Orca 5.0.4 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 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 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 O H H O H H O H H O H H O H H O H H O H H O H 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 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:2.6348,-2.202,-.6541;2.4145,-1.2512,-.6388;1.8717,-2.6378,-1.0848;3.3647,-1.5441,2.6554;1.2968,.6419,2.8171;.5996,-4.0368,-2.494;1.5512,2.6663,-1.7725;.8382,2.4377,-2.3984;-1.1435,-.2969,-4.7838;-.8949,.5855,-4.4377;1.1081,3.2156,-1.0969;-2.0405,-.1826,-5.1132;2.0723,1.0594,2.3742;2.8321,.5032,2.6502;3.9664,-.8427,2.9818;4.6219,-.7527,2.2833;.4269,-3.4749,-1.7321;-.1584,-2.7522,-2.0633;-2.8729,1.8359,-2.17;-2.939,.876,-2.2204;-2.6158,2.0068,-1.2398;-.6644,-.216,-.0711;.2922,.0214,-.1687;-.9199,-.6022,-.9393;-1.611,-4.1173,.175;-.899,-4.0818,-.487;-1.3225,-3.4658,.8433;.8931,3.6116,2.7392;.0313,3.2552,3.0182;1.4564,2.8198,2.6694;2.1779,-2.6678,1.9181;2.378,-2.546,.9516;2.3868,-3.5881,2.1089;-1.8907,2.1332,.3962;-1.2001,2.8155,.2517;-1.4285,1.2715,.2505;-3.4424,-2.7606,-1.3583;-2.8519,-3.2814,-.7683;-3.7841,-3.4031,-1.9871;.1436,3.9835,.1918;.4783,3.9095,1.1209;-.14,4.8968,.0835;-1.2689,-1.5032,-2.3707;-1.3032,-1.1029,-3.2708;-2.1436,-1.9013,-2.1622;1.9046,.4561,-.2761;1.8382,1.2726,-.8293;2.009,.7405,.6609;-1.5844,2.2378,3.1235;-2.3927,2.5036,3.5725;-1.8066,2.1946,2.1676;-.5799,-2.108,1.863;.3621,-2.3713,1.8893;-.6265,-1.4424,1.1371;-.0659,-.0054,3.7036;-.3456,-.7414,3.13;-.7053,.7131,3.5379;-.5717,2.0971,-3.5408;-1.4093,2.0691,-3.0153;-.6693,2.8536,-4.1281; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2360.5571852708 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 2.900e-02 Time for diagonalization 0.031 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.031 sec Total time needed 0.063 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" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:2.6348,-2.202,-.6541;2.4145,-1.2512,-.6388;1.8717,-2.6378,-1.0848;3.3647,-1.5441,2.6554;1.2968,.6419,2.8171;.5996,-4.0368,-2.494;1.5512,2.6663,-1.7725;.8382,2.4377,-2.3984;-1.1435,-.2969,-4.7838;-.8949,.5855,-4.4377;1.1081,3.2156,-1.0969;-2.0405,-.1826,-5.1132;2.0723,1.0594,2.3742;2.8321,.5032,2.6502;3.9664,-.8427,2.9818;4.6219,-.7527,2.2833;.4269,-3.4749,-1.7321;-.1584,-2.7522,-2.0633;-2.8729,1.8359,-2.17;-2.939,.876,-2.2204;-2.6158,2.0068,-1.2398;-.6644,-.216,-.0711;.2922,.0214,-.1687;-.9199,-.6022,-.9393;-1.611,-4.1173,.175;-.899,-4.0818,-.487;-1.3225,-3.4658,.8433;.8931,3.6116,2.7392;.0313,3.2552,3.0182;1.4564,2.8198,2.6694;2.1779,-2.6678,1.9181;2.378,-2.546,.9516;2.3868,-3.5881,2.1089;-1.8907,2.1332,.3962;-1.2001,2.8155,.2517;-1.4285,1.2715,.2505;-3.4424,-2.7606,-1.3583;-2.8519,-3.2814,-.7683;-3.7841,-3.4031,-1.9871;.1436,3.9835,.1918;.4783,3.9095,1.1209;-.14,4.8968,.0835;-1.2689,-1.5032,-2.3707;-1.3032,-1.1029,-3.2708;-2.1436,-1.9013,-2.1622;1.9046,.4561,-.2761;1.8382,1.2726,-.8293;2.009,.7405,.6609;-1.5844,2.2378,3.1235;-2.3927,2.5036,3.5725;-1.8066,2.1946,2.1676;-.5799,-2.108,1.863;.3621,-2.3713,1.8893;-.6265,-1.4424,1.1371;-.0659,-.0054,3.7036;-.3456,-.7414,3.13;-.7053,.7131,3.5379;-.5717,2.0971,-3.5408;-1.4093,2.0691,-3.0153;-.6693,2.8536,-4.1281; 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 4259 GEPOL Volume 2276.1012 GEPOL Surface-area 1732.0871 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [gandullas.ccc.uam.es:715778] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 1.2s -1525.80626899 2360.55718527 -3886.36345426 -6813.94299232 2927.57953806 -0.13435851 -3041.91112261 1516.10485362 2.00639891 99.999981785013 99.999981785013 199.999963570027 -100.214612478890 -8.957488605076 -109.172101083967 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 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AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:2.636,-2.2002,-.6548;2.4122,-1.2503,-.6385;1.8742,-2.6387,-1.0854;3.3637,-1.5446,2.6548;1.2952,.6456,2.8161;.5984,-4.0356,-2.4949;1.5514,2.6655,-1.7712;.8392,2.4375,-2.3984;-1.1456,-.2983,-4.783;-.8952,.584,-4.437;1.1078,3.2153,-1.0964;-2.0428,-.1818,-5.1106;2.073,1.0594,2.3733;2.8308,.5013,2.6519;3.9656,-.8432,2.9809;4.621,-.7525,2.2822;.4286,-3.4735,-1.7323;-.157,-2.7502,-2.0619;-2.8722,1.8389,-2.1697;-2.9413,.8792,-2.2231;-2.6154,2.0064,-1.2386;-.6663,-.2156,-.0702;.2904,.0216,-.1687;-.9226,-.6022,-.938;-1.61,-4.1184,.175;-.8987,-4.0805,-.4878;-1.3235,-3.4657,.8431;.8933,3.6112,2.7399;.0315,3.2539,3.0181;1.4566,2.8197,2.6683;2.1774,-2.6678,1.9174;2.3808,-2.5438,.9518;2.3871,-3.5881,2.1068;-1.8909,2.1344,.3964;-1.1978,2.8142,.2514;-1.4315,1.2708,.2524;-3.4434,-2.7633,-1.3591;-2.8535,-3.279,-.7633;-3.7774,-3.4099,-1.9882;.1447,3.9839,.1924;.4784,3.91,1.122;-.1393,4.897,.0838;-1.2696,-1.5023,-2.3697;-1.3044,-1.1021,-3.2696;-2.1423,-1.9068,-2.1632;1.9027,.455,-.2759;1.8384,1.2717,-.8293;2.0098,.7389,.6611;-1.5847,2.2368,3.123;-2.3915,2.5051,3.5733;-1.8075,2.1985,2.167;-.5798,-2.1083,1.8626;.3624,-2.3711,1.886;-.6291,-1.4412,1.1379;-.0651,-.0051,3.7022;-.3455,-.7428,3.131;-.7056,.7123,3.5363;-.5703,2.0959,-3.5392;-1.4106,2.0735,-3.0177;-.6617,2.8508,-4.1301; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2360.6698267940 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 2.900e-02 Time for diagonalization 0.033 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.036 sec Total time needed 0.070 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" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:2.636,-2.2002,-.6548;2.4122,-1.2503,-.6385;1.8742,-2.6387,-1.0854;3.3637,-1.5446,2.6548;1.2952,.6456,2.8161;.5984,-4.0356,-2.4949;1.5514,2.6655,-1.7712;.8392,2.4375,-2.3984;-1.1456,-.2983,-4.783;-.8952,.584,-4.437;1.1078,3.2153,-1.0964;-2.0428,-.1818,-5.1106;2.073,1.0594,2.3733;2.8308,.5013,2.6519;3.9656,-.8432,2.9809;4.621,-.7525,2.2822;.4286,-3.4735,-1.7323;-.157,-2.7502,-2.0619;-2.8722,1.8389,-2.1697;-2.9413,.8792,-2.2231;-2.6154,2.0064,-1.2386;-.6663,-.2156,-.0702;.2904,.0216,-.1687;-.9226,-.6022,-.938;-1.61,-4.1184,.175;-.8987,-4.0805,-.4878;-1.3235,-3.4657,.8431;.8933,3.6112,2.7399;.0315,3.2539,3.0181;1.4566,2.8197,2.6683;2.1774,-2.6678,1.9174;2.3808,-2.5438,.9518;2.3871,-3.5881,2.1068;-1.8909,2.1344,.3964;-1.1978,2.8142,.2514;-1.4315,1.2708,.2524;-3.4434,-2.7633,-1.3591;-2.8535,-3.279,-.7633;-3.7774,-3.4099,-1.9882;.1447,3.9839,.1924;.4784,3.91,1.122;-.1393,4.897,.0838;-1.2696,-1.5023,-2.3697;-1.3044,-1.1021,-3.2696;-2.1423,-1.9068,-2.1632;1.9027,.455,-.2759;1.8384,1.2717,-.8293;2.0098,.7389,.6611;-1.5847,2.2368,3.123;-2.3915,2.5051,3.5733;-1.8075,2.1985,2.167;-.5798,-2.1083,1.8626;.3624,-2.3711,1.886;-.6291,-1.4412,1.1379;-.0651,-.0051,3.7022;-.3455,-.7428,3.131;-.7056,.7123,3.5363;-.5703,2.0959,-3.5392;-1.4106,2.0735,-3.0177;-.6617,2.8508,-4.1301; 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 4259 GEPOL Volume 2276.2623 GEPOL Surface-area 1732.0864 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [gandullas.ccc.uam.es:715921] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 1.2s -1525.80629936 2360.66982679 -3886.47612615 -6814.17773528 2927.70160913 -0.13434414 -3041.90286348 1516.09656413 2.00640443 99.999980626779 99.999980626779 199.999961253558 -100.213769025720 -8.957502297001 -109.171271322722 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 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16 25 17 42 18 19 18 20 18 58 20 33 21 22 21 23 21 35 21 53 22 45 23 42 24 25 24 26 24 37 26 51 27 28 27 29 27 40 28 48 30 31 30 32 30 52 33 34 33 35 33 50 34 39 36 37 36 38 36 44 39 40 39 41 42 43 42 44 45 46 45 47 48 49 48 50 48 56 51 52 51 53 51 55 54 55 54 56 57 58 57 59 -0.029278468 -1525.634081874347 -2.13575 -0.29580 -2.43156 0.12570 0.35241 0.47812 -3.51382 -0.56924 -4.08305 4.77623 12.14022 Orca 5.0.4 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 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 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 O H H O H H O H H O H H O H H O H H O H H O H 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 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:2.6367,-2.1992,-.6552;2.414,-1.2489,-.6379;1.8743,-2.6365,-1.086;3.3632,-1.5448,2.6541;1.296,.6437,2.817;.5989,-4.035,-2.4947;1.5517,2.6648,-1.771;.839,2.4364,-2.3975;-1.147,-.2989,-4.7821;-.8963,.5834,-4.4364;1.1084,3.2144,-1.0957;-2.0445,-.1818,-5.109;2.0724,1.0592,2.3734;2.8316,.5017,2.6496;3.9645,-.8431,2.9803;4.6206,-.7524,2.2821;.4294,-3.4729,-1.7321;-.1569,-2.75,-2.0615;-2.8718,1.8415,-2.1707;-2.9413,.8819,-2.2238;-2.6147,2.0095,-1.2397;-.6676,-.2155,-.07;.2893,.0214,-.168;-.9236,-.6022,-.9378;-1.609,-4.1186,.1758;-.8978,-4.0811,-.4871;-1.3223,-3.466,.8439;.8934,3.611,2.7398;.0317,3.254,3.0184;1.4568,2.8195,2.6691;2.1774,-2.6675,1.9167;2.3784,-2.5446,.9505;2.387,-3.5878,2.1062;-1.8915,2.1343,.3962;-1.1999,2.8159,.2524;-1.4299,1.2719,.2516;-3.4426,-2.7661,-1.3584;-2.852,-3.2841,-.7655;-3.7768,-3.4107,-1.9896;.145,3.9835,.1924;.4793,3.9094,1.1218;-.1383,4.8969,.0839;-1.2702,-1.5029,-2.369;-1.3052,-1.1033,-3.2692;-2.1435,-1.9052,-2.161;1.9015,.4544,-.2755;1.8376,1.2708,-.8294;2.0075,.7387,.6615;-1.5845,2.2379,3.1227;-2.3915,2.5059,3.5728;-1.808,2.1961,2.1669;-.5802,-2.1079,1.8622;.362,-2.371,1.8875;-.6281,-1.4414,1.1368;-.0656,-.0047,3.7017;-.3459,-.7418,3.1297;-.7057,.7131,3.536;-.5687,2.0953,-3.5399;-1.4077,2.0732,-3.0162;-.6605,2.8507,-4.1301; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2360.7775279700 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 2.898e-02 Time for diagonalization 0.032 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.033 sec Total time needed 0.066 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" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:2.6367,-2.1992,-.6552;2.414,-1.2489,-.6379;1.8743,-2.6365,-1.086;3.3632,-1.5448,2.6541;1.296,.6437,2.817;.5989,-4.035,-2.4947;1.5517,2.6648,-1.771;.839,2.4364,-2.3975;-1.147,-.2989,-4.7821;-.8963,.5834,-4.4364;1.1084,3.2144,-1.0957;-2.0445,-.1818,-5.109;2.0724,1.0592,2.3734;2.8316,.5017,2.6496;3.9645,-.8431,2.9803;4.6206,-.7524,2.2821;.4294,-3.4729,-1.7321;-.1569,-2.75,-2.0615;-2.8718,1.8415,-2.1707;-2.9413,.8819,-2.2238;-2.6147,2.0095,-1.2397;-.6676,-.2155,-.07;.2893,.0214,-.168;-.9236,-.6022,-.9378;-1.609,-4.1186,.1758;-.8978,-4.0811,-.4871;-1.3223,-3.466,.8439;.8934,3.611,2.7398;.0317,3.254,3.0184;1.4568,2.8195,2.6691;2.1774,-2.6675,1.9167;2.3784,-2.5446,.9505;2.387,-3.5878,2.1062;-1.8915,2.1343,.3962;-1.1999,2.8159,.2524;-1.4299,1.2719,.2516;-3.4426,-2.7661,-1.3584;-2.852,-3.2841,-.7655;-3.7768,-3.4107,-1.9896;.145,3.9835,.1924;.4793,3.9094,1.1218;-.1383,4.8969,.0839;-1.2702,-1.5029,-2.369;-1.3052,-1.1033,-3.2692;-2.1435,-1.9052,-2.161;1.9015,.4544,-.2755;1.8376,1.2708,-.8294;2.0075,.7387,.6615;-1.5845,2.2379,3.1227;-2.3915,2.5059,3.5728;-1.808,2.1961,2.1669;-.5802,-2.1079,1.8622;.362,-2.371,1.8875;-.6281,-1.4414,1.1368;-.0656,-.0047,3.7017;-.3459,-.7418,3.1297;-.7057,.7131,3.536;-.5687,2.0953,-3.5399;-1.4077,2.0732,-3.0162;-.6605,2.8507,-4.1301; 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 4260 GEPOL Volume 2276.1232 GEPOL Surface-area 1731.8671 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [gandullas.ccc.uam.es:716074] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 1.1s -1525.80633144 2360.77752797 -3886.58385941 -6814.39092256 2927.80706315 -0.13439063 -3041.90487382 1516.09854238 2.00640314 99.999981834084 99.999981834084 199.999963668168 -100.213934417979 -8.957568985999 -109.171503403978 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 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AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:2.6378,-2.1971,-.656;2.4138,-1.2469,-.6387;1.8758,-2.6354,-1.0865;3.3619,-1.5451,2.6532;1.2955,.6428,2.8155;.5994,-4.0336,-2.4944;1.5524,2.6636,-1.7702;.8396,2.4351,-2.3966;-1.1492,-.2993,-4.7802;-.8981,.5828,-4.4346;1.1093,3.2135,-1.0949;-2.047,-.1816,-5.1065;2.0726,1.0585,2.373;2.8313,.5006,2.65;3.9637,-.8437,2.9794;4.619,-.7523,2.2806;.4301,-3.4718,-1.7315;-.1559,-2.7487,-2.0609;-2.8714,1.8462,-2.1719;-2.9409,.8867,-2.2256;-2.6139,2.0138,-1.2409;-.6701,-.2151,-.069;.2868,.0221,-.1668;-.9258,-.602,-.9368;-1.6079,-4.1185,.1767;-.8965,-4.0819,-.4859;-1.3202,-3.4667,.8452;.8937,3.6105,2.7404;.0319,3.2531,3.0185;1.4572,2.8191,2.6691;2.1769,-2.6673,1.915;2.3794,-2.5437,.9492;2.3866,-3.5878,2.104;-1.8918,2.1359,.3958;-1.1984,2.8154,.251;-1.4325,1.2721,.252;-3.4413,-2.7711,-1.3602;-2.8506,-3.2874,-.766;-3.7741,-3.4177,-1.9899;.1466,3.9835,.1928;.48,3.9096,1.1225;-.1376,4.8966,.0841;-1.2715,-1.5033,-2.3674;-1.3063,-1.1039,-3.2678;-2.1444,-1.9062,-2.1597;1.899,.4534,-.2749;1.8355,1.2701,-.8284;2.0063,.737,.6623;-1.5849,2.2381,3.1224;-2.3914,2.5068,3.5729;-1.808,2.1986,2.1664;-.5805,-2.1076,1.8622;.3617,-2.3706,1.8861;-.6296,-1.4409,1.1371;-.0655,-.0038,3.7007;-.3453,-.7412,3.1289;-.7063,.7134,3.535;-.5663,2.0947,-3.5399;-1.4055,2.0734,-3.0165;-.6567,2.8497,-4.1306; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2360.9591353087 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 2.896e-02 Time for diagonalization 0.032 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.031 sec Total time needed 0.063 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" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:2.6378,-2.1971,-.656;2.4138,-1.2469,-.6387;1.8758,-2.6354,-1.0865;3.3619,-1.5451,2.6532;1.2955,.6428,2.8155;.5994,-4.0336,-2.4944;1.5524,2.6636,-1.7702;.8396,2.4351,-2.3966;-1.1492,-.2993,-4.7802;-.8981,.5828,-4.4346;1.1093,3.2135,-1.0949;-2.047,-.1816,-5.1065;2.0726,1.0585,2.373;2.8313,.5006,2.65;3.9637,-.8437,2.9794;4.619,-.7523,2.2806;.4301,-3.4718,-1.7315;-.1559,-2.7487,-2.0609;-2.8714,1.8462,-2.1719;-2.9409,.8867,-2.2256;-2.6139,2.0138,-1.2409;-.6701,-.2151,-.069;.2868,.0221,-.1668;-.9258,-.602,-.9368;-1.6079,-4.1185,.1767;-.8965,-4.0819,-.4859;-1.3202,-3.4667,.8452;.8937,3.6105,2.7404;.0319,3.2531,3.0185;1.4572,2.8191,2.6691;2.1769,-2.6673,1.915;2.3794,-2.5437,.9492;2.3866,-3.5878,2.104;-1.8918,2.1359,.3958;-1.1984,2.8154,.251;-1.4325,1.2721,.252;-3.4413,-2.7711,-1.3602;-2.8506,-3.2874,-.766;-3.7741,-3.4177,-1.9899;.1466,3.9835,.1928;.48,3.9096,1.1225;-.1376,4.8966,.0841;-1.2715,-1.5033,-2.3674;-1.3063,-1.1039,-3.2678;-2.1444,-1.9062,-2.1597;1.899,.4534,-.2749;1.8355,1.2701,-.8284;2.0063,.737,.6623;-1.5849,2.2381,3.1224;-2.3914,2.5068,3.5729;-1.808,2.1986,2.1664;-.5805,-2.1076,1.8622;.3617,-2.3706,1.8861;-.6296,-1.4409,1.1371;-.0655,-.0038,3.7007;-.3453,-.7412,3.1289;-.7063,.7134,3.535;-.5663,2.0947,-3.5399;-1.4055,2.0734,-3.0165;-.6567,2.8497,-4.1306; 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 4260 GEPOL Volume 2275.8517 GEPOL Surface-area 1731.4587 Calculating surface distance matrix done! 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AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:2.6378,-2.1971,-.656;2.4138,-1.2469,-.6387;1.8758,-2.6354,-1.0865;3.3619,-1.5451,2.6532;1.2955,.6428,2.8155;.5994,-4.0336,-2.4944;1.5524,2.6636,-1.7702;.8396,2.4351,-2.3966;-1.1492,-.2993,-4.7802;-.8981,.5828,-4.4346;1.1093,3.2135,-1.0949;-2.047,-.1816,-5.1065;2.0726,1.0585,2.373;2.8313,.5006,2.65;3.9637,-.8437,2.9794;4.619,-.7523,2.2806;.4301,-3.4718,-1.7315;-.1559,-2.7487,-2.0609;-2.8714,1.8462,-2.1719;-2.9409,.8867,-2.2256;-2.6139,2.0138,-1.2409;-.6701,-.2151,-.069;.2868,.0221,-.1668;-.9258,-.602,-.9368;-1.6079,-4.1185,.1767;-.8965,-4.0819,-.4859;-1.3202,-3.4667,.8452;.8937,3.6105,2.7404;.0319,3.2531,3.0185;1.4572,2.8191,2.6691;2.1769,-2.6673,1.915;2.3794,-2.5437,.9492;2.3866,-3.5878,2.104;-1.8918,2.1359,.3958;-1.1984,2.8154,.251;-1.4325,1.2721,.252;-3.4413,-2.7711,-1.3602;-2.8506,-3.2874,-.766;-3.7741,-3.4177,-1.9899;.1466,3.9835,.1928;.48,3.9096,1.1225;-.1376,4.8966,.0841;-1.2715,-1.5033,-2.3674;-1.3063,-1.1039,-3.2678;-2.1444,-1.9062,-2.1597;1.899,.4534,-.2749;1.8355,1.2701,-.8284;2.0063,.737,.6623;-1.5849,2.2381,3.1224;-2.3914,2.5068,3.5729;-1.808,2.1986,2.1664;-.5805,-2.1076,1.8622;.3617,-2.3706,1.8861;-.6296,-1.4409,1.1371;-.0655,-.0038,3.7007;-.3453,-.7412,3.1289;-.7063,.7134,3.535;-.5663,2.0947,-3.5399;-1.4055,2.0734,-3.0165;-.6567,2.8497,-4.1306; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2360.9591353087 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 2.896e-02 Time for diagonalization 0.033 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.064 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" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:2.6378,-2.1971,-.656;2.4138,-1.2469,-.6387;1.8758,-2.6354,-1.0865;3.3619,-1.5451,2.6532;1.2955,.6428,2.8155;.5994,-4.0336,-2.4944;1.5524,2.6636,-1.7702;.8396,2.4351,-2.3966;-1.1492,-.2993,-4.7802;-.8981,.5828,-4.4346;1.1093,3.2135,-1.0949;-2.047,-.1816,-5.1065;2.0726,1.0585,2.373;2.8313,.5006,2.65;3.9637,-.8437,2.9794;4.619,-.7523,2.2806;.4301,-3.4718,-1.7315;-.1559,-2.7487,-2.0609;-2.8714,1.8462,-2.1719;-2.9409,.8867,-2.2256;-2.6139,2.0138,-1.2409;-.6701,-.2151,-.069;.2868,.0221,-.1668;-.9258,-.602,-.9368;-1.6079,-4.1185,.1767;-.8965,-4.0819,-.4859;-1.3202,-3.4667,.8452;.8937,3.6105,2.7404;.0319,3.2531,3.0185;1.4572,2.8191,2.6691;2.1769,-2.6673,1.915;2.3794,-2.5437,.9492;2.3866,-3.5878,2.104;-1.8918,2.1359,.3958;-1.1984,2.8154,.251;-1.4325,1.2721,.252;-3.4413,-2.7711,-1.3602;-2.8506,-3.2874,-.766;-3.7741,-3.4177,-1.9899;.1466,3.9835,.1928;.48,3.9096,1.1225;-.1376,4.8966,.0841;-1.2715,-1.5033,-2.3674;-1.3063,-1.1039,-3.2678;-2.1444,-1.9062,-2.1597;1.899,.4534,-.2749;1.8355,1.2701,-.8284;2.0063,.737,.6623;-1.5849,2.2381,3.1224;-2.3914,2.5068,3.5729;-1.808,2.1986,2.1664;-.5805,-2.1076,1.8622;.3617,-2.3706,1.8861;-.6296,-1.4409,1.1371;-.0655,-.0038,3.7007;-.3453,-.7412,3.1289;-.7063,.7134,3.535;-.5663,2.0947,-3.5399;-1.4055,2.0734,-3.0165;-.6567,2.8497,-4.1306; 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 4260 GEPOL Volume 2275.8517 GEPOL Surface-area 1731.4587 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [gandullas.ccc.uam.es:716354] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found Overall time for CPCM initialization 1.1s -1525.80638766 2360.95913531 -3886.76552297 -6814.74860449 2927.98308152 -0.13439724 -3041.90710881 1516.10072115 2.00640173 99.999981248530 99.999981248530 199.999962497060 -100.214286013214 -8.957698354053 -109.171984367267 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 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