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:-.1634,-.125,-1.4925;-1.0352,.1773,-1.8436;-.3266,-.9588,-1.0163;2.3672,-.8948,1.1157;.8134,-2.1437,.43;-2.3943,1.3891,-3.0474;2.1526,.625,2.0252;2.8463,1.1894,1.6692;-2.4994,2.6736,-.1721;-1.7011,2.2969,.2515;1.3289,.9617,1.6171;-3.22,2.4161,.4114;-.1637,-2.2843,.3207;-.2901,-3.2311,.2048;2.4251,-1.6817,.532;2.552,-1.3006,-.3598;-2.5502,.8768,-2.2478;-2.5986,1.5482,-1.5312;2.5211,-.4725,-2.0026;1.5619,-.2875,-1.9667;2.6081,-1.1766,-2.6556;-1.3392,-.7531,2.2552;-.7305,-.7848,3.0003;-.9681,-1.3965,1.6138;-.2675,1.3537,.8489;-.1356,.8893,-.0073;-.7345,.6807,1.3949; 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 595.4476070621 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 3.308e-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 0.019 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:-.1634,-.125,-1.4925;-1.0352,.1773,-1.8436;-.3266,-.9588,-1.0163;2.3672,-.8948,1.1157;.8134,-2.1437,.43;-2.3943,1.3891,-3.0474;2.1526,.625,2.0252;2.8463,1.1894,1.6692;-2.4994,2.6736,-.1721;-1.7011,2.2969,.2515;1.3289,.9617,1.6171;-3.22,2.4161,.4114;-.1637,-2.2843,.3207;-.2901,-3.2311,.2048;2.4251,-1.6817,.532;2.552,-1.3006,-.3598;-2.5502,.8768,-2.2478;-2.5986,1.5482,-1.5312;2.5211,-.4725,-2.0026;1.5619,-.2875,-1.9667;2.6081,-1.1766,-2.6556;-1.3392,-.7531,2.2552;-.7305,-.7848,3.0003;-.9681,-1.3965,1.6138;-.2675,1.3537,.8489;-.1356,.8893,-.0073;-.7345,.6807,1.3949; 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 1954 GEPOL Volume 1049.6001 GEPOL Surface-area 838.0689 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59038892 595.44760706 -1282.03799599 -2132.99093406 850.95293808 -0.06957703 -1368.85043135 682.26004243 2.00634706 44.999993003027 44.999993003027 89.999986006054 -45.096328163927 -4.022174123084 -49.118502287011 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 -530.2390 -530.1320 -530.1183 -530.1043 -530.0896 -530.0831 -530.0814 -530.0639 -529.7970 -30.5646 -30.3100 -30.1876 -30.1236 -30.0006 -29.9271 -29.7997 -29.5006 -29.4187 -16.3673 -16.0321 -16.0115 -15.8726 -15.8336 -15.7233 -15.6913 -15.6397 -15.5830 -13.2279 -12.9465 -12.7911 -12.5259 -12.4003 -12.1286 -12.0545 -11.9390 -11.4839 -10.1552 -10.0969 -10.0654 -10.0174 -9.9554 -9.9528 -9.9099 -9.8447 -9.7645 2.8681 4.0409 4.3262 4.5399 5.1013 5.2497 5.8960 6.7152 6.9664 8.0426 8.2763 8.6705 8.8663 9.0739 9.3565 9.5225 9.7421 9.8462 22.0876 22.5041 22.8624 23.3326 23.8335 23.8917 23.9530 24.2389 24.9770 25.1583 25.2914 25.4162 25.9800 26.2689 26.5082 26.6951 26.8186 27.2894 27.5129 27.8013 28.1404 28.6427 28.9062 29.4622 30.2002 30.3103 30.8784 31.0095 31.3339 31.6988 31.8942 32.4939 32.6757 33.0241 33.3696 33.6951 33.9862 34.2824 34.5940 36.0785 36.5340 37.8305 38.6070 39.4446 40.0572 46.5394 47.2987 47.9559 48.1062 48.1631 48.2550 48.3050 48.4163 48.4658 48.5432 48.6000 48.6488 48.6687 48.7326 48.7627 48.8211 48.8855 49.0400 49.0630 49.1304 49.2690 49.3345 49.3671 49.4767 49.8115 50.6177 51.1627 51.3671 52.5367 53.1717 53.6749 53.9969 54.1822 54.8625 55.2478 56.1721 67.8689 68.2046 68.3602 68.6238 68.8175 69.7487 69.9225 70.7252 71.0929 73.5627 73.7607 74.0280 74.2127 74.3740 75.0032 75.1256 75.2034 75.7582 686.6445 688.6931 690.7723 692.0832 693.7519 694.3236 695.2758 696.2627 696.8698 -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 -0.932810 0.467045 0.458749 0.451125 0.467426 0.460709 -0.910555 0.459470 -0.908747 0.459283 0.456447 0.460216 -0.903935 0.468124 -0.947005 0.445206 -0.911382 0.457728 -0.910596 0.462374 0.458405 -0.911768 0.458195 0.462039 -0.928074 0.456067 0.456263 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 8.9328 0.5330 0.5413 0.5489 0.5326 0.5393 8.9106 0.5405 8.9087 0.5407 0.5436 0.5398 8.9039 0.5319 8.9470 0.5548 8.9114 0.5423 8.9106 0.5376 0.5416 8.9118 0.5418 0.5380 8.9281 0.5439 0.5437 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 -0.9328 0.4670 0.4587 0.4511 0.4674 0.4607 -0.9106 0.4595 -0.9087 0.4593 0.4564 0.4602 -0.9039 0.4681 -0.9470 0.4452 -0.9114 0.4577 -0.9106 0.4624 0.4584 -0.9118 0.4582 0.4620 -0.9281 0.4561 0.4563 1.6500 0.8111 0.8072 0.8230 0.8077 0.7718 1.6284 0.7735 1.6340 0.8131 0.8167 0.7726 1.6769 0.7664 1.5954 0.8283 1.6335 0.8173 1.6277 0.8072 0.7745 1.6310 0.7749 0.8106 1.6598 0.8175 0.8170 1.6500 0.8111 0.8072 0.8230 0.8077 0.7718 1.6284 0.7735 1.6340 0.8131 0.8167 0.7726 1.6769 0.7664 1.5954 0.8283 1.6335 0.8173 1.6277 0.8072 0.7745 1.6310 0.7749 0.8106 1.6598 0.8175 0.8170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6382 0.6862 0.1223 0.1496 0.1688 0.1162 0.1495 0.6753 0.6200 0.1847 0.7736 0.7744 0.6734 0.6745 0.7741 0.1550 0.1370 0.1395 0.7638 0.1386 0.6867 0.1416 0.6615 0.6831 0.7761 0.7749 0.6699 0.1556 0.6641 0.6602 0 1 0 2 0 19 0 25 1 16 2 12 3 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 17 9 24 10 24 12 13 12 23 14 15 15 18 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010313733 -686.520845363769 -0.23949 -0.20226 -0.44176 -0.87465 0.00700 -0.86765 -0.71029 -0.05576 -0.76605 1.23887 3.14894 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:-.1622,-.1237,-1.4933;-1.0336,.1783,-1.8452;-.3256,-.9583,-1.0185;2.3685,-.8925,1.1128;.8135,-2.1425,.431;-2.394,1.3905,-3.0487;2.1548,.6263,2.0266;2.8457,1.1921,1.6685;-2.5015,2.673,-.1714;-1.7034,2.2961,.2523;1.3297,.9598,1.6192;-3.2227,2.415,.411;-.1632,-2.2833,.3203;-.2885,-3.2297,.202;2.4267,-1.6809,.5316;2.5531,-1.3026,-.3615;-2.5507,.8787,-2.249;-2.5988,1.55,-1.5323;2.523,-.4753,-2.0064;1.5659,-.2847,-1.9664;2.6003,-1.1863,-2.65;-1.3395,-.7539,2.2568;-.7323,-.7869,3.003;-.9676,-1.3963,1.6155;-.2685,1.3537,.8508;-.1347,.8908,-.0056;-.7356,.6796,1.3949; 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 595.2551383630 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 3.312e-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 0.010 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:-.1622,-.1237,-1.4933;-1.0336,.1783,-1.8452;-.3256,-.9583,-1.0185;2.3685,-.8925,1.1128;.8135,-2.1425,.431;-2.394,1.3905,-3.0487;2.1548,.6263,2.0266;2.8457,1.1921,1.6685;-2.5015,2.673,-.1714;-1.7034,2.2961,.2523;1.3297,.9598,1.6192;-3.2227,2.415,.411;-.1632,-2.2833,.3203;-.2885,-3.2297,.202;2.4267,-1.6809,.5316;2.5531,-1.3026,-.3615;-2.5507,.8787,-2.249;-2.5988,1.55,-1.5323;2.523,-.4753,-2.0064;1.5659,-.2847,-1.9664;2.6003,-1.1863,-2.65;-1.3395,-.7539,2.2568;-.7323,-.7869,3.003;-.9676,-1.3963,1.6155;-.2685,1.3537,.8508;-.1347,.8908,-.0056;-.7356,.6796,1.3949; 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 1953 GEPOL Volume 1049.6524 GEPOL Surface-area 838.3497 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59032851 595.25513836 -1281.84546688 -2132.58973937 850.74427249 -0.06967139 -1368.86131844 682.27098992 2.00633083 44.999993712706 44.999993712706 89.999987425412 -45.097545136372 -4.022130056015 -49.119675192387 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 -530.2405 -530.1332 -530.1205 -530.1029 -530.0931 -530.0831 -530.0821 -530.0641 -529.7995 -30.5660 -30.3113 -30.1942 -30.1312 -30.0064 -29.9338 -29.8037 -29.5055 -29.4250 -16.3663 -16.0342 -16.0170 -15.8749 -15.8367 -15.7281 -15.6956 -15.6442 -15.5894 -13.2264 -12.9448 -12.7906 -12.5303 -12.3997 -12.1341 -12.0580 -11.9403 -11.4891 -10.1570 -10.0987 -10.0657 -10.0191 -9.9593 -9.9563 -9.9117 -9.8463 -9.7670 2.8666 4.0409 4.3301 4.5431 5.1038 5.2505 5.8944 6.7173 6.9646 8.0411 8.2750 8.6692 8.8603 9.0708 9.3536 9.5202 9.7386 9.8393 22.0902 22.5093 22.8692 23.3328 23.8366 23.8948 23.9560 24.2381 24.9839 25.1637 25.2846 25.4210 25.9892 26.2693 26.5175 26.7063 26.8158 27.2929 27.5235 27.7990 28.1403 28.6447 28.9020 29.4582 30.1903 30.3117 30.8748 31.0053 31.3301 31.6929 31.8812 32.4903 32.6630 33.0277 33.3661 33.6981 33.9847 34.2727 34.6053 36.0815 36.5267 37.8363 38.6043 39.4572 40.0620 46.5444 47.2925 47.9515 48.1030 48.1648 48.2461 48.2985 48.4120 48.4673 48.5419 48.5972 48.6477 48.6655 48.7311 48.7596 48.8189 48.8805 49.0397 49.0639 49.1279 49.2687 49.3338 49.3652 49.4765 49.8032 50.6151 51.1583 51.3692 52.5269 53.1756 53.6776 53.9995 54.1893 54.8666 55.2563 56.1718 67.8664 68.2153 68.3603 68.6259 68.8287 69.7405 69.9086 70.7120 71.0876 73.5840 73.7796 74.0432 74.2041 74.3788 74.9949 75.1107 75.1872 75.7339 686.6451 688.6876 690.7653 692.0801 693.7429 694.3162 695.2615 696.2513 696.8512 -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 -0.932701 0.466871 0.458651 0.451073 0.467365 0.460650 -0.910463 0.459500 -0.908716 0.459276 0.456372 0.460263 -0.903854 0.468104 -0.946827 0.445186 -0.911535 0.457700 -0.910478 0.462277 0.458416 -0.911725 0.458241 0.462045 -0.927982 0.456018 0.456270 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 8.9327 0.5331 0.5413 0.5489 0.5326 0.5393 8.9105 0.5405 8.9087 0.5407 0.5436 0.5397 8.9039 0.5319 8.9468 0.5548 8.9115 0.5423 8.9105 0.5377 0.5416 8.9117 0.5418 0.5380 8.9280 0.5440 0.5437 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 -0.9327 0.4669 0.4587 0.4511 0.4674 0.4607 -0.9105 0.4595 -0.9087 0.4593 0.4564 0.4603 -0.9039 0.4681 -0.9468 0.4452 -0.9115 0.4577 -0.9105 0.4623 0.4584 -0.9117 0.4582 0.4620 -0.9280 0.4560 0.4563 1.6499 0.8113 0.8072 0.8231 0.8077 0.7719 1.6284 0.7735 1.6340 0.8131 0.8168 0.7725 1.6769 0.7664 1.5955 0.8283 1.6331 0.8173 1.6279 0.8074 0.7744 1.6310 0.7748 0.8106 1.6598 0.8175 0.8170 1.6499 0.8113 0.8072 0.8231 0.8077 0.7719 1.6284 0.7735 1.6340 0.8131 0.8168 0.7725 1.6769 0.7664 1.5955 0.8283 1.6331 0.8173 1.6279 0.8074 0.7744 1.6310 0.7748 0.8106 1.6598 0.8175 0.8170 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6388 0.6864 0.1221 0.1492 0.1684 0.1161 0.1494 0.6754 0.6204 0.1844 0.7736 0.7744 0.6738 0.6746 0.7741 0.1550 0.1369 0.1392 0.7638 0.1384 0.6870 0.1413 0.6616 0.6837 0.7761 0.7750 0.6701 0.1555 0.6646 0.6603 0 1 0 2 0 19 0 25 1 16 2 12 3 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 17 9 24 10 24 12 13 12 23 14 15 15 18 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010308264 -686.520882460575 -0.24786 -0.20075 -0.44861 -0.88001 0.00633 -0.87368 -0.70757 -0.05356 -0.76113 1.24253 3.15827 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:-.161,-.1211,-1.4953;-1.0321,.1805,-1.8472;-.3248,-.9551,-1.0196;2.3712,-.8924,1.1121;.8142,-2.1412,.4276;-2.3938,1.3957,-3.0513;2.1577,.6279,2.0276;2.8467,1.1953,1.6689;-2.5057,2.6714,-.1709;-1.7081,2.2951,.2538;1.3318,.9612,1.623;-3.2281,2.4136,.4102;-.1624,-2.2817,.3197;-.2869,-3.2278,.1984;2.4297,-1.6803,.5309;2.5571,-1.3026,-.3619;-2.5519,.8825,-2.2529;-2.6011,1.5517,-1.5344;2.524,-.4813,-2.0104;1.5679,-.2908,-1.971;2.5983,-1.1979,-2.6464;-1.3402,-.7551,2.2601;-.7343,-.7895,3.0072;-.9683,-1.3971,1.6189;-.2703,1.3545,.8537;-.136,.8913,-.002;-.7348,.6801,1.3992; 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 594.8834913565 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 3.317e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.022 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:-.161,-.1211,-1.4953;-1.0321,.1805,-1.8472;-.3248,-.9551,-1.0196;2.3712,-.8924,1.1121;.8142,-2.1412,.4276;-2.3938,1.3957,-3.0513;2.1577,.6279,2.0276;2.8467,1.1953,1.6689;-2.5057,2.6714,-.1709;-1.7081,2.2951,.2538;1.3318,.9612,1.623;-3.2281,2.4136,.4102;-.1624,-2.2817,.3197;-.2869,-3.2278,.1984;2.4297,-1.6803,.5309;2.5571,-1.3026,-.3619;-2.5519,.8825,-2.2529;-2.6011,1.5517,-1.5344;2.524,-.4813,-2.0104;1.5679,-.2908,-1.971;2.5983,-1.1979,-2.6464;-1.3402,-.7551,2.2601;-.7343,-.7895,3.0072;-.9683,-1.3971,1.6189;-.2703,1.3545,.8537;-.136,.8913,-.002;-.7348,.6801,1.3992; 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 1957 GEPOL Volume 1049.7170 GEPOL Surface-area 838.6699 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.5s -686.59019944 594.88349136 -1281.47369080 -2131.84077699 850.36708619 -0.06974132 -1368.86754036 682.27734092 2.00632127 44.999993709921 44.999993709921 89.999987419842 -45.098350415036 -4.021981903685 -49.120332318721 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 -530.2405 -530.1340 -530.1209 -530.0977 -530.0941 -530.0837 -530.0825 -530.0616 -529.7992 -30.5655 -30.3110 -30.1989 -30.1361 -30.0109 -29.9380 -29.8067 -29.5106 -29.4311 -16.3655 -16.0354 -16.0185 -15.8768 -15.8390 -15.7320 -15.6979 -15.6457 -15.5951 -13.2216 -12.9416 -12.7891 -12.5310 -12.4002 -12.1349 -12.0600 -11.9402 -11.4951 -10.1571 -10.0998 -10.0661 -10.0202 -9.9620 -9.9586 -9.9140 -9.8485 -9.7687 2.8649 4.0406 4.3313 4.5443 5.1048 5.2493 5.8903 6.7180 6.9590 8.0380 8.2740 8.6646 8.8565 9.0613 9.3477 9.5147 9.7322 9.8324 22.1017 22.5163 22.8778 23.3435 23.8421 23.8985 23.9586 24.2349 24.9959 25.1762 25.2852 25.4250 26.0006 26.2701 26.5277 26.7179 26.8172 27.2953 27.5292 27.7954 28.1350 28.6428 28.8991 29.4511 30.1791 30.3124 30.8587 30.9964 31.3258 31.6817 31.8666 32.4845 32.6496 33.0280 33.3651 33.6840 33.9795 34.2577 34.6040 36.0651 36.5087 37.8372 38.6065 39.4644 40.0672 46.5412 47.2858 47.9480 48.1017 48.1683 48.2413 48.2945 48.4094 48.4694 48.5426 48.5950 48.6462 48.6634 48.7297 48.7592 48.8167 48.8774 49.0358 49.0643 49.1250 49.2683 49.3299 49.3655 49.4715 49.8055 50.6141 51.1592 51.3739 52.5163 53.1865 53.6822 54.0029 54.2036 54.8887 55.2637 56.1718 67.8566 68.2257 68.3533 68.6191 68.8324 69.7381 69.9007 70.7011 71.0589 73.5885 73.7832 74.0367 74.1860 74.3803 74.9815 75.0956 75.1762 75.7124 686.6406 688.6795 690.7538 692.0745 693.7374 694.2931 695.2344 696.2361 696.8288 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 -0.932465 0.466618 0.458545 0.451012 0.467203 0.460552 -0.910220 0.459535 -0.908642 0.459214 0.456207 0.460334 -0.903732 0.468058 -0.946727 0.445198 -0.911742 0.457656 -0.910173 0.462125 0.458416 -0.911586 0.458304 0.461982 -0.927711 0.455768 0.456270 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 8.9325 0.5334 0.5415 0.5490 0.5328 0.5394 8.9102 0.5405 8.9086 0.5408 0.5438 0.5397 8.9037 0.5319 8.9467 0.5548 8.9117 0.5423 8.9102 0.5379 0.5416 8.9116 0.5417 0.5380 8.9277 0.5442 0.5437 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 -0.9325 0.4666 0.4585 0.4510 0.4672 0.4606 -0.9102 0.4595 -0.9086 0.4592 0.4562 0.4603 -0.9037 0.4681 -0.9467 0.4452 -0.9117 0.4577 -0.9102 0.4621 0.4584 -0.9116 0.4583 0.4620 -0.9277 0.4558 0.4563 1.6499 0.8115 0.8073 0.8231 0.8079 0.7720 1.6286 0.7734 1.6340 0.8131 0.8169 0.7725 1.6769 0.7665 1.5955 0.8282 1.6326 0.8174 1.6283 0.8076 0.7743 1.6311 0.7748 0.8106 1.6598 0.8177 0.8171 1.6499 0.8115 0.8073 0.8231 0.8079 0.7720 1.6286 0.7734 1.6340 0.8131 0.8169 0.7725 1.6769 0.7665 1.5955 0.8282 1.6326 0.8174 1.6283 0.8076 0.7743 1.6311 0.7748 0.8106 1.6598 0.8177 0.8171 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6397 0.6866 0.1217 0.1487 0.1678 0.1159 0.1489 0.6759 0.6211 0.1839 0.7737 0.7744 0.6746 0.6749 0.7740 0.1549 0.1366 0.1386 0.7639 0.1379 0.6872 0.1412 0.6617 0.6843 0.7762 0.7749 0.6707 0.1553 0.6654 0.6606 0 1 0 2 0 19 0 25 1 16 2 12 3 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 8 17 9 24 10 24 12 13 12 23 14 15 15 18 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010294099 -686.520901925816 -0.25041 -0.19837 -0.44878 -0.88522 0.00636 -0.87886 -0.69888 -0.05082 -0.74969 1.23929 3.15002 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:-.161,-.1211,-1.4953;-1.0321,.1805,-1.8472;-.3248,-.9551,-1.0196;2.3712,-.8924,1.1121;.8142,-2.1412,.4276;-2.3938,1.3957,-3.0513;2.1577,.6279,2.0276;2.8467,1.1953,1.6689;-2.5057,2.6714,-.1709;-1.7081,2.2951,.2538;1.3318,.9612,1.623;-3.2281,2.4136,.4102;-.1624,-2.2817,.3197;-.2869,-3.2278,.1984;2.4297,-1.6803,.5309;2.5571,-1.3026,-.3619;-2.5519,.8825,-2.2529;-2.6011,1.5517,-1.5344;2.524,-.4813,-2.0104;1.5679,-.2908,-1.971;2.5983,-1.1979,-2.6464;-1.3402,-.7551,2.2601;-.7343,-.7895,3.0072;-.9683,-1.3971,1.6189;-.2703,1.3545,.8537;-.136,.8913,-.002;-.7348,.6801,1.3992; 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 594.8834913565 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 3.317e-02 Time for diagonalization 0.010 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 0.027 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:-.161,-.1211,-1.4953;-1.0321,.1805,-1.8472;-.3248,-.9551,-1.0196;2.3712,-.8924,1.1121;.8142,-2.1412,.4276;-2.3938,1.3957,-3.0513;2.1577,.6279,2.0276;2.8467,1.1953,1.6689;-2.5057,2.6714,-.1709;-1.7081,2.2951,.2538;1.3318,.9612,1.623;-3.2281,2.4136,.4102;-.1624,-2.2817,.3197;-.2869,-3.2278,.1984;2.4297,-1.6803,.5309;2.5571,-1.3026,-.3619;-2.5519,.8825,-2.2529;-2.6011,1.5517,-1.5344;2.524,-.4813,-2.0104;1.5679,-.2908,-1.971;2.5983,-1.1979,-2.6464;-1.3402,-.7551,2.2601;-.7343,-.7895,3.0072;-.9683,-1.3971,1.6189;-.2703,1.3545,.8537;-.136,.8913,-.002;-.7348,.6801,1.3992; 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 1957 GEPOL Volume 1049.7170 GEPOL Surface-area 838.6699 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59017635 594.88349136 -1281.47366771 -2131.83937570 850.36570799 -0.06974077 -1368.86580827 682.27563191 2.00632376 44.999993712096 44.999993712096 89.999987424192 -45.098304073838 -4.021980087117 -49.120284160955 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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48.4700 48.5432 48.5959 48.6467 48.6643 48.7303 48.7599 48.8172 48.8785 49.0365 49.0649 49.1256 49.2692 49.3304 49.3659 49.4728 49.8062 50.6147 51.1597 51.3743 52.5170 53.1869 53.6829 54.0037 54.2042 54.8891 55.2645 56.1725 67.8572 68.2268 68.3539 68.6199 68.8330 69.7386 69.9013 70.7019 71.0594 73.5893 73.7845 74.0376 74.1863 74.3809 74.9821 75.0964 75.1768 75.7131 686.6420 688.6817 690.7550 692.0778 693.7388 694.2943 695.2356 696.2380 696.8302 -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 -0.932448 0.466599 0.458530 0.450986 0.467184 0.460540 -0.910183 0.459522 -0.908622 0.459193 0.456192 0.460332 -0.903707 0.468046 -0.946699 0.445185 -0.911748 0.457658 -0.910087 0.462096 0.458390 -0.911559 0.458304 0.461964 -0.927678 0.455747 0.456261 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 8.9324 0.5334 0.5415 0.5490 0.5328 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