481 47.1471 47.3745 47.6620 47.9396 47.9603 47.9964 48.1482 48.1693 48.3113 48.3777 48.5758 48.5765 48.6689 48.6998 49.1294 49.2360 49.3553 49.5642 49.6909 50.0889 51.0685 51.2476 51.9428 52.2046 53.1349 53.4770 53.8192 54.4942 55.0310 56.6711 62.6059 64.7926 65.9829 66.7741 67.5864 67.6859 68.0850 69.1332 70.7658 71.3400 72.3517 73.1583 73.7964 74.2558 74.7408 75.5501 75.5747 79.1231 79.7677 83.7637 87.2775 89.0370 89.2088 270.7928 687.3548 689.8570 691.7127 693.5428 695.4640 696.7079 698.9043 890.1560 891.0570 898.5133 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 -0.920559 0.500867 0.506446 0.472351 -0.896447 0.468647 -0.770273 0.519426 0.472923 0.481267 -0.905686 0.474052 -0.845014 0.486892 0.484871 -0.939933 0.472938 0.471117 -0.903837 0.462056 0.468496 0.689095 -0.425487 -0.413742 -0.410465 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 8.9206 0.4991 0.4936 0.5276 8.8964 0.5314 8.7703 0.4806 0.5271 0.5187 8.9057 0.5259 8.8450 0.5131 0.5151 8.9399 0.5271 0.5289 8.9038 0.5379 0.5315 4.3109 9.4255 9.4137 9.4105 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 -0.9206 0.5009 0.5064 0.4724 -0.8964 0.4686 -0.7703 0.5194 0.4729 0.4813 -0.9057 0.4741 -0.8450 0.4869 0.4849 -0.9399 0.4729 0.4711 -0.9038 0.4621 0.4685 0.6891 -0.4255 -0.4137 -0.4105 1.6582 0.7771 0.7665 0.7617 1.6566 0.7649 1.8709 0.7553 0.7919 0.7480 1.6606 0.8016 1.7641 0.7473 0.7500 1.6279 0.7975 0.8052 1.6497 0.7758 0.7999 3.6787 0.9821 0.9778 0.9828 1.6582 0.7771 0.7665 0.7617 1.6566 0.7649 1.8709 0.7553 0.7919 0.7480 1.6606 0.8016 1.7641 0.7473 0.7500 1.6279 0.7975 0.8052 1.6497 0.7758 0.7999 3.6787 0.9821 0.9778 0.9828 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.5382 0.4997 0.5495 0.2368 0.2664 0.7617 0.7670 0.6951 0.1641 0.1987 0.7395 0.8947 0.6277 0.1729 0.7464 0.7460 0.1285 0.1201 0.6667 0.6405 0.7652 0.6797 0.8504 0.9252 0.9522 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 12 16 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009519666 -857.949725646489 20.19436 -17.92374 2.27062 1.18248 -1.11391 0.06857 5.39011 -5.12748 0.26262 2.28678 5.81254 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:.6977,1.4872,1.2989;1.0361,.8047,1.995;1.2475,1.347,.4082;.8787,-.2505,3.6932;.2894,1.8337,-2.7804;.2011,2.7909,-2.721;-1.7167,.8342,.796;-.2723,1.2505,1.095;-.542,1.4918,-2.4197;-2.3236,1.5691,.9343;1.5151,-.2251,2.9697;1.3967,-1.0863,2.4906;2.2281,-1.6056,-.8792;3.1007,-1.9378,-1.118;1.6378,-1.9431,-1.5625;1.9836,1.1422,-.7958;2.105,.1726,-.8746;1.3923,1.3962,-1.5457;1.1693,-2.4647,1.5512;.2261,-2.4426,1.3587;1.5881,-2.2203,.7027;-2.0394,.048,-.3835;-2.0667,.8537,-1.5564;-1.0502,-.9281,-.5327;-3.2935,-.5624,-.2696; 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 793.4785211284 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 2.027e-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:.6977,1.4872,1.2989;1.0361,.8047,1.995;1.2475,1.347,.4082;.8787,-.2505,3.6932;.2894,1.8337,-2.7804;.2011,2.7909,-2.721;-1.7167,.8342,.796;-.2723,1.2505,1.095;-.542,1.4918,-2.4197;-2.3236,1.5691,.9343;1.5151,-.2251,2.9697;1.3967,-1.0863,2.4906;2.2281,-1.6056,-.8792;3.1007,-1.9378,-1.118;1.6378,-1.9431,-1.5625;1.9836,1.1422,-.7958;2.105,.1726,-.8746;1.3923,1.3962,-1.5457;1.1693,-2.4647,1.5512;.2261,-2.4426,1.3587;1.5881,-2.2203,.7027;-2.0394,.048,-.3835;-2.0667,.8537,-1.5564;-1.0502,-.9281,-.5327;-3.2935,-.5624,-.2696; 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 1775 GEPOL Volume 1154.4034 GEPOL Surface-area 864.4983 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02334430 793.47852113 -1651.50186543 -2771.07505471 1119.57318928 -0.07973565 -1710.74412730 852.72078300 2.00621840 51.000119590092 51.000119590092 102.000239180184 -54.245394901349 -4.636379928519 -58.881774829869 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 -681.4998 -681.3209 -681.2118 -531.2263 -530.9768 -530.4673 -530.4133 -530.2970 -530.2905 -530.1438 -191.7493 -35.3239 -34.0590 -33.9539 -31.7182 -30.9375 -30.5710 -30.4416 -30.0289 -30.0149 -29.8166 -17.2041 -17.0028 -16.9525 -16.5081 -16.2690 -16.2187 -16.1852 -16.0097 -15.6465 -14.9562 -14.8069 -13.5546 -13.3583 -13.0627 -12.7264 -12.5739 -12.5046 -12.3926 -12.2508 -11.9651 -11.7573 -11.6842 -11.2484 -10.9777 -10.6657 -10.4597 -10.2671 -10.1972 -10.1384 -10.0181 2.8746 3.9621 4.0828 4.7249 5.0455 6.0184 6.0820 6.5561 7.3374 7.5616 7.6906 8.1175 8.8669 9.0783 9.5279 9.9659 10.5359 10.7219 12.6726 12.9766 13.8750 15.1561 20.9236 21.7823 22.5507 22.9397 23.3851 23.8042 24.3360 24.6214 24.7193 24.8721 25.5027 25.9635 26.4393 26.7408 27.1552 27.2310 27.5877 27.8808 28.0932 28.4431 29.1788 30.0813 30.3733 30.6912 30.7492 31.5006 31.6680 31.8509 31.9739 32.1629 32.4687 32.7869 32.9070 33.0933 33.2973 33.8014 34.1133 34.4834 34.9225 35.2938 35.6959 35.8617 36.3917 36.5031 36.8162 37.4363 37.8187 37.9537 38.9283 40.5617 41.2760 42.2894 44.9181 46.3489 46.7638 46.9481 47.1471 47.3744 47.6620 47.9393 47.9602 47.9963 48.1480 48.1691 48.3110 48.3776 48.5756 48.5766 48.6688 48.6998 49.1295 49.2359 49.3554 49.5641 49.6907 50.0888 51.0684 51.2477 51.9428 52.2045 53.1348 53.4770 53.8192 54.4941 55.0309 56.6712 62.6061 64.7927 65.9830 66.7743 67.5866 67.6860 68.0847 69.1329 70.7659 71.3400 72.3517 73.1583 73.7964 74.2557 74.7407 75.5499 75.5746 79.1229 79.7677 83.7637 87.2776 89.0372 89.2090 270.7931 687.3542 689.8565 691.7119 693.5427 695.4634 696.7077 698.9049 890.1569 891.0569 898.5137 -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 -0.920519 0.500860 0.506451 0.472368 -0.896465 0.468636 -0.770287 0.519417 0.472953 0.481268 -0.905719 0.474060 -0.845023 0.486892 0.484864 -0.939928 0.472916 0.471128 -0.903816 0.462044 0.468484 0.689106 -0.425471 -0.413747 -0.410473 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 8.9205 0.4991 0.4935 0.5276 8.8965 0.5314 8.7703 0.4806 0.5270 0.5187 8.9057 0.5259 8.8450 0.5131 0.5151 8.9399 0.5271 0.5289 8.9038 0.5380 0.5315 4.3109 9.4255 9.4137 9.4105 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 -0.9205 0.5009 0.5065 0.4724 -0.8965 0.4686 -0.7703 0.5194 0.4730 0.4813 -0.9057 0.4741 -0.8450 0.4869 0.4849 -0.9399 0.4729 0.4711 -0.9038 0.4620 0.4685 0.6891 -0.4255 -0.4137 -0.4105 1.6582 0.7771 0.7665 0.7617 1.6566 0.7650 1.8709 0.7553 0.7919 0.7480 1.6606 0.8016 1.7641 0.7473 0.7500 1.6279 0.7976 0.8052 1.6497 0.7758 0.7999 3.6786 0.9822 0.9778 0.9828 1.6582 0.7771 0.7665 0.7617 1.6566 0.7650 1.8709 0.7553 0.7919 0.7480 1.6606 0.8016 1.7641 0.7473 0.7500 1.6279 0.7976 0.8052 1.6497 0.7758 0.7999 3.6786 0.9822 0.9778 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5383 0.4997 0.5496 0.2368 0.2664 0.7617 0.7670 0.6950 0.1641 0.1987 0.7395 0.8947 0.6277 0.1729 0.7464 0.7460 0.1285 0.1201 0.6667 0.6405 0.7652 0.6798 0.8504 0.9251 0.9522 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 12 16 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009519666 -857.949729734424 20.19436 -17.92379 2.27057 1.18248 -1.11391 0.06857 5.39011 -5.12743 0.26268 2.28675 5.81245