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:-.2405,-.3176,-.8814;.2318,-1.5139,-.3588;-.7184,.5012,.1476;.8368,.3663,-1.5235;-1.2809,-.6296,-1.861;-2.3752,-1.3428,-1.361;2.194,.6399,-.4927;1.6484,-.7909,2.3959;4.0392,3.3112,1.093;-4.1241,-.6396,1.5909;2.89,.7401,.1948;3.2062,1.7328,.2068;-3.2025,-1.8729,-.943;-3.2741,-1.5921,.0592;2.451,.5059,1.1053;-2.9899,-2.819,-.9658;3.6502,3.1245,.2297;4.3767,3.2285,-.3964;1.7945,.1639,2.387;.9074,.543,2.3424;-3.3077,-1.1357,1.4489;-2.6039,-.4779,1.5245;-1.6231,.1551,-2.3068; 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 659.4738405756 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 1.980e-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:-.2405,-.3176,-.8814;.2318,-1.5139,-.3588;-.7184,.5012,.1476;.8368,.3663,-1.5235;-1.2809,-.6296,-1.861;-2.3752,-1.3428,-1.361;2.194,.6399,-.4927;1.6484,-.7909,2.3959;4.0392,3.3112,1.093;-4.1241,-.6396,1.5909;2.89,.7401,.1948;3.2062,1.7328,.2068;-3.2025,-1.8729,-.943;-3.2741,-1.5921,.0592;2.451,.5059,1.1053;-2.9899,-2.819,-.9658;3.6502,3.1245,.2297;4.3767,3.2285,-.3964;1.7945,.1639,2.387;.9074,.543,2.3424;-3.3077,-1.1357,1.4489;-2.6039,-.4779,1.5245;-1.6231,.1551,-2.3068; 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 1623 GEPOL Volume 1063.0990 GEPOL Surface-area 808.6622 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16263042 659.47384058 -1441.63647100 -2384.63997624 943.00350525 -0.14828058 -1559.38182219 777.21919177 2.00636042 46.000045164009 46.000045164009 92.000090328017 -49.260075403390 -4.186644441350 -53.446719844739 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 -681.9468 -681.6111 -681.5560 -532.1102 -532.0317 -531.2541 -531.2374 -531.2339 -530.6579 -192.1398 -35.6873 -34.4424 -34.2979 -32.4817 -32.4605 -31.2042 -31.1262 -31.0010 -30.3799 -17.8845 -17.6761 -17.6277 -17.5325 -17.3313 -16.7403 -16.7237 -16.6926 -16.0980 -15.3172 -15.1309 -14.0004 -13.8081 -13.2301 -13.1029 -12.9551 -12.8058 -12.6712 -12.5026 -12.1875 -12.0019 -11.5970 -11.4451 -11.1922 -11.0551 -10.9359 -10.5138 2.8777 3.3477 3.8132 4.2335 4.7412 5.4708 5.5857 5.9678 6.1358 7.2595 7.8302 8.1843 8.5450 9.3916 9.6022 9.9510 10.3402 12.5669 12.8434 13.0545 14.9361 20.7048 21.4884 21.7196 22.1267 22.8497 23.3656 23.7881 24.1493 24.4242 24.9021 25.1545 25.7806 25.9194 26.2001 26.2124 26.6357 27.6820 27.8927 28.3787 29.0933 29.5269 30.1254 30.7238 30.8661 31.1632 31.2087 31.5780 31.7451 32.0027 32.0243 32.4347 32.9085 33.1087 33.3641 33.9917 34.2098 34.7505 35.2001 35.3518 36.0283 36.2971 36.6237 37.3830 38.2547 38.8142 39.6784 40.6216 42.5772 44.9403 45.8176 46.0387 46.2913 46.3340 46.6348 46.6589 47.2467 47.3252 47.4488 47.5745 47.6373 47.6865 47.9258 48.1581 48.5737 48.8284 48.9061 48.9317 49.3657 49.6521 50.1790 50.4850 51.3829 51.8518 51.9819 53.5347 53.6440 57.0529 62.3743 64.6173 64.6683 64.9447 65.8735 66.3972 67.3623 68.3129 70.2752 71.6374 71.8709 72.0999 72.2550 72.9983 76.2750 77.1145 78.7115 79.6516 82.9558 87.3518 88.7817 88.9845 270.5718 687.3715 688.1147 691.1983 694.2312 697.1987 697.3779 890.2512 890.3803 899.0022 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 0.706043 -0.397879 -0.405766 -0.424851 -0.771200 0.543143 0.526247 0.491699 0.492618 0.492952 -0.884816 0.521699 -0.855626 0.521833 0.522302 0.517733 -0.852399 0.492781 -0.852255 0.489592 -0.856013 0.488632 0.493533 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 4.2940 9.3979 9.4058 9.4249 8.7712 0.4569 0.4738 0.5083 0.5074 0.5070 8.8848 0.4783 8.8556 0.4782 0.4777 0.4823 8.8524 0.5072 8.8523 0.5104 8.8560 0.5114 0.5065 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 0.7060 -0.3979 -0.4058 -0.4249 -0.7712 0.5431 0.5262 0.4917 0.4926 0.4930 -0.8848 0.5217 -0.8556 0.5218 0.5223 0.5177 -0.8524 0.4928 -0.8523 0.4896 -0.8560 0.4886 0.4935 3.6564 0.9998 0.9980 0.9841 1.8793 0.7204 0.7457 0.7443 0.7427 0.7427 1.7151 0.7520 1.7547 0.7486 0.7499 0.7214 1.7372 0.7425 1.7390 0.7501 1.7313 0.7545 0.7385 3.6564 0.9998 0.9980 0.9841 1.8793 0.7204 0.7457 0.7443 0.7427 0.7427 1.7151 0.7520 1.7547 0.7486 0.7499 0.7214 1.7372 0.7425 1.7390 0.7501 1.7313 0.7545 0.7385 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9636 0.9305 0.8154 0.8579 0.1272 0.2517 0.7282 0.4626 0.6126 0.7426 0.7429 0.7429 0.5158 0.5219 0.2355 0.5149 0.7196 0.2333 0.2281 0.7427 0.7386 0.7322 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007665819 -782.100879360529 0.86287 -1.11294 -0.25007 3.49323 -2.13950 1.35373 7.50336 -5.59782 1.90554 2.35079 5.97522 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:-.2373,-.3189,-.8813;.2323,-1.5165,-.3594;-.7139,.5009,.1481;.8406,.3635,-1.5228;-1.2791,-.6282,-1.8602;-2.3714,-1.3439,-1.3602;2.1946,.6384,-.4945;1.6427,-.7912,2.3913;4.0384,3.3116,1.0922;-4.1229,-.6393,1.594;2.8897,.7411,.1942;3.1992,1.7357,.2079;-3.2008,-1.8708,-.9427;-3.2741,-1.5897,.059;2.4499,.5037,1.1034;-2.9934,-2.8178,-.9666;3.6485,3.1262,.229;4.3762,3.2262,-.3967;1.7916,.1629,2.3851;.9057,.5441,2.3428;-3.3079,-1.1361,1.4499;-2.6031,-.4798,1.527;-1.62,.1571,-2.3064; 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 659.5978762552 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 1.975e-02 Time for diagonalization 0.006 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:-.2373,-.3189,-.8813;.2323,-1.5165,-.3594;-.7139,.5009,.1481;.8406,.3635,-1.5228;-1.2791,-.6282,-1.8602;-2.3714,-1.3439,-1.3602;2.1946,.6384,-.4945;1.6427,-.7912,2.3913;4.0384,3.3116,1.0922;-4.1229,-.6393,1.594;2.8897,.7411,.1942;3.1992,1.7357,.2079;-3.2008,-1.8708,-.9427;-3.2741,-1.5897,.059;2.4499,.5037,1.1034;-2.9934,-2.8178,-.9666;3.6485,3.1262,.229;4.3762,3.2262,-.3967;1.7916,.1629,2.3851;.9057,.5441,2.3428;-3.3079,-1.1361,1.4499;-2.6031,-.4798,1.527;-1.62,.1571,-2.3064; 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 1625 GEPOL Volume 1063.0387 GEPOL Surface-area 808.5427 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16267692 659.59787626 -1441.76055318 -2384.88078951 943.12023633 -0.14817545 -1559.38537073 777.22269381 2.00635594 46.000043628112 46.000043628112 92.000087256223 -49.260401517816 -4.186694032119 -53.447095549936 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 -681.9602 -681.6009 -681.5604 -532.1062 -532.0350 -531.2520 -531.2418 -531.2316 -530.6606 -192.1415 -35.6914 -34.4502 -34.2950 -32.4824 -32.4613 -31.2059 -31.1298 -31.0038 -30.3795 -17.8874 -17.6766 -17.6340 -17.5352 -17.3323 -16.7437 -16.7198 -16.6961 -16.1003 -15.3185 -15.1336 -14.0023 -13.8066 -13.2314 -13.1058 -12.9582 -12.8055 -12.6682 -12.5083 -12.1892 -12.0053 -11.5987 -11.4461 -11.1917 -11.0557 -10.9359 -10.5133 2.8790 3.3500 3.8145 4.2344 4.7427 5.4741 5.5892 5.9673 6.1355 7.2630 7.8301 8.1862 8.5442 9.3946 9.5990 9.9495 10.3529 12.5652 12.8362 13.0592 14.9330 20.7028 21.4921 21.7145 22.1232 22.8621 23.3602 23.7842 24.1482 24.4154 24.8911 25.1620 25.7829 25.9208 26.1986 26.2164 26.6370 27.6852 27.8957 28.3770 29.0878 29.5244 30.1326 30.7164 30.8643 31.1560 31.2045 31.5828 31.7463 32.0035 32.0234 32.4312 32.9078 33.1111 33.3691 33.9908 34.2108 34.7575 35.2022 35.3560 36.0329 36.3060 36.6218 37.3875 38.2685 38.8074 39.6765 40.6274 42.5803 44.9455 45.8132 46.0334 46.2931 46.3351 46.6294 46.6558 47.2441 47.3265 47.4471 47.5739 47.6402 47.6849 47.9214 48.1587 48.5606 48.8273 48.9061 48.9334 49.3797 49.6537 50.1830 50.4856 51.3845 51.8514 51.9853 53.5380 53.6455 57.0591 62.3693 64.6260 64.6762 64.9420 65.8772 66.4040 67.3514 68.3283 70.2754 71.6606 71.8792 72.1178 72.2683 72.9979 76.2841 77.1218 78.6983 79.6730 82.9532 87.3548 88.7737 88.9870 270.5760 687.3731 688.1155 691.1949 694.2280 697.1979 697.3809 890.2568 890.3755 899.0065 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 0.706048 -0.397844 -0.406037 -0.424452 -0.771311 0.543335 0.526273 0.491698 0.492586 0.492912 -0.884811 0.521637 -0.855684 0.521871 0.522307 0.517723 -0.852406 0.492772 -0.852269 0.489507 -0.856030 0.488628 0.493546 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 4.2940 9.3978 9.4060 9.4245 8.7713 0.4567 0.4737 0.5083 0.5074 0.5071 8.8848 0.4784 8.8557 0.4781 0.4777 0.4823 8.8524 0.5072 8.8523 0.5105 8.8560 0.5114 0.5065 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 0.7060 -0.3978 -0.4060 -0.4245 -0.7713 0.5433 0.5263 0.4917 0.4926 0.4929 -0.8848 0.5216 -0.8557 0.5219 0.5223 0.5177 -0.8524 0.4928 -0.8523 0.4895 -0.8560 0.4886 0.4935 3.6564 0.9999 0.9976 0.9848 1.8791 0.7202 0.7457 0.7443 0.7427 0.7427 1.7152 0.7521 1.7545 0.7486 0.7500 0.7214 1.7371 0.7425 1.7390 0.7502 1.7312 0.7545 0.7385 3.6564 0.9999 0.9976 0.9848 1.8791 0.7202 0.7457 0.7443 0.7427 0.7427 1.7152 0.7521 1.7545 0.7486 0.7500 0.7214 1.7371 0.7425 1.7390 0.7502 1.7312 0.7545 0.7385 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9636 0.9302 0.8157 0.8578 0.1276 0.2517 0.7282 0.4625 0.6122 0.7426 0.7429 0.7430 0.5160 0.5221 0.2354 0.5150 0.7196 0.2331 0.2280 0.7427 0.7387 0.7323 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007668313 -782.100908734224 0.83389 -1.09587 -0.26198 3.50263 -2.15291 1.34972 7.50137 -5.59807 1.90330 2.34796 5.96804 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:-.2297,-.322,-.8815;.2354,-1.522,-.361;-.7039,.4996,.149;.8487,.3579,-1.522;-1.2745,-.6261,-1.8589;-2.3686,-1.3384,-1.3594;2.1902,.6429,-.4966;1.6316,-.7926,2.382;4.0317,3.3125,1.09;-4.1213,-.639,1.6007;2.8871,.7373,.1928;3.2064,1.7283,.2067;-3.1962,-1.8661,-.9399;-3.2705,-1.587,.0615;2.442,.5064,1.1008;-2.9936,-2.8134,-.9688;3.6416,3.1247,.2274;4.3695,3.2281,-.398;1.7819,.1606,2.3814;.8966,.542,2.3411;-3.3073,-1.1355,1.4542;-2.6023,-.4804,1.5332;-1.6111,.1602,-2.3066; 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 660.0063021962 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 1.976e-02 Time for diagonalization 0.016 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 0.031 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:-.2297,-.322,-.8815;.2354,-1.522,-.361;-.7039,.4996,.149;.8487,.3579,-1.522;-1.2745,-.6261,-1.8589;-2.3686,-1.3384,-1.3594;2.1902,.6429,-.4966;1.6316,-.7926,2.382;4.0317,3.3125,1.09;-4.1213,-.639,1.6007;2.8871,.7373,.1928;3.2064,1.7283,.2067;-3.1962,-1.8661,-.9399;-3.2705,-1.587,.0615;2.442,.5064,1.1008;-2.9936,-2.8134,-.9688;3.6416,3.1247,.2274;4.3695,3.2281,-.398;1.7819,.1606,2.3814;.8966,.542,2.3411;-3.3073,-1.1355,1.4542;-2.6023,-.4804,1.5332;-1.6111,.1602,-2.3066; 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 1628 GEPOL Volume 1062.8273 GEPOL Surface-area 808.1261 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16270674 660.00630220 -1442.16900894 -2385.68805078 943.51904185 -0.14802090 -1559.39106493 777.22835819 2.00634865 46.000037306064 46.000037306064 92.000074612128 -49.261292518709 -4.186811827979 -53.448104346688 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 -681.9774 -681.5994 -681.5654 -532.1052 -532.0321 -531.2455 -531.2323 -531.2311 -530.6577 -192.1465 -35.7016 -34.4657 -34.2929 -32.4848 -32.4584 -31.2062 -31.1331 -31.0046 -30.3780 -17.8953 -17.6745 -17.6482 -17.5396 -17.3310 -16.7473 -16.7119 -16.6944 -16.1061 -15.3231 -15.1391 -14.0079 -13.8051 -13.2334 -13.1097 -12.9645 -12.8059 -12.6640 -12.5071 -12.1941 -12.0115 -11.6035 -11.4473 -11.1880 -11.0557 -10.9359 -10.5130 2.8829 3.3563 3.8176 4.2360 4.7465 5.4885 5.5945 5.9656 6.1431 7.2714 7.8280 8.1866 8.5431 9.4055 9.5966 9.9495 10.3533 12.5599 12.8191 13.0661 14.9208 20.6841 21.4956 21.7309 22.1418 22.8553 23.3496 23.7624 24.1444 24.4116 24.9041 25.1603 25.7903 25.9252 26.2111 26.2213 26.6525 27.6956 27.8932 28.3818 29.0885 29.5272 30.1597 30.6860 30.8654 31.1531 31.2027 31.5713 31.7504 32.0002 32.0305 32.4298 32.9098 33.1142 33.3800 33.9901 34.2208 34.7809 35.2028 35.3425 36.0434 36.2987 36.6297 37.3942 38.3088 38.7967 39.6811 40.6378 42.5578 44.9542 45.8028 46.0182 46.2997 46.3331 46.6285 46.6494 47.2401 47.3139 47.4465 47.5748 47.6426 47.6880 47.9039 48.1695 48.5815 48.8233 48.9051 48.9388 49.3953 49.6422 50.1836 50.4826 51.3937 51.8549 51.9988 53.5634 53.6448 57.0709 62.3588 64.6443 64.6941 64.9579 65.8787 66.4091 67.3410 68.3363 70.2623 71.7230 71.9014 72.1339 72.2909 73.0076 76.2962 77.1833 78.6864 79.6935 82.9600 87.3625 88.7531 88.9886 270.5892 687.3894 688.1100 691.2008 694.2317 697.1978 697.3852 890.2664 890.3630 899.0106 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 0.706282 -0.397559 -0.406967 -0.423373 -0.771427 0.543663 0.526617 0.491541 0.492410 0.492791 -0.885017 0.521327 -0.855894 0.522080 0.522291 0.517854 -0.852320 0.492624 -0.852237 0.489250 -0.856015 0.488532 0.493546 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 4.2937 9.3976 9.4070 9.4234 8.7714 0.4563 0.4734 0.5085 0.5076 0.5072 8.8850 0.4787 8.8559 0.4779 0.4777 0.4821 8.8523 0.5074 8.8522 0.5107 8.8560 0.5115 0.5065 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 0.7063 -0.3976 -0.4070 -0.4234 -0.7714 0.5437 0.5266 0.4915 0.4924 0.4928 -0.8850 0.5213 -0.8559 0.5221 0.5223 0.5179 -0.8523 0.4926 -0.8522 0.4893 -0.8560 0.4885 0.4935 3.6560 1.0004 0.9961 0.9863 1.8789 0.7199 0.7451 0.7444 0.7429 0.7428 1.7151 0.7527 1.7540 0.7485 0.7499 0.7213 1.7374 0.7426 1.7390 0.7506 1.7312 0.7544 0.7386 3.6560 1.0004 0.9961 0.9863 1.8789 0.7199 0.7451 0.7444 0.7429 0.7428 1.7151 0.7527 1.7540 0.7485 0.7499 0.7213 1.7374 0.7426 1.7390 0.7506 1.7312 0.7544 0.7386 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9641 0.9289 0.8159 0.8577 0.1287 0.2517 0.7282 0.4620 0.6107 0.7427 0.7431 0.7431 0.5167 0.5225 0.2354 0.5153 0.7194 0.2327 0.2275 0.7429 0.7388 0.7328 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007675983 -782.100873851335 0.77285 -1.05069 -0.27784 3.54295 -2.17532 1.36764 7.49421 -5.60803 1.88618 2.34634 5.96391 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:-.2273,-.3228,-.8818;.2383,-1.5231,-.3625;-.7008,.4982,.1494;.8511,.3575,-1.5221;-1.2723,-.6259,-1.8592;-2.3684,-1.3346,-1.359;2.1905,.6388,-.4978;1.6276,-.7935,2.3812;4.0305,3.3123,1.0898;-4.121,-.6392,1.6028;2.8864,.7371,.1923;3.1997,1.7298,.2066;-3.1947,-1.8639,-.9387;-3.2683,-1.5863,.0629;2.4416,.5036,1.0997;-2.9917,-2.8112,-.9693;3.6398,3.1253,.2272;4.3678,3.2273,-.3982;1.7779,.16,2.3798;.8925,.5415,2.3373;-3.3063,-1.135,1.4565;-2.6018,-.4792,1.5365;-1.6081,.1607,-2.3068; 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 660.1350881087 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 0.006 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 0.021 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:-.2273,-.3228,-.8818;.2383,-1.5231,-.3625;-.7008,.4982,.1494;.8511,.3575,-1.5221;-1.2723,-.6259,-1.8592;-2.3684,-1.3346,-1.359;2.1905,.6388,-.4978;1.6276,-.7935,2.3812;4.0305,3.3123,1.0898;-4.121,-.6392,1.6028;2.8864,.7371,.1923;3.1997,1.7298,.2066;-3.1947,-1.8639,-.9387;-3.2683,-1.5863,.0629;2.4416,.5036,1.0997;-2.9917,-2.8112,-.9693;3.6398,3.1253,.2272;4.3678,3.2273,-.3982;1.7779,.16,2.3798;.8925,.5415,2.3373;-3.3063,-1.135,1.4565;-2.6018,-.4792,1.5365;-1.6081,.1607,-2.3068; 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 1626 GEPOL Volume 1062.9405 GEPOL Surface-area 808.0092 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16271566 660.13508811 -1442.29780377 -2385.93776868 943.63996492 -0.14795175 -1559.38802170 777.22530604 2.00635261 46.000036608127 46.000036608127 92.000073216254 -49.261046334947 -4.186805968518 -53.447852303465 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 -681.9803 -681.6030 -681.5668 -532.1022 -532.0358 -531.2367 -531.2340 -531.2231 -530.6622 -192.1497 -35.7051 -34.4692 -34.2947 -32.4828 -32.4589 -31.2019 -31.1257 -31.0009 -30.3817 -17.8986 -17.6748 -17.6471 -17.5397 -17.3326 -16.7408 -16.7106 -16.6878 -16.1094 -15.3254 -15.1415 -14.0087 -13.8023 -13.2334 -13.1092 -12.9663 -12.8053 -12.6631 -12.5104 -12.1959 -12.0135 -11.6057 -11.4487 -11.1859 -11.0519 -10.9320 -10.5164 2.8825 3.3574 3.8181 4.2350 4.7470 5.4914 5.5934 5.9658 6.1457 7.2717 7.8266 8.1832 8.5423 9.4068 9.5988 9.9493 10.3472 12.5614 12.8178 13.0593 14.9181 20.6833 21.4987 21.7253 22.1395 22.8652 23.3487 23.7594 24.1439 24.4062 24.8898 25.1651 25.7884 25.9266 26.2103 26.2233 26.6547 27.6977 27.8896 28.3786 29.0898 29.5314 30.1636 30.6935 30.8676 31.1528 31.2043 31.5725 31.7500 32.0022 32.0281 32.4268 32.9096 33.1164 33.3811 33.9896 34.2236 34.7847 35.1982 35.3401 36.0477 36.3026 36.6368 37.4099 38.3194 38.7921 39.6828 40.6339 42.5674 44.9512 45.7985 46.0166 46.2969 46.3338 46.6321 46.6519 47.2448 47.3191 47.4512 47.5792 47.6460 47.6911 47.9026 48.1714 48.5697 48.8228 48.9051 48.9385 49.3955 49.6456 50.1838 50.4778 51.3958 51.8558 52.0054 53.5594 53.6434 57.0746 62.3605 64.6396 64.6888 64.9517 65.8738 66.4013 67.3440 68.3278 70.2669 71.7406 71.8951 72.1509 72.2840 73.0110 76.2917 77.1965 78.6761 79.6831 82.9615 87.3608 88.7516 88.9869 270.5893 687.3932 688.1097 691.1953 694.2312 697.1942 697.3816 890.2633 890.3629 899.0096 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 0.706237 -0.397485 -0.407007 -0.423288 -0.771370 0.543660 0.526676 0.491493 0.492423 0.492763 -0.885066 0.521350 -0.855795 0.522074 0.522223 0.517887 -0.852415 0.492599 -0.852186 0.489148 -0.855990 0.488485 0.493583 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 4.2938 9.3975 9.4070 9.4233 8.7714 0.4563 0.4733 0.5085 0.5076 0.5072 8.8851 0.4787 8.8558 0.4779 0.4778 0.4821 8.8524 0.5074 8.8522 0.5109 8.8560 0.5115 0.5064 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 0.7062 -0.3975 -0.4070 -0.4233 -0.7714 0.5437 0.5267 0.4915 0.4924 0.4928 -0.8851 0.5213 -0.8558 0.5221 0.5222 0.5179 -0.8524 0.4926 -0.8522 0.4891 -0.8560 0.4885 0.4936 3.6560 1.0005 0.9961 0.9865 1.8790 0.7199 0.7450 0.7445 0.7429 0.7428 1.7151 0.7527 1.7541 0.7486 0.7501 0.7213 1.7372 0.7426 1.7390 0.7508 1.7312 0.7544 0.7386 3.6560 1.0005 0.9961 0.9865 1.8790 0.7199 0.7450 0.7445 0.7429 0.7428 1.7151 0.7527 1.7541 0.7486 0.7501 0.7213 1.7372 0.7426 1.7390 0.7508 1.7312 0.7544 0.7386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9642 0.9287 0.8156 0.8578 0.1291 0.2517 0.7282 0.4620 0.6103 0.7427 0.7431 0.7431 0.5168 0.5227 0.2352 0.5154 0.7194 0.2326 0.2275 0.7429 0.7387 0.7329 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007679088 -782.100845443908 0.74684 -1.03658 -0.28974 3.54754 -2.18344 1.36409 7.49556 -5.61302 1.88254 2.34279 5.95491 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:-.2193,-.3246,-.8841;.2458,-1.5259,-.3667;-.6902,.4959,.1487;.8598,.3547,-1.5252;-1.2651,-.6255,-1.8606;-2.3585,-1.3341,-1.3555;2.1889,.6328,-.5003;1.6114,-.7982,2.3715;4.0232,3.3144,1.0888;-4.1179,-.6382,1.611;2.8829,.7352,.1917;3.1913,1.729,.2058;-3.191,-1.8557,-.9375;-3.2666,-1.5783,.0636;2.4369,.5005,1.0979;-2.9964,-2.8052,-.9677;3.6335,3.1258,.2261;4.3614,3.228,-.399;1.7674,.1552,2.3761;.8837,.5424,2.3338;-3.303,-1.1345,1.4616;-2.5974,-.4801,1.547;-1.6001,.1617,-2.3074; 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 660.4984847473 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 1.964e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.020 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:-.2193,-.3246,-.8841;.2458,-1.5259,-.3667;-.6902,.4959,.1487;.8598,.3547,-1.5252;-1.2651,-.6255,-1.8606;-2.3585,-1.3341,-1.3555;2.1889,.6328,-.5003;1.6114,-.7982,2.3715;4.0232,3.3144,1.0888;-4.1179,-.6382,1.611;2.8829,.7352,.1917;3.1913,1.729,.2058;-3.191,-1.8557,-.9375;-3.2666,-1.5783,.0636;2.4369,.5005,1.0979;-2.9964,-2.8052,-.9677;3.6335,3.1258,.2261;4.3614,3.228,-.399;1.7674,.1552,2.3761;.8837,.5424,2.3338;-3.303,-1.1345,1.4616;-2.5974,-.4801,1.547;-1.6001,.1617,-2.3074; 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 1629 GEPOL Volume 1063.0105 GEPOL Surface-area 807.7859 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16283363 660.49848475 -1442.66131838 -2386.65355418 943.99223581 -0.14784987 -1559.38277968 777.21994605 2.00635970 46.000034086474 46.000034086474 92.000068172949 -49.260303973131 -4.186790404516 -53.447094377646 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 -681.9906 -681.6053 -681.5699 -532.1075 -532.0335 -531.2398 -531.2275 -531.2252 -530.6656 -192.1539 -35.7117 -34.4766 -34.2982 -32.4823 -32.4569 -31.1931 -31.1163 -30.9936 -30.3885 -17.9044 -17.6745 -17.6438 -17.5438 -17.3368 -16.7309 -16.7077 -16.6774 -16.1152 -15.3297 -15.1449 -14.0108 -13.7973 -13.2369 -13.1082 -12.9691 -12.8041 -12.6613 -12.5107 -12.2007 -12.0173 -11.6102 -11.4549 -11.1811 -11.0499 -10.9279 -10.5217 2.8778 3.3582 3.8178 4.2301 4.7462 5.5020 5.5879 5.9692 6.1391 7.2747 7.8245 8.1698 8.5381 9.4011 9.6029 9.9501 10.3678 12.5650 12.8083 13.0558 14.9170 20.6804 21.5196 21.7207 22.1421 22.8764 23.3416 23.7495 24.1440 24.3944 24.8723 25.1713 25.7778 25.9178 26.2152 26.2240 26.6537 27.6940 27.8898 28.3688 29.0818 29.5248 30.1788 30.6834 30.8621 31.1417 31.2056 31.5761 31.7478 32.0016 32.0201 32.4142 32.9103 33.1209 33.3829 33.9897 34.2395 34.7958 35.2023 35.3501 36.0616 36.3159 36.6407 37.4249 38.3397 38.7801 39.6780 40.6277 42.5703 44.9514 45.7858 46.0152 46.2992 46.3370 46.6293 46.6577 47.2482 47.3286 47.4590 47.5844 47.6518 47.6984 47.8948 48.1626 48.5641 48.8198 48.9022 48.9392 49.4135 49.6547 50.1801 50.4805 51.4023 51.8553 52.0240 53.5615 53.6390 57.0919 62.3732 64.6245 64.6748 64.9406 65.8647 66.3881 67.3475 68.3240 70.2931 71.7929 71.8753 72.1870 72.2550 73.0035 76.2770 77.2515 78.6422 79.6842 82.9493 87.3552 88.7556 88.9842 270.5912 687.3996 688.1005 691.1784 694.2163 697.1969 697.3949 890.2571 890.3653 899.0186 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 0.706129 -0.397317 -0.406814 -0.423585 -0.771098 0.544222 0.527211 0.491457 0.492297 0.492721 -0.885407 0.521296 -0.855945 0.521954 0.522115 0.517997 -0.852523 0.492422 -0.852270 0.488927 -0.855943 0.488393 0.493760 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 4.2939 9.3973 9.4068 9.4236 8.7711 0.4558 0.4728 0.5085 0.5077 0.5073 8.8854 0.4787 8.8559 0.4780 0.4779 0.4820 8.8525 0.5076 8.8523 0.5111 8.8559 0.5116 0.5062 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 0.7061 -0.3973 -0.4068 -0.4236 -0.7711 0.5442 0.5272 0.4915 0.4923 0.4927 -0.8854 0.5213 -0.8559 0.5220 0.5221 0.5180 -0.8525 0.4924 -0.8523 0.4889 -0.8559 0.4884 0.4938 3.6561 1.0007 0.9964 0.9862 1.8794 0.7192 0.7446 0.7446 0.7430 0.7429 1.7149 0.7528 1.7539 0.7489 0.7503 0.7212 1.7368 0.7428 1.7390 0.7512 1.7312 0.7543 0.7384 3.6561 1.0007 0.9964 0.9862 1.8794 0.7192 0.7446 0.7446 0.7430 0.7429 1.7149 0.7528 1.7539 0.7489 0.7503 0.7212 1.7368 0.7428 1.7390 0.7512 1.7312 0.7543 0.7384 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9643 0.9292 0.8137 0.8585 0.1306 0.2517 0.7280 0.4613 0.6084 0.7427 0.7432 0.7432 0.5175 0.5232 0.2345 0.5160 0.7193 0.2323 0.2272 0.7431 0.7387 0.7334 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007686711 -782.100863902210 0.66381 -0.99211 -0.32830 3.56659 -2.20122 1.36537 7.51714 -5.63259 1.88454 2.35022 5.97377 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:-.2193,-.3246,-.8841;.2458,-1.5259,-.3667;-.6902,.4959,.1487;.8598,.3547,-1.5252;-1.2651,-.6255,-1.8606;-2.3585,-1.3341,-1.3555;2.1889,.6328,-.5003;1.6114,-.7982,2.3715;4.0232,3.3144,1.0888;-4.1179,-.6382,1.611;2.8829,.7352,.1917;3.1913,1.729,.2058;-3.191,-1.8557,-.9375;-3.2666,-1.5783,.0636;2.4369,.5005,1.0979;-2.9964,-2.8052,-.9677;3.6335,3.1258,.2261;4.3614,3.228,-.399;1.7674,.1552,2.3761;.8837,.5424,2.3338;-3.303,-1.1345,1.4616;-2.5974,-.4801,1.547;-1.6001,.1617,-2.3074; 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 660.4984847473 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 1.964e-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 0.015 sec Total time needed 0.034 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:-.2193,-.3246,-.8841;.2458,-1.5259,-.3667;-.6902,.4959,.1487;.8598,.3547,-1.5252;-1.2651,-.6255,-1.8606;-2.3585,-1.3341,-1.3555;2.1889,.6328,-.5003;1.6114,-.7982,2.3715;4.0232,3.3144,1.0888;-4.1179,-.6382,1.611;2.8829,.7352,.1917;3.1913,1.729,.2058;-3.191,-1.8557,-.9375;-3.2666,-1.5783,.0636;2.4369,.5005,1.0979;-2.9964,-2.8052,-.9677;3.6335,3.1258,.2261;4.3614,3.228,-.399;1.7674,.1552,2.3761;.8837,.5424,2.3338;-3.303,-1.1345,1.4616;-2.5974,-.4801,1.547;-1.6001,.1617,-2.3074; 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 1629 GEPOL Volume 1063.0105 GEPOL Surface-area 807.7859 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16284948 660.49848475 -1442.66133423 -2386.65404053 943.99270630 -0.14784903 -1559.38375681 777.22090732 2.00635848 46.000034088168 46.000034088168 92.000068176335 -49.260332228460 -4.186791236725 -53.447123465185 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 -681.9893 -681.6061 -681.5698 -532.1097 -532.0315 -531.2452 -531.2313 -531.2253 -530.6645 -192.1528 -35.7115 -34.4764 -34.2984 -32.4834 -32.4563 -31.1936 -31.1185 -30.9942 -30.3884 -17.9043 -17.6740 -17.6446 -17.5444 -17.3367 -16.7326 -16.7073 -16.6786 -16.1151 -15.3296 -15.1448 -14.0111 -13.7982 -13.2375 -13.1084 -12.9691 -12.8046 -12.6624 -12.5101 -12.2007 -12.0172 -11.6102 -11.4551 -11.1814 -11.0518 -10.9288 -10.5216 2.8773 3.3578 3.8175 4.2297 4.7461 5.5021 5.5871 5.9694 6.1383 7.2746 7.8243 8.1693 8.5382 9.4006 9.6029 9.9503 10.3675 12.5653 12.8085 13.0563 14.9173 20.6806 21.5189 21.7202 22.1416 22.8768 23.3409 23.7495 24.1431 24.3942 24.8723 25.1713 25.7770 25.9166 26.2150 26.2242 26.6531 27.6934 27.8894 28.3685 29.0815 29.5245 30.1784 30.6832 30.8613 31.1412 31.2053 31.5759 31.7473 32.0014 32.0197 32.4138 32.9102 33.1208 33.3826 33.9898 34.2394 34.7960 35.2021 35.3498 36.0616 36.3157 36.6405 37.4246 38.3397 38.7799 39.6777 40.6276 42.5707 44.9512 45.7862 46.0149 46.2990 46.3369 46.6289 46.6573 47.2468 47.3286 47.4586 47.5830 47.6519 47.6977 47.8941 48.1617 48.5643 48.8196 48.9019 48.9389 49.4129 49.6548 50.1794 50.4801 51.4021 51.8549 52.0233 53.5614 53.6393 57.0919 62.3737 64.6235 64.6738 64.9405 65.8648 66.3884 67.3477 68.3232 70.2934 71.7934 71.8745 72.1872 72.2535 73.0037 76.2759 77.2521 78.6425 79.6830 82.9496 87.3554 88.7560 88.9845 270.5921 687.3985 688.0970 691.1768 694.2154 697.1966 697.3949 890.2575 890.3654 899.0185 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 0.706180 -0.397325 -0.406825 -0.423593 -0.771079 0.544232 0.527253 0.491449 0.492283 0.492739 -0.885392 0.521260 -0.855961 0.521959 0.522122 0.518017 -0.852533 0.492417 -0.852325 0.488941 -0.856011 0.488417 0.493775 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 4.2938 9.3973 9.4068 9.4236 8.7711 0.4558 0.4727 0.5086 0.5077 0.5073 8.8854 0.4787 8.8560 0.4780 0.4779 0.4820 8.8525 0.5076 8.8523 0.5111 8.8560 0.5116 0.5062 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 0.7062 -0.3973 -0.4068 -0.4236 -0.7711 0.5442 0.5273 0.4914 0.4923 0.4927 -0.8854 0.5213 -0.8560 0.5220 0.5221 0.5180 -0.8525 0.4924 -0.8523 0.4889 -0.8560 0.4884 0.4938 3.6561 1.0007 0.9964 0.9862 1.8794 0.7192 0.7446 0.7446 0.7430 0.7429 1.7150 0.7528 1.7539 0.7489 0.7503 0.7212 1.7368 0.7428 1.7389 0.7512 1.7311 0.7542 0.7384 3.6561 1.0007 0.9964 0.9862 1.8794 0.7192 0.7446 0.7446 0.7430 0.7429 1.7150 0.7528 1.7539 0.7489 0.7503 0.7212 1.7368 0.7428 1.7389 0.7512 1.7311 0.7542 0.7384 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9643 0.9292 0.8136 0.8585 0.1307 0.2517 0.7280 0.4612 0.6083 0.7427 0.7432 0.7431 0.5176 0.5232 0.2345 0.5160 0.7193 0.2323 0.2271 0.7431 0.7387 0.7334 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007686711 -782.100879756016 0.66381 -0.99231 -0.32850 3.56659 -2.20146 1.36513 7.51714 -5.63305 1.88409 2.34974 5.97257