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 O H H O H O H H 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 H H 1 2 2 1 2 1 2 2 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 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.2759,-1.7149,1.5221;-.8886,3.1903,.4467;.8299,1.9619,-2.5955;2.3174,1.1557,-2.4428;2.1978,.2014,-2.6358;-.2341,1.4299,3.4312;-.2376,2.0463,4.1711;2.4527,1.1898,-1.49;-.9503,1.7418,2.8276;-.1403,3.5915,-.0296;-.166,3.2093,-.9258;-.0675,2.3766,-2.5665;-.1823,2.8323,-3.406;-.4495,-2.4246,-2.6926;-.8268,-1.5591,-2.4358;-.4024,-2.9226,-1.8502;1.6318,1.9857,1.3472;1.1317,1.8566,2.1726;1.0775,2.6116,.8326;-.8019,-1.1616,4.1693;-.5967,-.2259,3.961;.0572,-1.5715,4.3069;-1.1988,.0394,-1.6692;-.9492,.8629,-2.1338;-.4854,-.0749,-1.0014;2.444,-2.3272,-.2763;3.3474,-2.2418,.0417;2.4675,-2.1113,-1.2332;-2.0441,2.2949,1.6182;-2.7709,2.805,1.9897;-2.4598,1.5071,1.1766;-3.0359,.1434,.4129;-2.5284,.1843,-.4225;-2.5651,-.5578,.9068;.6867,-.2927,.2746;1.3977,-.9521,.135;1.0987,.5256,.6437;-.1513,-3.7236,-.2031;.7764,-3.4598,-.1177;-.6161,-3.1441,.4265;2.0612,-1.547,-2.8473;2.5277,-1.9594,-3.5814;-1.1618,-1.638,2.4937;1.1297,-1.894,-2.8783;-.5573,-1.159,1.1499; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1468.9672350587 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 3.076e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.2759,-1.7149,1.5221;-.8886,3.1903,.4467;.8299,1.9619,-2.5955;2.3174,1.1557,-2.4428;2.1978,.2014,-2.6358;-.2341,1.4299,3.4312;-.2376,2.0463,4.1711;2.4527,1.1898,-1.49;-.9503,1.7418,2.8276;-.1403,3.5915,-.0296;-.166,3.2093,-.9258;-.0675,2.3766,-2.5665;-.1823,2.8323,-3.406;-.4495,-2.4246,-2.6926;-.8268,-1.5591,-2.4358;-.4024,-2.9226,-1.8502;1.6318,1.9857,1.3472;1.1317,1.8566,2.1726;1.0775,2.6116,.8326;-.8019,-1.1616,4.1693;-.5967,-.2259,3.961;.0572,-1.5715,4.3069;-1.1988,.0394,-1.6692;-.9492,.8629,-2.1338;-.4854,-.0749,-1.0014;2.444,-2.3272,-.2763;3.3474,-2.2418,.0417;2.4675,-2.1113,-1.2332;-2.0441,2.2949,1.6182;-2.7709,2.805,1.9897;-2.4598,1.5071,1.1766;-3.0359,.1434,.4129;-2.5284,.1843,-.4225;-2.5651,-.5578,.9068;.6867,-.2927,.2746;1.3977,-.9521,.135;1.0987,.5256,.6437;-.1513,-3.7236,-.2031;.7764,-3.4598,-.1177;-.6161,-3.1441,.4265;2.0612,-1.547,-2.8473;2.5277,-1.9594,-3.5814;-1.1618,-1.638,2.4937;1.1297,-1.894,-2.8783;-.5573,-1.159,1.1499; 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 3190 GEPOL Volume 1719.1345 GEPOL Surface-area 1316.1530 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34497190 1468.96723506 -2613.31220696 -4507.50960832 1894.19740135 -0.10411698 -2281.41132679 1137.06635489 2.00640122 74.999961412625 74.999961412625 149.999922825250 -75.158469541918 -6.714232095330 -81.872701637247 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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3.8028 4.3689 4.4761 4.7246 5.0066 5.2240 5.8305 5.9501 6.0993 6.7620 7.2508 7.5441 7.7437 7.8706 8.1999 8.5894 8.7407 9.0270 9.1263 9.2760 9.4493 9.5314 9.6105 9.7117 9.7946 9.8729 10.0608 10.2417 21.5689 21.8718 22.2854 22.4067 22.8626 23.0598 23.2313 23.5427 23.6099 23.7678 23.9370 24.4250 24.5325 24.7074 24.9428 25.0419 25.1509 25.6108 25.7460 25.8587 26.0953 26.2213 26.3977 26.6490 26.7720 27.0681 27.2098 27.4010 27.4178 27.7988 27.9676 28.2766 28.4598 28.6076 28.8654 29.1905 29.3108 29.5874 29.8770 30.3912 30.4776 30.5885 30.7930 30.8811 31.0257 31.3412 31.6138 31.7334 31.7918 32.1749 32.2838 32.4224 32.4564 32.6589 32.8802 33.3028 33.5735 33.7211 34.2206 34.3256 34.5197 34.7643 34.8659 35.5783 35.7733 36.8666 37.4519 38.2003 38.3816 38.6698 38.8841 39.1627 39.8531 40.0861 40.9720 46.5868 46.7435 47.7590 47.8279 47.9762 48.0980 48.1070 48.1732 48.2437 48.2610 48.3379 48.4339 48.4622 48.4818 48.4845 48.5149 48.5374 48.5757 48.5842 48.6598 48.6762 48.7166 48.7502 48.7787 48.8212 48.8631 48.9075 48.9197 48.9727 49.0106 49.0370 49.0678 49.1272 49.1908 49.2183 49.3722 49.5387 49.6556 50.0927 50.1579 50.6400 50.8071 51.6794 51.8355 52.3658 52.6945 52.7592 53.2465 53.6136 53.7011 53.8630 53.9956 54.2868 54.6259 54.7001 55.0745 55.6199 55.8480 56.0914 57.3034 67.6763 68.1132 68.2881 68.7370 69.2053 69.2171 69.3518 69.6179 69.8054 69.9440 70.3185 70.8575 71.0605 71.6076 73.0645 73.3423 73.6732 73.9636 74.0881 74.5577 74.6014 74.8025 74.8295 75.1207 75.2861 75.4716 75.8054 75.9638 76.0475 76.2782 687.2989 687.7315 689.4818 689.7220 691.6062 692.5440 693.1459 694.5841 694.6200 695.1887 695.9008 696.1688 696.2695 696.6360 697.9041 -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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H 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 H H -0.941586 0.451746 0.471776 -0.912093 0.467125 -0.895027 0.468665 0.456662 0.473708 -0.945117 0.452759 -0.900459 0.469254 -0.941936 0.455476 0.446530 -0.940567 0.450088 0.448287 -0.912716 0.461527 0.458142 -0.933589 0.461141 0.463783 -0.898950 0.470003 0.470281 -0.900289 0.469046 0.470893 -0.938794 0.453950 0.450416 -0.942794 0.463144 0.465016 -0.923964 0.450589 0.449291 -0.899486 0.472018 0.455114 0.470773 0.460162 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 O H H O H O H H 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 H H 8.9416 0.5483 0.5282 8.9121 0.5329 8.8950 0.5313 0.5433 0.5263 8.9451 0.5472 8.9005 0.5307 8.9419 0.5445 0.5535 8.9406 0.5499 0.5517 8.9127 0.5385 0.5419 8.9336 0.5389 0.5362 8.8989 0.5300 0.5297 8.9003 0.5310 0.5291 8.9388 0.5461 0.5496 8.9428 0.5369 0.5350 8.9240 0.5494 0.5507 8.8995 0.5280 0.5449 0.5292 0.5398 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 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1.6872 0.7644 0.8061 1.6123 0.8167 0.8218 1.6383 0.8105 0.8156 1.6136 0.8098 0.8209 1.6919 0.7624 0.8220 0.8052 0.8097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1373 0.1171 0.6684 0.6565 0.6982 0.1165 0.1652 0.6313 0.6687 0.7664 0.1351 0.7640 0.6394 0.1148 0.1367 0.1533 0.6945 0.1587 0.1231 0.7626 0.1325 0.6827 0.6853 0.1884 0.1338 0.1429 0.7026 0.6704 0.1816 0.6720 0.7755 0.1529 0.6775 0.6525 0.1316 0.1426 0.7623 0.6533 0.1480 0.1418 0.7630 0.6137 0.1896 0.6870 0.6862 0.6562 0.6279 0.1414 0.7270 0.7041 0.7601 0.6136 0 33 0 39 0 42 0 44 1 9 1 28 2 3 2 11 3 4 3 7 4 40 5 6 5 8 5 17 5 20 8 28 9 10 9 18 10 11 11 12 11 23 13 14 13 15 13 43 14 22 15 37 16 17 16 18 16 36 19 20 19 21 19 42 22 23 22 24 22 32 24 34 25 26 25 27 25 35 27 40 28 29 28 30 30 31 31 32 31 33 34 35 34 36 34 44 37 38 37 39 40 41 40 43 -0.021137739 -1144.217549507223 2.21704 0.34695 2.56399 1.33495 0.16545 1.50041 0.73110 -0.07301 0.65809 3.04275 7.73406 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 O H H O H O H H 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 H H 1 2 2 1 2 1 2 2 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 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.2761,-1.7159,1.5219;-.8893,3.1901,.4468;.8317,1.9649,-2.5936;2.3187,1.1552,-2.4416;2.1957,.2018,-2.6353;-.2344,1.4293,3.4315;-.2397,2.0453,4.1713;2.4555,1.1867,-1.4891;-.9493,1.7418,2.8275;-.1408,3.5928,-.0285;-.1666,3.2112,-.9249;-.0661,2.3781,-2.5645;-.1815,2.8334,-3.4042;-.4519,-2.4256,-2.6928;-.8274,-1.5593,-2.4369;-.4031,-2.9206,-1.8494;1.6332,1.9886,1.3471;1.1305,1.8601,2.1711;1.0787,2.6135,.8306;-.8041,-1.1612,4.169;-.6,-.2248,3.963;.0558,-1.5674,4.3146;-1.1974,.0388,-1.6688;-.9482,.8632,-2.1319;-.4831,-.0746,-1.0018;2.445,-2.3267,-.2783;3.35,-2.2428,.037;2.4675,-2.113,-1.2358;-2.0445,2.2941,1.6169;-2.7725,2.8038,1.9864;-2.4592,1.5064,1.1746;-3.0366,.1418,.4133;-2.5281,.1827,-.4213;-2.5654,-.5589,.9075;.6872,-.2935,.2752;1.3994,-.9509,.1335;1.0993,.5239,.6462;-.1507,-3.7256,-.2039;.7767,-3.4615,-.1204;-.6126,-3.1472,.4282;2.0597,-1.5486,-2.8493;2.5246,-1.9612,-3.5841;-1.1626,-1.6359,2.4933;1.1279,-1.8937,-2.8789;-.5569,-1.1587,1.1517; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1468.7668227629 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 3.082e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.2761,-1.7159,1.5219;-.8893,3.1901,.4468;.8317,1.9649,-2.5936;2.3187,1.1552,-2.4416;2.1957,.2018,-2.6353;-.2344,1.4293,3.4315;-.2397,2.0453,4.1713;2.4555,1.1867,-1.4891;-.9493,1.7418,2.8275;-.1408,3.5928,-.0285;-.1666,3.2112,-.9249;-.0661,2.3781,-2.5645;-.1815,2.8334,-3.4042;-.4519,-2.4256,-2.6928;-.8274,-1.5593,-2.4369;-.4031,-2.9206,-1.8494;1.6332,1.9886,1.3471;1.1305,1.8601,2.1711;1.0787,2.6135,.8306;-.8041,-1.1612,4.169;-.6,-.2248,3.963;.0558,-1.5674,4.3146;-1.1974,.0388,-1.6688;-.9482,.8632,-2.1319;-.4831,-.0746,-1.0018;2.445,-2.3267,-.2783;3.35,-2.2428,.037;2.4675,-2.113,-1.2358;-2.0445,2.2941,1.6169;-2.7725,2.8038,1.9864;-2.4592,1.5064,1.1746;-3.0366,.1418,.4133;-2.5281,.1827,-.4213;-2.5654,-.5589,.9075;.6872,-.2935,.2752;1.3994,-.9509,.1335;1.0993,.5239,.6462;-.1507,-3.7256,-.2039;.7767,-3.4615,-.1204;-.6126,-3.1472,.4282;2.0597,-1.5486,-2.8493;2.5246,-1.9612,-3.5841;-1.1626,-1.6359,2.4933;1.1279,-1.8937,-2.8789;-.5569,-1.1587,1.1517; 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 3191 GEPOL Volume 1719.2136 GEPOL Surface-area 1316.3793 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34488468 1468.76682276 -2613.11170745 -4507.10223255 1893.99052510 -0.10428031 -2281.41374008 1137.06885539 2.00639893 74.999963484185 74.999963484185 149.999926968370 -75.158777994153 -6.714153773350 -81.872931767503 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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48.8665 48.9075 48.9194 48.9701 49.0094 49.0373 49.0679 49.1269 49.1914 49.2177 49.3738 49.5405 49.6554 50.0960 50.1498 50.6397 50.8117 51.6802 51.8324 52.3730 52.6990 52.7560 53.2484 53.6143 53.7020 53.8641 53.9993 54.2896 54.6267 54.7054 55.0748 55.6240 55.8534 56.0962 57.3007 67.6818 68.1044 68.2859 68.7325 69.2027 69.2123 69.3510 69.6211 69.8046 69.9434 70.3229 70.8590 71.0607 71.6127 73.0627 73.3463 73.6645 73.9502 74.0906 74.5582 74.6003 74.7856 74.8286 75.1157 75.2801 75.4528 75.7870 75.9624 76.0316 76.2486 687.2992 687.7338 689.4790 689.7185 691.6024 692.5427 693.1441 694.5827 694.6216 695.1802 695.9023 696.1695 696.2700 696.6322 697.8942 -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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H 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 H H -0.941554 0.451747 0.471781 -0.912011 0.467077 -0.895001 0.468680 0.456672 0.473707 -0.945115 0.452750 -0.900384 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1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9416 0.4517 0.4718 -0.9120 0.4671 -0.8950 0.4687 0.4567 0.4737 -0.9451 0.4528 -0.9004 0.4693 -0.9420 0.4555 0.4465 -0.9406 0.4500 0.4482 -0.9127 0.4615 0.4582 -0.9335 0.4611 0.4638 -0.8989 0.4700 0.4702 -0.9003 0.4690 0.4708 -0.9388 0.4539 0.4504 -0.9425 0.4632 0.4649 -0.9239 0.4506 0.4493 -0.8995 0.4720 0.4551 0.4707 0.4601 1.6355 0.8168 0.8007 1.6350 0.8061 1.6935 0.7648 0.7821 0.7985 1.5926 0.8187 1.6866 0.7654 1.6051 0.8160 0.8275 1.6052 0.8177 0.8286 1.6298 0.8108 0.7744 1.6536 0.8123 0.8072 1.6766 0.7649 0.7987 1.6871 0.7644 0.8061 1.6124 0.8167 0.8218 1.6387 0.8105 0.8157 1.6137 0.8098 0.8208 1.6918 0.7624 0.8220 0.8053 0.8097 1.6355 0.8168 0.8007 1.6350 0.8061 1.6935 0.7648 0.7821 0.7985 1.5926 0.8187 1.6866 0.7654 1.6051 0.8160 0.8275 1.6052 0.8177 0.8286 1.6298 0.8108 0.7744 1.6536 0.8123 0.8072 1.6766 0.7649 0.7987 1.6871 0.7644 0.8061 1.6124 0.8167 0.8218 1.6387 0.8105 0.8157 1.6137 0.8098 0.8208 1.6918 0.7624 0.8220 0.8053 0.8097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1374 0.1170 0.6684 0.6568 0.6981 0.1166 0.1650 0.6316 0.6691 0.7665 0.1347 0.7640 0.6396 0.1146 0.1367 0.1531 0.6945 0.1588 0.1231 0.7626 0.1323 0.6827 0.6855 0.1882 0.1338 0.1428 0.7028 0.6704 0.1812 0.6719 0.7756 0.1529 0.6777 0.6525 0.1314 0.1426 0.7624 0.6534 0.1480 0.1418 0.7630 0.6138 0.1896 0.6871 0.6862 0.6563 0.6284 0.1413 0.7271 0.7043 0.7601 0.6138 0 33 0 39 0 42 0 44 1 9 1 28 2 3 2 11 3 4 3 7 4 40 5 6 5 8 5 17 5 20 8 28 9 10 9 18 10 11 11 12 11 23 13 14 13 15 13 43 14 22 15 37 16 17 16 18 16 36 19 20 19 21 19 42 22 23 22 24 22 32 24 34 25 26 25 27 25 35 27 40 28 29 28 30 30 31 31 32 31 33 34 35 34 36 34 44 37 38 37 39 40 41 40 43 -0.021132512 -1144.217537863071 2.21846 0.34635 2.56482 1.34424 0.16514 1.50938 0.73342 -0.07343 0.65999 3.04829 7.74815 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 O H H O H O H H 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 H H 1 2 2 1 2 1 2 2 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 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.2773,-1.7162,1.5255;-.8909,3.1928,.4481;.8327,1.9662,-2.5911;2.3216,1.1549,-2.4385;2.1996,.2027,-2.6355;-.2347,1.4293,3.4308;-.2427,2.046,4.1698;2.4578,1.1817,-1.486;-.9496,1.7405,2.8272;-.142,3.5966,-.0266;-.1677,3.2136,-.9223;-.063,2.3826,-2.5597;-.1781,2.838,-3.3994;-.4571,-2.4259,-2.6934;-.8324,-1.5612,-2.4335;-.4061,-2.9226,-1.8523;1.6349,1.9942,1.3445;1.1341,1.8653,2.1696;1.0779,2.6212,.8321;-.8115,-1.1562,4.1757;-.6032,-.2214,3.9667;.0482,-1.5642,4.32;-1.1953,.0387,-1.6674;-.9431,.8624,-2.1297;-.4799,-.0753,-1.0016;2.4477,-2.3275,-.2852;3.3539,-2.2436,.0283;2.4697,-2.1099,-1.2419;-2.0453,2.2932,1.6121;-2.7745,2.8019,1.9804;-2.4593,1.5035,1.1732;-3.038,.1381,.4143;-2.5293,.1788,-.4198;-2.5658,-.5628,.9076;.6885,-.2959,.2768;1.4022,-.9516,.1364;1.1012,.523,.6425;-.1482,-3.7302,-.2046;.7781,-3.4639,-.1197;-.6105,-3.1493,.4239;2.0563,-1.5511,-2.8554;2.5202,-1.9651,-3.5898;-1.1596,-1.634,2.4962;1.1256,-1.897,-2.8818;-.556,-1.16,1.1566; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1468.1409115884 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 3.093e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.2773,-1.7162,1.5255;-.8909,3.1928,.4481;.8327,1.9662,-2.5911;2.3216,1.1549,-2.4385;2.1996,.2027,-2.6355;-.2347,1.4293,3.4308;-.2427,2.046,4.1698;2.4578,1.1817,-1.486;-.9496,1.7405,2.8272;-.142,3.5966,-.0266;-.1677,3.2136,-.9223;-.063,2.3826,-2.5597;-.1781,2.838,-3.3994;-.4571,-2.4259,-2.6934;-.8324,-1.5612,-2.4335;-.4061,-2.9226,-1.8523;1.6349,1.9942,1.3445;1.1341,1.8653,2.1696;1.0779,2.6212,.8321;-.8115,-1.1562,4.1757;-.6032,-.2214,3.9667;.0482,-1.5642,4.32;-1.1953,.0387,-1.6674;-.9431,.8624,-2.1297;-.4799,-.0753,-1.0016;2.4477,-2.3275,-.2852;3.3539,-2.2436,.0283;2.4697,-2.1099,-1.2419;-2.0453,2.2932,1.6121;-2.7745,2.8019,1.9804;-2.4593,1.5035,1.1732;-3.038,.1381,.4143;-2.5293,.1788,-.4198;-2.5658,-.5628,.9076;.6885,-.2959,.2768;1.4022,-.9516,.1364;1.1012,.523,.6425;-.1482,-3.7302,-.2046;.7781,-3.4639,-.1197;-.6105,-3.1493,.4239;2.0563,-1.5511,-2.8554;2.5202,-1.9651,-3.5898;-1.1596,-1.634,2.4962;1.1256,-1.897,-2.8818;-.556,-1.16,1.1566; 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 3189 GEPOL Volume 1719.6844 GEPOL Surface-area 1317.0343 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34468507 1468.14091159 -2612.48559666 -4505.83294523 1893.34734857 -0.10448238 -2281.41896245 1137.07427737 2.00639396 74.999966115330 74.999966115330 149.999932230660 -75.159097397486 -6.713857348659 -81.872954746145 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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1.6871 0.7645 0.8063 1.6125 0.8167 0.8218 1.6398 0.8104 0.8159 1.6141 0.8098 0.8208 1.6915 0.7624 0.8223 0.8056 0.8096 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.1377 0.1157 0.6689 0.6575 0.6978 0.1170 0.1643 0.6323 0.6703 0.7665 0.1338 0.7641 0.6407 0.1137 0.1368 0.1524 0.6942 0.1592 0.1234 0.7625 0.1318 0.6829 0.6864 0.1877 0.1337 0.1420 0.7039 0.6703 0.1800 0.6719 0.7757 0.1529 0.6784 0.6527 0.1309 0.1426 0.7626 0.6535 0.1477 0.1418 0.7631 0.6140 0.1896 0.6877 0.6860 0.6567 0.6299 0.1408 0.7276 0.7056 0.7602 0.6147 0 33 0 39 0 42 0 44 1 9 1 28 2 3 2 11 3 4 3 7 4 40 5 6 5 8 5 17 5 20 8 28 9 10 9 18 10 11 11 12 11 23 13 14 13 15 13 43 14 22 15 37 16 17 16 18 16 36 19 20 19 21 19 42 22 23 22 24 22 32 24 34 25 26 25 27 25 35 27 40 28 29 28 30 30 31 31 32 31 33 34 35 34 36 34 44 37 38 37 39 40 41 40 43 -0.021115101 -1144.217543603352 2.23003 0.34350 2.57353 1.33725 0.16192 1.49917 0.72990 -0.08049 0.64941 3.04833 7.74824 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 O H H O H O H H 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 H H 1 2 2 1 2 1 2 2 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 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.2773,-1.7162,1.5255;-.8909,3.1928,.4481;.8327,1.9662,-2.5911;2.3216,1.1549,-2.4385;2.1996,.2027,-2.6355;-.2347,1.4293,3.4308;-.2427,2.046,4.1698;2.4578,1.1817,-1.486;-.9496,1.7405,2.8272;-.142,3.5966,-.0266;-.1677,3.2136,-.9223;-.063,2.3826,-2.5597;-.1781,2.838,-3.3994;-.4571,-2.4259,-2.6934;-.8324,-1.5612,-2.4335;-.4061,-2.9226,-1.8523;1.6349,1.9942,1.3445;1.1341,1.8653,2.1696;1.0779,2.6212,.8321;-.8115,-1.1562,4.1757;-.6032,-.2214,3.9667;.0482,-1.5642,4.32;-1.1953,.0387,-1.6674;-.9431,.8624,-2.1297;-.4799,-.0753,-1.0016;2.4477,-2.3275,-.2852;3.3539,-2.2436,.0283;2.4697,-2.1099,-1.2419;-2.0453,2.2932,1.6121;-2.7745,2.8019,1.9804;-2.4593,1.5035,1.1732;-3.038,.1381,.4143;-2.5293,.1788,-.4198;-2.5658,-.5628,.9076;.6885,-.2959,.2768;1.4022,-.9516,.1364;1.1012,.523,.6425;-.1482,-3.7302,-.2046;.7781,-3.4639,-.1197;-.6105,-3.1493,.4239;2.0563,-1.5511,-2.8554;2.5202,-1.9651,-3.5898;-1.1596,-1.634,2.4962;1.1256,-1.897,-2.8818;-.556,-1.16,1.1566; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1468.1409115884 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 3.093e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-1.2773,-1.7162,1.5255;-.8909,3.1928,.4481;.8327,1.9662,-2.5911;2.3216,1.1549,-2.4385;2.1996,.2027,-2.6355;-.2347,1.4293,3.4308;-.2427,2.046,4.1698;2.4578,1.1817,-1.486;-.9496,1.7405,2.8272;-.142,3.5966,-.0266;-.1677,3.2136,-.9223;-.063,2.3826,-2.5597;-.1781,2.838,-3.3994;-.4571,-2.4259,-2.6934;-.8324,-1.5612,-2.4335;-.4061,-2.9226,-1.8523;1.6349,1.9942,1.3445;1.1341,1.8653,2.1696;1.0779,2.6212,.8321;-.8115,-1.1562,4.1757;-.6032,-.2214,3.9667;.0482,-1.5642,4.32;-1.1953,.0387,-1.6674;-.9431,.8624,-2.1297;-.4799,-.0753,-1.0016;2.4477,-2.3275,-.2852;3.3539,-2.2436,.0283;2.4697,-2.1099,-1.2419;-2.0453,2.2932,1.6121;-2.7745,2.8019,1.9804;-2.4593,1.5035,1.1732;-3.038,.1381,.4143;-2.5293,.1788,-.4198;-2.5658,-.5628,.9076;.6885,-.2959,.2768;1.4022,-.9516,.1364;1.1012,.523,.6425;-.1482,-3.7302,-.2046;.7781,-3.4639,-.1197;-.6105,-3.1493,.4239;2.0563,-1.5511,-2.8554;2.5202,-1.9651,-3.5898;-1.1596,-1.634,2.4962;1.1256,-1.897,-2.8818;-.556,-1.16,1.1566; 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 3189 GEPOL Volume 1719.6844 GEPOL Surface-area 1317.0343 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34468678 1468.14091159 -2612.48559837 -4505.83249816 1893.34689979 -0.10448081 -2281.41894711 1137.07426032 2.00639398 74.999966117656 74.999966117656 149.999932235311 -75.159094762289 -6.713856359680 -81.872951121969 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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