Supplementary Material (ESI) for PCCP This journal is © The Owner Societies 2005 Supporting Information for: How Well Can New-Generation Density Functional Methods Describe Stacking Interactions in Biological Systems? Yan Zhao and Donald G. Truhlar To be published in PCCP This supporting information was prepared on May 26, 2005, and this is a text file for the Gaussian03 input of the geometries used in the present study. ******************************************************************* #METHOD scf=tight IOps A 0 1 N -1.92524600 0.51912600 0.00038900 C -1.21564400 -0.60374000 -0.00057200 C 0.17938900 -0.51355400 -0.00053000 C 0.70171600 0.76540000 -0.00018400 N 0.01932900 1.90243100 -0.00001200 C -1.28125000 1.68201400 0.00036200 N 1.17021600 -1.45913900 0.00004600 C 2.26317100 -0.76519300 0.00030300 N 2.05070500 0.58137000 0.00032800 N -1.85479100 -1.77973200 -0.00396300 H -1.91096700 2.55748700 0.00090600 H 3.25444700 -1.17673000 0.00084600 H 2.74164600 1.30385400 -0.00108500 H -2.85231300 -1.78920300 0.01274900 H -1.33859500 -2.63335300 0.01279600 ******************************************************************* #METHOD scf=tight IOps C geometry 0 1 C 1.17233400 -0.52022500 0.00012800 N 1.26892900 0.87981700 0.00210700 C 0.20187500 1.69339600 -0.00012300 C -1.04036900 1.17683600 -0.00138900 C -1.12037500 -0.25132600 0.00000500 N -0.08041300 -1.03897200 0.00100900 O 2.19640100 -1.16243400 -0.00161200 N -2.33053200 -0.83385300 -0.00047900 H 2.20339300 1.23980700 0.00106500 H 0.39724700 2.75192100 -0.00051100 H -1.91273100 1.80262900 -0.00346300 H -3.17381400 -0.30385500 0.00306400 H -2.37198400 -1.83206600 0.00256200 ******************************************************************* #METHOD scf=tight IOps G 0 1 O -0.20447000 2.65696600 -0.00318800 C -0.21802300 1.45140800 0.00284100 N -1.45983600 0.77712300 -0.00402500 C -1.65187400 -0.56527000 -0.00283500 N -0.68481300 -1.42717700 0.00626700 C 0.52779000 -0.84078900 -0.00064900 C 0.84706500 0.49951800 0.00782300 N 2.20124200 0.67919300 0.00800200 C 2.68697400 -0.51718900 0.00100400 N 1.71818800 -1.48285800 -0.00419500 N -2.93851400 -0.99860900 -0.05914900 H -2.24783100 1.39478900 -0.07205600 H 3.73050900 -0.76636100 -0.00094400 H 1.84580600 -2.47438700 -0.01085200 H -3.04290900 -1.98211600 0.09210700 H -3.65527800 -0.42741900 0.33985000 ******************************************************************* #METHOD scf=tight IOps T 0 1 N -1.11294200 -1.22801900 -0.00048000 C 0.23353200 -1.46841900 -0.00009700 C 1.14396100 -0.48848500 -0.00023800 C 0.66139400 0.88537000 -0.00106500 N -0.71797100 1.02041700 -0.00075800 C -1.65843400 0.02703700 -0.00068900 C 2.61375800 -0.70583700 0.00051300 O 1.37202800 1.86258000 0.00061500 O -2.84733000 0.22971000 0.00118300 H -1.77305000 -1.97962900 0.00089500 H 0.51218200 -2.50829300 0.00043900 H -1.07507300 1.95898400 0.00035100 H 3.06940600 -0.24559600 -0.87078900 H 3.06872400 -0.24465300 0.87167300 H 2.85135500 -1.76391400 0.00117900 ******************************************************************* #METHOD scf=tight IOps U 0 1 O -2.28857200 -0.99706000 -0.00074100 C -1.27340400 -0.34525300 0.00006300 N -0.03443300 -0.97674100 0.00075400 C 1.20423500 -0.39883500 -0.00007700 N 1.16521200 0.97448000 -0.00128900 C 0.00646300 1.69144600 0.00012800 C -1.19224800 1.10068900 0.00080300 O 2.23629900 -1.02037400 0.00028500 H -0.04487400 -1.98090600 -0.00014400 H 2.05825000 1.42544100 0.00064700 H 0.12518400 2.76067100 0.00017100 H -2.10610700 1.66181600 0.00121700 ******************************************************************* #METHOD scf=tight IOps A...T Stacking 0 1 N -2.00016100 0.79470600 1.22794900 C -0.95473000 1.66989400 1.33741500 C -0.22191400 2.05613100 0.28618000 C -0.55000900 1.48737900 -1.01078500 N -1.65354200 0.64916700 -1.02115900 C -2.37745200 0.21409800 0.05135400 C 0.91186400 3.01288100 0.36096500 O 0.06255300 1.70092900 -2.03264300 O -3.26396700 -0.60633700 -0.02738800 H -2.48736400 0.47559500 2.04132500 H -0.76082200 2.02801600 2.33352500 H -1.85362400 0.20008100 -1.89726300 H 1.83996300 2.53215400 0.06905100 H 0.75186800 3.84594100 -0.31662000 H 1.02916300 3.39733100 1.36796500 N 2.49171800 -0.09572300 0.89753800 C 2.09138200 -0.42662100 -0.32666800 C 0.97929400 -1.26583400 -0.46001700 C 0.35733600 -1.64113800 0.71794000 N 0.72117500 -1.30360700 1.94939200 C 1.80088700 -0.54448800 1.93989900 N 0.33022700 -1.77848800 -1.55077600 C -0.65703000 -2.44595000 -1.04138700 N -0.69330000 -2.40727600 0.31960800 N 2.76397300 0.03807400 -1.38871800 H 2.17366800 -0.23932500 2.90531900 H -1.39631100 -2.98416700 -1.60333500 H -1.40693900 -2.79077900 0.90643600 H 3.43105500 0.76345900 -1.22053800 H 2.29224300 0.03888400 -2.27182000 ******************************************************************* #METHOD scf=tight IOps G...C stacking 0 1 C -1.84020300 1.09432700 0.77482800 N -1.06392800 0.38088500 1.68266700 C -1.05740300 -0.96567700 1.74058100 C -1.84137600 -1.67662200 0.91469300 C -2.62222700 -0.92330900 -0.01323600 N -2.63105400 0.38670400 -0.05519700 O -1.72168800 2.30917500 0.74737700 N -3.41164600 -1.57364400 -0.88197700 H -0.45250100 0.93147100 2.25456800 H -0.39447500 -1.41742700 2.45738400 H -1.83612000 -2.74969600 0.91711800 H -3.20271500 -2.52657900 -1.09687200 H -3.78658700 -1.01913200 -1.62599900 O -0.30384100 -1.13603900 -1.94807400 C 0.46944000 -0.46650900 -1.30113400 N 0.32096000 0.92896600 -1.26050000 C 1.07317500 1.80710300 -0.54871800 N 2.10019000 1.44716700 0.16528600 C 2.31381800 0.12148700 0.13142900 C 1.58741600 -0.86176300 -0.50522500 N 2.11342000 -2.09885000 -0.25441600 C 3.13226400 -1.86998700 0.50632700 N 3.30365800 -0.54032600 0.77783600 N 0.72815000 3.11471800 -0.65046800 H -0.46500600 1.27605100 -1.78304800 H 3.79503000 -2.61543100 0.90195600 H 4.02949800 -0.11676800 1.31968000 H 1.26986300 3.69031100 -0.03438300 H -0.26042400 3.28847100 -0.56471300 ******************************************************************* #METHOD scf=tight IOps C...C antiparallel stacking 0 1 C 0.75510800 -1.01600600 -1.54663100 N -0.50372900 -1.58201600 -1.75077000 C -1.63336500 -0.85752000 -1.85134000 C -1.57583000 0.48261600 -1.81114600 C -0.27561400 1.04464100 -1.64776500 N 0.81849000 0.33690000 -1.52805300 O 1.69971200 -1.76235100 -1.37744300 N -0.15325000 2.38615700 -1.62220100 H -0.52088600 -2.58232700 -1.77885200 H -2.55332400 -1.40478600 -1.95838700 H -2.45822700 1.09087800 -1.85781800 H -0.94665900 2.93510800 -1.36067000 H 0.75097300 2.74099400 -1.38490300 C -0.75510800 1.01600600 1.54663100 N 0.50372900 1.58201600 1.75077000 C 1.63336500 0.85752000 1.85134000 C 1.57583000 -0.48261600 1.81114600 C 0.27561400 -1.04464100 1.64776500 N -0.81849000 -0.33690000 1.52805300 O -1.69971200 1.76235100 1.37744300 N 0.15325000 -2.38615700 1.62220100 H 0.52088600 2.58232700 1.77885200 H 2.55332400 1.40478600 1.95838700 H 2.45822700 -1.09087800 1.85781800 H 0.94665900 -2.93510800 1.36067000 H -0.75097300 -2.74099400 1.38490300 ******************************************************************* #METHOD scf=tight IOps C...C displaced stacking 0 1 C -0.85376800 -1.68068900 -0.80480900 N -0.82815900 -1.43714400 0.57191300 C 0.28886600 -1.50185200 1.31461600 C 1.45920600 -1.83812500 0.74162300 C 1.41948500 -2.05727200 -0.66626200 N 0.33352600 -1.97412500 -1.38969700 O -1.91292200 -1.59288600 -1.38772300 N 2.56801500 -2.32120800 -1.31995300 H -1.70786000 -1.18560000 0.97997200 H 0.19683700 -1.24761100 2.35625500 H 2.37376000 -1.85565400 1.30284200 H 3.39702900 -2.55467300 -0.81703600 H 2.49469600 -2.60023400 -2.27718700 C 0.85376800 1.68068900 0.80480900 N 0.82815900 1.43714400 -0.57191300 C -0.28886600 1.50185200 -1.31461600 C -1.45920600 1.83812500 -0.74162300 C -1.41948500 2.05727200 0.66626200 N -0.33352600 1.97412500 1.38969700 O 1.91292200 1.59288600 1.38772300 N -2.56801500 2.32120800 1.31995300 H 1.70786000 1.18560000 -0.97997200 H -0.19683700 1.24761100 -2.35625500 H -2.37376000 1.85565400 -1.30284200 H -3.39702900 2.55467300 0.81703600 H -2.49469600 2.60023400 2.27718700 ******************************************************************* #METHOD scf=tight IOps C...C parallel stacking 0 1 C 0.918196 -0.921509 0.000000 N -0.369369 -1.514131 0.000000 C -1.525251 -0.808201 0.000000 C -1.485860 0.556831 0.000000 C -0.172365 1.145560 0.000000 N 0.952696 0.454027 0.000000 O 1.902046 -1.650842 0.000000 N -0.059643 2.501884 0.000000 H -0.369376 -2.530931 0.000000 H -2.453346 -1.381336 0.000000 H -2.397789 1.150603 0.000000 H -0.868459 3.105290 0.000000 H 0.869663 2.904066 0.000000 C 0.918196 -0.921509 3.400000 N -0.369369 -1.514131 3.400000 C -1.525251 -0.808201 3.400000 C -1.485860 0.556831 3.400000 C -0.172365 1.145560 3.400000 N 0.952696 0.454027 3.400000 O 1.902046 -1.650842 3.400000 N -0.059643 2.501884 3.400000 H -0.369376 -2.530931 3.400000 H -2.453346 -1.381336 3.400000 H -2.397789 1.150603 3.400000 H -0.868459 3.105290 3.400000 H 0.869663 2.904066 3.400000 ******************************************************************* #METHOD scf=tight IOps C...C (MP2/6-31G**) face to face stacking for vertical separation profile 0 1 C 0.918196 -0.921509 0.000000 N -0.369369 -1.514131 0.000000 C -1.525251 -0.808201 0.000000 C -1.485860 0.556831 0.000000 C -0.172365 1.145560 0.000000 N 0.952696 0.454027 0.000000 O 1.902046 -1.650842 0.000000 N -0.059643 2.501884 0.000000 H -0.369376 -2.530931 0.000000 H -2.453346 -1.381336 0.000000 H -2.397789 1.150603 0.000000 H -0.868459 3.105290 0.000000 H 0.869663 2.904066 0.000000 C -0.918196 -0.921509 3.300000 N 0.369369 -1.514131 3.300000 C 1.525251 -0.808201 3.300000 C 1.485860 0.556831 3.300000 C 0.172365 1.145560 3.300000 N -0.952696 0.454027 3.300000 O -1.902046 -1.650842 3.300000 N 0.059643 2.501884 3.300000 H 0.369376 -2.530931 3.300000 H 2.453346 -1.381336 3.300000 H 2.397789 1.150603 3.300000 H 0.868459 3.105290 3.300000 H -0.869663 2.904066 3.300000 ******************************************************************* #METHOD scf=tight IOps U...U Stacking 0 1 O 2.37179300 0.24679400 -1.90357700 C 2.05879700 0.15364200 -0.74247100 N 2.05401000 1.23141400 0.10781100 C 1.57449100 1.17446700 1.37837800 C 1.13252400 0.03140100 1.91583100 C 1.12674400 -1.17428200 1.11754600 N 1.66238500 -1.01412300 -0.15292100 O 0.69067200 -2.24797000 1.46633600 H 2.27443300 2.11048500 -0.31841900 H 1.57092500 2.10786000 1.91273400 H 0.75358100 -0.01734600 2.91785100 H 1.58247800 -1.80138800 -0.77463500 O -1.01620300 2.61848800 -0.27981700 C -1.42747100 1.48351600 -0.19143800 N -1.00321900 0.51512400 -1.09258200 C -1.30217000 -0.82153100 -1.08737000 N -2.16129900 -1.18656900 -0.08382900 C -2.64570900 -0.31335800 0.83902100 C -2.34098400 0.98937000 0.81348600 O -0.84643600 -1.60940500 -1.87730700 H -0.37039200 0.81119400 -1.81793700 H -2.31211900 -2.17262200 0.00551400 H -3.29114600 -0.74195800 1.58524000 H -2.72682800 1.68023600 1.53731800 ******************************************************************* %mem=1500mb #METHOD scf=tight IOps Phe30-Phe49 0 1 C 0 -3.251000 -3.483750 -1.030950 1 C 0 -3.251000 -3.483750 0.344250 1 C 0 -2.058300 -3.483750 1.047550 1 C 0 -0.867200 -3.450350 0.357450 1 C 0 -0.919200 -3.454150 -1.041350 1 C 0 -2.094600 -3.464750 -1.722350 1 C 0 0.436000 -3.384250 1.071850 1 C 0 0.752300 -4.621650 1.933650 1 C 0 2.229800 -4.665150 2.207850 1 C 0 3.166200 -5.426750 1.252150 1 N 0 0.040700 -4.583150 3.196050 1 O 0 2.688900 -4.095550 3.189750 1 H 0 -4.202500 -3.486150 -1.558750 1 H 0 -4.193700 -3.495250 0.884950 1 H 0 -2.049400 -3.499950 2.132250 1 H 0 0.020700 -3.426550 -1.590550 1 H 0 -2.094900 -3.461350 -2.809350 1 H 0 0.481100 -2.515350 1.738050 1 H 0 1.239700 -3.235750 0.339950 1 H 0 0.454100 -5.517850 1.375850 1 H 0 3.020600 -6.504650 1.395050 1 H 0 2.934600 -5.209150 0.204050 1 H 0 4.202500 -5.170950 1.474150 1 H 0 0.057200 -5.502150 3.631750 1 H 0 0.566100 -3.970550 3.818750 1 C 0 0.426200 0.267750 0.740150 2 C 0 -0.050500 0.223250 -0.526550 2 C 0 0.588300 0.968050 -1.486750 2 C 0 1.684700 1.749450 -1.225350 2 C 0 2.165400 1.771250 0.052750 2 C 0 1.530700 1.015050 1.041650 2 C 0 2.318600 2.565850 -2.294350 2 C 0 1.635100 3.911950 -2.545850 2 C 0 1.590200 4.750150 -1.270550 2 C 0 2.830500 5.575650 -0.886150 2 N 0 2.320700 4.607850 -3.630350 2 O 0 0.619400 4.791550 -0.550350 2 H 0 -0.069500 -0.292250 1.529250 2 H 0 -0.915600 -0.379150 -0.783550 2 H 0 0.208700 0.937950 -2.508050 2 H 0 3.041100 2.363250 0.308350 2 H 0 1.914200 1.036750 2.058150 2 H 0 2.320000 2.035350 -3.253450 2 H 0 3.373100 2.750450 -2.046850 2 H 0 0.594500 3.734350 -2.838150 2 H 0 2.751300 5.830650 0.170950 2 H 0 3.770500 5.043350 -1.069850 2 H 0 2.865000 6.504650 -1.466150 2 H 0 1.892500 5.509750 -3.818750 2 H 0 3.296200 4.774850 -3.401150 2 ******************************************************************* %mem=1500mb #METHOD scf=tight IOps Phe30-Lys46 0 1 C 0 0.063200 -2.761700 -0.464800 1 C 0 0.687300 -2.621100 -1.658500 1 C 0 2.050800 -2.458100 -1.662500 1 C 0 2.807300 -2.435900 -0.518900 1 C 0 2.166800 -2.595900 0.676300 1 C 0 0.780400 -2.768000 0.698800 1 C 0 4.277800 -2.220000 -0.575400 1 C 0 4.694700 -0.750300 -0.673600 1 C 0 4.140900 0.055200 0.499200 1 C 0 4.907300 0.039700 1.833200 1 N 0 6.149800 -0.664900 -0.754000 1 O 0 3.123600 0.704700 0.422700 1 H 0 -1.010600 -2.930400 -0.417500 1 H 0 0.134600 -2.638900 -2.593000 1 H 0 2.560800 -2.344700 -2.619000 1 H 0 2.725200 -2.602200 1.609500 1 H 0 0.272900 -2.907800 1.649100 1 H 0 4.722300 -2.726000 -1.440100 1 H 0 4.753800 -2.659300 0.312100 1 H 0 4.261600 -0.316600 -1.581400 1 H 0 4.222700 0.359900 2.619000 1 H 0 5.319000 -0.945500 2.078300 1 H 0 5.747000 0.742900 1.797400 1 H 0 6.459500 0.300700 -0.817900 1 H 0 6.587500 -1.072600 0.067100 1 C 0 -3.228100 -0.663000 0.000800 2 C 0 -2.737000 0.229300 -1.125400 2 C 0 -1.770500 1.298900 -0.665800 2 C 0 -2.382800 2.316500 0.295400 2 N 0 -3.646900 2.892300 -0.346700 2 C 0 -4.166600 -1.734500 -0.568900 2 C 0 -4.432600 -2.771100 0.486500 2 C 0 -5.697100 -2.691300 1.360900 2 N 0 -5.406400 -1.172800 -1.123600 2 O 0 -3.633700 -3.672300 0.637000 2 H 0 -2.386900 -1.158500 0.495800 2 H 0 -3.758600 -0.085500 0.771500 2 H 0 -3.588000 0.675500 -1.646500 2 H 0 -2.232400 -0.405200 -1.866200 2 H 0 -1.404400 1.846000 -1.542500 2 H 0 -0.892200 0.838900 -0.192900 2 H 0 -1.690900 3.149700 0.449800 2 H 0 -2.574200 1.866000 1.281800 2 H 0 -4.385100 2.194200 -0.284500 2 H 0 -3.965900 3.672300 0.226000 2 H 0 -3.640700 -2.251500 -1.378900 2 H 0 -6.587500 -2.940100 0.774300 2 H 0 -5.595300 -3.407900 2.176200 2 H 0 -5.845700 -1.685400 1.769200 2 H 0 -5.971300 -1.899300 -1.552600 2 H 0 -5.968500 -0.735700 -0.398800 2 ******************************************************************* %mem=1500mb #METHOD scf=tight IOps Phe30-Leu33 0 1 C 0 -2.689050 4.508750 -1.967300 1 C 0 -2.689050 4.508750 -0.613200 1 C 0 -1.479250 4.508750 0.035400 1 C 0 -0.274550 4.511650 -0.620800 1 C 0 -0.289950 4.528850 -1.985800 1 C 0 -1.512450 4.534050 -2.662800 1 C 0 1.009450 4.474250 0.129200 1 C 0 1.444950 3.071850 0.562000 1 C 0 1.570150 2.142150 -0.642400 1 C 0 2.869550 2.173150 -1.466300 1 N 0 2.692750 3.162350 1.311500 1 O 0 0.690250 1.382750 -0.976100 1 H 0 -3.629250 4.506650 -2.514600 1 H 0 -3.614950 4.505250 -0.046100 1 H 0 -1.471350 4.511950 1.124500 1 H 0 0.637950 4.546150 -2.552700 1 H 0 -1.521150 4.548250 -3.749200 1 H 0 0.955750 5.076350 1.043400 1 H 0 1.809550 4.916950 -0.480000 1 H 0 0.675250 2.646250 1.212300 1 H 0 2.654650 1.762750 -2.453500 1 H 0 3.290650 3.179150 -1.565800 1 H 0 3.629250 1.544150 -0.989100 1 H 0 3.001750 2.245150 1.621100 1 H 0 3.436050 3.561750 0.745900 1 N 0 1.010150 -1.581450 -0.012300 2 C 0 -0.221850 -2.090650 0.502400 2 C 0 -1.279750 -0.986450 0.534100 2 C 0 -1.041950 0.096250 1.591500 2 C 0 -1.226450 -0.462750 2.988100 2 C 0 -0.687250 -3.268050 -0.315700 2 C 0 -1.413450 -4.424450 0.393500 2 O 0 -0.505550 -3.335850 -1.527500 2 C 0 -1.930850 1.275150 1.388100 2 H 0 1.678250 -2.336750 -0.144900 2 H 0 0.852150 -1.179650 -0.933500 2 H 0 -0.054150 -2.453650 1.526800 2 H 0 -1.310450 -0.532350 -0.463600 2 H 0 -2.272850 -1.430450 0.701000 2 H 0 0.001550 0.415150 1.480800 2 H 0 -0.549650 -1.294050 3.210800 2 H 0 -1.044450 0.304950 3.749200 2 H 0 -2.253150 -0.824250 3.134600 2 H 0 -2.169950 -4.054550 1.094600 2 H 0 -1.871550 -5.076350 -0.350500 2 H 0 -0.690050 -5.002250 0.982700 2 H 0 -1.775350 1.732350 0.407800 2 H 0 -2.991350 0.996650 1.462400 2 H 0 -1.752450 2.045450 2.148000 2 ******************************************************************* %mem=1500mb #METHOD scf=tight IOps Phe30-Tyr13 0 1 C 0 -3.098300 -3.508450 -0.997000 1 C 0 -1.894000 -2.891750 -1.051300 1 C 0 -1.679900 -1.813450 -0.229200 1 C 0 -2.623600 -1.334550 0.643600 1 C 0 -3.827100 -1.976550 0.699700 1 C 0 -4.060800 -3.079250 -0.126400 1 C 0 -2.354400 -0.139150 1.487000 1 C 0 -2.584200 1.197250 0.776300 1 C 0 -4.013800 1.298150 0.250300 1 C 0 -5.125400 1.744850 1.216200 1 N 0 -2.260400 2.290750 1.685400 1 O 0 -4.308800 1.041050 -0.893900 1 H 0 -3.304800 -4.364150 -1.636400 1 H 0 -1.114700 -3.227850 -1.728500 1 H 0 -0.718600 -1.303750 -0.276800 1 H 0 -4.603600 -1.645550 1.385400 1 H 0 -5.020000 -3.587650 -0.079400 1 H 0 -1.318300 -0.129050 1.842600 1 H 0 -2.984400 -0.169850 2.387000 1 H 0 -1.924400 1.251750 -0.096200 1 H 0 -6.082500 1.436650 0.794700 1 H 0 -5.009700 1.326650 2.222000 1 H 0 -5.127600 2.836150 1.316900 1 H 0 -2.478700 3.191250 1.267900 1 H 0 -2.791900 2.221750 2.549000 1 C 0 1.220300 1.980750 0.263400 2 C 0 1.454100 0.616250 0.404800 2 C 0 2.186700 -0.070650 -0.529200 2 C 0 2.673400 0.649350 -1.573700 2 C 0 2.429600 1.998150 -1.710400 2 C 0 1.722200 2.665950 -0.761900 2 C 0 2.565100 -1.508950 -0.330500 2 C 0 4.001600 -1.607550 0.169200 2 C 0 4.160600 -0.866050 1.482000 2 C 0 5.049400 0.388450 1.550700 2 O 0 1.561700 4.029350 -0.920600 2 N 0 4.444200 -2.987950 0.361300 2 O 0 3.597200 -1.252150 2.469900 2 H 0 0.613300 2.476050 1.021500 2 H 0 1.060700 0.103950 1.278100 2 H 0 3.257500 0.152550 -2.346800 2 H 0 2.826400 2.545950 -2.559800 2 H 0 2.486100 -2.072150 -1.269000 2 H 0 1.907000 -1.988350 0.402400 2 H 0 4.661200 -1.145450 -0.576600 2 H 0 6.082500 0.124250 1.294900 2 H 0 4.714900 1.134050 0.821300 2 H 0 5.007600 0.798450 2.559800 2 H 0 1.043700 4.364150 -0.176700 2 H 0 3.920300 -3.387450 1.138000 2 H 0 4.222800 -3.537550 -0.465200 2 ******************************************************************* %mem=1500mb #METHOD scf=tight IOps Phe30-Tyr4 0 1 C 0 -0.942050 -2.229300 2.452800 1 C 0 -0.650850 -2.996200 1.375300 1 C 0 -1.105550 -2.587400 0.146400 1 C 0 -1.835350 -1.440600 -0.042500 1 C 0 -2.107250 -0.668700 1.050700 1 C 0 -1.647550 -1.067000 2.308700 1 C 0 -2.336150 -1.062200 -1.390000 1 C 0 -3.640350 -1.753300 -1.794400 1 C 0 -4.745550 -1.471200 -0.780000 1 C 0 -5.534750 -0.155300 -0.894100 1 N 0 -4.016050 -1.330000 -3.139800 1 O 0 -5.027450 -2.240200 0.110100 1 H 0 -0.602050 -2.525200 3.443100 1 H 0 -0.081050 -3.915600 1.470700 1 H 0 -0.880750 -3.204000 -0.724000 1 H 0 -2.664850 0.259000 0.951800 1 H 0 -1.864850 -0.449300 3.175700 1 H 0 -1.605850 -1.305500 -2.169800 1 H 0 -2.482650 0.024200 -1.439400 1 H 0 -3.485950 -2.837600 -1.792900 1 H 0 -6.011250 0.036000 0.067700 1 H 0 -4.906250 0.698000 -1.172200 1 H 0 -6.316950 -0.245800 -1.656200 1 H 0 -4.871850 -1.786100 -3.443100 1 H 0 -4.176850 -0.327500 -3.175800 1 C 0 0.568250 0.774000 -1.368200 2 C 0 1.331550 0.350500 -0.270800 2 C 0 1.253550 1.055500 0.877700 2 C 0 0.473750 2.199300 0.981800 2 C 0 -0.247550 2.617200 -0.126200 2 C 0 -0.217750 1.892100 -1.287500 2 C 0 2.191450 -0.844700 -0.360800 2 C 0 3.454150 -0.649100 -1.198900 2 C 0 4.461850 -1.751200 -0.910800 2 C 0 5.587650 -1.498500 0.107100 2 O 0 -1.031850 3.731300 -0.032200 2 N 0 3.168350 -0.692300 -2.639000 2 O 0 4.394150 -2.819500 -1.464900 2 H 0 0.554550 0.181600 -2.276800 2 H 0 1.814250 0.729500 1.750500 2 H 0 0.414050 2.768600 1.903000 2 H 0 -0.811950 2.208000 -2.143700 2 H 0 1.653950 -1.701500 -0.784000 2 H 0 2.461150 -1.151200 0.660400 2 H 0 3.907050 0.320400 -0.958000 2 H 0 6.316950 -0.807400 -0.332800 2 H 0 5.211350 -1.027500 1.022000 2 H 0 6.077550 -2.444100 0.339300 2 H 0 -1.420850 3.915600 -0.896200 2 H 0 2.857950 -1.628900 -2.882200 2 H 0 2.449850 -0.022700 -2.885400 2 *******************************************************************