Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.3892,.4259,.148;.4242,.5617,.2959;1.4322,-.2442,-.571;-1.2246,1.8787,.268;.043,-1.548,2.1974;.9214,-1.1436,-2.4901;1.8014,-1.2595,2.2722;1.7601,-.6139,1.5343;-2.2679,-.5878,-1.6183;-3.1957,-.7098,-1.4032;2.1675,-2.0518,1.8701;-1.8294,-1.3948,-1.2817;-.9176,-1.6247,2.0119;-1.1682,-.731,1.739;-1.2872,.9243,.49;-1.6613,.4839,-.3;1.3441,-1.5637,-1.7355;.6179,-2.0549,-1.3017;-.8498,3.5472,-.1974;.1053,3.4227,-.3924;-1.2613,3.6389,-1.0616;-.8391,-2.6456,-.4746;-.8725,-2.3434,.4669;-1.1337,-3.5616,-.4765;1.8016,3.0143,-.6686;2.2755,3.4325,.0571;1.7444,2.0683,-.4135; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 595.5588247703 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 3.326e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.3892,.4259,.148;.4242,.5617,.2959;1.4322,-.2442,-.571;-1.2246,1.8787,.268;.043,-1.548,2.1974;.9214,-1.1436,-2.4901;1.8014,-1.2595,2.2722;1.7601,-.6139,1.5343;-2.2679,-.5878,-1.6183;-3.1957,-.7098,-1.4032;2.1675,-2.0518,1.8701;-1.8294,-1.3948,-1.2817;-.9176,-1.6247,2.0119;-1.1682,-.731,1.739;-1.2872,.9243,.49;-1.6613,.4839,-.3;1.3441,-1.5637,-1.7355;.6179,-2.0549,-1.3017;-.8498,3.5472,-.1974;.1053,3.4227,-.3924;-1.2613,3.6389,-1.0616;-.8391,-2.6456,-.4746;-.8725,-2.3434,.4669;-1.1337,-3.5616,-.4765;1.8016,3.0143,-.6686;2.2755,3.4325,.0571;1.7444,2.0683,-.4135; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1956 GEPOL Volume 1048.9505 GEPOL Surface-area 837.5112 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -686.58993196 595.55882477 -1282.14875673 -2132.98120505 850.83244833 -0.07318580 -1368.88271899 682.29278704 2.00629810 44.999950417824 44.999950417824 89.999900835648 -45.100945958394 -4.022081143288 -49.123027101682 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3671 -530.1318 -530.0692 -530.0638 -530.0593 -530.0505 -530.0353 -530.0285 -529.8455 -30.5871 -30.3405 -30.1901 -30.1527 -30.0196 -29.8622 -29.7297 -29.6682 -29.3558 -16.3048 -16.0440 -15.9675 -15.8965 -15.8634 -15.7882 -15.7685 -15.6817 -15.5397 -13.2019 -13.1142 -12.6679 -12.5636 -12.3199 -12.2394 -12.0071 -11.8361 -11.5276 -10.2380 -10.0606 -10.0279 -10.0022 -9.9779 -9.9680 -9.9106 -9.8299 -9.7474 2.8199 3.9874 4.4057 4.7374 5.0346 5.2381 5.6023 6.5227 7.3829 7.9254 8.3165 8.5936 8.8251 9.0915 9.5144 9.6462 9.7697 9.8287 22.1442 22.5162 23.0519 23.3413 23.5869 23.6669 23.9493 24.5176 24.8389 24.9854 25.2904 25.6229 25.9726 26.4447 26.5951 26.9315 27.1126 27.2916 27.4254 27.8745 28.1779 28.2942 28.8704 29.1358 30.1876 30.2642 30.6089 31.1865 31.3865 31.7102 31.8400 32.3241 32.6607 33.0165 33.4101 33.6636 33.8270 34.4216 34.8144 35.6935 36.8836 37.9641 38.8094 39.6556 39.8125 46.4093 47.2429 48.0479 48.1223 48.1784 48.2040 48.3322 48.4154 48.4714 48.4964 48.5515 48.6585 48.6927 48.7328 48.7579 48.8347 48.8730 48.9538 49.2056 49.2291 49.2783 49.3818 49.4045 49.5534 50.0852 50.3308 51.0714 51.7806 52.8152 53.0732 53.3290 53.9615 54.3300 54.6740 55.1711 56.4844 68.0469 68.1857 68.3293 68.5371 68.8347 68.9342 69.8650 71.0498 72.3589 73.7379 73.9121 74.1285 74.2252 74.4758 74.6591 75.3299 75.3856 75.8529 686.9631 688.4000 690.6905 692.1619 694.1198 694.3205 695.4393 695.8267 697.1778 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.935382 0.457571 0.458837 0.457576 0.453456 0.459687 -0.913198 0.459937 -0.912002 0.458908 0.457221 0.462019 -0.926089 0.454086 -0.946486 0.450694 -0.909088 0.465161 -0.914062 0.455790 0.457688 -0.899964 0.468597 0.472048 -0.913542 0.458893 0.461642 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9354 0.5424 0.5412 0.5424 0.5465 0.5403 8.9132 0.5401 8.9120 0.5411 0.5428 0.5380 8.9261 0.5459 8.9465 0.5493 8.9091 0.5348 8.9141 0.5442 0.5423 8.9000 0.5314 0.5280 8.9135 0.5411 0.5384 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9354 0.4576 0.4588 0.4576 0.4535 0.4597 -0.9132 0.4599 -0.9120 0.4589 0.4572 0.4620 -0.9261 0.4541 -0.9465 0.4507 -0.9091 0.4652 -0.9141 0.4558 0.4577 -0.9000 0.4686 0.4720 -0.9135 0.4589 0.4616 1.6537 0.8184 0.8168 0.8184 0.8226 0.7732 1.6288 0.8136 1.6269 0.7740 0.7757 0.8086 1.6220 0.8034 1.6144 0.8223 1.6374 0.8063 1.6253 0.8195 0.7747 1.6873 0.8076 0.7628 1.6283 0.7736 0.8113 1.6537 0.8184 0.8168 0.8184 0.8226 0.7732 1.6288 0.8136 1.6269 0.7740 0.7757 0.8086 1.6220 0.8034 1.6144 0.8223 1.6374 0.8063 1.6253 0.8195 0.7747 1.6873 0.8076 0.7628 1.6283 0.7736 0.8113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6468 0.6562 0.1453 0.1426 0.1624 0.1588 0.6595 0.1559 0.1544 0.6691 0.7737 0.6669 0.7763 0.7752 0.6743 0.1492 0.1318 0.7311 0.1780 0.6713 0.6746 0.1296 0.6632 0.7761 0.1557 0.6255 0.7603 0.7753 0.6673 0 1 0 2 0 7 0 26 1 14 2 16 3 14 3 18 4 6 4 12 5 16 6 7 6 10 8 9 8 11 8 15 11 21 12 13 12 22 14 15 16 17 17 21 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010358730 -686.521228393665 -1.00240 0.00992 -0.99248 -1.14140 -0.25624 -1.39764 -1.43025 -0.15343 -1.58368 2.33377 5.93196 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.3904,.4258,.1491;.4253,.563,.2971;1.4324,-.243,-.5715;-1.2239,1.8784,.2687;.0424,-1.5485,2.1987;.9281,-1.1443,-2.4929;1.8024,-1.2613,2.274;1.7597,-.6131,1.5378;-2.2711,-.586,-1.6192;-3.1979,-.7116,-1.3948;2.1672,-2.054,1.8688;-1.827,-1.3924,-1.2874;-.9183,-1.626,2.0121;-1.1696,-.732,1.7405;-1.287,.9235,.4897;-1.6635,.4844,-.3003;1.346,-1.5639,-1.7342;.6164,-2.0545,-1.3041;-.8509,3.5473,-.1984;.1057,3.4259,-.3886;-1.259,3.6371,-1.0648;-.8403,-2.6447,-.4745;-.8736,-2.3434,.4677;-1.1331,-3.5612,-.4778;1.8002,3.0132,-.6713;2.2738,3.4333,.0532;1.7444,2.0681,-.4128; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 595.3894484474 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 3.329e-02 Time for diagonalization 0.009 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 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.3904,.4258,.1491;.4253,.563,.2971;1.4324,-.243,-.5715;-1.2239,1.8784,.2687;.0424,-1.5485,2.1987;.9281,-1.1443,-2.4929;1.8024,-1.2613,2.274;1.7597,-.6131,1.5378;-2.2711,-.586,-1.6192;-3.1979,-.7116,-1.3948;2.1672,-2.054,1.8688;-1.827,-1.3924,-1.2874;-.9183,-1.626,2.0121;-1.1696,-.732,1.7405;-1.287,.9235,.4897;-1.6635,.4844,-.3003;1.346,-1.5639,-1.7342;.6164,-2.0545,-1.3041;-.8509,3.5473,-.1984;.1057,3.4259,-.3886;-1.259,3.6371,-1.0648;-.8403,-2.6447,-.4745;-.8736,-2.3434,.4677;-1.1331,-3.5612,-.4778;1.8002,3.0132,-.6713;2.2738,3.4333,.0532;1.7444,2.0681,-.4128; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1956 GEPOL Volume 1049.2492 GEPOL Surface-area 837.9991 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.58987076 595.38944845 -1281.97931921 -2132.65131286 850.67199365 -0.07314563 -1368.86483865 682.27496789 2.00632429 44.999947627006 44.999947627006 89.999895254012 -45.098956610551 -4.021888782846 -49.120845393397 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3600 -530.1305 -530.0688 -530.0610 -530.0581 -530.0472 -530.0389 -530.0281 -529.8445 -30.5792 -30.3367 -30.1801 -30.1437 -30.0126 -29.8592 -29.7221 -29.6625 -29.3512 -16.2963 -16.0396 -15.9597 -15.8900 -15.8549 -15.7787 -15.7669 -15.6768 -15.5352 -13.1990 -13.1111 -12.6654 -12.5579 -12.3196 -12.2359 -12.0067 -11.8355 -11.5242 -10.2331 -10.0580 -10.0247 -10.0025 -9.9737 -9.9654 -9.9091 -9.8269 -9.7454 2.8169 3.9852 4.3980 4.7309 5.0334 5.2326 5.5956 6.5172 7.3750 7.9151 8.3127 8.5854 8.8198 9.0815 9.5118 9.6394 9.7670 9.8212 22.1501 22.5160 23.0457 23.3444 23.5815 23.6721 23.9433 24.5156 24.8393 24.9799 25.2853 25.6200 25.9668 26.4392 26.5926 26.9378 27.1111 27.2926 27.4193 27.8792 28.1687 28.2972 28.8671 29.1338 30.1839 30.2527 30.6028 31.1774 31.3747 31.6993 31.8368 32.3138 32.6342 33.0206 33.3951 33.6642 33.8145 34.4252 34.8044 35.6940 36.8718 37.9710 38.7957 39.6559 39.8086 46.4074 47.2411 48.0543 48.1225 48.1786 48.2076 48.3360 48.4208 48.4730 48.4985 48.5534 48.6603 48.6958 48.7330 48.7615 48.8392 48.8765 48.9577 49.2057 49.2312 49.2817 49.3878 49.4080 49.5549 50.0816 50.3294 51.0701 51.7828 52.8109 53.0696 53.3329 53.9670 54.3300 54.6785 55.1674 56.4870 68.0326 68.1508 68.3104 68.5097 68.7880 68.8929 69.8623 71.0293 72.3420 73.7035 73.8781 74.0868 74.2017 74.4914 74.6483 75.3271 75.3923 75.8259 686.9590 688.3921 690.6823 692.1531 694.1137 694.2996 695.4351 695.8198 697.1723 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.935335 0.457548 0.458782 0.457541 0.453382 0.459715 -0.913108 0.459836 -0.911720 0.458967 0.457217 0.461914 -0.925874 0.454115 -0.946428 0.450561 -0.909003 0.465138 -0.913994 0.455764 0.457724 -0.900091 0.468557 0.471936 -0.913519 0.458844 0.461530 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9353 0.5425 0.5412 0.5425 0.5466 0.5403 8.9131 0.5402 8.9117 0.5410 0.5428 0.5381 8.9259 0.5459 8.9464 0.5494 8.9090 0.5349 8.9140 0.5442 0.5423 8.9001 0.5314 0.5281 8.9135 0.5412 0.5385 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9353 0.4575 0.4588 0.4575 0.4534 0.4597 -0.9131 0.4598 -0.9117 0.4590 0.4572 0.4619 -0.9259 0.4541 -0.9464 0.4506 -0.9090 0.4651 -0.9140 0.4558 0.4577 -0.9001 0.4686 0.4719 -0.9135 0.4588 0.4615 1.6538 0.8183 0.8168 0.8184 0.8226 0.7731 1.6289 0.8136 1.6274 0.7740 0.7757 0.8087 1.6222 0.8033 1.6144 0.8225 1.6375 0.8063 1.6253 0.8195 0.7747 1.6869 0.8076 0.7628 1.6283 0.7736 0.8114 1.6538 0.8183 0.8168 0.8184 0.8226 0.7731 1.6289 0.8136 1.6274 0.7740 0.7757 0.8087 1.6222 0.8033 1.6144 0.8225 1.6375 0.8063 1.6253 0.8195 0.7747 1.6869 0.8076 0.7628 1.6283 0.7736 0.8114 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6468 0.6562 0.1452 0.1427 0.1624 0.1588 0.6595 0.1559 0.1543 0.6692 0.7737 0.6670 0.7763 0.7752 0.6747 0.1493 0.1314 0.7311 0.1781 0.6714 0.6746 0.1295 0.6634 0.7761 0.1556 0.6254 0.7604 0.7753 0.6674 0 1 0 2 0 7 0 26 1 14 2 16 3 14 3 18 4 6 4 12 5 16 6 7 6 10 8 9 8 11 8 15 11 21 12 13 12 22 14 15 16 17 17 21 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010352744 -686.521194963549 -0.99466 0.00938 -0.98528 -1.13479 -0.25603 -1.39082 -1.42922 -0.15351 -1.58273 2.32598 5.91217 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.391,.4269,.1504;.4253,.5624,.2966;1.4356,-.2432,-.5691;-1.2238,1.8788,.268;.0411,-1.5515,2.1991;.9317,-1.1443,-2.4944;1.8018,-1.2619,2.2755;1.761,-.615,1.5377;-2.273,-.5845,-1.6188;-3.2001,-.7086,-1.392;2.167,-2.0562,1.8724;-1.8305,-1.3908,-1.2849;-.9196,-1.6283,2.0121;-1.1703,-.7335,1.7418;-1.2871,.9241,.4901;-1.6635,.4843,-.2998;1.3492,-1.563,-1.7346;.6193,-2.0526,-1.3033;-.8494,3.5486,-.1984;.1053,3.4234,-.3948;-1.2625,3.6374,-1.0628;-.8394,-2.6434,-.4754;-.8742,-2.3431,.4674;-1.1316,-3.5601,-.4805;1.8004,3.0136,-.674;2.2723,3.4321,.0524;1.7433,2.0684,-.416; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 595.2361725502 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 3.330e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.391,.4269,.1504;.4253,.5624,.2966;1.4356,-.2432,-.5691;-1.2238,1.8788,.268;.0411,-1.5515,2.1991;.9317,-1.1443,-2.4944;1.8018,-1.2619,2.2755;1.761,-.615,1.5377;-2.273,-.5845,-1.6188;-3.2001,-.7086,-1.392;2.167,-2.0562,1.8724;-1.8305,-1.3908,-1.2849;-.9196,-1.6283,2.0121;-1.1703,-.7335,1.7418;-1.2871,.9241,.4901;-1.6635,.4843,-.2998;1.3492,-1.563,-1.7346;.6193,-2.0526,-1.3033;-.8494,3.5486,-.1984;.1053,3.4234,-.3948;-1.2625,3.6374,-1.0628;-.8394,-2.6434,-.4754;-.8742,-2.3431,.4674;-1.1316,-3.5601,-.4805;1.8004,3.0136,-.674;2.2723,3.4321,.0524;1.7433,2.0684,-.416; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1958 GEPOL Volume 1049.4619 GEPOL Surface-area 838.1636 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.58983298 595.23617255 -1281.82600553 -2132.34560947 850.51960394 -0.07325641 -1368.86024869 682.27041571 2.00633095 44.999948021203 44.999948021203 89.999896042406 -45.098150602952 -4.021763310650 -49.119913913603 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3593 -530.1340 -530.0760 -530.0640 -530.0594 -530.0518 -530.0435 -530.0279 -529.8457 -30.5764 -30.3360 -30.1787 -30.1413 -30.0131 -29.8591 -29.7211 -29.6619 -29.3509 -16.2933 -16.0371 -15.9578 -15.8857 -15.8519 -15.7746 -15.7641 -15.6757 -15.5352 -13.1964 -13.1093 -12.6658 -12.5581 -12.3210 -12.2356 -12.0081 -11.8385 -11.5273 -10.2322 -10.0589 -10.0248 -10.0021 -9.9756 -9.9669 -9.9101 -9.8281 -9.7467 2.8133 3.9848 4.3919 4.7254 5.0322 5.2287 5.5893 6.5109 7.3690 7.9099 8.3137 8.5762 8.8111 9.0778 9.5061 9.6359 9.7589 9.8173 22.1496 22.5171 23.0496 23.3438 23.5823 23.6732 23.9470 24.5151 24.8369 24.9825 25.2852 25.6150 25.9618 26.4427 26.5979 26.9371 27.1091 27.2892 27.4234 27.8757 28.1659 28.2951 28.8645 29.1261 30.1785 30.2494 30.6026 31.1756 31.3657 31.6994 31.8349 32.3095 32.6248 33.0094 33.3940 33.6550 33.8114 34.4135 34.7988 35.6893 36.8730 37.9582 38.7899 39.6551 39.8101 46.3993 47.2414 48.0555 48.1215 48.1764 48.2079 48.3349 48.4222 48.4735 48.4990 48.5541 48.6612 48.6962 48.7351 48.7619 48.8396 48.8780 48.9570 49.2051 49.2330 49.2824 49.3866 49.4063 49.5552 50.0763 50.3301 51.0619 51.7758 52.8043 53.0691 53.3288 53.9617 54.3243 54.6755 55.1699 56.4841 68.0159 68.1392 68.2914 68.5059 68.7645 68.9146 69.8622 71.0157 72.3245 73.6915 73.8623 74.0707 74.2135 74.4639 74.6134 75.3082 75.3682 75.8096 686.9512 688.3857 690.6754 692.1419 694.1223 694.2881 695.4277 695.8153 697.1625 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.935221 0.457482 0.458773 0.457399 0.453425 0.459735 -0.913131 0.459804 -0.911625 0.458963 0.457239 0.461884 -0.925630 0.454146 -0.946389 0.450520 -0.909070 0.465057 -0.914052 0.455770 0.457648 -0.900116 0.468593 0.471869 -0.913440 0.458843 0.461525 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9352 0.5425 0.5412 0.5426 0.5466 0.5403 8.9131 0.5402 8.9116 0.5410 0.5428 0.5381 8.9256 0.5459 8.9464 0.5495 8.9091 0.5349 8.9141 0.5442 0.5424 8.9001 0.5314 0.5281 8.9134 0.5412 0.5385 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9352 0.4575 0.4588 0.4574 0.4534 0.4597 -0.9131 0.4598 -0.9116 0.4590 0.4572 0.4619 -0.9256 0.4541 -0.9464 0.4505 -0.9091 0.4651 -0.9141 0.4558 0.4576 -0.9001 0.4686 0.4719 -0.9134 0.4588 0.4615 1.6539 0.8184 0.8168 0.8185 0.8226 0.7731 1.6287 0.8136 1.6275 0.7740 0.7757 0.8087 1.6226 0.8032 1.6143 0.8225 1.6374 0.8063 1.6252 0.8195 0.7747 1.6869 0.8075 0.7629 1.6285 0.7736 0.8114 1.6539 0.8184 0.8168 0.8185 0.8226 0.7731 1.6287 0.8136 1.6275 0.7740 0.7757 0.8087 1.6226 0.8032 1.6143 0.8225 1.6374 0.8063 1.6252 0.8195 0.7747 1.6869 0.8075 0.7629 1.6285 0.7736 0.8114 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.6470 0.6563 0.1451 0.1427 0.1623 0.1587 0.6597 0.1558 0.1541 0.6693 0.7737 0.6671 0.7763 0.7752 0.6748 0.1494 0.1314 0.7313 0.1782 0.6714 0.6746 0.1295 0.6633 0.7762 0.1557 0.6252 0.7604 0.7754 0.6674 0 1 0 2 0 7 0 26 1 14 2 16 3 14 3 18 4 6 4 12 5 16 6 7 6 10 8 9 8 11 8 15 11 21 12 13 12 22 14 15 16 17 17 21 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010347999 -686.521196965499 -1.00095 0.00972 -0.99122 -1.14553 -0.25597 -1.40150 -1.42841 -0.15203 -1.58044 2.33334 5.93089 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.391,.4269,.1504;.4253,.5624,.2966;1.4356,-.2432,-.5691;-1.2238,1.8788,.268;.0411,-1.5515,2.1991;.9317,-1.1443,-2.4944;1.8018,-1.2619,2.2755;1.761,-.615,1.5377;-2.273,-.5845,-1.6188;-3.2001,-.7086,-1.392;2.167,-2.0562,1.8724;-1.8305,-1.3908,-1.2849;-.9196,-1.6283,2.0121;-1.1703,-.7335,1.7418;-1.2871,.9241,.4901;-1.6635,.4843,-.2998;1.3492,-1.563,-1.7346;.6193,-2.0526,-1.3033;-.8494,3.5486,-.1984;.1053,3.4234,-.3948;-1.2625,3.6374,-1.0628;-.8394,-2.6434,-.4754;-.8742,-2.3431,.4674;-1.1316,-3.5601,-.4805;1.8004,3.0136,-.674;2.2723,3.4321,.0524;1.7433,2.0684,-.416; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 595.2361725502 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 3.330e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.391,.4269,.1504;.4253,.5624,.2966;1.4356,-.2432,-.5691;-1.2238,1.8788,.268;.0411,-1.5515,2.1991;.9317,-1.1443,-2.4944;1.8018,-1.2619,2.2755;1.761,-.615,1.5377;-2.273,-.5845,-1.6188;-3.2001,-.7086,-1.392;2.167,-2.0562,1.8724;-1.8305,-1.3908,-1.2849;-.9196,-1.6283,2.0121;-1.1703,-.7335,1.7418;-1.2871,.9241,.4901;-1.6635,.4843,-.2998;1.3492,-1.563,-1.7346;.6193,-2.0526,-1.3033;-.8494,3.5486,-.1984;.1053,3.4234,-.3948;-1.2625,3.6374,-1.0628;-.8394,-2.6434,-.4754;-.8742,-2.3431,.4674;-1.1316,-3.5601,-.4805;1.8004,3.0136,-.674;2.2723,3.4321,.0524;1.7433,2.0684,-.416; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1958 GEPOL Volume 1049.4619 GEPOL Surface-area 838.1636 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58985355 595.23617255 -1281.82602610 -2132.34683650 850.52081040 -0.07325544 -1368.86167812 682.27182458 2.00632890 44.999948022153 44.999948022153 89.999896044306 -45.098188240924 -4.021764430049 -49.119952670973 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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48.4731 48.4985 48.5537 48.6610 48.6957 48.7349 48.7615 48.8391 48.8775 48.9566 49.2047 49.2327 49.2820 49.3863 49.4060 49.5548 50.0759 50.3298 51.0615 51.7754 52.8039 53.0687 53.3284 53.9614 54.3239 54.6751 55.1695 56.4837 68.0155 68.1387 68.2909 68.5055 68.7639 68.9143 69.8618 71.0153 72.3241 73.6910 73.8618 74.0702 74.2132 74.4637 74.6130 75.3079 75.3677 75.8092 686.9503 688.3847 690.6743 692.1409 694.1217 694.2871 695.4266 695.8144 697.1615 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.935231 0.457485 0.458779 0.457402 0.453431 0.459739 -0.913140 0.459807 -0.911624 0.458948 0.457240 0.461892 -0.925615 0.454147 -0.946404 0.450533 -0.909078 0.465051 -0.914071 0.455775 0.457652 -0.900130 0.468595 0.471879 -0.913423 0.458841 0.461522 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9352 0.5425 0.5412 0.5426 0.5466 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