From owner-chemistry@ccl.net Tue Jul 15 15:42:00 2008 From: "Cassandra D Churchill cassandra.churchill##uleth.ca" To: CCL Subject: CCL:G: PCM errors (input included) Message-Id: <-37354-080715153824-21407-DgO5EvwhqLcQx0gI6Pa8xw[*]server.ccl.net> X-Original-From: "Cassandra D Churchill" Date: Tue, 15 Jul 2008 15:38:20 -0400 Sent to CCL by: "Cassandra D Churchill" [cassandra.churchill]~[uleth.ca] I am running PCM single point calculations in a variety of solvents and these errors come up. I have 2 ring systems separated by more than 7 A. I have tried using the nosymmcav keyword and gave it more memory but this doesnt help. Im using MP2 /6-31G*(0.25). Does anyone have an idea what these errors are and how to fix them? Input and errors are included. Input #1 %rwf=1.rwf, 40GB %nosave %mem=1750MB %nproc=4 #mp2/6-31G extrabasis 6d gfinput SCF=tight scrf=(PCM, solvent=thf, read) 3methyladenine 13 dimer interaction SP in THF 0 1 C 0.63359 1.78579 2.93125 C -0.61337 2.36612 2.93125 C 0.43709 0.36906 2.93125 N -1.57603 1.37788 2.93125 C -0.96757 0.14242 2.93125 C 1.30090 -0.74310 2.93125 C -1.52498 -1.14292 2.93125 C 0.75416 -2.01841 2.93125 C -0.64459 -2.21682 2.93125 C 1.43346 -0.70420 -3.76875 C 0.21536 -1.38777 -3.76875 C -0.98568 -0.67464 -3.76875 C -0.96862 0.72205 -3.76875 C 0.24948 1.40562 -3.76875 C 1.45052 0.69250 -3.76875 H -0.89795 3.41065 2.93125 H -2.57444 1.53765 2.93125 H 2.38025 -0.60277 2.93125 H -2.60234 -1.29724 2.93125 H 1.41108 -2.88498 2.93125 H -1.03919 -3.23018 2.93125 H 1.57748 2.31542 2.93125 H -1.90365 1.27723 -3.76875 H -1.93400 -1.20681 -3.76875 H 0.20207 -2.47512 -3.76875 H 2.36849 -1.25938 -3.76875 H 2.39884 1.22467 -3.76875 H 0.26277 2.49297 -3.76875 C N 0 D 1 1.0 0.25 1.0 **** nosymmcav Error #1 Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 15. Tesserae with average area of 0.200 Ang**2. Solvent : THF, Eps = 7.580000 Eps(inf)= 1.971000 RSolv = 2.560000 Ang. ------------------------------------------------------------------------------ Consistency failure #1 in Separa. Error termination via Lnk1e in /opt/g03/l301.exe at Tue Jul 15 13:33:06 2008. Job cpu time: 0 days 0 hours 1 minutes 0.8 seconds. Input #2 %rwf=1.rwf, 40GB %nosave %mem=1750MB %nproc=4 #mp2/6-31G extrabasis 6d gfinput SCF=tight scrf=(PCM, solvent=ether, read) Adenine 13 dimer interaction SP in Ether 0 1 C -1.78392 0.24463 4.65772 C -2.26680 0.22608 5.96950 C -1.36798 0.26061 7.03288 C 0.00951 0.31353 6.79889 C 0.48194 0.33168 5.48673 C -0.40976 0.29742 4.41195 O -2.72053 0.20865 3.65122 C 2.30339 0.71312 -5.44254 C 2.79631 1.02352 -4.19660 C 1.10485 -0.04164 -5.24357 N 1.96148 0.49781 -3.23221 C 0.91515 -0.16110 -3.83852 C 0.16248 -0.63508 -6.10544 C -0.17167 -0.84551 -3.27887 C -0.91587 -1.31416 -5.55648 C -1.08170 -1.41859 -4.15738 H 1.55066 0.37274 5.29017 H 0.70659 0.34031 7.63185 H -1.74677 0.24606 8.05201 H -3.34043 0.18484 6.13004 H -0.03544 0.31180 3.38903 H -2.25337 0.22660 2.79732 H 3.68060 1.58039 -3.91384 H 2.09816 0.58388 -2.23409 H 0.27964 -0.56131 -7.18504 H -0.30067 -0.92674 -2.20124 H -1.65012 -1.77654 -6.21188 H -1.93861 -1.95821 -3.76101 H 2.75017 0.99447 -6.38736 C N O 0 D 1 1.0 0.25 1.0 **** nosymmcav Error #2 No special actions if energy rises. Warning! T( 113, 100)=0.13323610D+03 is big! T( 113, 113)=0.86534828D+02 T( 100, 100)=0.86648478D+02 Warning! T( 114, 101)=0.14551890D+03 is big! T( 114, 114)=0.90795896D+02 T( 101, 101)=0.87925354D+02 Warning! T( 100, 113)=0.13981016D+03 is big! T( 100, 100)=0.86648478D+02 T( 113, 113)=0.86534828D+02 Warning! T( 124, 113)=0.77888785D+02 is big! T( 124, 124)=0.64736438D+02 T( 113, 113)=0.86534828D+02 Warning! T( 101, 114)=0.15584429D+03 is big! T( 101, 101)=0.87925354D+02 T( 114, 114)=0.90795896D+02 Warning! T( 125, 114)=0.92387829D+02 is big! T( 125, 125)=0.67564105D+02 T( 114, 114)=0.90795896D+02 Warning! T( 113, 124)=0.75953396D+02 is big! T( 113, 113)=0.86534828D+02 T( 124, 124)=0.64736438D+02 Warning! T( 114, 125)=0.89198670D+02 is big! T( 114, 114)=0.90795896D+02 T( 125, 125)=0.67564105D+02 Warning! T( 149, 148)=0.12218373D+03 is big! T( 149, 149)=0.75780624D+02 T( 148, 148)=0.69214890D+02 Warning! T( 148, 149)=0.12118278D+03 is big! T( 148, 148)=0.69214890D+02 T( 149, 149)=0.75780624D+02 Warning! T( 73, 168)=0.28730124D+02 is big! T( 73, 73)=0.26131864D+02 T( 168, 168)=0.30814081D+02 Warning! T( 199, 196)=0.23783999D+03 is big! T( 199, 199)=0.10841745D+03 T( 196, 196)=0.10026247D+03 Warning! T( 196, 199)=0.24427919D+03 is big! T( 196, 196)=0.10026247D+03 T( 199, 199)=0.10841745D+03 Warning! T(1032, 982)=0.36313906D+02 is big! T(1032,1032)=0.30522771D+02 T( 982, 982)=0.30121232D+02 Warning! T( 982,1032)=0.39408464D+02 is big! T( 982, 982)=0.30121232D+02 T(1032,1032)=0.30522771D+02 Warning! T( 884,1075)=0.14413547D+03 is big! T( 884, 884)=-.22231656D+02 T(1075,1075)=0.48377619D+02 Warning! T( 844,1101)=0.67572372D+02 is big! T( 844, 844)=0.63073421D+02 T(1101,1101)=0.23099183D+02 Warning! T(1371,1552)=0.30703006D+03 is big! T(1371,1371)=0.31055783D+03 T(1552,1552)=0.93943730D+01 Inv2 failed in DMIVCL. Error termination via Lnk1e in /opt/g03/l502.exe at Tue Jul 15 13:27:15 2008. Job cpu time: 0 days 0 hours 4 minutes 12.9 seconds. Input #3 %rwf=1.rwf, 40GB %nosave %mem=1750MB %nproc=4 #mp2/6-31G extrabasis 6d gfinput SCF=tight scrf=(PCM, solvent=CCl4, read) Adenine 1,3 dimer interaction SP in CCl4 0 1 C 1.79557 0.34365 5.91513 N 1.37211 0.32738 4.60661 C 0.63930 0.29923 6.66225 C 0.00699 0.27495 4.61521 N -0.47210 0.25653 5.85021 C -1.39867 0.27857 -3.19418 C -1.88154 0.26002 -4.50597 C -0.98272 0.29454 -5.56935 C 0.39476 0.34746 -5.33536 C 0.86719 0.36561 -4.02319 C -0.02450 0.33136 -2.94842 O -2.33527 0.24259 -2.18769 H 1.96616 0.35020 3.78761 H 0.54606 0.29566 7.73971 H -0.57989 0.25240 3.70664 H 2.84108 0.38382 6.18273 H 1.93592 0.40667 -3.82663 H 1.09185 0.37424 -6.16831 H -1.36151 0.27999 -6.58847 H -2.95517 0.21877 -4.66650 H 0.34982 0.34574 -1.92550 H -1.86811 0.26053 -1.33379 C N O 0 D 1 1.0 0.25 1.0 **** nosymmcav Error #3 Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 12. Tesserae with average area of 0.200 Ang**2. Solvent : Carbontetrachloride, Eps = 2.228000 Eps(inf)= 2.129000 RSolv = 2.685000 Ang. ------------------------------------------------------------------------------ Excessive number of vertices on a tessera. Error termination via Lnk1e in /opt/g03/l301.exe at Wed Jul 9 13:08:25 2008. Job cpu time: 0 days 0 hours 0 minutes 17.5 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 1 Scr= Input #4 %rwf=1.rwf, 40GB %nosave %mem=1750MB %nproc=4 #mp2/6-31G extrabasis 6d gfinput SCF=tight scrf=(PCM, solvent=CCl4, read) Adenine 1,3 dimer interaction SP in CCl4 0 1 C -1.11754 1.32537 3.01875 C 0.11380 1.93815 3.01875 C -0.88402 -0.08573 3.01875 N 1.10200 0.97544 3.01875 C 0.52608 -0.27552 3.01875 C -1.71843 -1.22012 3.01875 C 1.11695 -1.54583 3.01875 C -1.13849 -2.48068 3.01875 C 0.26497 -2.64241 3.01875 C 0.38345 -0.82306 -3.88125 C -0.85213 -0.17162 -3.88125 C -0.90575 1.22415 -3.88125 C 0.27621 1.96847 -3.88125 C 1.51179 1.31703 -3.88125 C 1.56541 -0.07874 -3.88125 H 0.37094 2.98976 3.01875 H 2.09588 1.16129 3.01875 H -2.80108 -1.10809 3.01875 H 2.19798 -1.67190 3.01875 H -1.77250 -3.36415 3.01875 H 0.68597 -3.64509 3.01875 H -2.07498 1.83011 3.01875 H 0.23447 3.05511 -3.88125 H -1.86767 1.73132 -3.88125 H -1.77231 -0.75108 -3.88125 H 0.42520 -1.90970 -3.88125 H 2.52733 -0.58591 -3.88125 H 2.43197 1.89649 -3.88125 C N 0 D 1 1.0 0.25 1.0 **** nosymmcav Error #4 Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 15. Tesserae with average area of 0.200 Ang**2. Solvent : Carbontetrachloride, Eps = 2.228000 Eps(inf)= 2.129000 RSolv = 2.685000 Ang. ------------------------------------------------------------------------------ Missed spheres in SBxUpd. Error termination via Lnk1e in /opt/g03/l301.exe at Wed Jul 9 13:08:23 2008. Job cpu time: 0 days 0 hours 0 minutes 10.2 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 1 Scr= 1 Input #5 %rwf=1.rwf, 40GB %nosave %mem=1750MB %nproc=4 #mp2/6-31G extrabasis 6d gfinput SCF=tight scrf=(PCM, solvent=CCl4, read) Adenine 1,3 dimer interaction SP in CCl4 0 1 C -0.29511 -1.18708 4.53738 C -1.53322 -0.53796 4.53738 C -1.57899 0.85407 4.53738 C -0.39943 1.60485 4.53738 C 0.83118 0.94843 4.53738 C 0.88988 -0.44727 4.53738 O -0.31554 -2.56227 4.53738 C 1.66942 1.17382 -4.66688 C 2.16233 1.48422 -3.42094 C 0.47088 0.41906 -4.46791 N 1.32751 0.95850 -2.45655 C 0.28118 0.29959 -3.06286 C -0.47149 -0.17439 -5.32978 C -0.80565 -0.38481 -2.50321 C -1.54985 -0.85346 -4.78082 C -1.71567 -0.95789 -3.38173 H 1.75641 1.51978 4.53738 H -0.44046 2.69056 4.53738 H -2.54359 1.35593 4.53738 H -2.43794 -1.13933 4.53738 H 1.85370 -0.95495 4.53738 H 0.60387 -2.88226 4.53738 H 3.04662 2.04109 -3.13819 H 1.46418 1.04457 -1.45843 H -0.35434 -0.10061 -6.40938 H -0.93464 -0.46605 -1.42558 H -2.28410 -1.31584 -5.43622 H -2.57258 -1.49751 -2.98535 H 2.11619 1.45517 -5.61170 C N O 0 D 1 1.0 0.25 1.0 **** nosymmcav Error #5 Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 16. Tesserae with average area of 0.200 Ang**2. Solvent : Carbontetrachloride, Eps = 2.228000 Eps(inf)= 2.129000 RSolv = 2.685000 Ang. ------------------------------------------------------------------------------ AdVTs1: ISph= 9768 is engulfed by JSph= 9770 but Ae( 9768) is not yet zero! Error termination via Lnk1e in /opt/g03/l301.exe at Wed Jul 9 13:09:04 2008. Job cpu time: 0 days 0 hours 2 minutes 52.6 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 1 Scr= 1 Input #6 %rwf=1.rwf, 40GB %nosave %mem=1750MB %nproc=4 #mp2/6-31G extrabasis 6d gfinput SCF=tight scrf=(PCM, solvent=CCl4, read) Adenine 1,3 dimer interaction SP in CCl4 0 1 C 1.41333 1.02439 5.33229 N 0.99007 1.04509 4.02377 C 0.25760 1.08091 6.07941 C -0.37443 1.11182 4.03236 N -0.85330 1.13524 5.26736 C -0.98633 1.40717 -2.98103 C 0.29373 1.91030 -2.98103 C -0.87669 -0.01892 -2.98103 N 1.19427 0.86513 -2.98103 C 0.51151 -0.33088 -2.98103 C -1.80678 -1.07626 -2.98103 C 0.98942 -1.64786 -2.98103 C -1.33892 -2.38257 -2.98103 C 0.04511 -2.66601 -2.98103 H 1.58385 1.01605 3.20476 H 0.16439 1.08547 7.15686 H -0.96104 1.14051 3.12379 H 2.45837 0.97328 5.59989 H 0.64154 2.93550 -2.98103 H 2.20056 0.96365 -2.98103 H -2.87556 -0.87030 -2.98103 H 2.05534 -1.86766 -2.98103 H -2.04751 -3.20742 -2.98103 H 0.37711 -3.70156 -2.98103 H -1.89613 1.99344 -2.98103 C N 0 D 1 1.0 0.25 1.0 **** nosymmcav Error #6 Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 14. Tesserae with average area of 0.200 Ang**2. Solvent : Carbontetrachloride, Eps = 2.228000 Eps(inf)= 2.129000 RSolv = 2.685000 Ang. ------------------------------------------------------------------------------