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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:2.0579,2.6966,1.3125;.591,2.3803,2.2663;.4502,-1.8936,-3.0689;1.8209,-3.3044,.0965;1.0826,-3.4401,.7292;2.1126,-.568,.7054;2.1744,-1.5211,.5091;2.4707,-3.9825,.3056;1.629,-.1949,-.0635;-.219,2.1316,2.7617;-.2166,1.1592,2.7373;.6652,-1.052,-3.5408;-.1322,-.8425,-4.0364;-.1926,-.7039,2.1815;.6887,-.6261,1.7459;-.8169,-.4865,1.453;.5664,.4389,-1.3099;.7305,1.3971,-1.4339;.6347,-.0124,-2.184;-1.7455,-.0246,-.0049;-2.0572,.8469,.3089;-.9433,.1687,-.5438;-.3829,-3.3751,1.7048;-.4642,-3.9151,2.4971;-.3383,-2.4405,2.013;-2.1814,2.529,1.0095;-1.4661,2.4352,1.6941;-2.9856,2.7356,1.4967;-1.4146,4.2493,-.9337;-1.9139,3.9674,-1.7066;-1.7443,3.6766,-.2051;-2.1081,-2.8149,-.4969;-1.6382,-3.1261,.2953;-2.1277,-1.8505,-.3865;.0847,-3.2905,-2.1607;.7737,-3.3542,-1.4766;-.7304,-3.103,-1.6509;.9851,3.1155,-1.2144;1.4958,3.5835,-1.8828;1.7137,2.8964,.4193;.1133,3.5815,-1.1524;2.3917,1.7958,1.24; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1285.8886231961 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 3.133e-02 Time for diagonalization 0.013 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 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:2.0579,2.6966,1.3125;.591,2.3803,2.2663;.4502,-1.8936,-3.0689;1.8209,-3.3044,.0965;1.0826,-3.4401,.7292;2.1126,-.568,.7054;2.1744,-1.5211,.5091;2.4707,-3.9825,.3056;1.629,-.1949,-.0635;-.219,2.1316,2.7617;-.2166,1.1592,2.7373;.6652,-1.052,-3.5408;-.1322,-.8425,-4.0364;-.1926,-.7039,2.1815;.6887,-.6261,1.7459;-.8169,-.4865,1.453;.5664,.4389,-1.3099;.7305,1.3971,-1.4339;.6347,-.0124,-2.184;-1.7455,-.0246,-.0049;-2.0572,.8469,.3089;-.9433,.1687,-.5438;-.3829,-3.3751,1.7048;-.4642,-3.9151,2.4971;-.3383,-2.4405,2.013;-2.1814,2.529,1.0095;-1.4661,2.4352,1.6941;-2.9856,2.7356,1.4967;-1.4146,4.2493,-.9337;-1.9139,3.9674,-1.7066;-1.7443,3.6766,-.2051;-2.1081,-2.8149,-.4969;-1.6382,-3.1261,.2953;-2.1277,-1.8505,-.3865;.0847,-3.2905,-2.1607;.7737,-3.3542,-1.4766;-.7304,-3.103,-1.6509;.9851,3.1155,-1.2144;1.4958,3.5835,-1.8828;1.7137,2.8964,.4193;.1133,3.5815,-1.1524;2.3917,1.7958,1.24; 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 2989 GEPOL Volume 1605.1882 GEPOL Surface-area 1228.8439 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05387434 1285.88862320 -2353.94249754 -4036.90640707 1682.96390953 -0.09587807 -2129.32704413 1061.27316979 2.00638922 70.000103622730 70.000103622730 140.000207245461 -70.150553646435 -6.266356898425 -76.416910544860 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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24.0636 24.1264 24.4426 24.8011 24.8786 24.8889 25.4235 25.6831 25.8392 25.8515 26.2208 26.3625 26.5216 26.6931 26.9773 27.0187 27.2906 27.4892 27.6360 27.8942 28.1227 28.2731 28.3856 28.4702 28.8504 29.1986 29.8689 29.9491 30.3298 30.6035 30.8532 30.9560 31.1051 31.2791 31.4044 31.8420 31.9908 32.1832 32.4479 32.6087 32.7492 33.0858 33.2145 33.3823 33.5086 33.6894 33.8331 34.4976 34.7870 35.4100 35.8761 36.6395 37.3433 38.0613 38.5391 39.1642 39.3718 39.7637 39.8079 40.2112 40.7795 46.5158 47.3612 47.8440 47.9396 48.0352 48.1750 48.2188 48.2560 48.2913 48.3406 48.3834 48.4144 48.4638 48.4889 48.5325 48.5528 48.6008 48.6456 48.6523 48.7237 48.7606 48.7836 48.7863 48.8360 48.9028 48.9279 48.9691 48.9966 49.0356 49.0900 49.1524 49.2985 49.3282 49.4427 49.4924 49.7168 49.8980 50.2914 51.0397 51.3203 51.4317 52.2219 52.3915 52.9346 53.0990 53.2263 53.6610 53.7671 54.0008 54.3061 54.5749 54.9163 55.1034 55.1312 55.6212 57.2898 67.6607 68.0709 68.5884 68.9639 69.0680 69.4203 69.6529 69.7990 70.0106 70.1707 70.4715 71.2680 71.4216 73.0652 73.4050 73.7666 74.0475 74.2874 74.6023 74.6910 74.9455 75.0111 75.2077 75.5368 75.5821 75.7876 76.0468 76.2595 686.6781 688.4168 689.1194 690.6355 692.6137 693.3621 693.9459 694.7281 695.0126 695.4007 696.0091 696.0893 696.4327 697.4249 -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 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 H H -0.915327 0.453659 0.462329 -0.894062 0.469396 -0.945934 0.451840 0.469065 0.456880 -0.938145 0.447658 -0.918228 0.457229 -0.933622 0.451990 0.452929 -0.940865 0.470707 0.465893 -0.942378 0.461496 0.462246 -0.895912 0.472205 0.469230 -0.899783 0.472031 0.469927 -0.911990 0.461136 0.469288 -0.932863 0.451223 0.455333 -0.943029 0.450538 0.447689 -0.898660 0.471261 0.462030 0.473547 0.452043 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 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 H H 8.9153 0.5463 0.5377 8.8941 0.5306 8.9459 0.5482 0.5309 0.5431 8.9381 0.5523 8.9182 0.5428 8.9336 0.5480 0.5471 8.9409 0.5293 0.5341 8.9424 0.5385 0.5378 8.8959 0.5278 0.5308 8.8998 0.5280 0.5301 8.9120 0.5389 0.5307 8.9329 0.5488 0.5447 8.9430 0.5495 0.5523 8.8987 0.5287 0.5380 0.5265 0.5480 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 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 -0.9153 0.4537 0.4623 -0.8941 0.4694 -0.9459 0.4518 0.4691 0.4569 -0.9381 0.4477 -0.9182 0.4572 -0.9336 0.4520 0.4529 -0.9409 0.4707 0.4659 -0.9424 0.4615 0.4622 -0.8959 0.4722 0.4692 -0.8998 0.4720 0.4699 -0.9120 0.4611 0.4693 -0.9329 0.4512 0.4553 -0.9430 0.4505 0.4477 -0.8987 0.4713 0.4620 0.4735 0.4520 1.6271 0.8216 0.8131 1.6881 0.8006 1.6046 0.8180 0.7655 0.8154 1.6074 0.8206 1.6249 0.7751 1.6468 0.8248 0.8218 1.6464 0.8005 0.8114 1.6353 0.8102 0.8106 1.6881 0.7631 0.8024 1.6926 0.8038 0.7639 1.6379 0.7716 0.8027 1.6077 0.8160 0.8110 1.5963 0.8180 0.8274 1.6914 0.7629 0.8095 0.8013 0.7926 1.6271 0.8216 0.8131 1.6881 0.8006 1.6046 0.8180 0.7655 0.8154 1.6074 0.8206 1.6249 0.7751 1.6468 0.8248 0.8218 1.6464 0.8005 0.8114 1.6353 0.8102 0.8106 1.6881 0.7631 0.8024 1.6926 0.8038 0.7639 1.6379 0.7716 0.8027 1.6077 0.8160 0.8110 1.5963 0.8180 0.8274 1.6914 0.7629 0.8095 0.8013 0.7926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1531 0.6794 0.7604 0.6698 0.6461 0.1673 0.6524 0.1218 0.7638 0.1163 0.1424 0.6945 0.6667 0.1659 0.1446 0.7042 0.1852 0.1142 0.7760 0.1730 0.6556 0.6605 0.1576 0.1553 0.6540 0.6346 0.1562 0.1412 0.6766 0.6500 0.1294 0.7606 0.6399 0.1082 0.6144 0.7621 0.1448 0.7726 0.6579 0.1778 0.7069 0.7108 0.1484 0.7023 0.6800 0.7609 0.1293 0.6216 0 1 0 39 0 41 1 9 2 11 2 34 3 4 3 6 3 7 3 35 4 22 5 6 5 8 5 14 8 16 9 10 9 26 10 13 11 12 11 18 13 14 13 15 13 24 15 19 16 17 16 18 16 21 17 37 19 20 19 21 20 25 22 23 22 24 22 32 25 26 25 27 25 30 28 29 28 30 28 40 31 32 31 33 31 36 34 35 34 36 37 38 37 39 37 40 -0.018773208 -1067.935541784314 -0.60944 -0.02680 -0.63625 -0.18303 0.32192 0.13889 -0.25133 -0.02035 -0.27167 0.70562 1.79355 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:2.055,2.6993,1.3116;.5897,2.3817,2.2648;.4498,-1.8942,-3.068;1.8203,-3.307,.0959;1.083,-3.4413,.7299;2.1172,-.57,.706;2.1751,-1.5229,.5085;2.4678,-3.988,.3028;1.6331,-.1946,-.0611;-.2201,2.1326,2.7615;-.2156,1.1601,2.7379;.6665,-1.053,-3.5401;-.1314,-.8405,-4.0339;-.1904,-.7044,2.1834;.6905,-.6266,1.7476;-.8142,-.4858,1.455;.5701,.4395,-1.3098;.7306,1.3981,-1.4356;.6379,-.0123,-2.1838;-1.7431,-.0259,-.0058;-2.0574,.8456,.3055;-.9405,.1683,-.5436;-.3841,-3.3768,1.7048;-.4638,-3.9185,2.4961;-.3396,-2.4432,2.0148;-2.1833,2.5271,1.009;-1.4664,2.4369,1.6922;-2.9872,2.733,1.4968;-1.4157,4.2507,-.9315;-1.9145,3.9751,-1.7072;-1.7496,3.6742,-.2078;-2.1113,-2.8138,-.4971;-1.6421,-3.1267,.2949;-2.1272,-1.8493,-.3857;.0828,-3.291,-2.1602;.771,-3.3569,-1.4751;-.7318,-3.1029,-1.6499;.9843,3.1179,-1.2144;1.4949,3.5881,-1.8805;1.7153,2.8967,.4158;.1108,3.5814,-1.1538;2.3971,1.802,1.2405; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1285.5411318581 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 3.138e-02 Time for diagonalization 0.013 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 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:2.055,2.6993,1.3116;.5897,2.3817,2.2648;.4498,-1.8942,-3.068;1.8203,-3.307,.0959;1.083,-3.4413,.7299;2.1172,-.57,.706;2.1751,-1.5229,.5085;2.4678,-3.988,.3028;1.6331,-.1946,-.0611;-.2201,2.1326,2.7615;-.2156,1.1601,2.7379;.6665,-1.053,-3.5401;-.1314,-.8405,-4.0339;-.1904,-.7044,2.1834;.6905,-.6266,1.7476;-.8142,-.4858,1.455;.5701,.4395,-1.3098;.7306,1.3981,-1.4356;.6379,-.0123,-2.1838;-1.7431,-.0259,-.0058;-2.0574,.8456,.3055;-.9405,.1683,-.5436;-.3841,-3.3768,1.7048;-.4638,-3.9185,2.4961;-.3396,-2.4432,2.0148;-2.1833,2.5271,1.009;-1.4664,2.4369,1.6922;-2.9872,2.733,1.4968;-1.4157,4.2507,-.9315;-1.9145,3.9751,-1.7072;-1.7496,3.6742,-.2078;-2.1113,-2.8138,-.4971;-1.6421,-3.1267,.2949;-2.1272,-1.8493,-.3857;.0828,-3.291,-2.1602;.771,-3.3569,-1.4751;-.7318,-3.1029,-1.6499;.9843,3.1179,-1.2144;1.4949,3.5881,-1.8805;1.7153,2.8967,.4158;.1108,3.5814,-1.1538;2.3971,1.802,1.2405; 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 2989 GEPOL Volume 1605.4836 GEPOL Surface-area 1229.3726 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05371066 1285.54113186 -2353.59484252 -4036.22180150 1682.62695899 -0.09601356 -2129.32417982 1061.27046917 2.00639162 70.000106160417 70.000106160417 140.000212320835 -70.150359881242 -6.266207527674 -76.416567408916 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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70.0006 70.1760 70.4715 71.2435 71.4026 73.0466 73.3895 73.7475 74.0335 74.2695 74.5861 74.6764 74.9246 75.0042 75.1840 75.5310 75.5707 75.7763 76.0511 76.2569 686.6748 688.4136 689.1176 690.6238 692.6009 693.3549 693.9379 694.7247 695.0114 695.3981 696.0082 696.0843 696.4228 697.4046 -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 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 H H -0.915303 0.453742 0.462300 -0.894001 0.469361 -0.945897 0.451697 0.469082 0.456721 -0.938148 0.447460 -0.918205 0.457217 -0.933325 0.451822 0.452901 -0.940702 0.470620 0.465791 -0.942237 0.461550 0.462215 -0.895738 0.472201 0.469161 -0.899779 0.471967 0.469944 -0.911894 0.461118 0.469280 -0.932830 0.451116 0.455340 -0.942952 0.450474 0.447574 -0.898715 0.471216 0.462178 0.473550 0.452126 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 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 H H 8.9153 0.5463 0.5377 8.8940 0.5306 8.9459 0.5483 0.5309 0.5433 8.9381 0.5525 8.9182 0.5428 8.9333 0.5482 0.5471 8.9407 0.5294 0.5342 8.9422 0.5384 0.5378 8.8957 0.5278 0.5308 8.8998 0.5280 0.5301 8.9119 0.5389 0.5307 8.9328 0.5489 0.5447 8.9430 0.5495 0.5524 8.8987 0.5288 0.5378 0.5264 0.5479 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 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 -0.9153 0.4537 0.4623 -0.8940 0.4694 -0.9459 0.4517 0.4691 0.4567 -0.9381 0.4475 -0.9182 0.4572 -0.9333 0.4518 0.4529 -0.9407 0.4706 0.4658 -0.9422 0.4616 0.4622 -0.8957 0.4722 0.4692 -0.8998 0.4720 0.4699 -0.9119 0.4611 0.4693 -0.9328 0.4511 0.4553 -0.9430 0.4505 0.4476 -0.8987 0.4712 0.4622 0.4736 0.4521 1.6271 0.8215 0.8132 1.6881 0.8006 1.6043 0.8181 0.7655 0.8156 1.6074 0.8208 1.6249 0.7752 1.6470 0.8250 0.8218 1.6465 0.8005 0.8115 1.6356 0.8100 0.8107 1.6882 0.7630 0.8025 1.6925 0.8039 0.7639 1.6381 0.7716 0.8027 1.6077 0.8160 0.8111 1.5964 0.8181 0.8274 1.6913 0.7629 0.8094 0.8013 0.7922 1.6271 0.8215 0.8132 1.6881 0.8006 1.6043 0.8181 0.7655 0.8156 1.6074 0.8208 1.6249 0.7752 1.6470 0.8250 0.8218 1.6465 0.8005 0.8115 1.6356 0.8100 0.8107 1.6882 0.7630 0.8025 1.6925 0.8039 0.7639 1.6381 0.7716 0.8027 1.6077 0.8160 0.8111 1.5964 0.8181 0.8274 1.6913 0.7629 0.8094 0.8013 0.7922 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.1532 0.6789 0.7607 0.6696 0.6461 0.1674 0.6525 0.1215 0.7638 0.1164 0.1423 0.6949 0.6672 0.1655 0.1443 0.7046 0.1851 0.1141 0.7759 0.1730 0.6563 0.6609 0.1571 0.1549 0.6544 0.6347 0.1562 0.1408 0.6768 0.6501 0.1000 0.1292 0.7606 0.6406 0.1078 0.6146 0.7621 0.1447 0.7726 0.6579 0.1779 0.7073 0.7105 0.1484 0.7022 0.6801 0.7610 0.1296 0.6215 0 1 0 39 0 41 1 9 2 11 2 34 3 4 3 6 3 7 3 35 4 22 5 6 5 8 5 14 8 16 9 10 9 26 10 13 11 12 11 18 13 14 13 15 13 24 15 19 16 17 16 18 16 21 17 37 19 20 19 21 19 33 20 25 22 23 22 24 22 32 25 26 25 27 25 30 28 29 28 30 28 40 31 32 31 33 31 36 34 35 34 36 37 38 37 39 37 40 -0.018760094 -1067.935492117047 -0.60879 -0.02791 -0.63670 -0.17719 0.32261 0.14542 -0.25757 -0.01965 -0.27723 0.70950 1.80341 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:2.0549,2.7058,1.3092;.5905,2.3839,2.2613;.4504,-1.8952,-3.0662;1.8186,-3.3116,.0948;1.0805,-3.4466,.7277;2.1234,-.5736,.7073;2.1794,-1.5263,.5091;2.4637,-3.9954,.2999;1.6403,-.1972,-.0594;-.2198,2.1359,2.7589;-.2144,1.1634,2.7373;.6683,-1.0542,-3.5382;-.1299,-.8394,-4.0308;-.1877,-.7043,2.1865;.6934,-.629,1.7517;-.8096,-.488,1.4562;.5753,.4407,-1.3093;.7348,1.3991,-1.4366;.6423,-.0116,-2.1832;-1.7395,-.028,-.0082;-2.0548,.8427,.3042;-.9365,.1677,-.5446;-.3861,-3.3799,1.7054;-.4641,-3.9232,2.4957;-.3388,-2.4475,2.0172;-2.1854,2.5261,1.0063;-1.4706,2.4342,1.6911;-2.9911,2.7296,1.4924;-1.4185,4.2541,-.9319;-1.9188,3.9769,-1.706;-1.7504,3.6779,-.2068;-2.1156,-2.8117,-.4975;-1.6476,-3.126,.2945;-2.129,-1.847,-.3848;.0798,-3.2923,-2.1595;.7671,-3.3583,-1.4731;-.7347,-3.1036,-1.649;.982,3.122,-1.2145;1.4925,3.5943,-1.8788;1.7117,2.9015,.4139;.1094,3.5872,-1.1505;2.3987,1.8095,1.2381; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1284.9404762679 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 3.142e-02 Time for diagonalization 0.013 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 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:2.0549,2.7058,1.3092;.5905,2.3839,2.2613;.4504,-1.8952,-3.0662;1.8186,-3.3116,.0948;1.0805,-3.4466,.7277;2.1234,-.5736,.7073;2.1794,-1.5263,.5091;2.4637,-3.9954,.2999;1.6403,-.1972,-.0594;-.2198,2.1359,2.7589;-.2144,1.1634,2.7373;.6683,-1.0542,-3.5382;-.1299,-.8394,-4.0308;-.1877,-.7043,2.1865;.6934,-.629,1.7517;-.8096,-.488,1.4562;.5753,.4407,-1.3093;.7348,1.3991,-1.4366;.6423,-.0116,-2.1832;-1.7395,-.028,-.0082;-2.0548,.8427,.3042;-.9365,.1677,-.5446;-.3861,-3.3799,1.7054;-.4641,-3.9232,2.4957;-.3388,-2.4475,2.0172;-2.1854,2.5261,1.0063;-1.4706,2.4342,1.6911;-2.9911,2.7296,1.4924;-1.4185,4.2541,-.9319;-1.9188,3.9769,-1.706;-1.7504,3.6779,-.2068;-2.1156,-2.8117,-.4975;-1.6476,-3.126,.2945;-2.129,-1.847,-.3848;.0798,-3.2923,-2.1595;.7671,-3.3583,-1.4731;-.7347,-3.1036,-1.649;.982,3.122,-1.2145;1.4925,3.5943,-1.8788;1.7117,2.9015,.4139;.1094,3.5872,-1.1505;2.3987,1.8095,1.2381; 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 2994 GEPOL Volume 1606.0962 GEPOL Surface-area 1230.3779 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05359864 1284.94047627 -2352.99407491 -4035.01887829 1682.02480338 -0.09613481 -2129.32211288 1061.26851424 2.00639337 70.000107345914 70.000107345914 140.000214691828 -70.149852649862 -6.265933995204 -76.415786645066 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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40 41 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 H H 8.9153 0.5463 0.5377 8.8939 0.5307 8.9459 0.5484 0.5309 0.5434 8.9382 0.5526 8.9182 0.5428 8.9330 0.5483 0.5472 8.9407 0.5295 0.5342 8.9421 0.5385 0.5378 8.8956 0.5278 0.5309 8.8997 0.5280 0.5301 8.9119 0.5388 0.5307 8.9329 0.5490 0.5446 8.9430 0.5495 0.5525 8.8987 0.5288 0.5378 0.5265 0.5478 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 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 -0.9153 0.4537 0.4623 -0.8939 0.4693 -0.9459 0.4516 0.4691 0.4566 -0.9382 0.4474 -0.9182 0.4572 -0.9330 0.4517 0.4528 -0.9407 0.4705 0.4658 -0.9421 0.4615 0.4622 -0.8956 0.4722 0.4691 -0.8997 0.4720 0.4699 -0.9119 0.4612 0.4693 -0.9329 0.4510 0.4554 -0.9430 0.4505 0.4475 -0.8987 0.4712 0.4622 0.4735 0.4522 1.6272 0.8215 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0.1730 0.6571 0.6615 0.1563 0.1544 0.6549 0.6348 0.1562 0.1404 0.6769 0.6501 0.1006 0.1290 0.7606 0.6414 0.1073 0.6148 0.7621 0.1447 0.7726 0.6580 0.1779 0.7078 0.7101 0.1483 0.7020 0.6802 0.7610 0.1300 0.6216 0 1 0 39 0 41 1 9 2 11 2 34 3 4 3 6 3 7 3 35 4 22 5 6 5 8 5 14 8 16 9 10 9 26 10 13 11 12 11 18 13 14 13 15 13 24 15 19 16 17 16 18 16 21 17 37 19 20 19 21 19 33 20 25 22 23 22 24 22 32 25 26 25 27 25 30 28 29 28 30 28 40 31 32 31 33 31 36 34 35 34 36 37 38 37 39 37 40 -0.018740939 -1067.935558161171 -0.61144 -0.02946 -0.64090 -0.18722 0.32192 0.13471 -0.24818 -0.01895 -0.26713 0.70729 1.79778 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:2.0532,2.7162,1.3074;.5909,2.3891,2.2584;.4519,-1.8958,-3.0627;1.8136,-3.3204,.0907;1.0782,-3.453,.7269;2.1324,-.5807,.7085;2.1866,-1.5333,.5096;2.4596,-4.0032,.2966;1.6504,-.2031,-.0578;-.2199,2.1397,2.7546;-.2127,1.1673,2.7324;.6702,-1.0547,-3.5343;-.1272,-.8403,-4.0282;-.182,-.7067,2.1902;.6985,-.6308,1.7553;-.804,-.4883,1.4611;.5826,.4425,-1.3074;.742,1.4006,-1.4345;.6491,-.0093,-2.1816;-1.7334,-.0322,-.0098;-2.0501,.8383,.3013;-.9306,.1638,-.5463;-.3873,-3.3864,1.7066;-.4662,-3.9289,2.4974;-.3414,-2.4542,2.0175;-2.1898,2.5222,1.0021;-1.4724,2.4337,1.6845;-2.994,2.7261,1.4903;-1.4224,4.2588,-.9295;-1.923,3.9848,-1.7045;-1.7548,3.6805,-.2063;-2.1212,-2.8092,-.4968;-1.6529,-3.1235,.2946;-2.1336,-1.8442,-.384;.0742,-3.2936,-2.159;.7614,-3.3607,-1.4725;-.7398,-3.104,-1.6481;.9794,3.1297,-1.2122;1.4891,3.6021,-1.8774;1.7086,2.9131,.4127;.1047,3.5913,-1.1513;2.3962,1.8197,1.2356; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1284.1904684150 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 3.151e-02 Time for diagonalization 0.013 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 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:2.0532,2.7162,1.3074;.5909,2.3891,2.2584;.4519,-1.8958,-3.0627;1.8136,-3.3204,.0907;1.0782,-3.453,.7269;2.1324,-.5807,.7085;2.1866,-1.5333,.5096;2.4596,-4.0032,.2966;1.6504,-.2031,-.0578;-.2199,2.1397,2.7546;-.2127,1.1673,2.7324;.6702,-1.0547,-3.5343;-.1272,-.8403,-4.0282;-.182,-.7067,2.1902;.6985,-.6308,1.7553;-.804,-.4883,1.4611;.5826,.4425,-1.3074;.742,1.4006,-1.4345;.6491,-.0093,-2.1816;-1.7334,-.0322,-.0098;-2.0501,.8383,.3013;-.9306,.1638,-.5463;-.3873,-3.3864,1.7066;-.4662,-3.9289,2.4974;-.3414,-2.4542,2.0175;-2.1898,2.5222,1.0021;-1.4724,2.4337,1.6845;-2.994,2.7261,1.4903;-1.4224,4.2588,-.9295;-1.923,3.9848,-1.7045;-1.7548,3.6805,-.2063;-2.1212,-2.8092,-.4968;-1.6529,-3.1235,.2946;-2.1336,-1.8442,-.384;.0742,-3.2936,-2.159;.7614,-3.3607,-1.4725;-.7398,-3.104,-1.6481;.9794,3.1297,-1.2122;1.4891,3.6021,-1.8774;1.7086,2.9131,.4127;.1047,3.5913,-1.1513;2.3962,1.8197,1.2356; 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 2991 GEPOL Volume 1606.8275 GEPOL Surface-area 1231.6074 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05340609 1284.19046841 -2352.24387451 -4033.51860865 1681.27473414 -0.09627558 -2129.32123377 1061.26782768 2.00639384 70.000107641941 70.000107641941 140.000215283882 -70.149627788748 -6.265645024909 -76.415272813657 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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41 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 H H 8.9152 0.5464 0.5377 8.8939 0.5307 8.9456 0.5486 0.5309 0.5436 8.9382 0.5527 8.9182 0.5428 8.9326 0.5485 0.5472 8.9405 0.5297 0.5342 8.9419 0.5385 0.5379 8.8953 0.5277 0.5312 8.8996 0.5281 0.5300 8.9118 0.5388 0.5307 8.9329 0.5491 0.5445 8.9432 0.5495 0.5526 8.8987 0.5288 0.5377 0.5265 0.5478 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 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 -0.9152 0.4536 0.4623 -0.8939 0.4693 -0.9456 0.4514 0.4691 0.4564 -0.9382 0.4473 -0.9182 0.4572 -0.9326 0.4515 0.4528 -0.9405 0.4703 0.4658 -0.9419 0.4615 0.4621 -0.8953 0.4723 0.4688 -0.8996 0.4719 0.4700 -0.9118 0.4612 0.4693 -0.9329 0.4509 0.4555 -0.9432 0.4505 0.4474 -0.8987 0.4712 0.4623 0.4735 0.4522 1.6273 0.8215 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0.1728 0.6582 0.6623 0.1554 0.1536 0.6558 0.6349 0.1562 0.1396 0.6771 0.6502 0.1014 0.1289 0.7606 0.6426 0.1066 0.6153 0.7621 0.1446 0.7726 0.6581 0.1779 0.7085 0.7094 0.1482 0.7016 0.6805 0.7610 0.1306 0.6216 0 1 0 39 0 41 1 9 2 11 2 34 3 4 3 6 3 7 3 35 4 22 5 6 5 8 5 14 8 16 9 10 9 26 10 13 11 12 11 18 13 14 13 15 13 24 15 19 16 17 16 18 16 21 17 37 19 20 19 21 19 33 20 25 22 23 22 24 22 32 25 26 25 27 25 30 28 29 28 30 28 40 31 32 31 33 31 36 34 35 34 36 37 38 37 39 37 40 -0.018716705 -1067.935585957019 -0.61155 -0.03176 -0.64331 -0.17672 0.32350 0.14679 -0.25220 -0.01828 -0.27048 0.71313 1.81263 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:2.0469,2.7293,1.3052;.5872,2.3966,2.2526;.4498,-1.8959,-3.0588;1.8088,-3.3281,.0883;1.0721,-3.4615,.7229;2.1423,-.5885,.7107;2.1927,-1.5408,.5098;2.4526,-4.0137,.2919;1.6609,-.2071,-.0541;-.2206,2.1429,2.7504;-.2091,1.1707,2.7289;.6727,-1.0563,-3.5306;-.1235,-.8386,-4.0246;-.1761,-.7079,2.1925;.705,-.6366,1.7588;-.7971,-.4932,1.4619;.5921,.4432,-1.3044;.7444,1.4021,-1.4328;.6571,-.009,-2.1784;-1.7263,-.0359,-.0117;-2.0457,.8338,.2985;-.922,.1614,-.5456;-.3906,-3.3912,1.7079;-.4684,-3.9346,2.4982;-.3377,-2.4601,2.0203;-2.1926,2.5182,.9975;-1.4751,2.4331,1.68;-2.9973,2.7209,1.4855;-1.427,4.264,-.9265;-1.9254,3.9921,-1.7038;-1.7603,3.6832,-.2061;-2.1268,-2.8061,-.4957;-1.6595,-3.1227,.2951;-2.1355,-1.8409,-.3828;.0686,-3.2946,-2.1579;.7557,-3.3638,-1.4717;-.7457,-3.1045,-1.6479;.9753,3.1362,-1.2125;1.4855,3.611,-1.8764;1.708,2.9229,.4077;.1013,3.5986,-1.1492;2.3978,1.8349,1.2371; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1283.5903745482 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 3.157e-02 Time for diagonalization 0.013 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 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:2.0469,2.7293,1.3052;.5872,2.3966,2.2526;.4498,-1.8959,-3.0588;1.8088,-3.3281,.0883;1.0721,-3.4615,.7229;2.1423,-.5885,.7107;2.1927,-1.5408,.5098;2.4526,-4.0137,.2919;1.6609,-.2071,-.0541;-.2206,2.1429,2.7504;-.2091,1.1707,2.7289;.6727,-1.0563,-3.5306;-.1235,-.8386,-4.0246;-.1761,-.7079,2.1925;.705,-.6366,1.7588;-.7971,-.4932,1.4619;.5921,.4432,-1.3044;.7444,1.4021,-1.4328;.6571,-.009,-2.1784;-1.7263,-.0359,-.0117;-2.0457,.8338,.2985;-.922,.1614,-.5456;-.3906,-3.3912,1.7079;-.4684,-3.9346,2.4982;-.3377,-2.4601,2.0203;-2.1926,2.5182,.9975;-1.4751,2.4331,1.68;-2.9973,2.7209,1.4855;-1.427,4.264,-.9265;-1.9254,3.9921,-1.7038;-1.7603,3.6832,-.2061;-2.1268,-2.8061,-.4957;-1.6595,-3.1227,.2951;-2.1355,-1.8409,-.3828;.0686,-3.2946,-2.1579;.7557,-3.3638,-1.4717;-.7457,-3.1045,-1.6479;.9753,3.1362,-1.2125;1.4855,3.611,-1.8764;1.708,2.9229,.4077;.1013,3.5986,-1.1492;2.3978,1.8349,1.2371; 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 2993 GEPOL Volume 1607.3497 GEPOL Surface-area 1232.8203 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05323082 1283.59037455 -2351.64360537 -4032.33304563 1680.68944026 -0.09641724 -2129.32287984 1061.26964901 2.00639195 70.000106255514 70.000106255514 140.000212511028 -70.149862548645 -6.265444751280 -76.415307299925 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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0.7059 0.1842 0.1131 0.7760 0.1724 0.6594 0.6632 0.1543 0.1528 0.6571 0.6351 0.1564 0.1387 0.6772 0.6502 0.1026 0.1288 0.7606 0.6441 0.1058 0.6157 0.7621 0.1446 0.7726 0.6583 0.1778 0.7095 0.7083 0.1481 0.7011 0.6807 0.7610 0.1314 0.6218 0 1 0 39 0 41 1 9 2 11 2 34 3 4 3 6 3 7 3 35 4 22 5 6 5 8 5 14 8 16 9 10 9 26 10 13 11 12 11 18 13 14 13 15 13 24 15 19 16 17 16 18 16 21 17 37 19 20 19 21 19 33 20 25 22 23 22 24 22 32 25 26 25 27 25 30 28 29 28 30 28 40 31 32 31 33 31 36 34 35 34 36 37 38 37 39 37 40 -0.018695690 -1067.935591436006 -0.60388 -0.03280 -0.63668 -0.17648 0.32606 0.14957 -0.25773 -0.01789 -0.27563 0.70972 1.80396 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 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 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 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:2.0469,2.7293,1.3052;.5872,2.3966,2.2526;.4498,-1.8959,-3.0588;1.8088,-3.3281,.0883;1.0721,-3.4615,.7229;2.1423,-.5885,.7107;2.1927,-1.5408,.5098;2.4526,-4.0137,.2919;1.6609,-.2071,-.0541;-.2206,2.1429,2.7504;-.2091,1.1707,2.7289;.6727,-1.0563,-3.5306;-.1235,-.8386,-4.0246;-.1761,-.7079,2.1925;.705,-.6366,1.7588;-.7971,-.4932,1.4619;.5921,.4432,-1.3044;.7444,1.4021,-1.4328;.6571,-.009,-2.1784;-1.7263,-.0359,-.0117;-2.0457,.8338,.2985;-.922,.1614,-.5456;-.3906,-3.3912,1.7079;-.4684,-3.9346,2.4982;-.3377,-2.4601,2.0203;-2.1926,2.5182,.9975;-1.4751,2.4331,1.68;-2.9973,2.7209,1.4855;-1.427,4.264,-.9265;-1.9254,3.9921,-1.7038;-1.7603,3.6832,-.2061;-2.1268,-2.8061,-.4957;-1.6595,-3.1227,.2951;-2.1355,-1.8409,-.3828;.0686,-3.2946,-2.1579;.7557,-3.3638,-1.4717;-.7457,-3.1045,-1.6479;.9753,3.1362,-1.2125;1.4855,3.611,-1.8764;1.708,2.9229,.4077;.1013,3.5986,-1.1492;2.3978,1.8349,1.2371; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1283.5903745482 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 3.157e-02 Time for diagonalization 0.014 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 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s1;s38;s1;/rC:2.0469,2.7293,1.3052;.5872,2.3966,2.2526;.4498,-1.8959,-3.0588;1.8088,-3.3281,.0883;1.0721,-3.4615,.7229;2.1423,-.5885,.7107;2.1927,-1.5408,.5098;2.4526,-4.0137,.2919;1.6609,-.2071,-.0541;-.2206,2.1429,2.7504;-.2091,1.1707,2.7289;.6727,-1.0563,-3.5306;-.1235,-.8386,-4.0246;-.1761,-.7079,2.1925;.705,-.6366,1.7588;-.7971,-.4932,1.4619;.5921,.4432,-1.3044;.7444,1.4021,-1.4328;.6571,-.009,-2.1784;-1.7263,-.0359,-.0117;-2.0457,.8338,.2985;-.922,.1614,-.5456;-.3906,-3.3912,1.7079;-.4684,-3.9346,2.4982;-.3377,-2.4601,2.0203;-2.1926,2.5182,.9975;-1.4751,2.4331,1.68;-2.9973,2.7209,1.4855;-1.427,4.264,-.9265;-1.9254,3.9921,-1.7038;-1.7603,3.6832,-.2061;-2.1268,-2.8061,-.4957;-1.6595,-3.1227,.2951;-2.1355,-1.8409,-.3828;.0686,-3.2946,-2.1579;.7557,-3.3638,-1.4717;-.7457,-3.1045,-1.6479;.9753,3.1362,-1.2125;1.4855,3.611,-1.8764;1.708,2.9229,.4077;.1013,3.5986,-1.1492;2.3978,1.8349,1.2371; 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 2993 GEPOL Volume 1607.3497 GEPOL Surface-area 1232.8203 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05323493 1283.59037455 -2351.64360947 -4032.33289793 1680.68928846 -0.09641720 -2129.32282711 1061.26959218 2.00639201 70.000106256280 70.000106256280 140.000212512560 -70.149864215822 -6.265444322510 -76.415308538332 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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