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:1.4459,-.2694,1.7236;1.9367,.2662,1.0587;2.0519,-.3901,2.4616;-3.3001,-.0866,.3901;-1.3499,-1.4512,1.0139;1.3191,-.7432,-1.3082;2.6412,1.41,-.0468;2.8236,.9762,-.8862;.2254,2.6714,-.3213;-.1336,2.3816,.5541;1.8376,1.9467,-.2124;.1415,3.63,-.3402;-.6705,-2.1099,1.2599;.1305,-1.5735,1.3939;-2.3415,-.0634,.4659;-1.9953,.2201,-.4196;.817,-1.029,-2.08;.4083,-1.8801,-1.794;-1.2297,.7805,-1.8108;-.7642,1.5399,-1.4147;-.5191,.118,-1.9599;-.3567,-3.279,-1.1385;-.4721,-2.9073,-.2299;-1.239,-3.2491,-1.5221;-.6719,1.593,1.981;.0681,.96,2.0477;-1.3833,1.0677,1.5685; 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 610.8530045942 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 3.265e-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:1.4459,-.2694,1.7236;1.9367,.2662,1.0587;2.0519,-.3901,2.4616;-3.3001,-.0866,.3901;-1.3499,-1.4512,1.0139;1.3191,-.7432,-1.3082;2.6412,1.41,-.0468;2.8236,.9762,-.8862;.2254,2.6714,-.3213;-.1336,2.3816,.5541;1.8376,1.9467,-.2124;.1415,3.63,-.3402;-.6705,-2.1099,1.2599;.1305,-1.5735,1.3939;-2.3415,-.0634,.4659;-1.9953,.2201,-.4196;.817,-1.029,-2.08;.4083,-1.8801,-1.794;-1.2297,.7805,-1.8108;-.7642,1.5399,-1.4147;-.5191,.118,-1.9599;-.3567,-3.279,-1.1385;-.4721,-2.9073,-.2299;-1.239,-3.2491,-1.5221;-.6719,1.593,1.981;.0681,.96,2.0477;-1.3833,1.0677,1.5685; 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 1043.3698 GEPOL Surface-area 829.1029 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59277925 610.85300459 -1297.44578385 -2163.19682418 865.75104033 -0.07488044 -1368.85775236 682.26497310 2.00634329 45.000100066442 45.000100066442 90.000200132883 -45.098566067253 -4.022959789717 -49.121525856970 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 -530.3390 -530.2670 -530.2220 -530.1947 -529.9927 -529.9882 -529.9339 -529.8648 -529.8106 -30.5775 -30.3286 -30.2383 -30.1456 -29.9674 -29.8881 -29.7047 -29.4937 -29.4165 -16.3128 -16.1510 -16.0590 -15.8831 -15.7979 -15.7687 -15.6726 -15.6294 -15.5746 -13.6299 -13.0189 -12.7682 -12.5398 -12.3395 -12.0411 -11.9289 -11.7959 -11.2754 -10.1986 -10.1866 -10.1253 -10.0880 -9.9387 -9.9102 -9.8680 -9.7664 -9.7335 2.5136 3.9780 4.2290 4.4755 4.9559 6.0689 6.4258 6.5663 7.2216 7.9660 8.4131 8.7174 8.8772 9.2995 9.4381 9.5615 9.9226 10.0192 21.9867 22.4179 22.5669 23.3680 23.7086 23.8070 24.0281 24.4862 24.8880 25.0525 25.1252 25.4600 25.8114 26.0997 26.3837 26.7201 27.0429 27.5647 27.7799 28.1334 28.3686 28.5758 28.6301 29.5447 29.9059 30.2061 31.0679 31.3544 31.5974 31.7677 32.2396 32.4518 32.9015 33.1092 33.3598 33.6088 33.7964 34.3230 35.1915 35.3945 36.9220 37.8525 38.6048 39.5163 39.9659 46.0735 47.3147 47.8590 48.1973 48.2872 48.3101 48.4053 48.4219 48.5156 48.5329 48.5774 48.6273 48.6694 48.7732 48.8593 48.8856 48.9377 48.9715 49.0268 49.0947 49.2810 49.3148 49.4266 49.5678 50.0084 50.5406 51.4369 52.7190 53.1920 53.7347 54.0016 54.2802 54.4347 54.7014 55.0628 55.4860 67.9971 68.3795 68.6719 68.8348 69.4337 69.6204 70.0907 70.4339 70.7192 73.5412 74.2363 74.5069 74.6478 74.9174 74.9932 75.4000 75.6424 75.8847 686.2154 689.1344 690.8370 692.6553 694.1682 694.7528 695.8597 696.2314 696.5486 -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 -0.900493 0.470141 0.467022 0.468026 0.456350 0.448965 -0.910298 0.464668 -0.897397 0.465738 0.463286 0.470295 -0.943351 0.454999 -0.904070 0.465685 -0.921161 0.456775 -0.946551 0.452081 0.451368 -0.918915 0.459996 0.456372 -0.935889 0.451314 0.455042 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 8.9005 0.5299 0.5330 0.5320 0.5436 0.5510 8.9103 0.5353 8.8974 0.5343 0.5367 0.5297 8.9434 0.5450 8.9041 0.5343 8.9212 0.5432 8.9466 0.5479 0.5486 8.9189 0.5400 0.5436 8.9359 0.5487 0.5450 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 -0.9005 0.4701 0.4670 0.4680 0.4564 0.4490 -0.9103 0.4647 -0.8974 0.4657 0.4633 0.4703 -0.9434 0.4550 -0.9041 0.4657 -0.9212 0.4568 -0.9466 0.4521 0.4514 -0.9189 0.4600 0.4564 -0.9359 0.4513 0.4550 1.6775 0.8039 0.7666 0.7665 0.8157 0.7925 1.6391 0.7706 1.6889 0.8086 0.8087 0.7644 1.6019 0.8126 1.6771 0.8107 1.6153 0.8211 1.5974 0.8167 0.8242 1.6237 0.8170 0.7759 1.6107 0.8181 0.8148 1.6775 0.8039 0.7666 0.7665 0.8157 0.7925 1.6391 0.7706 1.6889 0.8086 0.8087 0.7644 1.6019 0.8126 1.6771 0.8107 1.6153 0.8211 1.5974 0.8167 0.8242 1.6237 0.8170 0.7759 1.6107 0.8181 0.8148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6414 0.7654 0.1082 0.1225 0.1581 0.7634 0.6823 0.1311 0.7658 0.7672 0.6678 0.6284 0.1402 0.7620 0.1194 0.1767 0.7035 0.1690 0.6221 0.1213 0.1841 0.6543 0.1572 0.1675 0.6972 0.6687 0.6462 0.7767 0.6955 0.6934 0 1 0 2 0 13 0 25 1 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 10 8 11 8 19 9 24 12 13 12 22 14 15 14 26 15 18 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010788812 -686.523173636733 -0.13141 0.13124 -0.00017 1.17951 0.22646 1.40598 0.27916 0.09427 0.37343 1.45472 3.69761 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:1.4474,-.2697,1.7248;1.9385,.2665,1.0605;2.0527,-.3906,2.4626;-3.301,-.0865,.392;-1.3502,-1.4522,1.0124;1.3202,-.7407,-1.3132;2.6423,1.4119,-.0448;2.83,.9793,-.8836;.2256,2.671,-.3221;-.1323,2.3817,.5536;1.8374,1.9458,-.2141;.1436,3.6298,-.3401;-.6707,-2.1101,1.2602;.1299,-1.5729,1.3926;-2.3421,-.0642,.4659;-1.9979,.2206,-.4197;.8151,-1.0293,-2.0802;.4088,-1.8789,-1.7895;-1.2321,.7813,-1.8124;-.7659,1.5399,-1.4158;-.5218,.1186,-1.961;-.3567,-3.2803,-1.1377;-.4759,-2.9089,-.2296;-1.238,-3.2533,-1.5235;-.6723,1.5928,1.9812;.0681,.9605,2.0481;-1.3829,1.0671,1.568; 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 610.6894729636 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 3.270e-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 0.023 sec Total time needed 0.034 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:1.4474,-.2697,1.7248;1.9385,.2665,1.0605;2.0527,-.3906,2.4626;-3.301,-.0865,.392;-1.3502,-1.4522,1.0124;1.3202,-.7407,-1.3132;2.6423,1.4119,-.0448;2.83,.9793,-.8836;.2256,2.671,-.3221;-.1323,2.3817,.5536;1.8374,1.9458,-.2141;.1436,3.6298,-.3401;-.6707,-2.1101,1.2602;.1299,-1.5729,1.3926;-2.3421,-.0642,.4659;-1.9979,.2206,-.4197;.8151,-1.0293,-2.0802;.4088,-1.8789,-1.7895;-1.2321,.7813,-1.8124;-.7659,1.5399,-1.4158;-.5218,.1186,-1.961;-.3567,-3.2803,-1.1377;-.4759,-2.9089,-.2296;-1.238,-3.2533,-1.5235;-.6723,1.5928,1.9812;.0681,.9605,2.0481;-1.3829,1.0671,1.568; 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 1960 GEPOL Volume 1043.4078 GEPOL Surface-area 829.3424 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59267398 610.68947296 -1297.28214694 -2162.87061656 865.58846961 -0.07492992 -1368.86378504 682.27111106 2.00633408 45.000101044132 45.000101044132 90.000202088263 -45.099447461017 -4.022931818927 -49.122379279944 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 -530.3409 -530.2672 -530.2240 -530.1836 -529.9885 -529.9866 -529.9346 -529.8649 -529.8120 -30.5778 -30.3307 -30.2399 -30.1504 -29.9675 -29.8921 -29.7067 -29.4980 -29.4212 -16.3123 -16.1516 -16.0596 -15.8823 -15.8003 -15.7700 -15.6809 -15.6296 -15.5746 -13.6287 -13.0195 -12.7672 -12.5398 -12.3401 -12.0412 -11.9286 -11.7980 -11.2779 -10.1997 -10.1874 -10.1266 -10.0847 -9.9409 -9.9122 -9.8703 -9.7676 -9.7349 2.5157 3.9771 4.2298 4.4773 4.9550 6.0652 6.4263 6.5668 7.2237 7.9673 8.4195 8.7161 8.8751 9.2983 9.4317 9.5584 9.9261 10.0146 21.9958 22.4192 22.5767 23.3693 23.7125 23.8082 24.0301 24.4886 24.8864 25.0574 25.1319 25.4632 25.8168 26.1035 26.3905 26.7270 27.0511 27.5696 27.7776 28.1317 28.3645 28.5748 28.6309 29.5447 29.8987 30.2052 31.0587 31.3504 31.5959 31.7606 32.2294 32.4563 32.9008 33.1145 33.3460 33.6094 33.7919 34.3130 35.1912 35.3850 36.9235 37.8551 38.5942 39.5210 39.9628 46.0658 47.3098 47.8583 48.1951 48.2872 48.3068 48.4024 48.4217 48.5161 48.5321 48.5756 48.6236 48.6667 48.7728 48.8540 48.8830 48.9364 48.9706 49.0259 49.0977 49.2786 49.3143 49.4239 49.5664 50.0084 50.5434 51.4503 52.7243 53.1906 53.7375 54.0043 54.2849 54.4401 54.7017 55.0628 55.4906 68.0167 68.4175 68.6817 68.8464 69.4395 69.6214 70.0903 70.4357 70.7233 73.5365 74.2242 74.4987 74.6443 74.8993 74.9927 75.3812 75.6456 75.8961 686.2154 689.1359 690.8365 692.6499 694.1674 694.7520 695.8564 696.2226 696.5382 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 -0.900550 0.470027 0.466944 0.468090 0.456403 0.448997 -0.910258 0.464637 -0.897310 0.465710 0.463272 0.470338 -0.943280 0.454896 -0.903924 0.465684 -0.921246 0.456734 -0.946426 0.452057 0.451377 -0.918950 0.460033 0.456337 -0.935838 0.451240 0.455007 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 8.9005 0.5300 0.5331 0.5319 0.5436 0.5510 8.9103 0.5354 8.8973 0.5343 0.5367 0.5297 8.9433 0.5451 8.9039 0.5343 8.9212 0.5433 8.9464 0.5479 0.5486 8.9189 0.5400 0.5437 8.9358 0.5488 0.5450 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 -0.9005 0.4700 0.4669 0.4681 0.4564 0.4490 -0.9103 0.4646 -0.8973 0.4657 0.4633 0.4703 -0.9433 0.4549 -0.9039 0.4657 -0.9212 0.4567 -0.9464 0.4521 0.4514 -0.9189 0.4600 0.4563 -0.9358 0.4512 0.4550 1.6773 0.8040 0.7667 0.7664 0.8156 0.7924 1.6391 0.7706 1.6889 0.8086 0.8087 0.7644 1.6019 0.8127 1.6773 0.8107 1.6150 0.8212 1.5975 0.8167 0.8242 1.6235 0.8169 0.7760 1.6107 0.8181 0.8148 1.6773 0.8040 0.7667 0.7664 0.8156 0.7924 1.6391 0.7706 1.6889 0.8086 0.8087 0.7644 1.6019 0.8127 1.6773 0.8107 1.6150 0.8212 1.5975 0.8167 0.8242 1.6235 0.8169 0.7760 1.6107 0.8181 0.8148 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6416 0.7655 0.1081 0.1223 0.1581 0.7634 0.6823 0.1310 0.7660 0.7673 0.6678 0.6287 0.1402 0.7620 0.1191 0.1764 0.7038 0.1689 0.6224 0.1212 0.1838 0.6545 0.1568 0.1673 0.6975 0.6690 0.6462 0.7768 0.6958 0.6934 0 1 0 2 0 13 0 25 1 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 10 8 11 8 19 9 24 12 13 12 22 14 15 14 26 15 18 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010780931 -686.523145142095 -0.12471 0.13007 0.00535 1.18121 0.22754 1.40875 0.27450 0.09402 0.36853 1.45617 3.70128 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:1.4504,-.2704,1.7264;1.9421,.2671,1.0634;2.0548,-.3912,2.4645;-3.303,-.0861,.3941;-1.3515,-1.4521,1.0123;1.3197,-.7387,-1.3158;2.6467,1.4138,-.0413;2.8341,.9835,-.8812;.2284,2.6695,-.3245;-.1325,2.3808,.5496;1.8419,1.9487,-.2094;.1476,3.6283,-.3421;-.6722,-2.1108,1.2585;.128,-1.5738,1.3931;-2.3439,-.0642,.4664;-2.0014,.2187,-.4199;.8139,-1.028,-2.0806;.4059,-1.8756,-1.789;-1.2369,.7828,-1.8158;-.7703,1.5408,-1.4189;-.5263,.1205,-1.9641;-.3562,-3.2838,-1.1382;-.4733,-2.9123,-.2301;-1.2384,-3.2587,-1.5216;-.6723,1.5929,1.9811;.0676,.9607,2.0493;-1.3826,1.0667,1.5681; 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 610.3230771578 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 3.283e-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 0.012 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:1.4504,-.2704,1.7264;1.9421,.2671,1.0634;2.0548,-.3912,2.4645;-3.303,-.0861,.3941;-1.3515,-1.4521,1.0123;1.3197,-.7387,-1.3158;2.6467,1.4138,-.0413;2.8341,.9835,-.8812;.2284,2.6695,-.3245;-.1325,2.3808,.5496;1.8419,1.9487,-.2094;.1476,3.6283,-.3421;-.6722,-2.1108,1.2585;.128,-1.5738,1.3931;-2.3439,-.0642,.4664;-2.0014,.2187,-.4199;.8139,-1.028,-2.0806;.4059,-1.8756,-1.789;-1.2369,.7828,-1.8158;-.7703,1.5408,-1.4189;-.5263,.1205,-1.9641;-.3562,-3.2838,-1.1382;-.4733,-2.9123,-.2301;-1.2384,-3.2587,-1.5216;-.6723,1.5929,1.9811;.0676,.9607,2.0493;-1.3826,1.0667,1.5681; 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 1962 GEPOL Volume 1043.8552 GEPOL Surface-area 830.0728 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59253512 610.32307716 -1296.91561228 -2162.13722845 865.22161617 -0.07492160 -1368.86741134 682.27487622 2.00632833 45.000101037061 45.000101037061 90.000202074122 -45.099888185346 -4.022757384457 -49.122645569803 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 -530.3433 -530.2621 -530.2293 -530.1838 -529.9857 -529.9832 -529.9346 -529.8678 -529.8152 -30.5774 -30.3326 -30.2393 -30.1538 -29.9682 -29.8954 -29.7090 -29.5021 -29.4281 -16.3091 -16.1529 -16.0583 -15.8855 -15.8020 -15.7699 -15.6894 -15.6281 -15.5741 -13.6255 -13.0189 -12.7686 -12.5369 -12.3403 -12.0409 -11.9304 -11.8002 -11.2811 -10.2014 -10.1867 -10.1289 -10.0840 -9.9411 -9.9138 -9.8732 -9.7704 -9.7363 2.5157 3.9752 4.2290 4.4766 4.9541 6.0573 6.4227 6.5625 7.2225 7.9653 8.4156 8.7068 8.8638 9.2937 9.4237 9.5496 9.9196 10.0018 22.0069 22.4274 22.5832 23.3690 23.7157 23.8129 24.0306 24.4880 24.8880 25.0674 25.1411 25.4698 25.8186 26.1082 26.4034 26.7296 27.0594 27.5762 27.7740 28.1341 28.3585 28.5694 28.6258 29.5378 29.8829 30.1997 31.0525 31.3472 31.5821 31.7447 32.2074 32.4474 32.8973 33.1096 33.3246 33.6041 33.7889 34.2950 35.1808 35.3786 36.9239 37.8509 38.5890 39.5121 39.9650 46.0575 47.3053 47.8570 48.1887 48.2857 48.3024 48.4000 48.4204 48.5144 48.5314 48.5734 48.6215 48.6645 48.7732 48.8474 48.8837 48.9368 48.9696 49.0245 49.0951 49.2767 49.3139 49.4211 49.5688 50.0075 50.5447 51.4615 52.7247 53.1989 53.7503 53.9900 54.2967 54.4444 54.7017 55.0672 55.4903 68.0091 68.4260 68.6711 68.8313 69.4244 69.6053 70.0720 70.4283 70.6999 73.5259 74.2182 74.4880 74.6350 74.8781 74.9762 75.3763 75.5996 75.8772 686.2114 689.1284 690.8135 692.6361 694.1545 694.7354 695.8371 696.1885 696.5113 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 -0.900640 0.469807 0.466806 0.468214 0.456448 0.449164 -0.910366 0.464640 -0.897059 0.465619 0.463198 0.470328 -0.943063 0.454753 -0.903640 0.465632 -0.921131 0.456544 -0.946061 0.451939 0.451301 -0.919062 0.460011 0.456261 -0.935724 0.451065 0.455017 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 8.9006 0.5302 0.5332 0.5318 0.5436 0.5508 8.9104 0.5354 8.8971 0.5344 0.5368 0.5297 8.9431 0.5452 8.9036 0.5344 8.9211 0.5435 8.9461 0.5481 0.5487 8.9191 0.5400 0.5437 8.9357 0.5489 0.5450 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 -0.9006 0.4698 0.4668 0.4682 0.4564 0.4492 -0.9104 0.4646 -0.8971 0.4656 0.4632 0.4703 -0.9431 0.4548 -0.9036 0.4656 -0.9211 0.4565 -0.9461 0.4519 0.4513 -0.9191 0.4600 0.4563 -0.9357 0.4511 0.4550 1.6767 0.8042 0.7668 0.7663 0.8156 0.7922 1.6389 0.7706 1.6892 0.8087 0.8088 0.7644 1.6020 0.8128 1.6776 0.8108 1.6149 0.8215 1.5978 0.8167 0.8241 1.6232 0.8169 0.7760 1.6106 0.8183 0.8148 1.6767 0.8042 0.7668 0.7663 0.8156 0.7922 1.6389 0.7706 1.6892 0.8087 0.8088 0.7644 1.6020 0.8128 1.6776 0.8108 1.6149 0.8215 1.5978 0.8167 0.8241 1.6232 0.8169 0.7760 1.6106 0.8183 0.8148 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6420 0.7657 0.1076 0.1219 0.1579 0.7633 0.6823 0.1309 0.7660 0.7673 0.6678 0.6294 0.1403 0.7621 0.1187 0.1759 0.7043 0.1685 0.6233 0.1211 0.1831 0.6553 0.1562 0.1667 0.6980 0.6697 0.6466 0.7769 0.6964 0.6936 0 1 0 2 0 13 0 25 1 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 10 8 11 8 19 9 24 12 13 12 22 14 15 14 26 15 18 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010765970 -686.523152951967 -0.12784 0.12688 -0.00096 1.18509 0.22905 1.41414 0.28133 0.09378 0.37511 1.46305 3.71877 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:1.4504,-.2704,1.7264;1.9421,.2671,1.0634;2.0548,-.3912,2.4645;-3.303,-.0861,.3941;-1.3515,-1.4521,1.0123;1.3197,-.7387,-1.3158;2.6467,1.4138,-.0413;2.8341,.9835,-.8812;.2284,2.6695,-.3245;-.1325,2.3808,.5496;1.8419,1.9487,-.2094;.1476,3.6283,-.3421;-.6722,-2.1108,1.2585;.128,-1.5738,1.3931;-2.3439,-.0642,.4664;-2.0014,.2187,-.4199;.8139,-1.028,-2.0806;.4059,-1.8756,-1.789;-1.2369,.7828,-1.8158;-.7703,1.5408,-1.4189;-.5263,.1205,-1.9641;-.3562,-3.2838,-1.1382;-.4733,-2.9123,-.2301;-1.2384,-3.2587,-1.5216;-.6723,1.5929,1.9811;.0676,.9607,2.0493;-1.3826,1.0667,1.5681; 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 610.3230771578 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 3.283e-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 0.011 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:1.4504,-.2704,1.7264;1.9421,.2671,1.0634;2.0548,-.3912,2.4645;-3.303,-.0861,.3941;-1.3515,-1.4521,1.0123;1.3197,-.7387,-1.3158;2.6467,1.4138,-.0413;2.8341,.9835,-.8812;.2284,2.6695,-.3245;-.1325,2.3808,.5496;1.8419,1.9487,-.2094;.1476,3.6283,-.3421;-.6722,-2.1108,1.2585;.128,-1.5738,1.3931;-2.3439,-.0642,.4664;-2.0014,.2187,-.4199;.8139,-1.028,-2.0806;.4059,-1.8756,-1.789;-1.2369,.7828,-1.8158;-.7703,1.5408,-1.4189;-.5263,.1205,-1.9641;-.3562,-3.2838,-1.1382;-.4733,-2.9123,-.2301;-1.2384,-3.2587,-1.5216;-.6723,1.5929,1.9811;.0676,.9607,2.0493;-1.3826,1.0667,1.5681; 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 1962 GEPOL Volume 1043.8552 GEPOL Surface-area 830.0728 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59252197 610.32307716 -1296.91559913 -2162.13636599 865.22076687 -0.07492174 -1368.86638545 682.27386348 2.00632980 45.000101037594 45.000101037594 90.000202075187 -45.099861217257 -4.022756278684 -49.122617495942 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 -530.3428 -530.2621 -530.2276 -530.1834 -529.9834 -529.9791 -529.9338 -529.8669 -529.8145 -30.5770 -30.3319 -30.2389 -30.1526 -29.9677 -29.8945 -29.7085 -29.5012 -29.4274 -16.3088 -16.1525 -16.0578 -15.8846 -15.8016 -15.7694 -15.6879 -15.6276 -15.5736 -13.6252 -13.0186 -12.7682 -12.5365 -12.3397 -12.0401 -11.9300 -11.8000 -11.2808 -10.2011 -10.1865 -10.1285 -10.0837 -9.9406 -9.9127 -9.8723 -9.7700 -9.7358 2.5162 3.9755 4.2293 4.4770 4.9543 6.0577 6.4229 6.5627 7.2231 7.9655 8.4164 8.7072 8.8641 9.2941 9.4240 9.5500 9.9202 10.0024 22.0074 22.4279 22.5835 23.3692 23.7159 23.8133 24.0309 24.4883 24.8884 25.0678 25.1417 25.4701 25.8190 26.1086 26.4041 26.7301 27.0599 27.5766 27.7744 28.1344 28.3588 28.5702 28.6263 29.5384 29.8832 30.2000 31.0530 31.3475 31.5826 31.7454 32.2079 32.4478 32.8975 33.1098 33.3252 33.6044 33.7892 34.2955 35.1815 35.3791 36.9247 37.8514 38.5894 39.5126 39.9654 46.0580 47.3057 47.8577 48.1889 48.2861 48.3030 48.4006 48.4208 48.5146 48.5316 48.5737 48.6220 48.6650 48.7735 48.8489 48.8842 48.9371 48.9701 49.0249 49.0954 49.2771 49.3142 49.4219 49.5696 50.0078 50.5451 51.4620 52.7252 53.1993 53.7507 53.9902 54.2971 54.4448 54.7022 55.0675 55.4909 68.0098 68.4271 68.6714 68.8317 69.4248 69.6056 70.0723 70.4286 70.7004 73.5262 74.2185 74.4883 74.6357 74.8784 74.9768 75.3766 75.6006 75.8777 686.2120 689.1307 690.8143 692.6369 694.1552 694.7370 695.8379 696.1900 696.5122 -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 -0.900634 0.469785 0.466807 0.468211 0.456444 0.449164 -0.910359 0.464635 -0.897040 0.465610 0.463185 0.470324 -0.943043 0.454734 -0.903604 0.465616 -0.921057 0.456496 -0.946041 0.451926 0.451280 -0.919060 0.460005 0.456257 -0.935708 0.451055 0.455009 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 8.9006 0.5302 0.5332 0.5318 0.5436 0.5508 8.9104 0.5354 8.8970 0.5344 0.5368 0.5297 8.9430 0.5453 8.9036 0.5344 8.9211 0.5435 8.9460 0.5481 0.5487 8.9191 0.5400 0.5437 8.9357 0.5489 0.5450 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 -0.9006 0.4698 0.4668 0.4682 0.4564 0.4492 -0.9104 0.4646 -0.8970 0.4656 0.4632 0.4703 -0.9430 0.4547 -0.9036 0.4656 -0.9211 0.4565 -0.9460 0.4519 0.4513 -0.9191 0.4600 0.4563 -0.9357 0.4511 0.4550 1.6767 0.8042 0.7668 0.7663 0.8156 0.7922 1.6389 0.7706 1.6892 0.8088 0.8088 0.7644 1.6020 0.8128 1.6777 0.8108 1.6150 0.8215 1.5978 0.8167 0.8242 1.6232 0.8169 0.7760 1.6106 0.8183 0.8148 1.6767 0.8042 0.7668 0.7663 0.8156 0.7922 1.6389 0.7706 1.6892 0.8088 0.8088 0.7644 1.6020 0.8128 1.6777 0.8108 1.6150 0.8215 1.5978 0.8167 0.8242 1.6232 0.8169 0.7760 1.6106 0.8183 0.8148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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