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:.7118,1.575,1.1463;1.2859,.7614,1.4643;1.134,1.8646,.24;1.5472,-1.1411,1.9782;-.3549,1.8222,-2.7412;-.6,.9559,-2.3868;-1.618,.6888,.5646;-.2164,1.2144,.9341;-1.0261,2.4171,-2.3865;-2.2115,.795,1.3156;2.147,-.3881,1.7532;2.4846,-.5839,.8583;.424,-2.3792,2.3395;.0822,-2.1456,3.2081;-.3102,-2.1908,1.7378;1.7831,2.1226,-1.0659;2.2501,1.2737,-1.1865;1.0429,2.088,-1.7148;2.7307,-.5397,-.9978;1.9803,-1.0158,-1.3681;3.5037,-.9144,-1.4308;-1.8771,-.5259,-.1758;-1.8346,-1.6691,.662;-3.1284,-.5027,-.8011;-.8739,-.6591,-1.1607; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 798.2621594654 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 1.977e-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 0.022 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:.7118,1.575,1.1463;1.2859,.7614,1.4643;1.134,1.8646,.24;1.5472,-1.1411,1.9782;-.3549,1.8222,-2.7412;-.6,.9559,-2.3868;-1.618,.6888,.5646;-.2164,1.2144,.9341;-1.0261,2.4171,-2.3865;-2.2115,.795,1.3156;2.147,-.3881,1.7532;2.4846,-.5839,.8583;.424,-2.3792,2.3395;.0822,-2.1456,3.2081;-.3102,-2.1908,1.7378;1.7831,2.1226,-1.0659;2.2501,1.2737,-1.1865;1.0429,2.088,-1.7148;2.7307,-.5397,-.9978;1.9803,-1.0158,-1.3681;3.5037,-.9144,-1.4308;-1.8771,-.5259,-.1758;-1.8346,-1.6691,.662;-3.1284,-.5027,-.8011;-.8739,-.6591,-1.1607; 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 1752 GEPOL Volume 1151.9873 GEPOL Surface-area 848.9577 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02392210 798.26215947 -1656.28608157 -2779.63210944 1123.34602787 -0.07631373 -1710.71649179 852.69256969 2.00625237 51.000031697625 51.000031697625 102.000063395250 -54.238483830283 -4.634783338661 -58.873267168944 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 -681.5470 -681.5353 -681.2659 -531.3396 -530.8049 -530.4994 -530.4656 -530.3673 -530.3221 -530.2002 -191.8433 -35.4019 -34.1592 -34.0162 -31.8223 -30.7688 -30.5888 -30.4978 -30.1389 -30.0504 -29.8707 -17.3237 -17.0543 -16.8289 -16.4613 -16.2783 -16.1598 -16.1154 -16.0658 -15.6907 -15.0213 -14.8817 -13.5671 -13.2889 -13.0170 -12.8404 -12.7152 -12.5368 -12.4894 -12.3305 -12.0987 -11.8122 -11.7866 -11.3390 -11.0688 -10.5699 -10.3901 -10.3204 -10.2283 -10.2185 -10.0617 2.8000 3.8581 3.9709 4.8222 5.5597 5.8287 6.4498 6.5082 6.7488 7.3640 7.6415 8.3629 8.8442 9.1896 9.4005 9.8099 10.2731 10.8711 12.7846 13.1987 13.7200 15.0874 21.1467 21.2801 22.4636 22.9635 23.3366 23.6359 24.3960 24.6320 24.9912 25.2787 25.3550 25.9367 26.3528 26.8756 26.9948 27.4356 27.6729 28.0809 28.1307 28.5499 29.4683 29.6195 29.7022 30.3316 30.8322 31.3165 31.6515 31.8463 31.9561 32.1105 32.2827 32.8871 32.9511 33.1959 33.5937 33.7121 34.3034 34.7236 35.1682 35.4643 35.9017 36.1667 36.4852 36.7181 36.9275 37.4501 37.6764 38.1914 39.9233 40.7944 42.3811 42.5596 44.9298 46.1636 46.6200 46.8540 47.0805 47.5958 47.7806 47.8977 47.9762 48.1368 48.2125 48.3144 48.3497 48.4036 48.4937 48.6476 48.7430 48.9421 49.0933 49.2219 49.3357 49.6781 49.9996 50.0453 51.1048 51.2324 51.8247 52.4736 52.6733 52.9953 54.1680 54.7943 55.2855 56.4517 62.8332 65.0102 65.5695 66.4581 66.5816 67.3191 67.6033 69.1365 69.8137 70.8681 72.6027 72.7638 73.0623 73.8094 74.3679 74.5951 75.1625 78.7108 79.0651 83.9194 87.4035 89.0498 89.1325 270.8080 687.3826 690.4139 690.7766 692.6430 695.6078 696.2536 698.7082 890.1930 890.7713 898.4299 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 -0.911398 0.499740 0.497274 0.471094 -0.886245 0.470853 -0.765880 0.520071 0.469771 0.483452 -0.931929 0.466966 -0.891451 0.469423 0.471842 -0.924652 0.465977 0.467292 -0.851927 0.477207 0.482549 0.697198 -0.419356 -0.407682 -0.420189 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 8.9114 0.5003 0.5027 0.5289 8.8862 0.5291 8.7659 0.4799 0.5302 0.5165 8.9319 0.5330 8.8915 0.5306 0.5282 8.9247 0.5340 0.5327 8.8519 0.5228 0.5175 4.3028 9.4194 9.4077 9.4202 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 -0.9114 0.4997 0.4973 0.4711 -0.8862 0.4709 -0.7659 0.5201 0.4698 0.4835 -0.9319 0.4670 -0.8915 0.4694 0.4718 -0.9247 0.4660 0.4673 -0.8519 0.4772 0.4825 0.6972 -0.4194 -0.4077 -0.4202 1.6721 0.7764 0.7800 0.8050 1.6674 0.7878 1.8775 0.7547 0.7641 0.7458 1.6369 0.8002 1.6626 0.7639 0.7909 1.6464 0.8008 0.8081 1.7419 0.7596 0.7522 3.6655 0.9883 0.9878 0.9789 1.6721 0.7764 0.7800 0.8050 1.6674 0.7878 1.8775 0.7547 0.7641 0.7458 1.6369 0.8002 1.6626 0.7639 0.7909 1.6464 0.8008 0.8081 1.7419 0.7596 0.7522 3.6655 0.9883 0.9878 0.9789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5193 0.5274 0.5540 0.2574 0.2529 0.6423 0.1625 0.7162 0.7653 0.1540 0.1939 0.7373 0.9061 0.6872 0.1118 0.7662 0.7044 0.6903 0.6541 0.1099 0.7500 0.7511 0.8688 0.9577 0.8651 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009841519 -857.948296466202 18.53270 -16.65086 1.88183 6.71537 -6.63436 0.08101 3.00451 -2.49100 0.51352 1.95232 4.96240 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:.7121,1.5747,1.1437;1.2899,.7646,1.4644;1.134,1.8645,.2376;1.543,-1.1389,1.9722;-.3544,1.8173,-2.7364;-.6027,.9553,-2.3784;-1.6175,.6886,.5631;-.2144,1.2107,.9312;-1.022,2.4157,-2.3842;-2.2111,.8007,1.3134;2.1464,-.388,1.7522;2.4865,-.5831,.8582;.4196,-2.3768,2.3357;.0791,-2.1499,3.2073;-.3173,-2.1897,1.7378;1.7848,2.124,-1.067;2.2552,1.2771,-1.1868;1.0444,2.0856,-1.7157;2.7354,-.5362,-.9977;1.9862,-1.0131,-1.3708;3.5108,-.9099,-1.429;-1.8797,-.529,-.175;-1.8356,-1.6718,.6627;-3.1357,-.5045,-.7907;-.8808,-.6645,-1.162; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 798.2539921956 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 1.974e-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 0.024 sec Total time needed 0.037 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:.7121,1.5747,1.1437;1.2899,.7646,1.4644;1.134,1.8645,.2376;1.543,-1.1389,1.9722;-.3544,1.8173,-2.7364;-.6027,.9553,-2.3784;-1.6175,.6886,.5631;-.2144,1.2107,.9312;-1.022,2.4157,-2.3842;-2.2111,.8007,1.3134;2.1464,-.388,1.7522;2.4865,-.5831,.8582;.4196,-2.3768,2.3357;.0791,-2.1499,3.2073;-.3173,-2.1897,1.7378;1.7848,2.124,-1.067;2.2552,1.2771,-1.1868;1.0444,2.0856,-1.7157;2.7354,-.5362,-.9977;1.9862,-1.0131,-1.3708;3.5108,-.9099,-1.429;-1.8797,-.529,-.175;-1.8356,-1.6718,.6627;-3.1357,-.5045,-.7907;-.8808,-.6645,-1.162; 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 1757 GEPOL Volume 1151.7830 GEPOL Surface-area 848.9630 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02398006 798.25399220 -1656.27797226 -2779.61989038 1123.34191812 -0.07627246 -1710.72267008 852.69869002 2.00624522 51.000032928475 51.000032928475 102.000065856949 -54.239266749030 -4.634903005186 -58.874169754216 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 -681.5653 -681.5387 -681.2660 -531.3364 -530.8039 -530.4968 -530.4628 -530.3630 -530.3234 -530.1911 -191.8458 -35.4126 -34.1728 -34.0203 -31.8219 -30.7601 -30.5960 -30.5036 -30.1439 -30.0435 -29.8631 -17.3247 -17.0554 -16.8292 -16.4521 -16.2813 -16.1688 -16.1245 -16.0678 -15.6892 -15.0238 -14.8915 -13.5669 -13.2902 -13.0223 -12.8400 -12.7204 -12.5422 -12.4932 -12.3300 -12.0973 -11.8198 -11.7904 -11.3431 -11.0609 -10.5662 -10.3903 -10.3193 -10.2302 -10.2196 -10.0552 2.8019 3.8661 3.9707 4.8252 5.5650 5.8278 6.4542 6.5135 6.7523 7.3646 7.6516 8.3643 8.8496 9.1963 9.4144 9.8123 10.2780 10.8921 12.7535 13.1973 13.7380 15.0900 21.1490 21.2772 22.4558 22.9615 23.3381 23.6382 24.4020 24.6311 24.9893 25.2743 25.3482 25.9336 26.3477 26.8755 26.9943 27.4300 27.6614 28.0844 28.1344 28.5553 29.4762 29.6216 29.7001 30.3411 30.8314 31.3346 31.6500 31.8546 31.9490 32.1153 32.2914 32.8787 32.9583 33.1990 33.5987 33.6973 34.3125 34.7171 35.1761 35.4668 35.9006 36.1654 36.4886 36.7265 36.9110 37.4446 37.6867 38.1837 39.9185 40.8146 42.3773 42.5506 44.9237 46.2023 46.5976 46.8540 47.0809 47.6082 47.7774 47.8939 47.9834 48.1401 48.2131 48.3131 48.3508 48.4076 48.4831 48.6411 48.7434 48.9436 49.0896 49.2401 49.3285 49.6813 50.0191 50.0419 51.0943 51.2408 51.8291 52.4748 52.6788 53.0163 54.1742 54.8120 55.2999 56.4452 62.7730 64.9884 65.6235 66.5050 66.6024 67.3679 67.5812 69.1499 69.8212 70.8536 72.5711 72.8229 73.0738 73.8433 74.3913 74.6147 75.1789 78.7298 79.0732 83.8924 87.4236 89.0263 89.1830 270.8059 687.3958 690.4472 690.7955 692.6396 695.6202 696.2707 698.7059 890.2170 890.7682 898.4417 -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 -0.911622 0.499830 0.497177 0.471153 -0.886428 0.471048 -0.767148 0.519955 0.469774 0.483201 -0.931930 0.466957 -0.891912 0.469385 0.471951 -0.924764 0.465918 0.467423 -0.851818 0.477268 0.482535 0.697753 -0.418867 -0.407656 -0.419184 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 8.9116 0.5002 0.5028 0.5288 8.8864 0.5290 8.7671 0.4800 0.5302 0.5168 8.9319 0.5330 8.8919 0.5306 0.5280 8.9248 0.5341 0.5326 8.8518 0.5227 0.5175 4.3022 9.4189 9.4077 9.4192 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 -0.9116 0.4998 0.4972 0.4712 -0.8864 0.4710 -0.7671 0.5200 0.4698 0.4832 -0.9319 0.4670 -0.8919 0.4694 0.4720 -0.9248 0.4659 0.4674 -0.8518 0.4773 0.4825 0.6978 -0.4189 -0.4077 -0.4192 1.6717 0.7764 0.7801 0.8049 1.6673 0.7877 1.8759 0.7549 0.7640 0.7460 1.6370 0.8003 1.6620 0.7640 0.7910 1.6463 0.8008 0.8079 1.7421 0.7595 0.7522 3.6648 0.9891 0.9878 0.9804 1.6717 0.7764 0.7801 0.8049 1.6673 0.7877 1.8759 0.7549 0.7640 0.7460 1.6370 0.8003 1.6620 0.7640 0.7910 1.6463 0.8008 0.8079 1.7421 0.7595 0.7522 3.6648 0.9891 0.9878 0.9804 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5193 0.5274 0.5537 0.2574 0.2530 0.6423 0.1623 0.7159 0.7654 0.1541 0.1944 0.7375 0.9038 0.6872 0.1118 0.7663 0.7038 0.6903 0.6538 0.1099 0.7501 0.7511 0.8689 0.9577 0.8666 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009841221 -857.948322350283 18.57574 -16.67712 1.89862 6.74584 -6.65854 0.08729 2.98397 -2.47943 0.50455 1.96645 4.99832 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:.7142,1.5734,1.1399;1.287,.759,1.4587;1.1366,1.8632,.2343;1.5416,-1.1366,1.9704;-.3539,1.811,-2.7271;-.6034,.951,-2.3681;-1.6162,.6878,.5623;-.2155,1.2165,.9287;-1.0195,2.4106,-2.3758;-2.212,.8101,1.3094;2.1473,-.388,1.7501;2.4865,-.585,.8564;.4122,-2.374,2.3301;.0723,-2.1515,3.2034;-.3256,-2.186,1.734;1.7886,2.1259,-1.0692;2.2608,1.2802,-1.1895;1.0463,2.085,-1.716;2.7461,-.5304,-.9981;1.9984,-1.0076,-1.3749;3.5237,-.9028,-1.4278;-1.8844,-.5339,-.1722;-1.838,-1.6758,.6655;-3.1456,-.5067,-.7769;-.8909,-.6721,-1.1614; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 798.1924684324 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 1.979e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7142,1.5734,1.1399;1.287,.759,1.4587;1.1366,1.8632,.2343;1.5416,-1.1366,1.9704;-.3539,1.811,-2.7271;-.6034,.951,-2.3681;-1.6162,.6878,.5623;-.2155,1.2165,.9287;-1.0195,2.4106,-2.3758;-2.212,.8101,1.3094;2.1473,-.388,1.7501;2.4865,-.585,.8564;.4122,-2.374,2.3301;.0723,-2.1515,3.2034;-.3256,-2.186,1.734;1.7886,2.1259,-1.0692;2.2608,1.2802,-1.1895;1.0463,2.085,-1.716;2.7461,-.5304,-.9981;1.9984,-1.0076,-1.3749;3.5237,-.9028,-1.4278;-1.8844,-.5339,-.1722;-1.838,-1.6758,.6655;-3.1456,-.5067,-.7769;-.8909,-.6721,-1.1614; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1754 GEPOL Volume 1151.6343 GEPOL Surface-area 849.1729 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02402689 798.19246843 -1656.21649532 -2779.49333096 1123.27683564 -0.07632198 -1710.72641785 852.70239096 2.00624091 51.000037140028 51.000037140028 102.000074280055 -54.239772934172 -4.635033352655 -58.874806286827 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 -681.5794 -681.5480 -681.2688 -531.3301 -530.8081 -530.4937 -530.4528 -530.3573 -530.3292 -530.1848 -191.8515 -35.4281 -34.1909 -34.0278 -31.8188 -30.7565 -30.6007 -30.5033 -30.1458 -30.0368 -29.8525 -17.3279 -17.0529 -16.8300 -16.4495 -16.2849 -16.1765 -16.1290 -16.0690 -15.6867 -15.0303 -14.9035 -13.5651 -13.2931 -13.0272 -12.8388 -12.7279 -12.5466 -12.4950 -12.3284 -12.1001 -11.8283 -11.7934 -11.3492 -11.0518 -10.5668 -10.3918 -10.3194 -10.2296 -10.2199 -10.0466 2.8040 3.8747 3.9701 4.8287 5.5726 5.8288 6.4587 6.5205 6.7596 7.3665 7.6541 8.3664 8.8565 9.1900 9.4278 9.8221 10.2860 10.9018 12.7206 13.1913 13.7448 15.0902 21.1566 21.2726 22.4598 22.9640 23.3405 23.6332 24.4042 24.6250 24.9831 25.2674 25.3635 25.9329 26.3405 26.8742 26.9931 27.4261 27.6796 28.0946 28.1351 28.5617 29.4822 29.6132 29.7034 30.3483 30.8231 31.3467 31.6531 31.8537 31.9400 32.1216 32.3076 32.8719 32.9774 33.2014 33.6197 33.6818 34.3198 34.7100 35.1878 35.4671 35.8939 36.1558 36.4900 36.7261 36.8662 37.4434 37.6909 38.2148 39.8807 40.8894 42.3727 42.5385 44.9178 46.2472 46.5789 46.8524 47.0789 47.6100 47.7767 47.8952 47.9934 48.1394 48.2135 48.3127 48.3536 48.4057 48.4732 48.6266 48.7361 48.9507 49.0907 49.2592 49.3406 49.7008 50.0322 50.0456 51.0764 51.2401 51.8377 52.4604 52.6843 53.0246 54.1840 54.8060 55.3189 56.4430 62.6896 64.9717 65.6688 66.5395 66.6531 67.4164 67.5672 69.1728 69.8155 70.8222 72.5432 72.8664 73.0943 73.8921 74.4306 74.6519 75.1462 78.7675 79.1065 83.8548 87.4479 88.9941 89.2516 270.8172 687.3969 690.4818 690.8379 692.6408 695.6357 696.2773 698.7273 890.2511 890.7573 898.4493 -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 -0.911790 0.499830 0.497045 0.471180 -0.886409 0.471177 -0.768891 0.519517 0.469808 0.482853 -0.931530 0.467021 -0.892696 0.469159 0.472165 -0.925014 0.465827 0.467587 -0.851785 0.477457 0.482582 0.698357 -0.418282 -0.407654 -0.417513 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 8.9118 0.5002 0.5030 0.5288 8.8864 0.5288 8.7689 0.4805 0.5302 0.5171 8.9315 0.5330 8.8927 0.5308 0.5278 8.9250 0.5342 0.5324 8.8518 0.5225 0.5174 4.3016 9.4183 9.4077 9.4175 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 -0.9118 0.4998 0.4970 0.4712 -0.8864 0.4712 -0.7689 0.5195 0.4698 0.4829 -0.9315 0.4670 -0.8927 0.4692 0.4722 -0.9250 0.4658 0.4676 -0.8518 0.4775 0.4826 0.6984 -0.4183 -0.4077 -0.4175 1.6710 0.7763 0.7803 0.8049 1.6675 0.7877 1.8737 0.7555 0.7640 0.7463 1.6375 0.8002 1.6609 0.7642 0.7911 1.6461 0.8010 0.8077 1.7422 0.7591 0.7521 3.6640 0.9901 0.9877 0.9827 1.6710 0.7763 0.7803 0.8049 1.6675 0.7877 1.8737 0.7555 0.7640 0.7463 1.6375 0.8002 1.6609 0.7642 0.7911 1.6461 0.8010 0.8077 1.7422 0.7591 0.7521 3.6640 0.9901 0.9877 0.9827 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5187 0.5273 0.5539 0.2578 0.2533 0.6427 0.1619 0.7157 0.7653 0.1544 0.1948 0.7378 0.9007 0.6872 0.1119 0.7665 0.7026 0.6903 0.6533 0.1100 0.7502 0.7511 0.8687 0.9576 0.8693 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009840898 -857.948327971382 18.62861 -16.72335 1.90525 6.79107 -6.69236 0.09871 2.93990 -2.45708 0.48282 1.96796 5.00215 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:.7142,1.5734,1.1399;1.287,.759,1.4587;1.1366,1.8632,.2343;1.5416,-1.1366,1.9704;-.3539,1.811,-2.7271;-.6034,.951,-2.3681;-1.6162,.6878,.5623;-.2155,1.2165,.9287;-1.0195,2.4106,-2.3758;-2.212,.8101,1.3094;2.1473,-.388,1.7501;2.4865,-.585,.8564;.4122,-2.374,2.3301;.0723,-2.1515,3.2034;-.3256,-2.186,1.734;1.7886,2.1259,-1.0692;2.2608,1.2802,-1.1895;1.0463,2.085,-1.716;2.7461,-.5304,-.9981;1.9984,-1.0076,-1.3749;3.5237,-.9028,-1.4278;-1.8844,-.5339,-.1722;-1.838,-1.6758,.6655;-3.1456,-.5067,-.7769;-.8909,-.6721,-1.1614; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 798.1924684324 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 1.979e-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 0.011 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:.7142,1.5734,1.1399;1.287,.759,1.4587;1.1366,1.8632,.2343;1.5416,-1.1366,1.9704;-.3539,1.811,-2.7271;-.6034,.951,-2.3681;-1.6162,.6878,.5623;-.2155,1.2165,.9287;-1.0195,2.4106,-2.3758;-2.212,.8101,1.3094;2.1473,-.388,1.7501;2.4865,-.585,.8564;.4122,-2.374,2.3301;.0723,-2.1515,3.2034;-.3256,-2.186,1.734;1.7886,2.1259,-1.0692;2.2608,1.2802,-1.1895;1.0463,2.085,-1.716;2.7461,-.5304,-.9981;1.9984,-1.0076,-1.3749;3.5237,-.9028,-1.4278;-1.8844,-.5339,-.1722;-1.838,-1.6758,.6655;-3.1456,-.5067,-.7769;-.8909,-.6721,-1.1614; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1754 GEPOL Volume 1151.6343 GEPOL Surface-area 849.1729 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02401676 798.19246843 -1656.21648520 -2779.49316329 1123.27667809 -0.07632153 -1710.72574862 852.70173186 2.00624167 51.000037139672 51.000037139672 102.000074279345 -54.239755303502 -4.635033283885 -58.874788587387 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 -681.5768 -681.5447 -681.2702 -531.3295 -530.8117 -530.4861 -530.4528 -530.3588 -530.3285 -530.1917 -191.8543 -35.4284 -34.1908 -34.0284 -31.8182 -30.7581 -30.5991 -30.5021 -30.1451 -30.0378 -29.8541 -17.3285 -17.0528 -16.8295 -16.4508 -16.2851 -16.1750 -16.1283 -16.0691 -15.6870 -15.0308 -14.9043 -13.5653 -13.2935 -13.0268 -12.8389 -12.7281 -12.5469 -12.4941 -12.3284 -12.1005 -11.8283 -11.7933 -11.3495 -11.0528 -10.5683 -10.3910 -10.3187 -10.2285 -10.2191 -10.0486 2.8040 3.8753 3.9697 4.8284 5.5727 5.8287 6.4589 6.5203 6.7601 7.3661 7.6539 8.3663 8.8565 9.1900 9.4278 9.8221 10.2861 10.9015 12.7189 13.1903 13.7433 15.0890 21.1570 21.2728 22.4600 22.9638 23.3405 23.6337 24.4040 24.6251 24.9834 25.2677 25.3635 25.9321 26.3408 26.8741 26.9936 27.4263 27.6793 28.0947 28.1360 28.5614 29.4815 29.6128 29.7025 30.3481 30.8227 31.3473 31.6538 31.8543 31.9394 32.1213 32.3074 32.8716 32.9770 33.2009 33.6201 33.6812 34.3197 34.7095 35.1874 35.4667 35.8938 36.1555 36.4898 36.7257 36.8659 37.4428 37.6903 38.2148 39.8803 40.8886 42.3728 42.5389 44.9166 46.2468 46.5785 46.8529 47.0794 47.6095 47.7783 47.8960 47.9928 48.1390 48.2129 48.3126 48.3536 48.4061 48.4748 48.6261 48.7357 48.9507 49.0905 49.2587 49.3408 49.7013 50.0326 50.0459 51.0755 51.2398 51.8370 52.4605 52.6840 53.0247 54.1836 54.8064 55.3189 56.4421 62.6873 64.9704 65.6685 66.5405 66.6520 67.4159 67.5666 69.1728 69.8154 70.8209 72.5418 72.8677 73.0945 73.8924 74.4303 74.6519 75.1463 78.7679 79.1070 83.8529 87.4471 88.9929 89.2508 270.8146 687.3956 690.4861 690.8375 692.6381 695.6350 696.2754 698.7275 890.2535 890.7572 898.4503 -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 -0.911791 0.499824 0.497038 0.471173 -0.886312 0.471151 -0.769018 0.519519 0.469780 0.482873 -0.931502 0.467030 -0.892729 0.469130 0.472195 -0.925062 0.465850 0.467585 -0.851835 0.477473 0.482605 0.698312 -0.418215 -0.407642 -0.417432 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 8.9118 0.5002 0.5030 0.5288 8.8863 0.5288 8.7690 0.4805 0.5302 0.5171 8.9315 0.5330 8.8927 0.5309 0.5278 8.9251 0.5342 0.5324 8.8518 0.5225 0.5174 4.3017 9.4182 9.4076 9.4174 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 -0.9118 0.4998 0.4970 0.4712 -0.8863 0.4712 -0.7690 0.5195 0.4698 0.4829 -0.9315 0.4670 -0.8927 0.4691 0.4722 -0.9251 0.4658 0.4676 -0.8518 0.4775 0.4826 0.6983 -0.4182 -0.4076 -0.4174 1.6710 0.7763 0.7803 0.8049 1.6676 0.7877 1.8736 0.7555 0.7640 0.7463 1.6375 0.8002 1.6608 0.7642 0.7911 1.6460 0.8009 0.8077 1.7421 0.7591 0.7521 3.6641 0.9902 0.9878 0.9828 1.6710 0.7763 0.7803 0.8049 1.6676 0.7877 1.8736 0.7555 0.7640 0.7463 1.6375 0.8002 1.6608 0.7642 0.7911 1.6460 0.8009 0.8077 1.7421 0.7591 0.7521 3.6641 0.9902 0.9878 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 0.5187 0.5273 0.5539 0.2579 0.2533 0.6428 0.1619 0.7157 0.7654 0.1545 0.1948 0.7378 0.9006 0.6872 0.1119 0.7665 0.7025 0.6903 0.6532 0.1100 0.7502 0.7510 0.8687 0.9576 0.8694 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.009840898 -857.948317847864 18.62861 -16.72359 1.90501 6.79107 -6.69251 0.09856 2.93990 -2.45728 0.48262 1.96767 5.00141