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:.094,-.9214,-.3497;-1.1339,-1.5548,-.1825;-.115,.3812,-.8817;.7249,-.7954,.8905;.9173,-1.6349,-1.3259;-1.3074,1.2915,-.0847;2.0751,-1.0506,-1.7519;3.0085,.6304,.6028;-.9706,1.9909,3.2033;-3.7611,-.5614,-.3211;2.9899,-.5679,-2.0551;2.7774,.052,-2.7689;-2.0401,1.6733,.4537;-1.8005,1.5013,1.4502;3.325,-.0172,-1.2426;-2.8941,1.1271,.2204;-1.4342,1.2228,2.8485;-.7715,.5204,2.8306;3.7312,.7228,-.0306;4.4697,.2492,.3716;-4.0788,.3317,-.1364;-4.6326,.2374,.6485;1.0912,-2.5507,-1.0746; 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 667.4191756307 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 0.006 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:.094,-.9214,-.3497;-1.1339,-1.5548,-.1825;-.115,.3812,-.8817;.7249,-.7954,.8905;.9173,-1.6349,-1.3259;-1.3074,1.2915,-.0847;2.0751,-1.0506,-1.7519;3.0085,.6304,.6028;-.9706,1.9909,3.2033;-3.7611,-.5614,-.3211;2.9899,-.5679,-2.0551;2.7774,.052,-2.7689;-2.0401,1.6733,.4537;-1.8005,1.5013,1.4502;3.325,-.0172,-1.2426;-2.8941,1.1271,.2204;-1.4342,1.2228,2.8485;-.7715,.5204,2.8306;3.7312,.7228,-.0306;4.4697,.2492,.3716;-4.0788,.3317,-.1364;-4.6326,.2374,.6485;1.0912,-2.5507,-1.0746; 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 1637 GEPOL Volume 1064.7393 GEPOL Surface-area 811.3466 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16290674 667.41917563 -1449.58208237 -2399.90405825 950.32197588 -0.14654845 -1559.40083904 777.23793231 2.00633651 45.999992081156 45.999992081156 91.999984162312 -49.262520412749 -4.186973168224 -53.449493580973 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 -682.0309 -681.5949 -681.5660 -532.0565 -532.0273 -531.2195 -531.2145 -531.2109 -530.7056 -192.1720 -35.7401 -34.5199 -34.2769 -32.4852 -32.4261 -31.1890 -31.0954 -30.9907 -30.4352 -17.9406 -17.6631 -17.6408 -17.5894 -17.2402 -16.7196 -16.7024 -16.6987 -16.0693 -15.2849 -15.2206 -13.9711 -13.8224 -13.1384 -13.1017 -12.9695 -12.9065 -12.7298 -12.5739 -12.2056 -12.1466 -11.5994 -11.3939 -11.1012 -11.0172 -10.9516 -10.5153 2.9053 3.2563 3.7854 4.2619 4.7340 5.4889 5.6697 5.7412 5.9970 7.5558 7.9491 8.2851 8.5196 9.3811 9.7055 9.8744 10.3382 12.5571 12.7232 13.3403 14.8939 20.7146 21.5009 21.8512 21.9784 22.7490 23.1196 23.5772 23.9517 24.1893 24.4904 25.6261 25.8713 25.9953 26.0172 26.5779 26.9690 27.4681 27.8791 28.0594 28.5761 29.7153 29.8665 30.4132 30.9458 31.1626 31.4174 31.6651 31.6748 31.9670 32.4432 32.6339 32.8769 33.2972 33.3829 33.6130 34.4355 35.1162 35.3810 35.4985 36.3307 36.4089 36.7476 37.4080 37.7204 38.6345 39.9037 40.9117 42.3718 44.8336 45.8873 46.0127 46.2401 46.3926 46.5485 46.9062 47.2387 47.3204 47.4158 47.6167 47.6488 47.6958 47.9774 48.3139 48.5800 48.6686 48.7297 48.9116 49.2104 49.3682 49.7504 50.1959 51.3614 52.0070 52.4255 52.7642 54.0280 56.7314 62.2539 64.6361 64.6720 64.8947 65.5852 66.4616 67.3439 68.3149 70.5665 71.3838 71.9718 72.2339 72.4546 73.0972 76.3663 77.3379 78.5220 80.2856 82.9338 87.5405 88.8212 88.9538 270.5786 687.4291 688.0105 691.2439 694.1355 697.3013 697.3902 889.8595 891.0073 898.9649 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 0.708266 -0.397510 -0.422887 -0.401880 -0.772189 0.523201 0.542911 0.489770 0.492077 0.489362 -0.857391 0.516106 -0.877907 0.520195 0.520149 0.519467 -0.854717 0.490615 -0.855854 0.491685 -0.853391 0.492087 0.497834 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 4.2917 9.3975 9.4229 9.4019 8.7722 0.4768 0.4571 0.5102 0.5079 0.5106 8.8574 0.4839 8.8779 0.4798 0.4799 0.4805 8.8547 0.5094 8.8559 0.5083 8.8534 0.5079 0.5022 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 0.7083 -0.3975 -0.4229 -0.4019 -0.7722 0.5232 0.5429 0.4898 0.4921 0.4894 -0.8574 0.5161 -0.8779 0.5202 0.5201 0.5195 -0.8547 0.4906 -0.8559 0.4917 -0.8534 0.4921 0.4978 3.6507 1.0027 0.9836 1.0019 1.8766 0.7504 0.7185 0.7507 0.7433 0.7495 1.7514 0.7230 1.7288 0.7526 0.7512 0.7533 1.7332 0.7488 1.7306 0.7436 1.7347 0.7433 0.7333 3.6507 1.0027 0.9836 1.0019 1.8766 0.7504 0.7185 0.7507 0.7433 0.7495 1.7514 0.7230 1.7288 0.7526 0.7512 0.7533 1.7332 0.7488 1.7306 0.7436 1.7347 0.7433 0.7333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9617 0.8100 0.9450 0.8537 0.1293 0.2574 0.7241 0.6165 0.4546 0.7363 0.7436 0.7402 0.7209 0.5227 0.5210 0.5211 0.2312 0.2277 0.2322 0.7376 0.7441 0.7436 0 1 0 2 0 3 0 4 2 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 -0.007771697 -782.101378248035 1.33130 0.03575 1.36705 6.54486 -5.77029 0.77457 2.81724 -1.40118 1.41607 2.11519 5.37639 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:.0977,-.9229,-.3494;-1.1285,-1.5578,-.1801;-.1119,.3807,-.8791;.7318,-.8006,.8897;.9189,-1.6349,-1.3297;-1.3102,1.2902,-.0852;2.0777,-1.0508,-1.7531;3.0101,.6294,.6053;-.9708,1.9927,3.2011;-3.7705,-.5615,-.3166;2.9922,-.566,-2.0545;2.7807,.0507,-2.7714;-2.0427,1.6728,.4517;-1.8021,1.501,1.4484;3.32,-.0096,-1.2428;-2.8976,1.128,.2187;-1.4349,1.2246,2.8461;-.7719,.5231,2.8293;3.7336,.7206,-.0274;4.4707,.2445,.3742;-4.0839,.3329,-.1331;-4.6365,.2417,.6525;1.0925,-2.551,-1.0801; 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 667.1836696024 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 1.981e-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:.0977,-.9229,-.3494;-1.1285,-1.5578,-.1801;-.1119,.3807,-.8791;.7318,-.8006,.8897;.9189,-1.6349,-1.3297;-1.3102,1.2902,-.0852;2.0777,-1.0508,-1.7531;3.0101,.6294,.6053;-.9708,1.9927,3.2011;-3.7705,-.5615,-.3166;2.9922,-.566,-2.0545;2.7807,.0507,-2.7714;-2.0427,1.6728,.4517;-1.8021,1.501,1.4484;3.32,-.0096,-1.2428;-2.8976,1.128,.2187;-1.4349,1.2246,2.8461;-.7719,.5231,2.8293;3.7336,.7206,-.0274;4.4707,.2445,.3742;-4.0839,.3329,-.1331;-4.6365,.2417,.6525;1.0925,-2.551,-1.0801; 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 1635 GEPOL Volume 1064.8278 GEPOL Surface-area 811.9148 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16289796 667.18366960 -1449.34656756 -2399.43893971 950.09237214 -0.14658941 -1559.40308172 777.24018376 2.00633358 45.999993988864 45.999993988864 91.999987977729 -49.262554122366 -4.186943540404 -53.449497662770 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 -682.0286 -681.5924 -681.5675 -532.0534 -532.0260 -531.2315 -531.2295 -531.2146 -530.6996 -192.1715 -35.7370 -34.5204 -34.2760 -32.4872 -32.4254 -31.1988 -31.0959 -30.9997 -30.4308 -17.9370 -17.6615 -17.6445 -17.5850 -17.2396 -16.7205 -16.7066 -16.7042 -16.0664 -15.2821 -15.2197 -13.9724 -13.8253 -13.1370 -13.1030 -12.9720 -12.9092 -12.7327 -12.5752 -12.2055 -12.1474 -11.5987 -11.3909 -11.1060 -11.0180 -10.9573 -10.5128 2.9046 3.2560 3.7856 4.2620 4.7351 5.4858 5.6695 5.7432 5.9961 7.5594 7.9469 8.2793 8.5161 9.3844 9.7044 9.8779 10.3300 12.5478 12.7189 13.3449 14.8942 20.7117 21.4914 21.8612 21.9856 22.7438 23.1214 23.5744 23.9508 24.1855 24.4985 25.6231 25.8771 26.0004 26.0181 26.5732 26.9695 27.4720 27.8850 28.0493 28.5709 29.7248 29.8649 30.4181 30.9481 31.1625 31.4157 31.6563 31.6687 31.9645 32.4533 32.6270 32.8836 33.3030 33.3741 33.6106 34.4295 35.1078 35.3919 35.5042 36.3271 36.3750 36.7198 37.3835 37.7171 38.6170 39.8977 40.9083 42.3759 44.8348 45.8761 46.0115 46.2371 46.3950 46.5459 46.8969 47.2355 47.3145 47.4028 47.6159 47.6510 47.6893 47.9739 48.3111 48.5933 48.6566 48.7239 48.9046 49.2005 49.3722 49.7464 50.1990 51.3516 52.0064 52.4318 52.7582 54.0379 56.7210 62.2219 64.6333 64.6797 64.8990 65.5942 66.4863 67.3525 68.3450 70.5538 71.3822 71.9724 72.2314 72.4563 73.0837 76.3394 77.3287 78.5347 80.2683 82.9214 87.5513 88.8124 88.9478 270.5663 687.4198 688.0009 691.2282 694.1465 697.3013 697.3965 889.8490 891.0180 898.9618 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 0.708506 -0.397228 -0.423014 -0.402027 -0.772480 0.523099 0.542787 0.489759 0.492153 0.489474 -0.857387 0.516052 -0.877890 0.520244 0.520222 0.519542 -0.854687 0.490690 -0.855903 0.491712 -0.853416 0.492073 0.497719 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 4.2915 9.3972 9.4230 9.4020 8.7725 0.4769 0.4572 0.5102 0.5078 0.5105 8.8574 0.4839 8.8779 0.4798 0.4798 0.4805 8.8547 0.5093 8.8559 0.5083 8.8534 0.5079 0.5023 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 0.7085 -0.3972 -0.4230 -0.4020 -0.7725 0.5231 0.5428 0.4898 0.4922 0.4895 -0.8574 0.5161 -0.8779 0.5202 0.5202 0.5195 -0.8547 0.4907 -0.8559 0.4917 -0.8534 0.4921 0.4977 3.6505 1.0030 0.9835 1.0017 1.8763 0.7505 0.7187 0.7507 0.7432 0.7492 1.7515 0.7231 1.7288 0.7524 0.7511 0.7533 1.7333 0.7487 1.7304 0.7436 1.7346 0.7433 0.7334 3.6505 1.0030 0.9835 1.0017 1.8763 0.7505 0.7187 0.7507 0.7432 0.7492 1.7515 0.7231 1.7288 0.7524 0.7511 0.7533 1.7333 0.7487 1.7304 0.7436 1.7346 0.7433 0.7334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9623 0.8101 0.9448 0.8530 0.1291 0.2576 0.7242 0.6169 0.4546 0.7362 0.7435 0.7403 0.7209 0.5227 0.5208 0.5212 0.2313 0.2276 0.2321 0.7376 0.7441 0.7436 0 1 0 2 0 3 0 4 2 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 -0.007765563 -782.101435220813 1.28414 0.05809 1.34223 6.56840 -5.78273 0.78566 2.80691 -1.39479 1.41212 2.10070 5.33956 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:.1031,-.9256,-.3492;-1.1209,-1.5623,-.1777;-.1077,.379,-.8769;.7401,-.8058,.889;.9223,-1.6355,-1.3342;-1.3155,1.2883,-.0867;2.0797,-1.0491,-1.7572;3.0096,.6249,.6059;-.9704,1.9953,3.1974;-3.7848,-.5595,-.3107;2.9948,-.5646,-2.0581;2.783,.0612,-2.7669;-2.0474,1.6717,.4489;-1.8036,1.5022,1.4458;3.329,-.0192,-1.2414;-2.9033,1.1271,.2193;-1.4358,1.2277,2.8423;-.7726,.5267,2.8267;3.7336,.7166,-.0261;4.4731,.2473,.379;-4.0936,.3361,-.1275;-4.6448,.2471,.659;1.0965,-2.5518,-1.0863; 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 666.8265631924 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.979e-02 Time for diagonalization 0.006 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:.1031,-.9256,-.3492;-1.1209,-1.5623,-.1777;-.1077,.379,-.8769;.7401,-.8058,.889;.9223,-1.6355,-1.3342;-1.3155,1.2883,-.0867;2.0797,-1.0491,-1.7572;3.0096,.6249,.6059;-.9704,1.9953,3.1974;-3.7848,-.5595,-.3107;2.9948,-.5646,-2.0581;2.783,.0612,-2.7669;-2.0474,1.6717,.4489;-1.8036,1.5022,1.4458;3.329,-.0192,-1.2414;-2.9033,1.1271,.2193;-1.4358,1.2277,2.8423;-.7726,.5267,2.8267;3.7336,.7166,-.0261;4.4731,.2473,.379;-4.0936,.3361,-.1275;-4.6448,.2471,.659;1.0965,-2.5518,-1.0863; 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 1634 GEPOL Volume 1064.9252 GEPOL Surface-area 812.6859 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16277569 666.82656319 -1448.98933888 -2398.73821203 949.74887315 -0.14666017 -1559.40313893 777.24036324 2.00633319 45.999994205341 45.999994205341 91.999988410682 -49.262758356949 -4.186910397213 -53.449668754162 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 -682.0246 -681.5932 -681.5685 -532.0558 -532.0270 -531.2266 -531.2199 -531.2083 -530.7015 -192.1727 -35.7336 -34.5195 -34.2764 -32.4905 -32.4225 -31.2014 -31.0929 -31.0023 -30.4272 -17.9313 -17.6614 -17.6496 -17.5816 -17.2409 -16.7152 -16.7059 -16.7024 -16.0643 -15.2794 -15.2183 -13.9742 -13.8284 -13.1362 -13.1013 -12.9719 -12.9094 -12.7271 -12.5755 -12.2042 -12.1474 -11.5979 -11.3900 -11.1066 -11.0159 -10.9577 -10.5121 2.9040 3.2563 3.7876 4.2636 4.7365 5.4801 5.6679 5.7476 5.9973 7.5636 7.9446 8.2768 8.5137 9.3765 9.6973 9.8779 10.3349 12.5347 12.7146 13.3548 14.8958 20.7084 21.5060 21.8464 21.9804 22.7429 23.1314 23.5742 23.9600 24.1789 24.5021 25.6188 25.8869 26.0091 26.0199 26.5797 26.9757 27.4823 27.8927 28.0532 28.5639 29.7270 29.8585 30.4215 30.9550 31.1682 31.4155 31.6649 31.6671 31.9736 32.4621 32.6191 32.8732 33.3015 33.3632 33.6072 34.4200 35.0989 35.3798 35.5085 36.3228 36.3489 36.6895 37.3617 37.7138 38.6119 39.8916 40.9005 42.3809 44.8319 45.8731 46.0129 46.2358 46.3927 46.5377 46.8859 47.2391 47.3094 47.3904 47.6170 47.6471 47.6893 47.9804 48.3121 48.6081 48.6547 48.7283 48.9046 49.2088 49.3807 49.7389 50.1938 51.3483 52.0074 52.4369 52.7575 54.0377 56.6992 62.1819 64.6506 64.6938 64.9115 65.5946 66.5083 67.3627 68.3124 70.5420 71.3598 71.9714 72.2355 72.4585 73.0589 76.3627 77.2955 78.5526 80.2611 82.9035 87.5589 88.8045 88.9510 270.5477 687.4199 688.0075 691.2377 694.1314 697.3023 697.3937 889.8363 891.0313 898.9591 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 0.708871 -0.396520 -0.423157 -0.402324 -0.773207 0.522840 0.542771 0.489672 0.492210 0.489545 -0.857477 0.516052 -0.877796 0.520317 0.520133 0.519709 -0.854468 0.490812 -0.855999 0.491688 -0.853206 0.492013 0.497522 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 4.2911 9.3965 9.4232 9.4023 8.7732 0.4772 0.4572 0.5103 0.5078 0.5105 8.8575 0.4839 8.8778 0.4797 0.4799 0.4803 8.8545 0.5092 8.8560 0.5083 8.8532 0.5080 0.5025 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 0.7089 -0.3965 -0.4232 -0.4023 -0.7732 0.5228 0.5428 0.4897 0.4922 0.4895 -0.8575 0.5161 -0.8778 0.5203 0.5201 0.5197 -0.8545 0.4908 -0.8560 0.4917 -0.8532 0.4920 0.4975 3.6502 1.0039 0.9834 1.0014 1.8754 0.7508 0.7187 0.7509 0.7432 0.7489 1.7513 0.7231 1.7288 0.7522 0.7512 0.7531 1.7336 0.7484 1.7302 0.7436 1.7349 0.7433 0.7336 3.6502 1.0039 0.9834 1.0014 1.8754 0.7508 0.7187 0.7509 0.7432 0.7489 1.7513 0.7231 1.7288 0.7522 0.7512 0.7531 1.7336 0.7484 1.7302 0.7436 1.7349 0.7433 0.7336 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9638 0.8108 0.9445 0.8514 0.1284 0.2581 0.7245 0.6178 0.4542 0.7361 0.7435 0.7407 0.7209 0.5229 0.5204 0.5210 0.2315 0.2275 0.2321 0.7377 0.7441 0.7437 0 1 0 2 0 3 0 4 2 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 -0.007756637 -782.101402046954 1.23253 0.09092 1.32345 6.60242 -5.79941 0.80301 2.80843 -1.37996 1.42847 2.10639 5.35402 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:.1081,-.9279,-.3497;-1.1153,-1.565,-.1771;-.1041,.377,-.8751;.7468,-.8083,.8876;.9268,-1.6358,-1.3372;-1.3203,1.2856,-.0879;2.083,-1.0477,-1.7591;3.0109,.6206,.6086;-.9698,1.9988,3.1919;-3.796,-.5575,-.3055;2.9983,-.562,-2.0584;2.7868,.0643,-2.767;-2.052,1.6699,.4479;-1.8079,1.5011,1.445;3.3312,-.0172,-1.2409;-2.909,1.1264,.2198;-1.4354,1.2303,2.8398;-.7718,.529,2.8244;3.735,.7145,-.023;4.4737,.242,.3796;-4.1028,.3394,-.1232;-4.6531,.253,.6649;1.1014,-2.5526,-1.0908; 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 666.5430286919 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.979e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.027 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:.1081,-.9279,-.3497;-1.1153,-1.565,-.1771;-.1041,.377,-.8751;.7468,-.8083,.8876;.9268,-1.6358,-1.3372;-1.3203,1.2856,-.0879;2.083,-1.0477,-1.7591;3.0109,.6206,.6086;-.9698,1.9988,3.1919;-3.796,-.5575,-.3055;2.9983,-.562,-2.0584;2.7868,.0643,-2.767;-2.052,1.6699,.4479;-1.8079,1.5011,1.445;3.3312,-.0172,-1.2409;-2.909,1.1264,.2198;-1.4354,1.2303,2.8398;-.7718,.529,2.8244;3.735,.7145,-.023;4.4737,.242,.3796;-4.1028,.3394,-.1232;-4.6531,.253,.6649;1.1014,-2.5526,-1.0908; 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 1633 GEPOL Volume 1065.0048 GEPOL Surface-area 813.2521 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16266022 666.54302869 -1448.70568891 -2398.18230793 949.47661903 -0.14675326 -1559.40014908 777.23748887 2.00633677 45.999995546975 45.999995546975 91.999991093950 -49.262594944657 -4.186877616240 -53.449472560897 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 -682.0161 -681.5925 -681.5675 -532.0506 -532.0220 -531.2300 -531.2122 -531.2105 -530.7013 -192.1702 -35.7319 -34.5147 -34.2765 -32.4865 -32.4202 -31.1966 -31.0937 -30.9967 -30.4248 -17.9253 -17.6597 -17.6470 -17.5805 -17.2401 -16.7158 -16.7061 -16.6944 -16.0630 -15.2784 -15.2156 -13.9708 -13.8254 -13.1351 -13.0968 -12.9700 -12.9077 -12.7271 -12.5739 -12.1998 -12.1448 -11.5956 -11.3898 -11.1058 -11.0157 -10.9544 -10.5118 2.9024 3.2556 3.7854 4.2632 4.7355 5.4754 5.6622 5.7457 5.9964 7.5588 7.9398 8.2787 8.5127 9.3781 9.6994 9.8813 10.3374 12.5321 12.7151 13.3598 14.9025 20.7125 21.5029 21.8553 21.9883 22.7456 23.1381 23.5746 23.9553 24.1721 24.5076 25.6183 25.8811 26.0063 26.0192 26.5762 26.9753 27.4806 27.8927 28.0512 28.5542 29.7288 29.8543 30.4230 30.9567 31.1700 31.4158 31.6594 31.6684 31.9716 32.4616 32.6154 32.8760 33.3000 33.3575 33.6047 34.4117 35.0867 35.3878 35.5134 36.3205 36.3250 36.6742 37.3491 37.7108 38.6165 39.8820 40.8978 42.3879 44.8253 45.8883 46.0253 46.2401 46.3948 46.5394 46.8830 47.2402 47.3132 47.3941 47.6173 47.6467 47.6925 47.9820 48.3125 48.6124 48.6539 48.7273 48.9175 49.2073 49.3899 49.7412 50.1970 51.3434 52.0064 52.4318 52.7630 54.0384 56.7003 62.1782 64.6477 64.6834 64.9023 65.5925 66.5144 67.3686 68.3221 70.5439 71.3202 71.9566 72.2324 72.4407 73.0453 76.3611 77.2698 78.5625 80.2700 82.9056 87.5564 88.8176 88.9615 270.5478 687.4147 688.0097 691.2406 694.1314 697.3052 697.3988 889.8450 891.0362 898.9605 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 0.708713 -0.396401 -0.423092 -0.402321 -0.773344 0.522827 0.542751 0.489629 0.492219 0.489662 -0.857519 0.516004 -0.877800 0.520293 0.520073 0.519674 -0.854417 0.490980 -0.856021 0.491696 -0.853135 0.492011 0.497518 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 4.2913 9.3964 9.4231 9.4023 8.7733 0.4772 0.4572 0.5104 0.5078 0.5103 8.8575 0.4840 8.8778 0.4797 0.4799 0.4803 8.8544 0.5090 8.8560 0.5083 8.8531 0.5080 0.5025 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 0.7087 -0.3964 -0.4231 -0.4023 -0.7733 0.5228 0.5428 0.4896 0.4922 0.4897 -0.8575 0.5160 -0.8778 0.5203 0.5201 0.5197 -0.8544 0.4910 -0.8560 0.4917 -0.8531 0.4920 0.4975 3.6504 1.0040 0.9833 1.0014 1.8752 0.7508 0.7187 0.7510 0.7432 0.7487 1.7512 0.7231 1.7287 0.7522 0.7513 0.7532 1.7338 0.7482 1.7302 0.7436 1.7350 0.7433 0.7336 3.6504 1.0040 0.9833 1.0014 1.8752 0.7508 0.7187 0.7510 0.7432 0.7487 1.7512 0.7231 1.7287 0.7522 0.7513 0.7532 1.7338 0.7482 1.7302 0.7436 1.7350 0.7433 0.7336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9642 0.8113 0.9444 0.8510 0.1279 0.2583 0.7245 0.6183 0.4540 0.7361 0.7435 0.7408 0.7210 0.5230 0.5202 0.5209 0.2317 0.2275 0.2322 0.7376 0.7441 0.7436 0 1 0 2 0 3 0 4 2 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 -0.007749789 -782.101330795895 1.18510 0.11929 1.30439 6.62029 -5.81594 0.80435 2.80619 -1.37994 1.42624 2.09346 5.32116 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:.1161,-.9293,-.3517;-1.1061,-1.5681,-.1776;-.098,.3757,-.8744;.758,-.8118,.8841;.9335,-1.636,-1.3414;-1.329,1.281,-.0926;2.0894,-1.0482,-1.7617;3.013,.6151,.6115;-.9725,2.0023,3.1882;-3.8158,-.5548,-.2965;3.0039,-.5592,-2.0599;2.791,.0687,-2.7667;-2.0584,1.6668,.445;-1.8097,1.503,1.4422;3.3349,-.0159,-1.2409;-2.9176,1.1238,.2234;-1.4356,1.2329,2.8347;-.7707,.5325,2.8193;3.7381,.7092,-.019;4.4765,.2372,.385;-4.1176,.3442,-.1144;-4.6674,.2621,.6747;1.1084,-2.5534,-1.0968; 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 666.1222304656 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 1.981e-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 0.011 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:.1161,-.9293,-.3517;-1.1061,-1.5681,-.1776;-.098,.3757,-.8744;.758,-.8118,.8841;.9335,-1.636,-1.3414;-1.329,1.281,-.0926;2.0894,-1.0482,-1.7617;3.013,.6151,.6115;-.9725,2.0023,3.1882;-3.8158,-.5548,-.2965;3.0039,-.5592,-2.0599;2.791,.0687,-2.7667;-2.0584,1.6668,.445;-1.8097,1.503,1.4422;3.3349,-.0159,-1.2409;-2.9176,1.1238,.2234;-1.4356,1.2329,2.8347;-.7707,.5325,2.8193;3.7381,.7092,-.019;4.4765,.2372,.385;-4.1176,.3442,-.1144;-4.6674,.2621,.6747;1.1084,-2.5534,-1.0968; 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 1637 GEPOL Volume 1064.9904 GEPOL Surface-area 813.9811 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16260514 666.12223047 -1448.28483561 -2397.36492359 949.08008798 -0.14676445 -1559.39961674 777.23701160 2.00633731 45.999997476864 45.999997476864 91.999994953728 -49.262382615346 -4.186844515438 -53.449227130784 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 -682.0116 -681.5896 -681.5603 -532.0547 -532.0196 -531.2337 -531.2236 -531.2073 -530.7037 -192.1657 -35.7284 -34.5104 -34.2741 -32.4856 -32.4169 -31.1983 -31.0909 -30.9976 -30.4241 -17.9207 -17.6574 -17.6490 -17.5792 -17.2431 -16.7218 -16.7045 -16.6965 -16.0605 -15.2764 -15.2135 -13.9690 -13.8236 -13.1319 -13.0927 -12.9686 -12.9047 -12.7246 -12.5729 -12.1977 -12.1416 -11.5923 -11.3861 -11.1095 -11.0134 -10.9583 -10.5110 2.9005 3.2550 3.7824 4.2623 4.7353 5.4656 5.6554 5.7450 5.9960 7.5561 7.9327 8.2790 8.5111 9.3851 9.7001 9.8804 10.3349 12.5341 12.7163 13.3638 14.9098 20.7189 21.4936 21.8588 21.9946 22.7515 23.1523 23.5749 23.9560 24.1640 24.5122 25.6147 25.8744 26.0007 26.0193 26.5780 26.9736 27.4785 27.8901 28.0436 28.5422 29.7346 29.8489 30.4268 30.9588 31.1795 31.4097 31.6523 31.6695 31.9775 32.4657 32.6110 32.8771 33.2975 33.3490 33.5980 34.3935 35.0620 35.3829 35.5145 36.2587 36.3223 36.6502 37.3314 37.7056 38.6154 39.8734 40.8954 42.3915 44.8331 45.8936 46.0341 46.2392 46.3902 46.5427 46.8819 47.2432 47.3138 47.3885 47.6177 47.6460 47.6891 47.9853 48.3173 48.6160 48.6549 48.7327 48.9200 49.2052 49.4081 49.7429 50.2019 51.3388 52.0100 52.4335 52.7629 54.0424 56.6991 62.1669 64.6520 64.6805 64.9066 65.6145 66.5090 67.3756 68.3249 70.5404 71.2694 71.9432 72.2284 72.4282 73.0415 76.3663 77.2187 78.5772 80.2777 82.9134 87.5693 88.8197 88.9627 270.5499 687.3987 688.0103 691.2359 694.1312 697.2987 697.3981 889.8490 891.0419 898.9647 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 0.708446 -0.396455 -0.422844 -0.402343 -0.773505 0.522778 0.542685 0.489523 0.492282 0.489878 -0.857605 0.515947 -0.877877 0.520376 0.520051 0.519762 -0.854362 0.491200 -0.856082 0.491699 -0.853135 0.492055 0.497526 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 4.2916 9.3965 9.4228 9.4023 8.7735 0.4772 0.4573 0.5105 0.5077 0.5101 8.8576 0.4841 8.8779 0.4796 0.4799 0.4802 8.8544 0.5088 8.8561 0.5083 8.8531 0.5079 0.5025 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 0.7084 -0.3965 -0.4228 -0.4023 -0.7735 0.5228 0.5427 0.4895 0.4923 0.4899 -0.8576 0.5159 -0.8779 0.5204 0.5201 0.5198 -0.8544 0.4912 -0.8561 0.4917 -0.8531 0.4921 0.4975 3.6509 1.0039 0.9836 1.0013 1.8750 0.7508 0.7186 0.7513 0.7431 0.7482 1.7511 0.7232 1.7284 0.7520 0.7513 0.7530 1.7339 0.7480 1.7300 0.7436 1.7350 0.7433 0.7336 3.6509 1.0039 0.9836 1.0013 1.8750 0.7508 0.7186 0.7513 0.7431 0.7482 1.7511 0.7232 1.7284 0.7520 0.7513 0.7530 1.7339 0.7480 1.7300 0.7436 1.7350 0.7433 0.7336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9645 0.8125 0.9443 0.8504 0.1271 0.2586 0.7245 0.6190 0.4536 0.7360 0.7434 0.7409 0.7210 0.5231 0.5197 0.5207 0.2320 0.2273 0.2323 0.7375 0.7441 0.7436 0 1 0 2 0 3 0 4 2 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 -0.007738861 -782.101349361821 1.10435 0.16417 1.26852 6.64224 -5.82639 0.81585 2.82099 -1.38457 1.43642 2.08280 5.29407 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:.1161,-.9293,-.3517;-1.1061,-1.5681,-.1776;-.098,.3757,-.8744;.758,-.8118,.8841;.9335,-1.636,-1.3414;-1.329,1.281,-.0926;2.0894,-1.0482,-1.7617;3.013,.6151,.6115;-.9725,2.0023,3.1882;-3.8158,-.5548,-.2965;3.0039,-.5592,-2.0599;2.791,.0687,-2.7667;-2.0584,1.6668,.445;-1.8097,1.503,1.4422;3.3349,-.0159,-1.2409;-2.9176,1.1238,.2234;-1.4356,1.2329,2.8347;-.7707,.5325,2.8193;3.7381,.7092,-.019;4.4765,.2372,.385;-4.1176,.3442,-.1144;-4.6674,.2621,.6747;1.1084,-2.5534,-1.0968; 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 666.1222304656 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 1.981e-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 0.012 sec Total time needed 0.018 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:.1161,-.9293,-.3517;-1.1061,-1.5681,-.1776;-.098,.3757,-.8744;.758,-.8118,.8841;.9335,-1.636,-1.3414;-1.329,1.281,-.0926;2.0894,-1.0482,-1.7617;3.013,.6151,.6115;-.9725,2.0023,3.1882;-3.8158,-.5548,-.2965;3.0039,-.5592,-2.0599;2.791,.0687,-2.7667;-2.0584,1.6668,.445;-1.8097,1.503,1.4422;3.3349,-.0159,-1.2409;-2.9176,1.1238,.2234;-1.4356,1.2329,2.8347;-.7707,.5325,2.8193;3.7381,.7092,-.019;4.4765,.2372,.385;-4.1176,.3442,-.1144;-4.6674,.2621,.6747;1.1084,-2.5534,-1.0968; 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 1637 GEPOL Volume 1064.9904 GEPOL Surface-area 813.9811 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16264822 666.12223047 -1448.28487869 -2397.36516935 949.08029066 -0.14677939 -1559.39955604 777.23690782 2.00633750 45.999997491338 45.999997491338 91.999994982677 -49.262326745229 -4.186845279729 -53.449172024958 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 -682.0129 -681.5887 -681.5666 -532.0579 -532.0205 -531.2314 -531.2219 -531.2060 -530.7019 -192.1652 -35.7289 -34.5111 -34.2747 -32.4872 -32.4169 -31.1985 -31.0904 -30.9979 -30.4236 -17.9212 -17.6574 -17.6503 -17.5791 -17.2436 -16.7219 -16.7040 -16.6967 -16.0606 -15.2768 -15.2142 -13.9688 -13.8235 -13.1317 -13.0930 -12.9690 -12.9051 -12.7243 -12.5733 -12.1982 -12.1425 -11.5931 -11.3859 -11.1097 -11.0131 -10.9583 -10.5105 2.9002 3.2549 3.7823 4.2622 4.7351 5.4652 5.6552 5.7450 5.9962 7.5559 7.9326 8.2793 8.5106 9.3852 9.6997 9.8799 10.3353 12.5342 12.7167 13.3637 14.9098 20.7185 21.4940 21.8587 21.9942 22.7508 23.1521 23.5749 23.9562 24.1637 24.5120 25.6147 25.8741 26.0005 26.0195 26.5783 26.9733 27.4783 27.8899 28.0437 28.5421 29.7347 29.8492 30.4268 30.9588 31.1796 31.4094 31.6522 31.6695 31.9777 32.4658 32.6108 32.8768 33.2972 33.3487 33.5975 34.3930 35.0617 35.3830 35.5140 36.2582 36.3219 36.6498 37.3310 37.7053 38.6153 39.8735 40.8956 42.3906 44.8330 45.8930 46.0333 46.2390 46.3898 46.5426 46.8817 47.2435 47.3139 47.3883 47.6180 47.6463 47.6890 47.9855 48.3173 48.6164 48.6550 48.7332 48.9196 49.2055 49.4077 49.7425 50.2022 51.3390 52.0106 52.4330 52.7627 54.0417 56.6991 62.1671 64.6525 64.6803 64.9065 65.6147 66.5092 67.3758 68.3250 70.5406 71.2686 71.9431 72.2287 72.4281 73.0420 76.3666 77.2176 78.5764 80.2784 82.9137 87.5693 88.8193 88.9629 270.5503 687.3994 688.0111 691.2375 694.1324 697.2972 697.3978 889.8482 891.0388 898.9631 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 0.708371 -0.396476 -0.422713 -0.402368 -0.773554 0.522657 0.542676 0.489498 0.492341 0.489872 -0.857634 0.515910 -0.877846 0.520465 0.520106 0.519789 -0.854389 0.491239 -0.856135 0.491676 -0.853081 0.492093 0.497500 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 4.2916 9.3965 9.4227 9.4024 8.7736 0.4773 0.4573 0.5105 0.5077 0.5101 8.8576 0.4841 8.8778 0.4795 0.4799 0.4802 8.8544 0.5088 8.8561 0.5083 8.8531 0.5079 0.5025 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 0.7084 -0.3965 -0.4227 -0.4024 -0.7736 0.5227 0.5427 0.4895 0.4923 0.4899 -0.8576 0.5159 -0.8778 0.5205 0.5201 0.5198 -0.8544 0.4912 -0.8561 0.4917 -0.8531 0.4921 0.4975 3.6510 1.0038 0.9838 1.0013 1.8750 0.7510 0.7186 0.7513 0.7431 0.7482 1.7510 0.7232 1.7283 0.7519 0.7512 0.7530 1.7339 0.7479 1.7299 0.7436 1.7351 0.7432 0.7336 3.6510 1.0038 0.9838 1.0013 1.8750 0.7510 0.7186 0.7513 0.7431 0.7482 1.7510 0.7232 1.7283 0.7519 0.7512 0.7530 1.7339 0.7479 1.7299 0.7436 1.7351 0.7432 0.7336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9646 0.8129 0.9442 0.8502 0.1269 0.2588 0.7245 0.6192 0.4535 0.7359 0.7433 0.7410 0.7211 0.5232 0.5195 0.5206 0.2321 0.2272 0.2324 0.7375 0.7441 0.7435 0 1 0 2 0 3 0 4 2 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 -0.007738861 -782.101392443417 1.10435 0.16249 1.26684 6.64224 -5.82578 0.81646 2.82099 -1.38320 1.43779 2.08296 5.29447