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:3.19,-1.1999,-1.6479;-1.9668,2.3125,1.1348;2.044,.5433,-4.2757;1.0566,.5253,.978;1.9789,.7094,.7022;1.8699,2.6048,-1.9011;1.0433,2.6289,-1.3842;1.0925,.1522,1.8892;2.5268,2.2495,-1.2805;-2.7033,2.0853,1.7236;-2.3489,1.3797,2.2969;1.7413,.3556,-3.3818;1.7482,1.2182,-2.8985;-2.1217,.9583,-1.9516;-2.5962,1.4758,-2.6097;-2.8031,.6663,-1.29;.178,-1.7376,-.2444;.5116,-.8849,.1148;-.0572,-1.5634,-1.1899;-.4832,2.4367,-.2513;-1.0356,1.9341,-.8838;.0021,1.7541,.2563;-2.179,-1.79,1.044;-2.385,-2.7044,1.2607;-1.3211,-1.8139,.5502;-.527,-1.1184,-2.7663;.2612,-.6303,-3.0713;-1.1646,-.4113,-2.5395;-3.8059,.2209,-.0349;-3.5352,.9195,.5965;-3.3495,-.574,.2968;.9983,-3.2266,2.0726;1.9308,-3.4371,1.9724;.7373,-2.8704,1.2092;-1.7832,-.1524,3.1618;-1.9476,-.7966,2.4344;-2.376,-.4137,3.8728;3.5021,1.0244,-.1309;4.3103,1.029,.3908;3.5137,.1906,-.6551;.9281,-.729,3.3838;.974,-1.6291,3.0062;2.4727,-1.6099,-1.152;-.029,-.5479,3.4549;2.7299,-.7062,-2.3585; 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 1467.2352909976 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 3.074e-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:3.19,-1.1999,-1.6479;-1.9668,2.3125,1.1348;2.044,.5433,-4.2757;1.0566,.5253,.978;1.9789,.7094,.7022;1.8699,2.6048,-1.9011;1.0433,2.6289,-1.3842;1.0925,.1522,1.8892;2.5268,2.2495,-1.2805;-2.7033,2.0853,1.7236;-2.3489,1.3797,2.2969;1.7413,.3556,-3.3818;1.7482,1.2182,-2.8985;-2.1217,.9583,-1.9516;-2.5962,1.4758,-2.6097;-2.8031,.6663,-1.29;.178,-1.7376,-.2444;.5116,-.8849,.1148;-.0572,-1.5634,-1.1899;-.4832,2.4367,-.2513;-1.0356,1.9341,-.8838;.0021,1.7541,.2563;-2.179,-1.79,1.044;-2.385,-2.7044,1.2607;-1.3211,-1.8139,.5502;-.527,-1.1184,-2.7663;.2612,-.6303,-3.0713;-1.1646,-.4113,-2.5395;-3.8059,.2209,-.0349;-3.5352,.9195,.5965;-3.3495,-.574,.2968;.9983,-3.2266,2.0726;1.9308,-3.4371,1.9724;.7373,-2.8704,1.2092;-1.7832,-.1524,3.1618;-1.9476,-.7966,2.4344;-2.376,-.4137,3.8728;3.5021,1.0244,-.1309;4.3103,1.029,.3908;3.5137,.1906,-.6551;.9281,-.729,3.3838;.974,-1.6291,3.0062;2.4727,-1.6099,-1.152;-.029,-.5479,3.4549;2.7299,-.7062,-2.3585; 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 1718.9772 GEPOL Surface-area 1310.0032 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34640612 1467.23529100 -2611.58169712 -4503.17724148 1891.59554436 -0.10365730 -2281.42135945 1137.07495333 2.00639488 75.000111972925 75.000111972925 150.000223945851 -75.158067904128 -6.713210986699 -81.871278890827 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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3.7791 4.1300 4.4799 4.7511 5.1334 5.2349 5.6617 6.0782 6.4506 6.7520 7.1674 7.2892 7.7021 8.1267 8.3612 8.5478 8.8317 9.0005 9.0541 9.2728 9.3099 9.3389 9.5138 9.7757 9.8985 10.0430 10.0869 10.2645 21.8473 22.3522 22.4787 22.8210 23.0623 23.1071 23.2738 23.3792 23.5629 24.0456 24.1050 24.2978 24.5083 24.6794 24.9232 25.0401 25.1407 25.3516 25.5733 25.6323 25.9662 26.3259 26.3753 26.6246 26.8932 27.1674 27.2532 27.5371 27.6939 27.7495 27.9514 28.0623 28.3803 28.5726 28.7402 28.9774 29.3882 29.4779 29.6444 29.7858 30.1154 30.4504 30.7529 31.0518 31.1620 31.2898 31.5070 31.6469 31.9196 32.2869 32.5292 32.5335 32.7465 32.9232 33.0996 33.2543 33.4061 33.6435 33.9590 34.2076 34.3964 34.7227 34.9896 36.3280 37.1094 37.3880 37.7631 38.3909 38.6613 39.3563 39.4864 39.6633 40.1030 40.7040 41.6801 46.0687 47.0460 47.7119 48.0105 48.0610 48.1167 48.1801 48.2126 48.2909 48.3301 48.3678 48.4164 48.4445 48.4559 48.4847 48.5446 48.5712 48.5895 48.5943 48.6542 48.6630 48.6926 48.7268 48.7529 48.8201 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0.468894 -0.899449 0.468684 0.470174 -0.948871 0.462648 0.464862 -0.936807 0.455819 0.460327 -0.899312 0.471580 0.475575 -0.949502 0.455994 0.455876 -0.939576 0.447201 0.457634 -0.900952 0.462131 0.461683 -0.894290 0.473552 0.468887 -0.899799 0.470652 0.466049 -0.942449 0.445547 0.445448 0.454508 0.463900 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 8.9142 0.5596 0.5289 8.9390 0.5353 8.9261 0.5517 0.5402 0.5438 8.9322 0.5474 8.8982 0.5311 8.8994 0.5313 0.5298 8.9489 0.5374 0.5351 8.9368 0.5442 0.5397 8.8993 0.5284 0.5244 8.9495 0.5440 0.5441 8.9396 0.5528 0.5424 8.9010 0.5379 0.5383 8.8943 0.5264 0.5311 8.8998 0.5293 0.5340 8.9424 0.5545 0.5546 0.5455 0.5361 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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1.6088 0.8278 0.8108 1.6386 0.7710 0.8030 1.6943 0.7981 0.7649 1.6795 0.7644 0.8067 1.6008 0.8273 0.8043 0.8148 0.8075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1635 0.7567 0.6720 0.7184 0.1058 0.7609 0.6561 0.6393 0.1573 0.1329 0.1461 0.6931 0.7101 0.1738 0.1307 0.1760 0.6927 0.1501 0.1247 0.6299 0.1226 0.1354 0.7632 0.6145 0.1351 0.1343 0.1880 0.6447 0.6282 0.1705 0.1828 0.6779 0.6721 0.7605 0.6229 0.1146 0.1498 0.6895 0.6803 0.6780 0.6955 0.7730 0.7044 0.1357 0.6402 0.7641 0.1265 0.7615 0.6404 0.6911 0.6895 0 39 0 42 0 44 1 9 1 19 2 11 3 4 3 7 3 17 3 21 4 37 5 6 5 8 5 12 6 19 7 40 9 10 9 29 10 34 11 12 11 26 11 44 13 14 13 15 13 20 13 27 15 28 16 17 16 18 16 24 18 25 19 20 19 21 22 23 22 24 22 30 22 35 25 26 25 27 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021090562 -1144.219367450455 1.03186 0.18387 1.21573 -1.61841 -0.25376 -1.87217 -0.21337 -0.09946 -0.31283 2.25408 5.72942 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:3.1914,-1.1999,-1.647;-1.9663,2.3116,1.1346;2.0445,.5419,-4.2745;1.055,.5249,.9782;1.9776,.7086,.7034;1.8702,2.605,-1.9016;1.0438,2.6292,-1.3845;1.0899,.1529,1.8902;2.527,2.2501,-1.2807;-2.7033,2.0866,1.7239;-2.3505,1.3801,2.297;1.7405,.3553,-3.3808;1.7493,1.2184,-2.8982;-2.121,.958,-1.9522;-2.5956,1.4756,-2.6103;-2.8026,.6668,-1.2908;.175,-1.7377,-.2431;.5159,-.8865,.1152;-.0575,-1.5626,-1.1896;-.4833,2.4361,-.2519;-1.0355,1.9329,-.8841;.002,1.7536,.2561;-2.1819,-1.7896,1.045;-2.3911,-2.7044,1.2591;-1.3254,-1.8145,.5491;-.5279,-1.1194,-2.7665;.2604,-.6307,-3.0705;-1.1654,-.4122,-2.5392;-3.8056,.2229,-.0342;-3.5349,.9202,.5988;-3.3496,-.5728,.2967;1.0031,-3.2275,2.0716;1.9375,-3.4315,1.9693;.7385,-2.8721,1.2082;-1.7828,-.1519,3.1616;-1.9485,-.7961,2.4345;-2.3759,-.4134,3.8733;3.5013,1.024,-.1291;4.3099,1.0277,.3921;3.516,.1939,-.6597;.9282,-.73,3.3843;.9749,-1.6295,3.0054;2.4738,-1.6105,-1.1511;-.029,-.5492,3.4539;2.7306,-.7068,-2.3579; 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 1467.1278441247 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 3.075e-02 Time for diagonalization 0.015 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 0.030 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:3.1914,-1.1999,-1.647;-1.9663,2.3116,1.1346;2.0445,.5419,-4.2745;1.055,.5249,.9782;1.9776,.7086,.7034;1.8702,2.605,-1.9016;1.0438,2.6292,-1.3845;1.0899,.1529,1.8902;2.527,2.2501,-1.2807;-2.7033,2.0866,1.7239;-2.3505,1.3801,2.297;1.7405,.3553,-3.3808;1.7493,1.2184,-2.8982;-2.121,.958,-1.9522;-2.5956,1.4756,-2.6103;-2.8026,.6668,-1.2908;.175,-1.7377,-.2431;.5159,-.8865,.1152;-.0575,-1.5626,-1.1896;-.4833,2.4361,-.2519;-1.0355,1.9329,-.8841;.002,1.7536,.2561;-2.1819,-1.7896,1.045;-2.3911,-2.7044,1.2591;-1.3254,-1.8145,.5491;-.5279,-1.1194,-2.7665;.2604,-.6307,-3.0705;-1.1654,-.4122,-2.5392;-3.8056,.2229,-.0342;-3.5349,.9202,.5988;-3.3496,-.5728,.2967;1.0031,-3.2275,2.0716;1.9375,-3.4315,1.9693;.7385,-2.8721,1.2082;-1.7828,-.1519,3.1616;-1.9485,-.7961,2.4345;-2.3759,-.4134,3.8733;3.5013,1.024,-.1291;4.3099,1.0277,.3921;3.516,.1939,-.6597;.9282,-.73,3.3843;.9749,-1.6295,3.0054;2.4738,-1.6105,-1.1511;-.029,-.5492,3.4539;2.7306,-.7068,-2.3579; 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 3194 GEPOL Volume 1719.1804 GEPOL Surface-area 1310.2630 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34634242 1467.12784412 -2611.47418654 -4502.96562222 1891.49143568 -0.10375422 -2281.40890274 1137.06256032 2.00640579 75.000106187206 75.000106187206 150.000212374412 -75.156765199316 -6.713114146560 -81.869879345876 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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1.0000 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 -0.9140 0.4403 0.4711 -0.9389 0.4648 -0.9260 0.4483 0.4598 0.4561 -0.9321 0.4525 -0.8982 0.4689 -0.8994 0.4687 0.4702 -0.9489 0.4626 0.4647 -0.9369 0.4558 0.4603 -0.8993 0.4716 0.4756 -0.9495 0.4560 0.4559 -0.9397 0.4471 0.4576 -0.9008 0.4621 0.4615 -0.8942 0.4736 0.4689 -0.8998 0.4706 0.4660 -0.9424 0.4454 0.4455 0.4545 0.4639 1.6297 0.8270 0.7631 1.6444 0.8079 1.6199 0.8244 0.8187 0.8083 1.6031 0.8177 1.6891 0.8069 1.6894 0.7649 0.8056 1.6376 0.8103 0.8165 1.6342 0.8162 0.8112 1.6903 0.7628 0.7990 1.5992 0.8140 0.8160 1.6086 0.8279 0.8109 1.6388 0.7710 0.8031 1.6944 0.7981 0.7649 1.6795 0.7644 0.8067 1.6008 0.8275 0.8041 0.8148 0.8074 1.6297 0.8270 0.7631 1.6444 0.8079 1.6199 0.8244 0.8187 0.8083 1.6031 0.8177 1.6891 0.8069 1.6894 0.7649 0.8056 1.6376 0.8103 0.8165 1.6342 0.8162 0.8112 1.6903 0.7628 0.7990 1.5992 0.8140 0.8160 1.6086 0.8279 0.8109 1.6388 0.7710 0.8031 1.6944 0.7981 0.7649 1.6795 0.7644 0.8067 1.6008 0.8275 0.8041 0.8148 0.8074 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.1635 0.7569 0.6720 0.7184 0.1059 0.7610 0.6560 0.6393 0.1574 0.1330 0.1461 0.6932 0.7103 0.1738 0.1307 0.1760 0.6927 0.1502 0.1247 0.6299 0.1226 0.1353 0.7631 0.6147 0.1352 0.1343 0.1878 0.6445 0.6282 0.1705 0.1829 0.6779 0.6720 0.7604 0.6230 0.1148 0.1497 0.6895 0.6803 0.6780 0.6954 0.7731 0.7045 0.1357 0.6402 0.7641 0.1266 0.7616 0.6405 0.6912 0.6894 0 39 0 42 0 44 1 9 1 19 2 11 3 4 3 7 3 17 3 21 4 37 5 6 5 8 5 12 6 19 7 40 9 10 9 29 10 34 11 12 11 26 11 44 13 14 13 15 13 20 13 27 15 28 16 17 16 18 16 24 18 25 19 20 19 21 22 23 22 24 22 30 22 35 25 26 25 27 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021087105 -1144.219318361565 1.03731 0.18549 1.22280 -1.61683 -0.25304 -1.86987 -0.22481 -0.09981 -0.32461 2.25766 5.73851 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:3.1947,-1.1997,-1.6465;-1.9664,2.3121,1.1348;2.0447,.5406,-4.2721;1.0543,.5245,.9781;1.9769,.7079,.7032;1.8706,2.6055,-1.9031;1.0446,2.6294,-1.3854;1.0895,.1519,1.8903;2.5277,2.2517,-1.2819;-2.7033,2.0878,1.7247;-2.3502,1.3811,2.2975;1.7394,.3544,-3.3788;1.7487,1.2179,-2.8968;-2.1198,.957,-1.9529;-2.594,1.475,-2.6112;-2.8018,.668,-1.2916;.1719,-1.7372,-.2409;.5097,-.8833,.1164;-.0615,-1.5636,-1.1881;-.4833,2.4345,-.2522;-1.0353,1.9312,-.8848;.002,1.7514,.2555;-2.1875,-1.7894,1.0447;-2.4032,-2.7038,1.2559;-1.3301,-1.817,.5508;-.529,-1.1214,-2.7661;.2595,-.632,-3.0692;-1.1662,-.4139,-2.5392;-3.8059,.226,-.0332;-3.5339,.9238,.599;-3.3498,-.5695,.2984;1.0137,-3.2273,2.0678;1.9504,-3.4234,1.9638;.7462,-2.8726,1.2044;-1.7827,-.1519,3.1609;-1.9509,-.7959,2.4341;-2.3761,-.4132,3.8733;3.5018,1.025,-.1297;4.3089,1.0282,.3938;3.5144,.1903,-.6537;.9277,-.7313,3.3843;.9762,-1.6303,3.0045;2.4772,-1.6115,-1.1506;-.0299,-.5524,3.453;2.7324,-.7072,-2.3571; 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 1466.9759351295 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 3.080e-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:3.1947,-1.1997,-1.6465;-1.9664,2.3121,1.1348;2.0447,.5406,-4.2721;1.0543,.5245,.9781;1.9769,.7079,.7032;1.8706,2.6055,-1.9031;1.0446,2.6294,-1.3854;1.0895,.1519,1.8903;2.5277,2.2517,-1.2819;-2.7033,2.0878,1.7247;-2.3502,1.3811,2.2975;1.7394,.3544,-3.3788;1.7487,1.2179,-2.8968;-2.1198,.957,-1.9529;-2.594,1.475,-2.6112;-2.8018,.668,-1.2916;.1719,-1.7372,-.2409;.5097,-.8833,.1164;-.0615,-1.5636,-1.1881;-.4833,2.4345,-.2522;-1.0353,1.9312,-.8848;.002,1.7514,.2555;-2.1875,-1.7894,1.0447;-2.4032,-2.7038,1.2559;-1.3301,-1.817,.5508;-.529,-1.1214,-2.7661;.2595,-.632,-3.0692;-1.1662,-.4139,-2.5392;-3.8059,.226,-.0332;-3.5339,.9238,.599;-3.3498,-.5695,.2984;1.0137,-3.2273,2.0678;1.9504,-3.4234,1.9638;.7462,-2.8726,1.2044;-1.7827,-.1519,3.1609;-1.9509,-.7959,2.4341;-2.3761,-.4132,3.8733;3.5018,1.025,-.1297;4.3089,1.0282,.3938;3.5144,.1903,-.6537;.9277,-.7313,3.3843;.9762,-1.6303,3.0045;2.4772,-1.6115,-1.1506;-.0299,-.5524,3.453;2.7324,-.7072,-2.3571; 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 3186 GEPOL Volume 1719.2714 GEPOL Surface-area 1310.6446 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34634278 1466.97593513 -2611.32227791 -4502.66282683 1891.34054892 -0.10388824 -2281.39879013 1137.05244735 2.00641474 75.000110814718 75.000110814718 150.000221629435 -75.155318240972 -6.713007180810 -81.868325421782 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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48.8603 48.8995 48.9503 48.9875 49.0601 49.0945 49.1124 49.2118 49.3134 49.3973 49.4812 49.5654 49.7386 49.9650 50.1093 50.2745 50.9874 51.4746 51.6692 51.8232 52.7250 52.8935 53.0959 53.4649 53.7837 53.9713 54.1876 54.3097 54.8760 55.1720 55.4540 55.5509 55.6223 55.8289 56.4674 67.3826 67.6976 68.1073 68.4374 68.8565 69.1878 69.3445 69.8178 69.9198 70.1172 70.1616 70.8293 71.2357 72.0305 73.0355 73.1736 73.5739 73.8996 74.1335 74.2035 74.4133 74.7334 74.7531 74.8591 75.0270 75.3211 75.8073 75.9775 76.1546 76.4463 686.5866 687.9610 689.4939 690.2193 692.0514 692.7362 693.5291 693.8392 694.7412 695.2080 695.5287 696.0312 696.4701 696.7617 697.4987 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 -0.913749 0.440347 0.471029 -0.938693 0.464770 -0.925797 0.448315 0.459873 0.456156 -0.931998 0.452553 -0.898225 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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 -0.9137 0.4403 0.4710 -0.9387 0.4648 -0.9258 0.4483 0.4599 0.4562 -0.9320 0.4526 -0.8982 0.4689 -0.8992 0.4688 0.4702 -0.9489 0.4626 0.4645 -0.9370 0.4558 0.4604 -0.8992 0.4718 0.4756 -0.9494 0.4559 0.4559 -0.9401 0.4470 0.4574 -0.9009 0.4620 0.4615 -0.8941 0.4736 0.4689 -0.8999 0.4705 0.4660 -0.9424 0.4454 0.4456 0.4545 0.4639 1.6301 0.8269 0.7631 1.6446 0.8079 1.6202 0.8244 0.8187 0.8083 1.6033 0.8177 1.6891 0.8069 1.6897 0.7648 0.8057 1.6376 0.8102 0.8166 1.6341 0.8162 0.8111 1.6904 0.7627 0.7991 1.5993 0.8140 0.8159 1.6081 0.8280 0.8111 1.6387 0.7711 0.8032 1.6946 0.7980 0.7649 1.6793 0.7645 0.8068 1.6009 0.8275 0.8038 0.8148 0.8074 1.6301 0.8269 0.7631 1.6446 0.8079 1.6202 0.8244 0.8187 0.8083 1.6033 0.8177 1.6891 0.8069 1.6897 0.7648 0.8057 1.6376 0.8102 0.8166 1.6341 0.8162 0.8111 1.6904 0.7627 0.7991 1.5993 0.8140 0.8159 1.6081 0.8280 0.8111 1.6387 0.7711 0.8032 1.6946 0.7980 0.7649 1.6793 0.7645 0.8068 1.6009 0.8275 0.8038 0.8148 0.8074 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.1637 0.7572 0.6721 0.7183 0.1059 0.7610 0.6561 0.6392 0.1575 0.1330 0.1461 0.6933 0.7104 0.1739 0.1306 0.1761 0.6928 0.1505 0.1247 0.6297 0.1226 0.1353 0.7631 0.6149 0.1352 0.1343 0.1876 0.6444 0.6283 0.1705 0.1829 0.6779 0.6719 0.7603 0.6230 0.1152 0.1496 0.6896 0.6802 0.6778 0.6952 0.7731 0.7044 0.1357 0.6403 0.7642 0.1267 0.7617 0.6403 0.6913 0.6893 0 39 0 42 0 44 1 9 1 19 2 11 3 4 3 7 3 17 3 21 4 37 5 6 5 8 5 12 6 19 7 40 9 10 9 29 10 34 11 12 11 26 11 44 13 14 13 15 13 20 13 27 15 28 16 17 16 18 16 24 18 25 19 20 19 21 22 23 22 24 22 30 22 35 25 26 25 27 28 29 28 30 31 32 31 33 31 41 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021082460 -1144.219330171072 1.02729 0.18664 1.21393 -1.61619 -0.25126 -1.86746 -0.22216 -0.09979 -0.32195 2.25048 5.72027 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:3.1947,-1.1997,-1.6465;-1.9664,2.3121,1.1348;2.0447,.5406,-4.2721;1.0543,.5245,.9781;1.9769,.7079,.7032;1.8706,2.6055,-1.9031;1.0446,2.6294,-1.3854;1.0895,.1519,1.8903;2.5277,2.2517,-1.2819;-2.7033,2.0878,1.7247;-2.3502,1.3811,2.2975;1.7394,.3544,-3.3788;1.7487,1.2179,-2.8968;-2.1198,.957,-1.9529;-2.594,1.475,-2.6112;-2.8018,.668,-1.2916;.1719,-1.7372,-.2409;.5097,-.8833,.1164;-.0615,-1.5636,-1.1881;-.4833,2.4345,-.2522;-1.0353,1.9312,-.8848;.002,1.7514,.2555;-2.1875,-1.7894,1.0447;-2.4032,-2.7038,1.2559;-1.3301,-1.817,.5508;-.529,-1.1214,-2.7661;.2595,-.632,-3.0692;-1.1662,-.4139,-2.5392;-3.8059,.226,-.0332;-3.5339,.9238,.599;-3.3498,-.5695,.2984;1.0137,-3.2273,2.0678;1.9504,-3.4234,1.9638;.7462,-2.8726,1.2044;-1.7827,-.1519,3.1609;-1.9509,-.7959,2.4341;-2.3761,-.4132,3.8733;3.5018,1.025,-.1297;4.3089,1.0282,.3938;3.5144,.1903,-.6537;.9277,-.7313,3.3843;.9762,-1.6303,3.0045;2.4772,-1.6115,-1.1506;-.0299,-.5524,3.453;2.7324,-.7072,-2.3571; 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 1466.9759351295 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 3.080e-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:3.1947,-1.1997,-1.6465;-1.9664,2.3121,1.1348;2.0447,.5406,-4.2721;1.0543,.5245,.9781;1.9769,.7079,.7032;1.8706,2.6055,-1.9031;1.0446,2.6294,-1.3854;1.0895,.1519,1.8903;2.5277,2.2517,-1.2819;-2.7033,2.0878,1.7247;-2.3502,1.3811,2.2975;1.7394,.3544,-3.3788;1.7487,1.2179,-2.8968;-2.1198,.957,-1.9529;-2.594,1.475,-2.6112;-2.8018,.668,-1.2916;.1719,-1.7372,-.2409;.5097,-.8833,.1164;-.0615,-1.5636,-1.1881;-.4833,2.4345,-.2522;-1.0353,1.9312,-.8848;.002,1.7514,.2555;-2.1875,-1.7894,1.0447;-2.4032,-2.7038,1.2559;-1.3301,-1.817,.5508;-.529,-1.1214,-2.7661;.2595,-.632,-3.0692;-1.1662,-.4139,-2.5392;-3.8059,.226,-.0332;-3.5339,.9238,.599;-3.3498,-.5695,.2984;1.0137,-3.2273,2.0678;1.9504,-3.4234,1.9638;.7462,-2.8726,1.2044;-1.7827,-.1519,3.1609;-1.9509,-.7959,2.4341;-2.3761,-.4132,3.8733;3.5018,1.025,-.1297;4.3089,1.0282,.3938;3.5144,.1903,-.6537;.9277,-.7313,3.3843;.9762,-1.6303,3.0045;2.4772,-1.6115,-1.1506;-.0299,-.5524,3.453;2.7324,-.7072,-2.3571; 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 3186 GEPOL Volume 1719.2714 GEPOL Surface-area 1310.6446 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34638637 1466.97593513 -2611.32232150 -4502.66533894 1891.34301744 -0.10388710 -2281.40176380 1137.05537743 2.00641218 75.000110817222 75.000110817222 150.000221634444 -75.155398391466 -6.713009757790 -81.868408149255 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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