Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0144,-1.2824,.3576;.9298,-2.3145,.2656;-1.2807,-1.8402,.5463;.3052,-.4344,1.4112;.0059,-.455,-.8812;-1.0417,.7725,-.8157;1.3527,.1468,-1.191;4.2547,-.9706,.2922;-1.5149,3.3965,1.5868;-4.3135,.0319,-.4857;2.3065,.4878,-1.3833;2.4323,1.311,-.8849;-1.7254,1.5034,-.7098;-1.3586,2.1608,-.0033;2.9722,-.2411,-.9898;-2.5698,1.0528,-.3272;-.792,3.084,1.029;-.251,2.5395,1.6143;3.7656,-1.2918,-.4766;3.1276,-1.9248,-.1181;-3.7605,.3345,.245;-3.4056,-.475,.6321;-.2484,-.9635,-1.6642; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 677.4732782386 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 2.028e-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 0.022 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0144,-1.2824,.3576;.9298,-2.3145,.2656;-1.2807,-1.8402,.5463;.3052,-.4344,1.4112;.0059,-.455,-.8812;-1.0417,.7725,-.8157;1.3527,.1468,-1.191;4.2547,-.9706,.2922;-1.5149,3.3965,1.5868;-4.3135,.0319,-.4857;2.3065,.4878,-1.3833;2.4323,1.311,-.8849;-1.7254,1.5034,-.7098;-1.3586,2.1608,-.0033;2.9722,-.2411,-.9898;-2.5698,1.0528,-.3272;-.792,3.084,1.029;-.251,2.5395,1.6143;3.7656,-1.2918,-.4766;3.1276,-1.9248,-.1181;-3.7605,.3345,.245;-3.4056,-.475,.6321;-.2484,-.9635,-1.6642; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1627 GEPOL Volume 1063.4557 GEPOL Surface-area 801.9223 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16806235 677.47327824 -1459.64134059 -2418.99965503 959.35831444 -0.16482485 -1559.38178787 777.21372552 2.00637448 46.000013763767 46.000013763767 92.000027527534 -49.259097596876 -4.188045218399 -53.447142815275 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6125 -681.5658 -681.5567 -532.3102 -531.8612 -531.3984 -531.1526 -531.1330 -531.0221 -192.1179 -35.6005 -34.3045 -34.2628 -32.7013 -32.3429 -31.2713 -31.1068 -30.9369 -30.5184 -17.8734 -17.7250 -17.5402 -17.4839 -17.3887 -16.8514 -16.6476 -16.6332 -16.0442 -15.2525 -15.1207 -13.9785 -13.6629 -13.2147 -13.1164 -12.9819 -12.8532 -12.7631 -12.6548 -12.0844 -11.9724 -11.4972 -11.4870 -11.1444 -11.0067 -10.8834 -10.7023 2.7928 3.3547 3.8094 4.3182 4.6405 5.6508 5.8696 5.9041 6.5855 7.2401 7.6336 7.9278 8.7876 9.0260 9.6422 9.7180 10.5586 11.6968 13.2216 13.4579 14.9422 20.6733 21.1782 21.5477 22.0558 22.9040 23.5950 23.9995 24.0320 24.4937 24.9776 25.7903 25.9402 26.0960 26.2030 26.7353 27.0956 27.6127 28.2306 28.5206 28.8190 29.6100 29.8231 30.2445 30.8597 30.9984 31.3691 31.8141 31.9112 32.1250 32.4211 32.8088 32.9149 33.1454 33.6660 33.8005 34.8896 35.1886 35.3828 35.6110 36.5630 36.7995 37.1015 37.8802 38.3639 39.4629 40.0260 40.3312 40.9338 44.8880 45.8976 46.0118 46.2191 46.3311 46.4706 46.8912 47.0247 47.1988 47.3851 47.4307 47.6290 47.7531 47.8873 48.2513 48.6396 48.7043 48.9748 49.0557 49.1771 49.4945 49.7289 49.8217 51.7112 52.1180 52.6745 52.8086 54.8474 56.1226 61.0455 64.6841 64.8308 64.8911 66.3719 67.0013 67.6222 68.1857 69.9404 71.4905 71.8643 72.0140 72.2864 72.9791 75.5265 77.3275 78.1324 78.8067 83.3111 87.8705 88.7828 88.9553 270.3406 687.2240 688.7444 691.0780 694.2792 696.8226 697.7206 890.5933 891.1924 899.4378 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.715575 -0.406184 -0.402098 -0.399421 -0.794767 0.529556 0.541069 0.496512 0.489800 0.489198 -0.845804 0.522249 -0.889649 0.515104 0.526846 0.513674 -0.854360 0.487876 -0.855172 0.491278 -0.857799 0.484873 0.501645 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2844 9.4062 9.4021 9.3994 8.7948 0.4704 0.4589 0.5035 0.5102 0.5108 8.8458 0.4778 8.8896 0.4849 0.4732 0.4863 8.8544 0.5121 8.8552 0.5087 8.8578 0.5151 0.4984 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7156 -0.4062 -0.4021 -0.3994 -0.7948 0.5296 0.5411 0.4965 0.4898 0.4892 -0.8458 0.5222 -0.8896 0.5151 0.5268 0.5137 -0.8544 0.4879 -0.8552 0.4913 -0.8578 0.4849 0.5016 3.6454 0.9965 0.9989 0.9995 1.8850 0.7441 0.7282 0.7397 0.7453 0.7459 1.7730 0.7176 1.7136 0.7596 0.7401 0.7618 1.7307 0.7491 1.7389 0.7591 1.7265 0.7583 0.7307 3.6454 0.9965 0.9989 0.9995 1.8850 0.7441 0.7282 0.7397 0.7453 0.7459 1.7730 0.7176 1.7136 0.7596 0.7401 0.7618 1.7307 0.7491 1.7389 0.7591 1.7265 0.7583 0.7307 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9234 0.9454 0.9603 0.7381 0.1695 0.2054 0.7233 0.5700 0.5184 0.7399 0.7457 0.7466 0.7152 0.4872 0.5359 0.5384 0.2234 0.2533 0.2220 0.7442 0.7172 0.7364 0 1 0 2 0 3 0 4 4 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008347073 -782.104854166979 -0.24185 0.65932 0.41746 13.44788 -10.55380 2.89408 -5.01165 4.36440 -0.64726 2.99482 7.61222 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0164,-1.2806,.3566;.9239,-2.3163,.2655;-1.2841,-1.8344,.5466;.3067,-.4317,1.4083;.0057,-.4542,-.8831;-1.0411,.7737,-.8196;1.3534,.1438,-1.2008;4.2501,-.9664,.2996;-1.5082,3.3987,1.5871;-4.3153,.032,-.4801;2.3085,.4876,-1.3841;2.4287,1.3095,-.8839;-1.7253,1.5046,-.7099;-1.3637,2.1518,.0081;2.9736,-.2398,-.9883;-2.5726,1.0495,-.3398;-.7878,3.0817,1.029;-.2478,2.5376,1.6151;3.7676,-1.2883,-.4726;3.1303,-1.9244,-.1192;-3.7579,.3336,.2473;-3.4023,-.4768,.6326;-.2497,-.963,-1.665; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 677.5863934235 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 2.040e-02 Time for diagonalization 0.005 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 0.015 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0164,-1.2806,.3566;.9239,-2.3163,.2655;-1.2841,-1.8344,.5466;.3067,-.4317,1.4083;.0057,-.4542,-.8831;-1.0411,.7737,-.8196;1.3534,.1438,-1.2008;4.2501,-.9664,.2996;-1.5082,3.3987,1.5871;-4.3153,.032,-.4801;2.3085,.4876,-1.3841;2.4287,1.3095,-.8839;-1.7253,1.5046,-.7099;-1.3637,2.1518,.0081;2.9736,-.2398,-.9883;-2.5726,1.0495,-.3398;-.7878,3.0817,1.029;-.2478,2.5376,1.6151;3.7676,-1.2883,-.4726;3.1303,-1.9244,-.1192;-3.7579,.3336,.2473;-3.4023,-.4768,.6326;-.2497,-.963,-1.665; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1622 GEPOL Volume 1063.0885 GEPOL Surface-area 801.5650 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16801626 677.58639342 -1459.75440968 -2419.22213202 959.46772234 -0.16477969 -1559.38671785 777.21870159 2.00636798 46.000016103932 46.000016103932 92.000032207865 -49.259695986834 -4.188081795281 -53.447777782115 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6097 -681.5693 -681.5573 -532.3177 -531.8654 -531.3950 -531.1478 -531.1291 -531.0174 -192.1180 -35.6011 -34.3057 -34.2627 -32.7083 -32.3444 -31.2756 -31.1078 -30.9373 -30.5195 -17.8812 -17.7322 -17.5416 -17.4822 -17.3867 -16.8537 -16.6456 -16.6344 -16.0456 -15.2525 -15.1213 -13.9796 -13.6631 -13.2147 -13.1183 -12.9802 -12.8522 -12.7647 -12.6549 -12.0824 -11.9725 -11.4977 -11.4868 -11.1463 -11.0084 -10.8856 -10.7018 2.7941 3.3575 3.8112 4.3198 4.6459 5.6552 5.8709 5.9069 6.5861 7.2404 7.6430 7.9176 8.7795 9.0287 9.6442 9.7219 10.5344 11.6946 13.2258 13.4565 14.9393 20.6784 21.1658 21.5527 22.0404 22.9268 23.5931 24.0055 24.0288 24.4762 24.9842 25.7967 25.9416 26.0993 26.2049 26.7640 27.1059 27.6271 28.2285 28.5177 28.8294 29.6074 29.8297 30.2501 30.8660 31.0008 31.3546 31.8152 31.9240 32.1385 32.4190 32.8072 32.9159 33.1507 33.6661 33.8065 34.8871 35.1812 35.3661 35.5999 36.5600 36.7928 37.1101 37.8680 38.3932 39.4610 40.0404 40.3302 40.9107 44.8828 45.8873 46.0123 46.2139 46.3441 46.4659 46.8828 47.0229 47.1950 47.3829 47.4248 47.6177 47.7488 47.8863 48.2527 48.6462 48.7375 48.9796 49.0623 49.1833 49.4897 49.7221 49.8178 51.7157 52.1168 52.6685 52.8363 54.8211 56.1156 61.0393 64.7001 64.8254 64.9191 66.3723 67.0145 67.6308 68.1887 69.9226 71.4845 71.8684 72.0230 72.2933 72.9776 75.5258 77.2951 78.1210 78.8081 83.3113 87.8712 88.7780 88.9632 270.3427 687.2234 688.7369 691.1047 694.2921 696.7910 697.7185 890.5904 891.1937 899.4304 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.715449 -0.406231 -0.401963 -0.399323 -0.794690 0.529486 0.540969 0.496525 0.489759 0.489104 -0.845766 0.522222 -0.889455 0.514982 0.527005 0.513575 -0.854223 0.487806 -0.854943 0.491252 -0.857870 0.484767 0.501563 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2846 9.4062 9.4020 9.3993 8.7947 0.4705 0.4590 0.5035 0.5102 0.5109 8.8458 0.4778 8.8895 0.4850 0.4730 0.4864 8.8542 0.5122 8.8549 0.5087 8.8579 0.5152 0.4984 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7154 -0.4062 -0.4020 -0.3993 -0.7947 0.5295 0.5410 0.4965 0.4898 0.4891 -0.8458 0.5222 -0.8895 0.5150 0.5270 0.5136 -0.8542 0.4878 -0.8549 0.4913 -0.8579 0.4848 0.5016 3.6455 0.9963 0.9992 0.9997 1.8853 0.7441 0.7284 0.7397 0.7453 0.7460 1.7730 0.7176 1.7135 0.7595 0.7399 0.7621 1.7307 0.7491 1.7391 0.7589 1.7265 0.7587 0.7307 3.6455 0.9963 0.9992 0.9997 1.8853 0.7441 0.7284 0.7397 0.7453 0.7460 1.7730 0.7176 1.7135 0.7595 0.7399 0.7621 1.7307 0.7491 1.7391 0.7589 1.7265 0.7587 0.7307 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9239 0.9452 0.9604 0.7380 0.1697 0.2055 0.7233 0.5699 0.5185 0.7399 0.7458 0.7467 0.7152 0.4872 0.5357 0.5387 0.2236 0.2532 0.2222 0.7443 0.7177 0.7363 0 1 0 2 0 3 0 4 4 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008349058 -782.104838561114 -0.23368 0.63987 0.40619 13.42220 -10.54580 2.87640 -5.00762 4.35633 -0.65130 2.97705 7.56707 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0184,-1.2792,.3551;.9211,-2.3156,.2651;-1.2863,-1.8322,.5457;.3054,-.4292,1.4055;.0041,-.4539,-.8855;-1.0438,.7725,-.8217;1.3531,.1437,-1.1987;4.2483,-.9633,.3031;-1.5068,3.3953,1.5881;-4.3127,.0304,-.4812;2.3081,.4863,-1.3851;2.4295,1.3094,-.8877;-1.7271,1.5042,-.7099;-1.3576,2.156,-.0003;2.9739,-.2398,-.9888;-2.5706,1.0523,-.3281;-.7859,3.0792,1.0301;-.2467,2.5339,1.6156;3.7679,-1.2867,-.4697;3.1309,-1.9233,-.1167;-3.7581,.3313,.2486;-3.4016,-.4795,.6326;-.2502,-.9635,-1.6671; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 677.7008546403 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 2.034e-02 Time for diagonalization 0.005 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 0.016 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0184,-1.2792,.3551;.9211,-2.3156,.2651;-1.2863,-1.8322,.5457;.3054,-.4292,1.4055;.0041,-.4539,-.8855;-1.0438,.7725,-.8217;1.3531,.1437,-1.1987;4.2483,-.9633,.3031;-1.5068,3.3953,1.5881;-4.3127,.0304,-.4812;2.3081,.4863,-1.3851;2.4295,1.3094,-.8877;-1.7271,1.5042,-.7099;-1.3576,2.156,-.0003;2.9739,-.2398,-.9888;-2.5706,1.0523,-.3281;-.7859,3.0792,1.0301;-.2467,2.5339,1.6156;3.7679,-1.2867,-.4697;3.1309,-1.9233,-.1167;-3.7581,.3313,.2486;-3.4016,-.4795,.6326;-.2502,-.9635,-1.6671; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1621 GEPOL Volume 1062.9904 GEPOL Surface-area 801.2993 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16807444 677.70085464 -1459.86892908 -2419.44461344 959.57568436 -0.16462957 -1559.38816037 777.22008593 2.00636626 46.000014204764 46.000014204764 92.000028409528 -49.259722550439 -4.188082079385 -53.447804629824 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6100 -681.5722 -681.5589 -532.3137 -531.8682 -531.3952 -531.1525 -531.1322 -531.0204 -192.1204 -35.6030 -34.3078 -34.2642 -32.7098 -32.3462 -31.2766 -31.1078 -30.9380 -30.5215 -17.8818 -17.7338 -17.5428 -17.4850 -17.3895 -16.8539 -16.6469 -16.6355 -16.0472 -15.2538 -15.1229 -13.9812 -13.6650 -13.2178 -13.1179 -12.9830 -12.8534 -12.7673 -12.6568 -12.0840 -11.9739 -11.4992 -11.4884 -11.1457 -11.0068 -10.8834 -10.7046 2.7941 3.3577 3.8120 4.3204 4.6475 5.6552 5.8706 5.9078 6.5846 7.2408 7.6437 7.9210 8.7790 9.0313 9.6397 9.7224 10.5442 11.6893 13.2256 13.4559 14.9406 20.6779 21.1667 21.5491 22.0498 22.9145 23.5904 23.9957 24.0332 24.4847 24.9814 25.7989 25.9437 26.0997 26.2069 26.7490 27.1003 27.6153 28.2278 28.5304 28.8268 29.6028 29.8267 30.2452 30.8597 31.0023 31.3644 31.8142 31.9178 32.1334 32.4226 32.8037 32.9127 33.1506 33.6659 33.8139 34.8869 35.1851 35.3856 35.6235 36.5641 36.7968 37.1061 37.8741 38.3967 39.4616 40.0457 40.3250 40.9020 44.8823 45.8865 46.0087 46.2097 46.3425 46.4647 46.8851 47.0225 47.1938 47.3832 47.4283 47.6289 47.7528 47.8878 48.2470 48.6327 48.7116 48.9766 49.0625 49.1788 49.4941 49.7223 49.8183 51.7187 52.1130 52.6865 52.8222 54.8382 56.1202 61.0329 64.6955 64.8225 64.9031 66.3784 67.0234 67.6305 68.2019 69.9302 71.4858 71.8756 72.0263 72.2938 72.9705 75.5299 77.3073 78.1400 78.8169 83.3065 87.8773 88.7769 88.9663 270.3404 687.2223 688.7346 691.0879 694.2845 696.7997 697.7139 890.5911 891.1996 899.4410 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.715395 -0.406203 -0.401865 -0.399273 -0.794773 0.529494 0.541055 0.496520 0.489780 0.489101 -0.845681 0.522154 -0.889395 0.514930 0.526968 0.513616 -0.854346 0.487800 -0.854911 0.491265 -0.857968 0.484760 0.501576 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2846 9.4062 9.4019 9.3993 8.7948 0.4705 0.4589 0.5035 0.5102 0.5109 8.8457 0.4778 8.8894 0.4851 0.4730 0.4864 8.8543 0.5122 8.8549 0.5087 8.8580 0.5152 0.4984 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7154 -0.4062 -0.4019 -0.3993 -0.7948 0.5295 0.5411 0.4965 0.4898 0.4891 -0.8457 0.5222 -0.8894 0.5149 0.5270 0.5136 -0.8543 0.4878 -0.8549 0.4913 -0.8580 0.4848 0.5016 3.6456 0.9963 0.9994 0.9997 1.8852 0.7441 0.7283 0.7397 0.7453 0.7460 1.7731 0.7176 1.7138 0.7597 0.7400 0.7620 1.7306 0.7492 1.7391 0.7588 1.7263 0.7587 0.7307 3.6456 0.9963 0.9994 0.9997 1.8852 0.7441 0.7283 0.7397 0.7453 0.7460 1.7731 0.7176 1.7138 0.7597 0.7400 0.7620 1.7306 0.7492 1.7391 0.7588 1.7263 0.7587 0.7307 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9241 0.9451 0.9604 0.7377 0.1698 0.2055 0.7233 0.5698 0.5183 0.7399 0.7457 0.7467 0.7153 0.4873 0.5361 0.5387 0.2234 0.2532 0.2220 0.7442 0.7178 0.7361 0 1 0 2 0 3 0 4 4 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008352054 -782.104876628666 -0.20887 0.63136 0.42250 13.41174 -10.53386 2.87788 -4.99643 4.34533 -0.65111 2.98071 7.57637 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0199,-1.2777,.3525;.921,-2.3128,.2632;-1.2875,-1.8317,.5432;.3029,-.4267,1.4023;.0024,-.454,-.8892;-1.0415,.7736,-.8214;1.3523,.1439,-1.1964;4.249,-.9618,.3054;-1.5028,3.3951,1.5906;-4.3156,.0269,-.4766;2.3069,.4849,-1.3862;2.4291,1.3101,-.8915;-1.726,1.5042,-.711;-1.3596,2.1544,.0016;2.9727,-.24,-.9872;-2.5704,1.0504,-.3333;-.7841,3.0767,1.0311;-.2429,2.5327,1.6164;3.7669,-1.2862,-.4661;3.1301,-1.9219,-.111;-3.7566,.3308,.2488;-3.3988,-.4783,.6347;-.2514,-.9645,-1.6707; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 677.8905637639 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 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.022 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0199,-1.2777,.3525;.921,-2.3128,.2632;-1.2875,-1.8317,.5432;.3029,-.4267,1.4023;.0024,-.454,-.8892;-1.0415,.7736,-.8214;1.3523,.1439,-1.1964;4.249,-.9618,.3054;-1.5028,3.3951,1.5906;-4.3156,.0269,-.4766;2.3069,.4849,-1.3862;2.4291,1.3101,-.8915;-1.726,1.5042,-.711;-1.3596,2.1544,.0016;2.9727,-.24,-.9872;-2.5704,1.0504,-.3333;-.7841,3.0767,1.0311;-.2429,2.5327,1.6164;3.7669,-1.2862,-.4661;3.1301,-1.9219,-.111;-3.7566,.3308,.2488;-3.3988,-.4783,.6347;-.2514,-.9645,-1.6707; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1620 GEPOL Volume 1062.9790 GEPOL Surface-area 801.1006 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16802984 677.89056376 -1460.05859360 -2419.82834280 959.76974920 -0.16442885 -1559.38506343 777.21703360 2.00637016 46.000012888089 46.000012888089 92.000025776179 -49.259729114494 -4.188099407300 -53.447828521793 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6147 -681.5721 -681.5609 -532.3139 -531.8674 -531.3894 -531.1376 -531.1238 -531.0179 -192.1210 -35.6049 -34.3093 -34.2667 -32.7084 -32.3459 -31.2720 -31.1012 -30.9336 -30.5192 -17.8769 -17.7328 -17.5411 -17.4857 -17.3933 -16.8499 -16.6448 -16.6292 -16.0467 -15.2558 -15.1243 -13.9813 -13.6643 -13.2165 -13.1165 -12.9758 -12.8553 -12.7651 -12.6556 -12.0858 -11.9754 -11.5006 -11.4889 -11.1433 -11.0024 -10.8812 -10.7040 2.7948 3.3590 3.8124 4.3191 4.6454 5.6549 5.8713 5.9090 6.5872 7.2432 7.6397 7.9244 8.7868 9.0308 9.6471 9.7207 10.5569 11.6862 13.2259 13.4555 14.9430 20.6745 21.1711 21.5515 22.0430 22.9233 23.5889 23.9993 24.0399 24.4828 24.9802 25.7990 25.9455 26.1025 26.2080 26.7462 27.0976 27.6139 28.2270 28.5319 28.8196 29.5958 29.8252 30.2414 30.8599 30.9994 31.3663 31.8142 31.9238 32.1358 32.4236 32.8065 32.9134 33.1561 33.6618 33.8122 34.8822 35.1880 35.3784 35.6194 36.5652 36.8023 37.1096 37.8866 38.4058 39.4639 40.0445 40.3251 40.9014 44.8857 45.8893 46.0087 46.2103 46.3346 46.4617 46.8898 47.0285 47.1973 47.3872 47.4327 47.6299 47.7568 47.8904 48.2488 48.6515 48.7284 48.9764 49.0583 49.1817 49.4994 49.7258 49.8203 51.7201 52.1221 52.6933 52.8247 54.8511 56.1265 61.0286 64.7021 64.8253 64.9138 66.3878 67.0173 67.6258 68.2024 69.9448 71.4895 71.8720 72.0258 72.2943 72.9807 75.5276 77.3266 78.1260 78.8129 83.3002 87.8872 88.7798 88.9633 270.3397 687.2288 688.7443 691.0949 694.2871 696.8189 697.7216 890.5945 891.2035 899.4553 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.715419 -0.406040 -0.401864 -0.399254 -0.794891 0.529534 0.541139 0.496490 0.489719 0.489100 -0.845713 0.522198 -0.889421 0.515006 0.526959 0.513663 -0.854369 0.487724 -0.854920 0.491242 -0.858029 0.484667 0.501643 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2846 9.4060 9.4019 9.3993 8.7949 0.4705 0.4589 0.5035 0.5103 0.5109 8.8457 0.4778 8.8894 0.4850 0.4730 0.4863 8.8544 0.5123 8.8549 0.5088 8.8580 0.5153 0.4984 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7154 -0.4060 -0.4019 -0.3993 -0.7949 0.5295 0.5411 0.4965 0.4897 0.4891 -0.8457 0.5222 -0.8894 0.5150 0.5270 0.5137 -0.8544 0.4877 -0.8549 0.4912 -0.8580 0.4847 0.5016 3.6456 0.9965 0.9994 0.9998 1.8851 0.7441 0.7282 0.7397 0.7454 0.7460 1.7731 0.7176 1.7139 0.7596 0.7400 0.7620 1.7305 0.7493 1.7391 0.7588 1.7261 0.7588 0.7307 3.6456 0.9965 0.9994 0.9998 1.8851 0.7441 0.7282 0.7397 0.7454 0.7460 1.7731 0.7176 1.7139 0.7596 0.7400 0.7620 1.7305 0.7493 1.7391 0.7588 1.7261 0.7588 0.7307 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9243 0.9450 0.9603 0.7374 0.1700 0.2054 0.7233 0.5695 0.5182 0.7399 0.7458 0.7467 0.7153 0.4874 0.5362 0.5388 0.2232 0.2531 0.2219 0.7443 0.7178 0.7361 0 1 0 2 0 3 0 4 4 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008355872 -782.104780383984 -0.19626 0.62353 0.42727 13.39945 -10.52233 2.87712 -4.96780 4.33113 -0.63667 2.97754 7.56831 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0211,-1.2757,.3501;.9182,-2.312,.2613;-1.2895,-1.8276,.5423;.3035,-.424,1.3989;.0015,-.4532,-.8925;-1.0427,.7731,-.8243;1.3518,.1413,-1.2056;4.2451,-.9579,.3135;-1.4981,3.3938,1.5905;-4.3146,.0259,-.474;2.3071,.4847,-1.3875;2.4239,1.3094,-.8903;-1.7264,1.504,-.7109;-1.3577,2.1527,.0018;2.9721,-.2393,-.9856;-2.57,1.0502,-.3316;-.7797,3.074,1.0314;-.2398,2.5291,1.6171;3.7674,-1.2832,-.4605;3.1309,-1.9212,-.1088;-3.7555,.329,.2516;-3.3966,-.4803,.6357;-.2537,-.9643,-1.6733; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 678.0595205700 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 2.033e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.035 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0211,-1.2757,.3501;.9182,-2.312,.2613;-1.2895,-1.8276,.5423;.3035,-.424,1.3989;.0015,-.4532,-.8925;-1.0427,.7731,-.8243;1.3518,.1413,-1.2056;4.2451,-.9579,.3135;-1.4981,3.3938,1.5905;-4.3146,.0259,-.474;2.3071,.4847,-1.3875;2.4239,1.3094,-.8903;-1.7264,1.504,-.7109;-1.3577,2.1527,.0018;2.9721,-.2393,-.9856;-2.57,1.0502,-.3316;-.7797,3.074,1.0314;-.2398,2.5291,1.6171;3.7674,-1.2832,-.4605;3.1309,-1.9212,-.1088;-3.7555,.329,.2516;-3.3966,-.4803,.6357;-.2537,-.9643,-1.6733; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1620 GEPOL Volume 1062.8151 GEPOL Surface-area 800.7591 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16814151 678.05952057 -1460.22766208 -2420.16122496 959.93356288 -0.16432994 -1559.38473632 777.21659481 2.00637087 46.000014079362 46.000014079362 92.000028158724 -49.259328899445 -4.188073026322 -53.447401925767 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6087 -681.5762 -681.5619 -532.3227 -531.8671 -531.3955 -531.1491 -531.1292 -531.0200 -192.1200 -35.6051 -34.3094 -34.2670 -32.7092 -32.3460 -31.2725 -31.1034 -30.9357 -30.5199 -17.8760 -17.7357 -17.5408 -17.4847 -17.3931 -16.8499 -16.6463 -16.6318 -16.0467 -15.2563 -15.1250 -13.9830 -13.6668 -13.2173 -13.1178 -12.9781 -12.8556 -12.7671 -12.6563 -12.0851 -11.9754 -11.5009 -11.4884 -11.1455 -11.0046 -10.8833 -10.7047 2.7925 3.3592 3.8113 4.3166 4.6444 5.6555 5.8697 5.9101 6.5870 7.2456 7.6442 7.9160 8.7838 9.0298 9.6457 9.7155 10.5441 11.6859 13.2258 13.4553 14.9410 20.6782 21.1603 21.5561 22.0447 22.9254 23.5878 23.9935 24.0353 24.4797 24.9796 25.7981 25.9425 26.1020 26.2071 26.7499 27.1071 27.6127 28.2280 28.5384 28.8218 29.5947 29.8298 30.2402 30.8552 30.9974 31.3667 31.8104 31.9209 32.1382 32.4216 32.8124 32.9196 33.1577 33.6592 33.8177 34.8842 35.1828 35.3807 35.6270 36.5668 36.7956 37.1158 37.8772 38.4231 39.4638 40.0537 40.3248 40.8867 44.8826 45.8843 46.0073 46.2110 46.3380 46.4649 46.8861 47.0305 47.1971 47.3867 47.4316 47.6296 47.7554 47.8895 48.2536 48.6428 48.7257 48.9743 49.0590 49.1779 49.4913 49.7228 49.8156 51.7188 52.1195 52.6945 52.8278 54.8544 56.1272 61.0254 64.7001 64.8162 64.9125 66.3813 67.0109 67.6301 68.1811 69.9402 71.4964 71.8667 72.0252 72.2940 72.9785 75.5247 77.3246 78.1104 78.8016 83.3042 87.8900 88.7814 88.9615 270.3430 687.2225 688.7290 691.0879 694.2909 696.7969 697.7215 890.5973 891.2036 899.4534 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.715440 -0.405921 -0.401922 -0.399187 -0.795019 0.529560 0.541055 0.496540 0.489714 0.489083 -0.845680 0.522295 -0.889346 0.515017 0.527044 0.513646 -0.854500 0.487719 -0.854928 0.491239 -0.858155 0.484615 0.501693 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2846 9.4059 9.4019 9.3992 8.7950 0.4704 0.4589 0.5035 0.5103 0.5109 8.8457 0.4777 8.8893 0.4850 0.4730 0.4864 8.8545 0.5123 8.8549 0.5088 8.8582 0.5154 0.4983 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7154 -0.4059 -0.4019 -0.3992 -0.7950 0.5296 0.5411 0.4965 0.4897 0.4891 -0.8457 0.5223 -0.8893 0.5150 0.5270 0.5136 -0.8545 0.4877 -0.8549 0.4912 -0.8582 0.4846 0.5017 3.6456 0.9967 0.9994 0.9999 1.8850 0.7440 0.7283 0.7397 0.7454 0.7460 1.7732 0.7175 1.7140 0.7596 0.7400 0.7620 1.7303 0.7493 1.7391 0.7588 1.7260 0.7590 0.7306 3.6456 0.9967 0.9994 0.9999 1.8850 0.7440 0.7283 0.7397 0.7454 0.7460 1.7732 0.7175 1.7140 0.7596 0.7400 0.7620 1.7303 0.7493 1.7391 0.7588 1.7260 0.7590 0.7306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9246 0.9447 0.9603 0.7371 0.1702 0.2054 0.7233 0.5693 0.5184 0.7399 0.7458 0.7467 0.7152 0.4874 0.5364 0.5389 0.2230 0.2530 0.2218 0.7442 0.7179 0.7359 0 1 0 2 0 3 0 4 4 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008360464 -782.104873173307 -0.19026 0.61331 0.42305 13.37596 -10.51025 2.86571 -4.95236 4.31400 -0.63836 2.96628 7.53968 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0226,-1.2756,.3481;.9175,-2.3112,.2602;-1.2907,-1.8285,.5392;.3003,-.4236,1.397;.0002,-.4525,-.8942;-1.045,.7724,-.8274;1.351,.142,-1.2038;4.2435,-.9541,.3168;-1.4947,3.3907,1.5913;-4.3118,.0254,-.4732;2.3063,.4836,-1.389;2.4253,1.3097,-.8951;-1.7274,1.5044,-.7107;-1.3561,2.1515,.0021;2.9717,-.2396,-.9867;-2.5704,1.0509,-.3297;-.7762,3.0725,1.0315;-.2365,2.5262,1.6157;3.7662,-1.2817,-.4563;3.1293,-1.9181,-.1029;-3.755,.3284,.254;-3.3954,-.481,.6376;-.2535,-.9634,-1.6754; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 678.1746624169 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 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.025 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0226,-1.2756,.3481;.9175,-2.3112,.2602;-1.2907,-1.8285,.5392;.3003,-.4236,1.397;.0002,-.4525,-.8942;-1.045,.7724,-.8274;1.351,.142,-1.2038;4.2435,-.9541,.3168;-1.4947,3.3907,1.5913;-4.3118,.0254,-.4732;2.3063,.4836,-1.389;2.4253,1.3097,-.8951;-1.7274,1.5044,-.7107;-1.3561,2.1515,.0021;2.9717,-.2396,-.9867;-2.5704,1.0509,-.3297;-.7762,3.0725,1.0315;-.2365,2.5262,1.6157;3.7662,-1.2817,-.4563;3.1293,-1.9181,-.1029;-3.755,.3284,.254;-3.3954,-.481,.6376;-.2535,-.9634,-1.6754; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1620 GEPOL Volume 1062.8385 GEPOL Surface-area 800.6066 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16813688 678.17466242 -1460.34279929 -2420.38231746 960.03951816 -0.16435234 -1559.38577912 777.21764224 2.00636951 46.000013004614 46.000013004614 92.000026009228 -49.259568520319 -4.188097917774 -53.447666438092 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6192 -681.5734 -681.5602 -532.3172 -531.8693 -531.3943 -531.1415 -531.1237 -531.0250 -192.1227 -35.6072 -34.3108 -34.2693 -32.7103 -32.3462 -31.2737 -31.1022 -30.9348 -30.5230 -17.8780 -17.7370 -17.5411 -17.4850 -17.3946 -16.8512 -16.6444 -16.6309 -16.0491 -15.2584 -15.1260 -13.9834 -13.6651 -13.2187 -13.1168 -12.9777 -12.8569 -12.7692 -12.6577 -12.0868 -11.9760 -11.5021 -11.4911 -11.1444 -11.0034 -10.8813 -10.7079 2.7932 3.3603 3.8131 4.3177 4.6456 5.6558 5.8717 5.9117 6.5863 7.2494 7.6422 7.9194 8.7862 9.0300 9.6442 9.7138 10.5468 11.6824 13.2259 13.4563 14.9411 20.6813 21.1661 21.5513 22.0446 22.9274 23.5879 23.9920 24.0375 24.4797 24.9789 25.7993 25.9456 26.1038 26.2060 26.7537 27.1026 27.6166 28.2271 28.5393 28.8219 29.5916 29.8314 30.2451 30.8557 30.9999 31.3679 31.8097 31.9182 32.1346 32.4225 32.8138 32.9172 33.1610 33.6559 33.8233 34.8850 35.1875 35.3841 35.6334 36.5670 36.7965 37.1170 37.8786 38.4331 39.4685 40.0539 40.3205 40.8914 44.8793 45.8855 46.0074 46.2083 46.3387 46.4643 46.8865 47.0287 47.1962 47.3864 47.4322 47.6318 47.7563 47.8919 48.2529 48.6389 48.7254 48.9734 49.0590 49.1790 49.4941 49.7235 49.8160 51.7212 52.1103 52.7033 52.8263 54.8548 56.1272 61.0237 64.7015 64.8222 64.9125 66.3855 67.0144 67.6325 68.1926 69.9395 71.4966 71.8724 72.0311 72.2980 72.9714 75.5314 77.3183 78.1030 78.8107 83.3028 87.8923 88.7837 88.9614 270.3414 687.2265 688.7353 691.0961 694.2856 696.8041 697.7177 890.5974 891.2056 899.4571 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.715454 -0.405813 -0.401913 -0.399134 -0.795075 0.529574 0.541161 0.496497 0.489685 0.489033 -0.845666 0.522250 -0.889309 0.514999 0.527021 0.513600 -0.854466 0.487641 -0.854960 0.491245 -0.858148 0.484592 0.501733 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2845 9.4058 9.4019 9.3991 8.7951 0.4704 0.4588 0.5035 0.5103 0.5110 8.8457 0.4778 8.8893 0.4850 0.4730 0.4864 8.8545 0.5124 8.8550 0.5088 8.8581 0.5154 0.4983 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7155 -0.4058 -0.4019 -0.3991 -0.7951 0.5296 0.5412 0.4965 0.4897 0.4890 -0.8457 0.5222 -0.8893 0.5150 0.5270 0.5136 -0.8545 0.4876 -0.8550 0.4912 -0.8581 0.4846 0.5017 3.6455 0.9968 0.9994 0.9999 1.8849 0.7440 0.7282 0.7397 0.7454 0.7461 1.7732 0.7175 1.7141 0.7597 0.7400 0.7621 1.7303 0.7494 1.7391 0.7588 1.7260 0.7591 0.7306 3.6455 0.9968 0.9994 0.9999 1.8849 0.7440 0.7282 0.7397 0.7454 0.7461 1.7732 0.7175 1.7141 0.7596 0.7400 0.7621 1.7303 0.7494 1.7391 0.7588 1.7260 0.7591 0.7306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9247 0.9446 0.9603 0.7370 0.1703 0.2055 0.7232 0.5692 0.5182 0.7399 0.7458 0.7468 0.7152 0.4875 0.5364 0.5390 0.2230 0.2529 0.2218 0.7443 0.7179 0.7359 0 1 0 2 0 3 0 4 4 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008363528 -782.104841605146 -0.17257 0.60579 0.43322 13.37597 -10.51015 2.86583 -4.93779 4.29875 -0.63904 2.96800 7.54406 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0246,-1.2754,.3445;.915,-2.3114,.2572;-1.2928,-1.8278,.5364;.299,-.4227,1.3926;-.0017,-.453,-.8984;-1.045,.7723,-.8287;1.3499,.1415,-1.2061;4.2406,-.9495,.3242;-1.4891,3.3882,1.593;-4.3115,.024,-.4688;2.3057,.4822,-1.3908;2.4228,1.3112,-.9015;-1.7275,1.5043,-.7116;-1.3548,2.1518,-.0001;2.97,-.2379,-.9817;-2.5695,1.0511,-.3285;-.7721,3.0689,1.0319;-.2325,2.5214,1.6151;3.7655,-1.2781,-.4497;3.1292,-1.9157,-.0974;-3.753,.3278,.2569;-3.3922,-.4812,.6402;-.2554,-.964,-1.6795; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 678.3647525888 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 2.028e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.036 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0246,-1.2754,.3445;.915,-2.3114,.2572;-1.2928,-1.8278,.5364;.299,-.4227,1.3926;-.0017,-.453,-.8984;-1.045,.7723,-.8287;1.3499,.1415,-1.2061;4.2406,-.9495,.3242;-1.4891,3.3882,1.593;-4.3115,.024,-.4688;2.3057,.4822,-1.3908;2.4228,1.3112,-.9015;-1.7275,1.5043,-.7116;-1.3548,2.1518,-.0001;2.97,-.2379,-.9817;-2.5695,1.0511,-.3285;-.7721,3.0689,1.0319;-.2325,2.5214,1.6151;3.7655,-1.2781,-.4497;3.1292,-1.9157,-.0974;-3.753,.3278,.2569;-3.3922,-.4812,.6402;-.2554,-.964,-1.6795; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1620 GEPOL Volume 1062.8128 GEPOL Surface-area 800.3174 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16817313 678.36475259 -1460.53292572 -2420.75824697 960.22532125 -0.16422884 -1559.38706054 777.21888741 2.00636794 46.000011997277 46.000011997277 92.000023994553 -49.259643952299 -4.188113335822 -53.447757288121 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6114 -681.5798 -681.5638 -532.3205 -531.8696 -531.3924 -531.1454 -531.1265 -531.0232 -192.1237 -35.6085 -34.3123 -34.2701 -32.7129 -32.3470 -31.2744 -31.1023 -30.9354 -30.5233 -17.8790 -17.7387 -17.5412 -17.4856 -17.3974 -16.8514 -16.6447 -16.6314 -16.0498 -15.2590 -15.1273 -13.9844 -13.6658 -13.2186 -13.1177 -12.9782 -12.8575 -12.7701 -12.6582 -12.0873 -11.9773 -11.5034 -11.4915 -11.1464 -11.0028 -10.8818 -10.7087 2.7932 3.3618 3.8136 4.3171 4.6462 5.6555 5.8719 5.9129 6.5872 7.2531 7.6407 7.9191 8.7890 9.0325 9.6459 9.7137 10.5496 11.6792 13.2272 13.4564 14.9423 20.6782 21.1673 21.5564 22.0474 22.9282 23.5847 23.9861 24.0410 24.4809 24.9773 25.8014 25.9472 26.1038 26.2084 26.7486 27.1058 27.6131 28.2213 28.5447 28.8216 29.5858 29.8323 30.2421 30.8518 30.9960 31.3704 31.8069 31.9198 32.1346 32.4250 32.8153 32.9191 33.1647 33.6521 33.8255 34.8810 35.1849 35.3858 35.6439 36.5691 36.7985 37.1178 37.8846 38.4445 39.4678 40.0585 40.3195 40.8843 44.8760 45.8852 46.0044 46.2069 46.3408 46.4629 46.8892 47.0276 47.1962 47.3859 47.4326 47.6323 47.7570 47.8926 48.2499 48.6414 48.7224 48.9768 49.0611 49.1805 49.4966 49.7231 49.8166 51.7218 52.1137 52.7103 52.8245 54.8687 56.1334 61.0203 64.7022 64.8269 64.9112 66.3903 67.0161 67.6333 68.2048 69.9440 71.4974 71.8749 72.0330 72.2984 72.9756 75.5231 77.3272 78.1024 78.8078 83.3007 87.8968 88.7842 88.9643 270.3405 687.2261 688.7332 691.0888 694.2958 696.8117 697.7180 890.5981 891.2130 899.4652 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.715462 -0.405686 -0.401896 -0.399127 -0.795140 0.529612 0.541213 0.496484 0.489672 0.489012 -0.845679 0.522235 -0.889269 0.514961 0.527083 0.513597 -0.854522 0.487591 -0.854928 0.491245 -0.858222 0.484554 0.501751 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2845 9.4057 9.4019 9.3991 8.7951 0.4704 0.4588 0.5035 0.5103 0.5110 8.8457 0.4778 8.8893 0.4850 0.4729 0.4864 8.8545 0.5124 8.8549 0.5088 8.8582 0.5154 0.4982 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7155 -0.4057 -0.4019 -0.3991 -0.7951 0.5296 0.5412 0.4965 0.4897 0.4890 -0.8457 0.5222 -0.8893 0.5150 0.5271 0.5136 -0.8545 0.4876 -0.8549 0.4912 -0.8582 0.4846 0.5018 3.6455 0.9970 0.9995 0.9999 1.8849 0.7439 0.7281 0.7398 0.7454 0.7461 1.7731 0.7175 1.7142 0.7597 0.7400 0.7621 1.7302 0.7495 1.7391 0.7587 1.7259 0.7592 0.7306 3.6455 0.9970 0.9995 0.9999 1.8849 0.7439 0.7281 0.7398 0.7454 0.7461 1.7731 0.7175 1.7142 0.7597 0.7400 0.7621 1.7302 0.7495 1.7391 0.7587 1.7259 0.7592 0.7306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9250 0.9444 0.9602 0.7368 0.1705 0.2054 0.7232 0.5689 0.5182 0.7399 0.7458 0.7468 0.7153 0.4875 0.5367 0.5391 0.2229 0.2529 0.2217 0.7442 0.7180 0.7358 0 1 0 2 0 3 0 4 4 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008367967 -782.104854363434 -0.15627 0.59305 0.43678 13.37573 -10.50698 2.86874 -4.90644 4.27545 -0.63100 2.96961 7.54816 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0246,-1.2754,.3445;.915,-2.3114,.2572;-1.2928,-1.8278,.5364;.299,-.4227,1.3926;-.0017,-.453,-.8984;-1.045,.7723,-.8287;1.3499,.1415,-1.2061;4.2406,-.9495,.3242;-1.4891,3.3882,1.593;-4.3115,.024,-.4688;2.3057,.4822,-1.3908;2.4228,1.3112,-.9015;-1.7275,1.5043,-.7116;-1.3548,2.1518,-.0001;2.97,-.2379,-.9817;-2.5695,1.0511,-.3285;-.7721,3.0689,1.0319;-.2325,2.5214,1.6151;3.7655,-1.2781,-.4497;3.1292,-1.9157,-.0974;-3.753,.3278,.2569;-3.3922,-.4812,.6402;-.2554,-.964,-1.6795; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 678.3647525888 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 2.028e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.022 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0246,-1.2754,.3445;.915,-2.3114,.2572;-1.2928,-1.8278,.5364;.299,-.4227,1.3926;-.0017,-.453,-.8984;-1.045,.7723,-.8287;1.3499,.1415,-1.2061;4.2406,-.9495,.3242;-1.4891,3.3882,1.593;-4.3115,.024,-.4688;2.3057,.4822,-1.3908;2.4228,1.3112,-.9015;-1.7275,1.5043,-.7116;-1.3548,2.1518,-.0001;2.97,-.2379,-.9817;-2.5695,1.0511,-.3285;-.7721,3.0689,1.0319;-.2325,2.5214,1.6151;3.7655,-1.2781,-.4497;3.1292,-1.9157,-.0974;-3.753,.3278,.2569;-3.3922,-.4812,.6402;-.2554,-.964,-1.6795; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1620 GEPOL Volume 1062.8128 GEPOL Surface-area 800.3174 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16814824 678.36475259 -1460.53290083 -2420.75779363 960.22489280 -0.16422713 -1559.38661200 777.21846376 2.00636846 46.000011994187 46.000011994187 92.000023988373 -49.259719688375 -4.188115764330 -53.447835452705 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6181 -681.5743 -681.5612 -532.3191 -531.8689 -531.3925 -531.1400 -531.1242 -531.0242 -192.1229 -35.6082 -34.3118 -34.2701 -32.7122 -32.3468 -31.2743 -31.1008 -30.9342 -30.5235 -17.8782 -17.7386 -17.5408 -17.4856 -17.3974 -16.8514 -16.6440 -16.6298 -16.0498 -15.2590 -15.1269 -13.9844 -13.6656 -13.2185 -13.1174 -12.9769 -12.8573 -12.7695 -12.6578 -12.0873 -11.9767 -11.5030 -11.4917 -11.1463 -11.0016 -10.8807 -10.7088 2.7935 3.3620 3.8140 4.3172 4.6466 5.6559 5.8721 5.9132 6.5875 7.2532 7.6408 7.9192 8.7892 9.0326 9.6461 9.7140 10.5497 11.6794 13.2274 13.4568 14.9427 20.6784 21.1675 21.5565 22.0475 22.9285 23.5850 23.9865 24.0415 24.4810 24.9776 25.8016 25.9479 26.1045 26.2088 26.7492 27.1059 27.6137 28.2216 28.5451 28.8216 29.5857 29.8326 30.2428 30.8525 30.9961 31.3712 31.8075 31.9201 32.1354 32.4253 32.8150 32.9192 33.1651 33.6517 33.8261 34.8813 35.1852 35.3862 35.6442 36.5690 36.7985 37.1183 37.8846 38.4449 39.4679 40.0586 40.3195 40.8838 44.8762 45.8856 46.0046 46.2072 46.3408 46.4631 46.8897 47.0279 47.1964 47.3862 47.4332 47.6333 47.7581 47.8934 48.2500 48.6419 48.7236 48.9769 49.0611 49.1808 49.4969 49.7232 49.8168 51.7219 52.1139 52.7108 52.8247 54.8690 56.1334 61.0205 64.7033 64.8269 64.9121 66.3906 67.0165 67.6334 68.2052 69.9443 71.4976 71.8750 72.0342 72.2991 72.9758 75.5233 77.3274 78.1027 78.8078 83.3008 87.8970 88.7848 88.9643 270.3412 687.2282 688.7341 691.0921 694.2956 696.8124 697.7187 890.5986 891.2131 899.4658 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.715506 -0.405683 -0.401882 -0.399125 -0.795198 0.529640 0.541231 0.496481 0.489638 0.488992 -0.845661 0.522240 -0.889266 0.514960 0.527064 0.513584 -0.854506 0.487564 -0.854921 0.491249 -0.858233 0.484555 0.501773 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2845 9.4057 9.4019 9.3991 8.7952 0.4704 0.4588 0.5035 0.5104 0.5110 8.8457 0.4778 8.8893 0.4850 0.4729 0.4864 8.8545 0.5124 8.8549 0.5088 8.8582 0.5154 0.4982 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7155 -0.4057 -0.4019 -0.3991 -0.7952 0.5296 0.5412 0.4965 0.4896 0.4890 -0.8457 0.5222 -0.8893 0.5150 0.5271 0.5136 -0.8545 0.4876 -0.8549 0.4912 -0.8582 0.4846 0.5018 3.6455 0.9970 0.9996 0.9999 1.8848 0.7439 0.7281 0.7398 0.7454 0.7461 1.7732 0.7175 1.7142 0.7597 0.7400 0.7621 1.7302 0.7495 1.7391 0.7587 1.7259 0.7592 0.7306 3.6455 0.9970 0.9996 0.9999 1.8848 0.7439 0.7281 0.7398 0.7454 0.7461 1.7732 0.7175 1.7142 0.7597 0.7400 0.7621 1.7302 0.7495 1.7391 0.7587 1.7259 0.7592 0.7306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9250 0.9444 0.9601 0.7367 0.1706 0.2054 0.7232 0.5689 0.5182 0.7399 0.7459 0.7468 0.7153 0.4875 0.5367 0.5391 0.2228 0.2529 0.2217 0.7443 0.7180 0.7357 0 1 0 2 0 3 0 4 4 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008367967 -782.104829471143 -0.15627 0.59346 0.43719 13.37573 -10.50742 2.86831 -4.90644 4.27520 -0.63124 2.96931 7.54738