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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0355,-.9687,-.5373;.1985,-2.3255,-.2662;.2087,-.2186,.62;1.0749,-.6023,-1.4728;-1.2656,-.6704,-1.0924;-2.1213,.5083,-.7683;3.7214,-1.9517,-.8206;2.5421,-.4301,1.9546;-1.5397,3.2971,1.375;-5.2871,.7611,.9377;3.5104,-1.0141,-.6792;2.5886,-.8631,-1.0298;-2.7177,1.3059,-.5141;-2.1202,2.0257,-.0989;3.5023,-.8145,.4029;-3.3909,.9898,.1872;-1.1954,3.0813,.4996;-.3605,2.6293,.6738;3.4687,-.5624,1.7089;3.8996,.2855,1.8827;-4.4012,.51,1.2271;-4.4027,-.4554,1.2143;-1.4481,-1.0892,-1.9405; 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 650.1511814772 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.082e-02 Time for diagonalization 0.013 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 0.027 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0355,-.9687,-.5373;.1985,-2.3255,-.2662;.2087,-.2186,.62;1.0749,-.6023,-1.4728;-1.2656,-.6704,-1.0924;-2.1213,.5083,-.7683;3.7214,-1.9517,-.8206;2.5421,-.4301,1.9546;-1.5397,3.2971,1.375;-5.2871,.7611,.9377;3.5104,-1.0141,-.6792;2.5886,-.8631,-1.0298;-2.7177,1.3059,-.5141;-2.1202,2.0257,-.0989;3.5023,-.8145,.4029;-3.3909,.9898,.1872;-1.1954,3.0813,.4996;-.3605,2.6293,.6738;3.4687,-.5624,1.7089;3.8996,.2855,1.8827;-4.4012,.51,1.2271;-4.4027,-.4554,1.2143;-1.4481,-1.0892,-1.9405; 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 1648 GEPOL Volume 1062.2471 GEPOL Surface-area 816.9885 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.15929388 650.15118148 -1432.31047536 -2366.37960297 934.06912762 -0.15284364 -1559.39095877 777.23166489 2.00633997 45.999988996467 45.999988996467 91.999977992934 -49.263862380232 -4.186707669123 -53.450570049355 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 -681.9741 -681.5864 -681.4350 -532.4682 -531.7120 -531.6604 -531.0707 -531.0548 -530.3537 -192.0434 -35.6519 -34.4369 -34.2287 -32.7933 -32.1543 -31.5651 -31.0146 -30.8455 -30.1074 -18.1061 -17.9072 -17.4938 -17.4402 -17.2538 -17.1308 -16.5620 -16.5554 -16.0471 -15.2561 -15.0865 -14.0546 -13.7665 -13.1835 -12.9994 -12.9434 -12.8028 -12.7273 -12.4333 -12.1348 -11.9824 -11.5463 -11.4888 -11.2246 -10.9516 -10.7921 -10.2663 2.9282 3.2673 3.8520 4.2237 4.5171 5.4670 5.8709 5.9940 6.4622 6.7914 7.2922 8.0146 8.9250 9.2531 9.7311 9.8768 10.3324 12.0464 12.9886 13.6388 14.9452 21.0065 21.1130 21.5890 22.3355 22.8051 23.2369 23.5363 23.5756 24.2379 24.6751 25.5075 25.5607 25.8000 26.1208 26.2794 26.6964 27.4890 27.7791 28.2820 28.5360 29.8005 30.3218 30.6258 30.6779 31.0149 31.4609 31.5331 31.8095 32.0507 32.2411 32.5601 32.6714 32.9232 33.6315 33.8759 34.0658 34.5596 35.0831 35.6535 35.9588 36.4426 36.6905 37.0775 37.7831 38.6103 39.4717 41.6454 42.4294 44.7804 45.6208 45.8486 46.2974 46.5239 46.6349 46.9572 47.0800 47.1022 47.3022 47.4267 47.6941 47.8205 47.8863 48.0880 48.3411 48.7184 48.9631 48.9984 49.1710 49.6947 50.0542 50.4485 51.4667 52.1569 52.2954 52.6659 53.4329 56.3895 62.7518 64.4774 64.6771 64.9465 65.3933 65.8191 66.9106 67.8188 70.8732 71.6569 72.0308 72.2390 73.0189 74.2727 75.7320 77.9046 79.4315 79.4457 83.0499 86.7298 88.8490 88.9580 270.7561 687.4477 688.2546 690.7973 694.1303 696.1878 697.9310 889.7236 890.6860 898.4162 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 0.702888 -0.401281 -0.401991 -0.436708 -0.763470 0.531695 0.526733 0.503571 0.487197 0.487397 -0.839481 0.533324 -0.901186 0.512108 0.537648 0.510787 -0.856533 0.485341 -0.842402 0.506182 -0.856885 0.487174 0.487892 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 4.2971 9.4013 9.4020 9.4367 8.7635 0.4683 0.4733 0.4964 0.5128 0.5126 8.8395 0.4667 8.9012 0.4879 0.4624 0.4892 8.8565 0.5147 8.8424 0.4938 8.8569 0.5128 0.5121 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 0.7029 -0.4013 -0.4020 -0.4367 -0.7635 0.5317 0.5267 0.5036 0.4872 0.4874 -0.8395 0.5333 -0.9012 0.5121 0.5376 0.5108 -0.8565 0.4853 -0.8424 0.5062 -0.8569 0.4872 0.4879 3.6516 0.9983 0.9931 0.9696 1.8810 0.7401 0.7123 0.7381 0.7477 0.7474 1.7846 0.7397 1.6918 0.7640 0.7214 0.7661 1.7252 0.7523 1.7618 0.7304 1.7240 0.7477 0.7435 3.6516 0.9983 0.9931 0.9696 1.8810 0.7401 0.7123 0.7381 0.7477 0.7474 1.7846 0.7397 1.6918 0.7640 0.7214 0.7661 1.7252 0.7523 1.7618 0.7304 1.7240 0.7477 0.7435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9668 0.9359 0.7743 0.9113 0.1521 0.2008 0.7316 0.5317 0.7114 0.7235 0.7481 0.7478 0.5819 0.4397 0.5483 0.5504 0.2147 0.2828 0.2135 0.7451 0.7302 0.7479 0 1 0 2 0 3 0 4 3 11 4 5 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 -0.007348394 -782.098608510530 -4.71509 4.93696 0.22187 9.41044 -8.13416 1.27628 5.41540 -3.68522 1.73019 2.16140 5.49385 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0366,-.9723,-.5387;.2005,-2.329,-.2639;.2115,-.2191,.6178;1.0733,-.6043,-1.4754;-1.2661,-.6734,-1.0887;-2.1208,.5053,-.7663;3.7189,-1.9464,-.8238;2.5375,-.4292,1.9566;-1.537,3.2978,1.3763;-5.2855,.7572,.9316;3.5081,-1.0099,-.6805;2.5876,-.8599,-1.0317;-2.7151,1.3053,-.5155;-2.1163,2.0225,-.0979;3.4964,-.8139,.4018;-3.3915,.9922,.1844;-1.1934,3.0798,.5016;-.357,2.6316,.6763;3.4631,-.562,1.7084;3.8962,.2847,1.884;-4.4001,.513,1.2259;-4.3978,-.4516,1.2173;-1.449,-1.0901,-1.9373; 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 650.3027731068 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.079e-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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0366,-.9723,-.5387;.2005,-2.329,-.2639;.2115,-.2191,.6178;1.0733,-.6043,-1.4754;-1.2661,-.6734,-1.0887;-2.1208,.5053,-.7663;3.7189,-1.9464,-.8238;2.5375,-.4292,1.9566;-1.537,3.2978,1.3763;-5.2855,.7572,.9316;3.5081,-1.0099,-.6805;2.5876,-.8599,-1.0317;-2.7151,1.3053,-.5155;-2.1163,2.0225,-.0979;3.4964,-.8139,.4018;-3.3915,.9922,.1844;-1.1934,3.0798,.5016;-.357,2.6316,.6763;3.4631,-.562,1.7084;3.8962,.2847,1.884;-4.4001,.513,1.2259;-4.3978,-.4516,1.2173;-1.449,-1.0901,-1.9373; 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 1647 GEPOL Volume 1061.9598 GEPOL Surface-area 816.6859 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.15927660 650.30277311 -1432.46204970 -2366.67406994 934.21202024 -0.15281091 -1559.39838901 777.23911241 2.00633031 45.999988542858 45.999988542858 91.999977085716 -49.264925902958 -4.186778453354 -53.451704356312 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 -681.9845 -681.5723 -681.4394 -532.4658 -531.7092 -531.6602 -531.0670 -531.0517 -530.3569 -192.0463 -35.6502 -34.4356 -34.2244 -32.8061 -32.1564 -31.5638 -31.0217 -30.8536 -30.1153 -18.1134 -17.9159 -17.4977 -17.4381 -17.2531 -17.1295 -16.5670 -16.5575 -16.0494 -15.2576 -15.0801 -14.0579 -13.7720 -13.1862 -13.0012 -12.9440 -12.8069 -12.7202 -12.4363 -12.1386 -11.9752 -11.5463 -11.4885 -11.2315 -10.9532 -10.7944 -10.2706 2.9327 3.2721 3.8577 4.2270 4.5207 5.4709 5.8769 6.0013 6.4681 6.7944 7.2913 8.0047 8.9250 9.2566 9.7275 9.8753 10.3366 12.0575 12.9918 13.6167 14.9302 21.0055 21.1103 21.5843 22.3391 22.7952 23.2346 23.5442 23.5833 24.2431 24.6694 25.5084 25.5625 25.8061 26.1294 26.2954 26.6941 27.4987 27.7904 28.2840 28.5420 29.8097 30.3216 30.6330 30.6844 31.0222 31.4608 31.5408 31.8086 32.0552 32.2430 32.5674 32.6807 32.9178 33.6390 33.8749 34.0692 34.5582 35.0800 35.6540 35.9609 36.4451 36.6767 37.0878 37.7712 38.6134 39.4666 41.6474 42.4361 44.7720 45.6076 45.8367 46.3024 46.5194 46.6207 46.9402 47.0837 47.1028 47.3024 47.4181 47.6922 47.8163 47.8817 48.0920 48.3665 48.7227 48.9576 48.9748 49.1770 49.6927 50.0452 50.4386 51.4590 52.1436 52.2989 52.6631 53.4290 56.3931 62.7639 64.4829 64.6967 64.9695 65.3826 65.8149 66.9253 67.8440 70.8706 71.6589 72.0619 72.2595 73.0219 74.2497 75.7677 77.9001 79.4457 79.4741 83.0462 86.7405 88.8261 88.9408 270.7575 687.4560 688.2560 690.8017 694.1358 696.2034 697.9402 889.7252 890.6612 898.4074 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 0.703350 -0.401636 -0.403111 -0.436169 -0.763097 0.531715 0.526673 0.503459 0.487158 0.487407 -0.839090 0.533307 -0.901136 0.512125 0.537774 0.510763 -0.856596 0.485308 -0.842575 0.506177 -0.856770 0.487089 0.487874 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 4.2966 9.4016 9.4031 9.4362 8.7631 0.4683 0.4733 0.4965 0.5128 0.5126 8.8391 0.4667 8.9011 0.4879 0.4622 0.4892 8.8566 0.5147 8.8426 0.4938 8.8568 0.5129 0.5121 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 0.7034 -0.4016 -0.4031 -0.4362 -0.7631 0.5317 0.5267 0.5035 0.4872 0.4874 -0.8391 0.5333 -0.9011 0.5121 0.5378 0.5108 -0.8566 0.4853 -0.8426 0.5062 -0.8568 0.4871 0.4879 3.6510 0.9981 0.9914 0.9704 1.8814 0.7400 0.7124 0.7383 0.7477 0.7473 1.7853 0.7398 1.6919 0.7639 0.7213 0.7662 1.7250 0.7523 1.7614 0.7305 1.7243 0.7478 0.7434 3.6510 0.9981 0.9914 0.9704 1.8814 0.7400 0.7124 0.7383 0.7477 0.7473 1.7853 0.7398 1.6919 0.7639 0.7213 0.7662 1.7250 0.7523 1.7614 0.7305 1.7243 0.7478 0.7434 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9665 0.9342 0.7753 0.9118 0.1519 0.2008 0.7316 0.5317 0.7115 0.7235 0.7481 0.7479 0.5823 0.4399 0.5485 0.5504 0.2145 0.2825 0.2136 0.7452 0.7302 0.7480 0 1 0 2 0 3 0 4 3 11 4 5 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 -0.007351603 -782.098592536085 -4.72234 4.94514 0.22280 9.43089 -8.15197 1.27892 5.42208 -3.69736 1.72472 2.15869 5.48695 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0377,-.9793,-.5398;.2035,-2.3363,-.2641;.2169,-.2251,.6177;1.0689,-.6092,-1.4796;-1.2677,-.6804,-1.0824;-2.1157,.5027,-.7636;3.7141,-1.9384,-.8252;2.5278,-.4287,1.9568;-1.533,3.2969,1.3789;-5.2817,.757,.9248;3.5047,-1.0021,-.6833;2.5852,-.8538,-1.0353;-2.7105,1.3038,-.5175;-2.1123,2.0219,-.1011;3.49,-.8048,.3981;-3.3864,.9923,.1841;-1.1895,3.0775,.5048;-.3519,2.6323,.6802;3.453,-.5608,1.7071;3.8875,.2843,1.8879;-4.3972,.5178,1.2245;-4.393,-.4463,1.2188;-1.4506,-1.0928,-1.933; 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 650.5211159025 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.075e-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 0.016 sec Total time needed 0.023 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0377,-.9793,-.5398;.2035,-2.3363,-.2641;.2169,-.2251,.6177;1.0689,-.6092,-1.4796;-1.2677,-.6804,-1.0824;-2.1157,.5027,-.7636;3.7141,-1.9384,-.8252;2.5278,-.4287,1.9568;-1.533,3.2969,1.3789;-5.2817,.757,.9248;3.5047,-1.0021,-.6833;2.5852,-.8538,-1.0353;-2.7105,1.3038,-.5175;-2.1123,2.0219,-.1011;3.49,-.8048,.3981;-3.3864,.9923,.1841;-1.1895,3.0775,.5048;-.3519,2.6323,.6802;3.453,-.5608,1.7071;3.8875,.2843,1.8879;-4.3972,.5178,1.2245;-4.393,-.4463,1.2188;-1.4506,-1.0928,-1.933; 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 1644 GEPOL Volume 1061.4829 GEPOL Surface-area 816.0748 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.15932448 650.52111590 -1432.68044039 -2367.09375170 934.41331131 -0.15278988 -1559.40232808 777.24300359 2.00632533 45.999986812609 45.999986812609 91.999973625218 -49.265414798423 -4.186805487807 -53.452220286230 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 -681.9957 -681.5621 -681.4409 -532.4715 -531.7050 -531.6610 -531.0624 -531.0525 -530.3613 -192.0506 -35.6496 -34.4361 -34.2168 -32.8203 -32.1585 -31.5623 -31.0258 -30.8586 -30.1238 -18.1199 -17.9255 -17.4991 -17.4353 -17.2520 -17.1275 -16.5673 -16.5572 -16.0522 -15.2590 -15.0749 -14.0645 -13.7795 -13.1902 -13.0037 -12.9441 -12.8115 -12.7146 -12.4415 -12.1415 -11.9698 -11.5456 -11.4877 -11.2381 -10.9537 -10.7944 -10.2755 2.9365 3.2754 3.8624 4.2302 4.5223 5.4772 5.8832 6.0053 6.4720 6.7964 7.2912 7.9960 8.9245 9.2499 9.7214 9.8707 10.3434 12.0750 12.9937 13.5893 14.9093 21.0026 21.1100 21.5666 22.3328 22.7920 23.2344 23.5549 23.5959 24.2488 24.6658 25.5077 25.5617 25.8029 26.1395 26.3081 26.6990 27.5029 27.8057 28.2871 28.5613 29.8115 30.3158 30.6400 30.6961 31.0326 31.4615 31.5375 31.8178 32.0562 32.2426 32.5666 32.6841 32.9184 33.6484 33.8744 34.0787 34.5536 35.0725 35.6591 35.9694 36.4522 36.6625 37.1065 37.7675 38.6266 39.4746 41.6122 42.4335 44.7707 45.5938 45.8179 46.3033 46.5107 46.6185 46.9141 47.0827 47.0986 47.3041 47.4125 47.6937 47.8160 47.8785 48.0952 48.3925 48.7180 48.9378 48.9651 49.1882 49.6837 50.0284 50.4215 51.4587 52.1266 52.3118 52.6719 53.4265 56.3959 62.7770 64.4956 64.7080 64.9785 65.3679 65.8027 66.9384 67.8378 70.8577 71.6698 72.0787 72.2732 73.0272 74.2215 75.8015 77.8966 79.4445 79.4891 83.0430 86.7569 88.8023 88.9147 270.7525 687.4617 688.2595 690.7954 694.1366 696.1999 697.9476 889.7336 890.6311 898.3967 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 0.703890 -0.402013 -0.404801 -0.435219 -0.762634 0.531799 0.526717 0.503233 0.487074 0.487393 -0.838577 0.533354 -0.901059 0.512089 0.537795 0.510677 -0.856700 0.485242 -0.842780 0.506099 -0.856582 0.487055 0.487947 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 4.2961 9.4020 9.4048 9.4352 8.7626 0.4682 0.4733 0.4968 0.5129 0.5126 8.8386 0.4666 8.9011 0.4879 0.4622 0.4893 8.8567 0.5148 8.8428 0.4939 8.8566 0.5129 0.5121 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 0.7039 -0.4020 -0.4048 -0.4352 -0.7626 0.5318 0.5267 0.5032 0.4871 0.4874 -0.8386 0.5334 -0.9011 0.5121 0.5378 0.5107 -0.8567 0.4852 -0.8428 0.5061 -0.8566 0.4871 0.4879 3.6505 0.9978 0.9891 0.9719 1.8821 0.7398 0.7123 0.7387 0.7478 0.7473 1.7861 0.7397 1.6922 0.7640 0.7214 0.7662 1.7247 0.7523 1.7611 0.7305 1.7246 0.7478 0.7433 3.6505 0.9978 0.9891 0.9719 1.8821 0.7398 0.7123 0.7387 0.7478 0.7473 1.7861 0.7397 1.6922 0.7640 0.7214 0.7662 1.7247 0.7523 1.7611 0.7305 1.7246 0.7478 0.7433 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9662 0.9314 0.7771 0.9124 0.1516 0.2009 0.7316 0.5314 0.7115 0.7234 0.7482 0.7479 0.5827 0.4403 0.5491 0.5503 0.2139 0.2822 0.2137 0.7454 0.7303 0.7481 0 1 0 2 0 3 0 4 3 11 4 5 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 -0.007357205 -782.098610435788 -4.72977 4.95357 0.22381 9.49161 -8.19058 1.30103 5.43044 -3.71339 1.71705 2.16588 5.50522 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0377,-.9793,-.5398;.2035,-2.3363,-.2641;.2169,-.2251,.6177;1.0689,-.6092,-1.4796;-1.2677,-.6804,-1.0824;-2.1157,.5027,-.7636;3.7141,-1.9384,-.8252;2.5278,-.4287,1.9568;-1.533,3.2969,1.3789;-5.2817,.757,.9248;3.5047,-1.0021,-.6833;2.5852,-.8538,-1.0353;-2.7105,1.3038,-.5175;-2.1123,2.0219,-.1011;3.49,-.8048,.3981;-3.3864,.9923,.1841;-1.1895,3.0775,.5048;-.3519,2.6323,.6802;3.453,-.5608,1.7071;3.8875,.2843,1.8879;-4.3972,.5178,1.2245;-4.393,-.4463,1.2188;-1.4506,-1.0928,-1.933; 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 650.5211159025 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.075e-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 0.014 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0377,-.9793,-.5398;.2035,-2.3363,-.2641;.2169,-.2251,.6177;1.0689,-.6092,-1.4796;-1.2677,-.6804,-1.0824;-2.1157,.5027,-.7636;3.7141,-1.9384,-.8252;2.5278,-.4287,1.9568;-1.533,3.2969,1.3789;-5.2817,.757,.9248;3.5047,-1.0021,-.6833;2.5852,-.8538,-1.0353;-2.7105,1.3038,-.5175;-2.1123,2.0219,-.1011;3.49,-.8048,.3981;-3.3864,.9923,.1841;-1.1895,3.0775,.5048;-.3519,2.6323,.6802;3.453,-.5608,1.7071;3.8875,.2843,1.8879;-4.3972,.5178,1.2245;-4.393,-.4463,1.2188;-1.4506,-1.0928,-1.933; 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 1644 GEPOL Volume 1061.4829 GEPOL Surface-area 816.0748 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.15931217 650.52111590 -1432.68042807 -2367.09304786 934.41261979 -0.15279039 -1559.40160094 777.24228876 2.00632624 45.999986812399 45.999986812399 91.999973624799 -49.265392006817 -4.186804479146 -53.452196485964 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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36.4523 36.6626 37.1066 37.7674 38.6269 39.4746 41.6120 42.4338 44.7705 45.5944 45.8194 46.3034 46.5104 46.6183 46.9139 47.0832 47.0990 47.3044 47.4133 47.6944 47.8168 47.8793 48.0957 48.3926 48.7187 48.9378 48.9653 49.1888 49.6838 50.0283 50.4217 51.4586 52.1266 52.3119 52.6721 53.4267 56.3958 62.7767 64.4957 64.7089 64.9794 65.3675 65.8024 66.9381 67.8389 70.8573 71.6699 72.0796 72.2742 73.0270 74.2214 75.8026 77.8967 79.4453 79.4889 83.0426 86.7566 88.8017 88.9142 270.7517 687.4633 688.2609 690.7977 694.1372 696.2035 697.9470 889.7343 890.6290 898.3954 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 0.703861 -0.402018 -0.404860 -0.435179 -0.762604 0.531817 0.526692 0.503240 0.487055 0.487370 -0.838452 0.533338 -0.901085 0.512083 0.537758 0.510677 -0.856668 0.485219 -0.842812 0.506094 -0.856535 0.487053 0.487953 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 4.2961 9.4020 9.4049 9.4352 8.7626 0.4682 0.4733 0.4968 0.5129 0.5126 8.8385 0.4667 8.9011 0.4879 0.4622 0.4893 8.8567 0.5148 8.8428 0.4939 8.8565 0.5129 0.5120 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 0.7039 -0.4020 -0.4049 -0.4352 -0.7626 0.5318 0.5267 0.5032 0.4871 0.4874 -0.8385 0.5333 -0.9011 0.5121 0.5378 0.5107 -0.8567 0.4852 -0.8428 0.5061 -0.8565 0.4871 0.4880 3.6505 0.9978 0.9890 0.9719 1.8821 0.7398 0.7123 0.7387 0.7478 0.7473 1.7862 0.7398 1.6922 0.7641 0.7215 0.7662 1.7247 0.7523 1.7610 0.7305 1.7247 0.7478 0.7433 3.6505 0.9978 0.9890 0.9719 1.8821 0.7398 0.7123 0.7387 0.7478 0.7473 1.7862 0.7398 1.6922 0.7641 0.7215 0.7662 1.7247 0.7523 1.7610 0.7305 1.7247 0.7478 0.7433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9661 0.9314 0.7771 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