From chemistry-request@ccl.net Sun Mar 28 23:43:37 2004 Received: from mail.chem.tamu.edu (mail.chem.tamu.edu [165.91.176.8]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2T4hYjs027571 for ; Sun, 28 Mar 2004 23:43:34 -0500 Received: from [165.91.177.61] (HELO yubopclab) by mail.chem.tamu.edu (CommuniGate Pro SMTP 4.1.8) with SMTP id 1206793 for CHEMISTRY:at:ccl.net; Sun, 28 Mar 2004 22:46:41 -0600 Message-ID: <000a01c41548$cf9d5600$3db15ba5@yubopclab> From: "Yubo Fan" To: Subject: G03 COSMORS calculations Date: Sun, 28 Mar 2004 22:46:33 -0600 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0007_01C41516.84CF04C0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1158 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 X-Spam-Status: No, hits=0.5 required=7.0 tests=HTML_40_50,HTML_MESSAGE autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. ------=_NextPart_000_0007_01C41516.84CF04C0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi, I've done some calculations with COSMORS model. But the results are = strange. The energies in water and toluene are exactly the same. I found = some warning or error messages in the output file: =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D Warning! D( 556,2250)=3D0.10823792D+02 is big! D( 556, 556)=3D0.10490367D+02 D(2250,2250)=3D0.11121141D+02 Warning! D( 628,1832)=3D0.17552467D+02 is big! D( 628, 628)=3D0.22916343D+02 D(1832,1832)=3D0.83762905D+01 Warning! D( 642,3578)=3D0.57617961D+01 is big! D( 642, 642)=3D0.56194754D+01 D(3578,3578)=3D0.55436350D+01 Warning! D( 967,2606)=3D0.18325226D+02 is big! D( 967, 967)=3D0.16941362D+02 D(2606,2606)=3D0.10288825D+02 Warning! D(1141,3166)=3D0.25114385D+02 is big! D(1141,1141)=3D0.25141636D+02 D(3166,3166)=3D0.12980305D+02 Warning! D(1832, 628)=3D0.17552467D+02 is big! D(1832,1832)=3D0.83762905D+01 D( 628, 628)=3D0.22916343D+02 Warning! D(2238,3588)=3D0.12636803D+02 is big! D(2238,2238)=3D0.81106105D+01 D(3588,3588)=3D0.91174184D+01 Warning! D(2250, 556)=3D0.10823792D+02 is big! D(2250,2250)=3D0.11121141D+02 D( 556, 556)=3D0.10490367D+02 Warning! D(2606, 967)=3D0.18325226D+02 is big! D(2606,2606)=3D0.10288825D+02 D( 967, 967)=3D0.16941362D+02 Warning! D(3166,1141)=3D0.25114385D+02 is big! D(3166,3166)=3D0.12980305D+02 D(1141,1141)=3D0.25141636D+02 Warning! D(3578, 642)=3D0.57617961D+01 is big! D(3578,3578)=3D0.55436350D+01 D( 642, 642)=3D0.56194754D+01 Warning! D(3588,2238)=3D0.12636803D+02 is big! D(3588,3588)=3D0.91174184D+01 D(2238,2238)=3D0.81106105D+01 Warning! Using charges instead of weights in Xmat. =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D Error on nuclear polarization charges =3D 0.03032 Error on electronic polarization charges =3D -0.07537 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D The input file is the following: =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D %nproc=3D2 %mem=3D768MB %chk=3Dinput.chk #P B3LYP/GEN PSEUDO=3DCards SCF=3D(Tight,MaxCycle=3D1024) = SCRF=3D(COSMORS,Solvent=3DWater,Read)=20 [Ir(4-HO-C6H3-2,6-(CH2PtBu2)2)(Cl)(H)] Point 1 Energy=3D-1149.08310769 0 1 77 0 -0.004990 -0.452320 0.028185 17 0 0.043254 -2.912829 -0.311246 15 0 -2.347241 -0.173553 -0.052498 15 0 2.330572 -0.187070 0.122015 6 0 -0.002328 1.595399 0.002988 6 0 -1.174288 2.344999 -0.287202 6 0 -1.160860 3.742906 -0.322498 6 0 0.021031 4.441980 -0.069095 6 0 1.188135 3.735752 0.233557 6 0 1.175140 2.336022 0.283444 6 0 -2.466051 1.616624 -0.610467 6 0 2.438043 1.598756 0.688256 8 0 -0.023807 5.811231 -0.126521 6 0 -3.231940 -0.240775 1.653721 6 0 -3.316022 -1.129884 -1.414577 6 0 3.187382 -0.218522 -1.604312 6 0 3.332303 -1.166012 1.442455 6 0 -2.666479 0.910883 2.515235 6 0 -4.760834 -0.071587 1.564260 6 0 -2.893413 -1.581431 2.339474 6 0 -4.636231 -0.446912 -1.829856 6 0 -3.595695 -2.580441 -0.971478 6 0 -2.372150 -1.170465 -2.639811 6 0 2.494941 0.865922 -2.462383 6 0 2.958959 -1.584693 -2.286066 6 0 4.696673 0.083505 -1.550379 6 0 4.632870 -0.449650 1.864108 6 0 2.416777 -1.295317 2.681461 6 0 3.655078 -2.587082 0.936810 1 0 -2.059876 4.311040 -0.554771 1 0 2.109610 4.281760 0.447327 1 0 -2.617355 1.594543 -1.698130 1 0 -3.345166 2.124923 -0.193199 1 0 2.510984 1.564080 1.784549 1 0 3.348671 2.100072 0.334581 1 0 0.855426 6.161081 0.071191 1 0 -2.917010 1.898717 2.112496 1 0 -3.103129 0.843231 3.521470 1 0 -5.174224 -0.007754 2.581265 1 0 -5.051449 0.846783 1.038149 1 0 -5.245616 -0.920557 1.071366 1 0 -3.315702 -1.584386 3.354880 1 0 -1.811296 -1.731579 2.415563 1 0 -3.307627 -2.441872 1.804550 1 0 -5.082140 -1.018009 -2.657084 1 0 -4.485705 0.577316 -2.191004 1 0 -5.373546 -0.417834 -1.022586 1 0 -4.342903 -2.631570 -0.171005 1 0 -2.681134 -3.084810 -0.640695 1 0 -3.999418 -3.142294 -1.826613 1 0 -2.888775 -1.666890 -3.473934 1 0 -1.462508 -1.740083 -2.421314 1 0 -2.087893 -0.167580 -2.986448 1 0 1.416793 0.690598 -2.553989 1 0 2.926170 0.842441 -3.473373 1 0 2.631872 1.877263 -2.063584 1 0 1.901050 -1.866810 -2.302678 1 0 3.317395 -1.527507 -3.324139 1 0 3.502609 -2.396382 -1.794041 1 0 4.921954 1.026297 -1.036261 1 0 5.260229 -0.718420 -1.062534 1 0 5.082359 0.172414 -2.576476 1 0 5.341902 -0.331463 1.039555 1 0 5.131241 -1.049035 2.639718 1 0 4.443229 0.540794 2.295148 1 0 2.973787 -1.803388 3.481851 1 0 2.097663 -0.320569 3.073538 1 0 1.522358 -1.884689 2.456741 1 0 4.048714 -3.181907 1.773927 1 0 2.761613 -3.093440 0.553749 1 0 -1.578209 0.856261 2.614927 1 0 -0.035735 -0.230781 1.546216 Ir 0 S 3 1.00 0.2350000000D+01 -0.1678464000D+01 0.1582000000D+01 0.2095255000D+01 0.5018000000D+00 0.4162934000D+00 S 4 1.00 0.2350000000D+01 0.1646447000D+01 0.1582000000D+01 -0.2274815000D+01 0.5018000000D+00 -0.1049436000D+01 0.2500000000D+00 0.1216779000D+01 S 1 1.00 0.5980000000D-01 0.1000000000D+01 P 3 1.00 0.2792000000D+01 -0.3889212000D+00 0.1541000000D+01 0.9077516000D+00 0.5285000000D+00 0.4691443000D+00 P 4 1.00 0.2792000000D+01 0.1204123500D+00 0.1541000000D+01 -0.3272359500D+00 0.5285000000D+00 -0.7907718000D-01 0.9800000000D-01 0.7632532200D+00 P 1 1.00 0.2900000000D-01 0.1000000000D+01 D 2 1.00 0.1240000000D+01 0.5087022000D+00 0.4647000000D+00 0.5862102000D+00 D 1 1.00 0.1529000000D+00 0.1000000000D+01 F 1 1.00 0.9380000000D+00 0.1000000000D+01 **** P 0 S 2 1.00 1.51600000 -0.586208900 0.336900000 1.29943760 S 1 1.00 0.121100000 1.00000000 P 2 1.00 3.70500000 -0.691472000E-01 0.393400000 1.01619880 P 1 1.00 0.119000000 1.00000000 P 1 1.00 0.298000000E-01 1.00000000 D 1 1.00 0.364000000 1.00000000 **** Cl 0 S 2 1.00 2.23100000 -0.490058900 0.472000000 1.25426840 S 1 1.00 0.163100000 1.00000000 P 2 1.00 6.29600000 -0.635641000E-01 0.633300000 1.01413550 P 1 1.00 0.181900000 1.00000000 P 1 1.00 0.467000000E-01 1.00000000 D 1 1.00 0.648000000 1.00000000 **** 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6-31G(d') **** 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 6-31G(d') **** 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 6-31G(d') **** 61 62 63 64 65 66 67 68 69 70 71 6-31G(d') **** 72 73 6-31+G(d',p') **** Ir P Cl 0 LanL2DZ Inversion tmp.cosmo =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D Any advice? Thanks in advance. Yubo =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D Dr. Yubo Fan Email: yubofan:at:mail.chem.tamu.edu Department of Chemistry Tel: 1-979-845-7222 Texas A&M University College Station, TX 77843 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D ------=_NextPart_000_0007_01C41516.84CF04C0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Hi,
 
I've done some calculations with = COSMORS model. But=20 the results are strange. The energies in water and toluene are exactly = the same.=20 I found some warning or error messages in the output file:
 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Warning! D( 556,2250)=3D0.10823792D+02 = is=20 big!
         D( 556,=20 556)=3D0.10490367D+02 D(2250,2250)=3D0.11121141D+02
Warning! D(=20 628,1832)=3D0.17552467D+02 is=20 big!
         D( 628,=20 628)=3D0.22916343D+02 D(1832,1832)=3D0.83762905D+01
Warning! D(=20 642,3578)=3D0.57617961D+01 is=20 big!
         D( 642,=20 642)=3D0.56194754D+01 D(3578,3578)=3D0.55436350D+01
Warning! D(=20 967,2606)=3D0.18325226D+02 is=20 big!
         D( 967,=20 967)=3D0.16941362D+02 D(2606,2606)=3D0.10288825D+02
Warning!=20 D(1141,3166)=3D0.25114385D+02 is=20 big!
        =20 D(1141,1141)=3D0.25141636D+02 D(3166,3166)=3D0.12980305D+02
Warning! = D(1832,=20 628)=3D0.17552467D+02 is = big!
        =20 D(1832,1832)=3D0.83762905D+01 D( 628, 628)=3D0.22916343D+02
Warning!=20 D(2238,3588)=3D0.12636803D+02 is=20 big!
        =20 D(2238,2238)=3D0.81106105D+01 D(3588,3588)=3D0.91174184D+01
Warning! = D(2250,=20 556)=3D0.10823792D+02 is = big!
        =20 D(2250,2250)=3D0.11121141D+02 D( 556, 556)=3D0.10490367D+02
Warning! = D(2606,=20 967)=3D0.18325226D+02 is = big!
        =20 D(2606,2606)=3D0.10288825D+02 D( 967, 967)=3D0.16941362D+02
Warning!=20 D(3166,1141)=3D0.25114385D+02 is=20 big!
        =20 D(3166,3166)=3D0.12980305D+02 D(1141,1141)=3D0.25141636D+02
Warning! = D(3578,=20 642)=3D0.57617961D+01 is = big!
        =20 D(3578,3578)=3D0.55436350D+01 D( 642, 642)=3D0.56194754D+01
Warning!=20 D(3588,2238)=3D0.12636803D+02 is=20 big!
        =20 D(3588,3588)=3D0.91174184D+01 D(2238,2238)=3D0.81106105D+01
Warning! = Using=20 charges instead of weights in Xmat.
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Error on nuclear    = polarization=20 charges =3D  0.03032
Error on electronic polarization charges = =3D=20 -0.07537
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
 
The input file is the = following:
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
%nproc=3D2
%mem=3D768MB
%chk=3Dinput.chk
#P=20 B3LYP/GEN PSEUDO=3DCards SCF=3D(Tight,MaxCycle=3D1024)=20 SCRF=3D(COSMORS,Solvent=3DWater,Read)
 
[Ir(4-HO-C6H3-2,6-(CH2PtBu2)2)(Cl)(H)] = Point 1=20 Energy=3D-1149.08310769
 
0=20 1
77           =  =20 0       -0.004990  =20 -0.452320   =20 0.028185
17          = ;  =20 0        0.043254  =20 -2.912829  =20 -0.311246
15         &nbs= p;  =20 0       -2.347241  =20 -0.173553  =20 -0.052498
15         &nbs= p;  =20 0        2.330572  =20 -0.187070   =20 0.122015
 6         =    =20 0       -0.002328   =20 1.595399   =20 0.002988
 6         =    =20 0       -1.174288   =20 2.344999  =20 -0.287202
 6         = ;   =20 0       -1.160860   =20 3.742906  =20 -0.322498
 6         = ;   =20 0        0.021031   =20 4.441980  =20 -0.069095
 6         = ;   =20 0        1.188135   =20 3.735752   =20 0.233557
 6         =    =20 0        1.175140   =20 2.336022   =20 0.283444
 6         =    =20 0       -2.466051   =20 1.616624  =20 -0.610467
 6         = ;   =20 0        2.438043   =20 1.598756   =20 0.688256
 8         =    =20 0       -0.023807   =20 5.811231  =20 -0.126521
 6         = ;   =20 0       -3.231940  =20 -0.240775   =20 1.653721
 6         =    =20 0       -3.316022  =20 -1.129884  =20 -1.414577
 6         = ;   =20 0        3.187382  =20 -0.218522  =20 -1.604312
 6         = ;   =20 0        3.332303  =20 -1.166012   =20 1.442455
 6         =    =20 0       -2.666479   =20 0.910883   =20 2.515235
 6         =    =20 0       -4.760834  =20 -0.071587   =20 1.564260
 6         =    =20 0       -2.893413  =20 -1.581431   =20 2.339474
 6         =    =20 0       -4.636231  =20 -0.446912  =20 -1.829856
 6         = ;   =20 0       -3.595695  =20 -2.580441  =20 -0.971478
 6         = ;   =20 0       -2.372150  =20 -1.170465  =20 -2.639811
 6         = ;   =20 0        2.494941   =20 0.865922  =20 -2.462383
 6         = ;   =20 0        2.958959  =20 -1.584693  =20 -2.286066
 6         = ;   =20 0        4.696673   =20 0.083505  =20 -1.550379
 6         = ;   =20 0        4.632870  =20 -0.449650   =20 1.864108
 6         =    =20 0        2.416777  =20 -1.295317   =20 2.681461
 6         =    =20 0        3.655078  =20 -2.587082   =20 0.936810
 1         =    =20 0       -2.059876   =20 4.311040  =20 -0.554771
 1         = ;   =20 0        2.109610   =20 4.281760   =20 0.447327
 1         =    =20 0       -2.617355   =20 1.594543  =20 -1.698130
 1         = ;   =20 0       -3.345166   =20 2.124923  =20 -0.193199
 1         = ;   =20 0        2.510984   =20 1.564080   =20 1.784549
 1         =    =20 0        3.348671   =20 2.100072   =20 0.334581
 1         =    =20 0        0.855426   =20 6.161081   =20 0.071191
 1         =    =20 0       -2.917010   =20 1.898717   =20 2.112496
 1         =    =20 0       -3.103129   =20 0.843231   =20 3.521470
 1         =    =20 0       -5.174224  =20 -0.007754   =20 2.581265
 1         =    =20 0       -5.051449   =20 0.846783   =20 1.038149
 1         =    =20 0       -5.245616  =20 -0.920557   =20 1.071366
 1         =    =20 0       -3.315702  =20 -1.584386   =20 3.354880
 1         =    =20 0       -1.811296  =20 -1.731579   =20 2.415563
 1         =    =20 0       -3.307627  =20 -2.441872   =20 1.804550
 1         =    =20 0       -5.082140  =20 -1.018009  =20 -2.657084
 1         = ;   =20 0       -4.485705   =20 0.577316  =20 -2.191004
 1         = ;   =20 0       -5.373546  =20 -0.417834  =20 -1.022586
 1         = ;   =20 0       -4.342903  =20 -2.631570  =20 -0.171005
 1         = ;   =20 0       -2.681134  =20 -3.084810  =20 -0.640695
 1         = ;   =20 0       -3.999418  =20 -3.142294  =20 -1.826613
 1         = ;   =20 0       -2.888775  =20 -1.666890  =20 -3.473934
 1         = ;   =20 0       -1.462508  =20 -1.740083  =20 -2.421314
 1         = ;   =20 0       -2.087893  =20 -0.167580  =20 -2.986448
 1         = ;   =20 0        1.416793   =20 0.690598  =20 -2.553989
 1         = ;   =20 0        2.926170   =20 0.842441  =20 -3.473373
 1         = ;   =20 0        2.631872   =20 1.877263  =20 -2.063584
 1         = ;   =20 0        1.901050  =20 -1.866810  =20 -2.302678
 1         = ;   =20 0        3.317395  =20 -1.527507  =20 -3.324139
 1         = ;   =20 0        3.502609  =20 -2.396382  =20 -1.794041
 1         = ;   =20 0        4.921954   =20 1.026297  =20 -1.036261
 1         = ;   =20 0        5.260229  =20 -0.718420  =20 -1.062534
 1         = ;   =20 0        5.082359   =20 0.172414  =20 -2.576476
 1         = ;   =20 0        5.341902  =20 -0.331463   =20 1.039555
 1         =    =20 0        5.131241  =20 -1.049035   =20 2.639718
 1         =    =20 0        4.443229   =20 0.540794   =20 2.295148
 1         =    =20 0        2.973787  =20 -1.803388   =20 3.481851
 1         =    =20 0        2.097663  =20 -0.320569   =20 3.073538
 1         =    =20 0        1.522358  =20 -1.884689   =20 2.456741
 1         =    =20 0        4.048714  =20 -3.181907   =20 1.773927
 1         =    =20 0        2.761613  =20 -3.093440   =20 0.553749
 1         =    =20 0       -1.578209   =20 0.856261   =20 2.614927
 1         =    =20 0       -0.035735  =20 -0.230781    1.546216
 
Ir  0
 S    = 3=20 1.00
  0.2350000000D+01 -0.1678464000D+01
 =20 0.1582000000D+01  0.2095255000D+01
  0.5018000000D+00  = 0.4162934000D+00
 S    4 1.00
 =20 0.2350000000D+01  0.1646447000D+01
  0.1582000000D+01=20 -0.2274815000D+01
  0.5018000000D+00 -0.1049436000D+01
  = 0.2500000000D+00  0.1216779000D+01
 S    1=20 1.00
  0.5980000000D-01 =20 0.1000000000D+01
 P    3 1.00
  = 0.2792000000D+01=20 -0.3889212000D+00
  0.1541000000D+01  = 0.9077516000D+00
 =20 0.5285000000D+00  0.4691443000D+00
 P    4=20 1.00
  0.2792000000D+01  0.1204123500D+00
 =20 0.1541000000D+01 -0.3272359500D+00
  0.5285000000D+00=20 -0.7907718000D-01
  0.9800000000D-01 =20 0.7632532200D+00
 P    1 1.00
 =20 0.2900000000D-01  0.1000000000D+01
 D    2=20 1.00
  0.1240000000D+01  0.5087022000D+00
 =20 0.4647000000D+00  0.5862102000D+00
 D    1=20 1.00
  0.1529000000D+00 =20 0.1000000000D+01
 F    1 1.00
 =20 0.9380000000D+00  0.1000000000D+01
****
 P  =20 0
 S   2  = 1.00
      =20 1.51600000       =20 -0.586208900
     =20 0.336900000         =20 1.29943760
 S   1  = 1.00
     =20 0.121100000         =20 1.00000000
 P   2 =20 1.00
      =20 3.70500000       =20 -0.691472000E-01
     =20 0.393400000         =20 1.01619880
 P   1  = 1.00
     =20 0.119000000         =20 1.00000000
 P   1  = 1.00
     =20 0.298000000E-01      = 1.00000000
 D  =20 1  1.00
     =20 0.364000000         =20 1.00000000
****
Cl  0
 S   2 =20 1.00
      =20 2.23100000       =20 -0.490058900
     =20 0.472000000         =20 1.25426840
 S   1  = 1.00
     =20 0.163100000         =20 1.00000000
 P   2 =20 1.00
      =20 6.29600000       =20 -0.635641000E-01
     =20 0.633300000         =20 1.01413550
 P   1  = 1.00
     =20 0.181900000         =20 1.00000000
 P   1  = 1.00
     =20 0.467000000E-01      = 1.00000000
 D  =20 1  1.00
     =20 0.648000000         =20 1.00000000
****
5 6 7 8 9 10 11 12 13 14 15 16 17 18 19=20 20
6-31G(d')
****
21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 = 36 37 38=20 39 40
6-31G(d')
****
41 42 43 44 45 46 47 48 49 50 51 52 53 54 = 55 56 57=20 58 59 60
6-31G(d')
****
61 62 63 64 65 66 67 68 69 70=20 71
6-31G(d')
****
72 73
6-31+G(d',p')
****
 
Ir P Cl 0
LanL2DZ
 
Inversion
 
tmp.cosmo
 

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
 
 
Any advice? Thanks in = advance.
 
Yubo
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Dr. Yubo=20 Fan           &nbs= p;  =20 Email: yubofan:at:mail.chem.tamu.edu=
Department=20 of Chemistry    Tel:   1-979-845-7222
Texas = A&M=20 University
College Station, TX=20 77843
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
------=_NextPart_000_0007_01C41516.84CF04C0-- From chemistry-request@ccl.net Mon Mar 29 12:27:42 2004 Received: from vscani-a.ucl.ac.uk (vscani-a.ucl.ac.uk [144.82.100.158]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2THRfjs000877 for ; Mon, 29 Mar 2004 12:27:41 -0500 Received: from socrates-a.ucl.ac.uk ([144.82.100.160]) by vscani-a.ucl.ac.uk with esmtp (Exim 4.24) id 1B80b1-00041e-PM; Mon, 29 Mar 2004 18:30:47 +0100 Received: (from uccatvm@localhost) by socrates-a.ucl.ac.uk (8.11.7p1+Sun/8.9.3) id i2THUlX20992; Mon, 29 Mar 2004 18:30:47 +0100 (BST) Message-Id: <200403291730.i2THUlX20992(at)socrates-a.ucl.ac.uk> Subject: CCL:spin-spin coupling constants To: chemistry(at)ccl.net (CCL) Date: Mon, 29 Mar 2004 18:30:47 +0100 (BST) Cc: T.vanMourik(at)ucl.ac.uk (Tanja van Mourik) From: Tanja van Mourik X-Mailer: ELM [version 2.5 PL3] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-UCL-MailScanner-Information: Please contact the UCL Helpdesk, helpdesk(at)ucl.ac.uk for more information X-UCL-MailScanner: Found to be clean X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi CCL'ers, With risk of showing my ignorance on this subject: I am calculating NMR spin-spin coupling constants with Gaussian 03. I found that specifying either the 12C or 13C isotope gives identical couplings. I am rather puzzled by this. As 12C contains an even number of protons and neutrons, it is NMR inactive. Can one calculate couplings for inactive atoms? Why are the 12C and 13C couplings identical? Does Gaussian perhaps automatically choose the NMR-active isotope? Any help on this would be greatly appreciated. Tanja -- ================================================================= Tanja van Mourik Royal Society University Research Fellow Chemistry Department University College London phone: +44 (0)20-7679-4663 20 Gordon Street e-mail: work: T.vanMourik(at)ucl.ac.uk London WC1H 0AJ, UK home: tanja(at)van-mourik.me.uk http://www.chem.ucl.ac.uk/people/vanmourik/index.html ================================================================= From chemistry-request@ccl.net Mon Mar 29 08:38:20 2004 Received: from mx1.ustc.edu.cn ([218.22.21.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2TDcHjs023919 for ; Mon, 29 Mar 2004 08:38:18 -0500 Received: from ustcpanda (boc.ustc.edu.cn [202.38.82.236]) by mx1.ustc.edu.cn (8.8.7/8.8.6) with SMTP id VAA31520 for ; Mon, 29 Mar 2004 21:33:33 +0800 Message-ID: <002201c414c9$340d5ed0$2100a8c0@ustcpanda> From: "fuyao" To: Subject: Calculation of solvation free energy in Gaussian 03 Date: Sun, 28 Mar 2004 21:33:03 +0800 MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="----=_NextPart_000_001E_01C4150C.407C3810" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2600.0000 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 X-Spam-Status: No, hits=2.3 required=7.0 tests=FORGED_OUTLOOK_TAGS, MIME_BASE64_TEXT,RCVD_IN_RFCI autolearn=no version=2.61 X-Spam-Level: ** X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. ------=_NextPart_000_001E_01C4150C.407C3810 Content-Type: multipart/alternative; boundary="----=_NextPart_001_001F_01C4150C.407C3810" ------=_NextPart_001_001F_01C4150C.407C3810 Content-Type: text/plain; charset="gb2312" Content-Transfer-Encoding: base64 RGVhciBDQ0xzLA0KDQpSZWNlbnRseSB3ZSBzdGFydGVkIHRvIHRlc3QgdGhlIHBlcmZvcm1hbmNl IG9mIG5ldyBQQ00gbW9kZWwgaW4gR2F1c3NpYW4gMDMuRFBDTSB3aXRoIFVBSEYgcmFkaWkgaXMg ZGVmYXVsdCBpbiBHOTgsYW5kIElFRi1QQ00gd2l0aCBVQU8gcmFkaWkgaXMgZGVmYXVsdCBpbiBH MDMgbm93LldlIGNhbiByZWFkIHNvbHZhdGlvbiBmcmVlIGVuZXJnaWVzIGRlcmVjdGx5IGZyb20g RGVsdGEgRyhzb2x2KSBpbiBHOTgoQm90aCBlbGVjdHJvc3RhdGljIGFuZCBub25lbGVjdHJvc3Rh dGljIHRlcm1zIHdlcmUgY29uc2lkZXJlZCkuSG93ZXZlcixpbiBHMDMgaXQgZG9lc24ndCBhbGxv d3MgZm9yIHRoZSBjYWxjdWxhdGlvbiBvZiBEZWx0YSBHKHNvbHYpIGlmIHdlIGRvbid0IGFkZCB0 aGUgU0NGVkFDIGtleXdvcmQuKHNlZSBleGFtcGxlMSlBbmQgYWxzbyB0aGUgcmVjb21tZW5kZWQg cmFkaWkgZm9yIHRoaXMgdHlwZSBvZiBjYWxjdWxhdGlvbiBhcmUgVUFIRi4NCg0KQ2FuIHdlIHN0 aWxsIHJlYWQgc29sdmF0aW9uIGZyZWUgZW5lcmdpZXMgZGVyZWN0bHkgYXMgRGVsdGEgRyhzb2x2 KSBieSBhZGRpbmcgU0NGVkFDIGtleXdvcmQgd2hlbiB3ZSB1c2Ugb3RoZXIgcmFkaWk/ICANCg0K Qnkgb3VyIHByaW1hcnkgdGVzdGluZyxzb21lIHNvbHZhdGlvbiBmcmVlIGVuZXJnaWVzIGlzIG5v dCBhcyBnb29kIGFzIHRoZSBvbmVzIGdvdHRlbiBieSBHOTguU28gd2Ugd29uZGVyZWQgaWYgSUVG LVBDTSB3aXRoIFVBTyByYWRpaSBpcyBzcGVjaWxpemVkIGZvciBzb21lIG1ldGhvZCBhbmQgYmFz aXMgc2V0IHN1Y2ggYXMgdGhlIFVBSEYgYXBwbGllZCBvbiByYWRpaSBvcHRpbWl6ZWQgZm9yIHRo ZSBIRi82LTMxRyhkKSBsZXZlbCBvZiB0aGVvcnkuRGlkIGFueW9uZSBoYXZlIGFueSBleHBlcmll bmNlIG9uIG5ldyBQQ00gbW9kZWwgaW4gRzAzPw0KDQpZb3VyIGdlbmVyb3VzIGhlbHAgd2lsbCBi ZSBoaWdobHkgYXBwcmVjaWF0ZWQuIEkgd2lsbCBzdW1tYXJ5IG91ciByZXBseSBhbmQgZGlzY3Vz cy4NCg0KZnV5YW8NCg0KDQo= ------=_NextPart_001_001F_01C4150C.407C3810 Content-Type: text/html; charset="gb2312" Content-Transfer-Encoding: base64 PCFET0NUWVBFIEhUTUwgUFVCTElDICItLy9XM0MvL0RURCBIVE1MIDQuMCBUcmFuc2l0aW9uYWwv L0VOIj4NCjxIVE1MPjxIRUFEPg0KPE1FVEEgaHR0cC1lcXVpdj1Db250ZW50LVR5cGUgY29udGVu dD0idGV4dC9odG1sOyBjaGFyc2V0PWdiMjMxMiI+DQo8TUVUQSBjb250ZW50PSJNU0hUTUwgNi4w MC4yNjAwLjAiIG5hbWU9R0VORVJBVE9SPg0KPFNUWUxFPjwvU1RZTEU+DQo8L0hFQUQ+DQo8Qk9E WSBiZ0NvbG9yPSNmZmZmZmY+DQo8RElWPjxGT05UIHNpemU9Mz5EZWFyIENDTHMsPC9GT05UPjwv RElWPg0KPERJVj4mbmJzcDs8L0RJVj4NCjxESVY+UmVjZW50bHkgd2Ugc3RhcnRlZCB0byB0ZXN0 IHRoZSBwZXJmb3JtYW5jZSBvZiZuYnNwO25ldyBQQ00gbW9kZWwmbmJzcDtpbiANCkdhdXNzaWFu IDAzLkRQQ00mbmJzcDt3aXRoIFVBSEYgcmFkaWkgaXMgZGVmYXVsdCBpbiBHOTgsYW5kIElFRi1Q Q00gd2l0aCBVQU8gDQpyYWRpaSZuYnNwO2lzIGRlZmF1bHQgaW4gRzAzIG5vdy5XZSBjYW4gcmVh ZCBzb2x2YXRpb24gZnJlZSBlbmVyZ2llcyANCmRlcmVjdGx5Jm5ic3A7ZnJvbSZuYnNwO0RlbHRh IEcoc29sdikgaW4gRzk4KEJvdGggZWxlY3Ryb3N0YXRpYyBhbmQgDQpub25lbGVjdHJvc3RhdGlj IHRlcm1zIHdlcmUgY29uc2lkZXJlZCkuSG93ZXZlcixpbiBHMDMgaXQgZG9lc24ndCBhbGxvd3Mg Zm9yIHRoZSANCmNhbGN1bGF0aW9uIG9mIERlbHRhIEcoc29sdikgaWYgd2UgZG9uJ3QgYWRkIHRo ZSBTQ0ZWQUMga2V5d29yZC4oc2VlIA0KZXhhbXBsZTEpQW5kIGFsc28gdGhlIHJlY29tbWVuZGVk IHJhZGlpIGZvciB0aGlzIHR5cGUgb2YgY2FsY3VsYXRpb24mbmJzcDthcmUgDQpVQUhGLjwvRElW Pg0KPERJVj4mbmJzcDs8L0RJVj4NCjxESVY+Q2FuIHdlIHN0aWxsJm5ic3A7cmVhZCBzb2x2YXRp b24gZnJlZSBlbmVyZ2llcyBkZXJlY3RseSZuYnNwO2FzJm5ic3A7RGVsdGEgDQpHKHNvbHYpIGJ5 IGFkZGluZyBTQ0ZWQUMga2V5d29yZCB3aGVuIHdlIHVzZSZuYnNwO290aGVyIHJhZGlpPyZuYnNw OyA8L0RJVj4NCjxESVY+Jm5ic3A7PC9ESVY+DQo8RElWPkJ5IG91ciBwcmltYXJ5IHRlc3Rpbmcs c29tZSBzb2x2YXRpb24gZnJlZSBlbmVyZ2llcyBpcyBub3QgYXMgZ29vZCBhcyB0aGUgDQpvbmVz Jm5ic3A7Z290dGVuIGJ5Jm5ic3A7Rzk4LlNvIHdlIHdvbmRlcmVkIGlmIElFRi1QQ00gd2l0aCBV QU8gcmFkaWkmbmJzcDtpcyANCnNwZWNpbGl6ZWQgZm9yIHNvbWUgbWV0aG9kIGFuZCBiYXNpcyBz ZXQgc3VjaCBhcyB0aGUmbmJzcDtVQUhGIGFwcGxpZWQgb24gcmFkaWkgDQpvcHRpbWl6ZWQgZm9y IHRoZSBIRi82LTMxRyhkKSBsZXZlbCBvZiB0aGVvcnkuRGlkIGFueW9uZSANCmhhdmUmbmJzcDth bnkmbmJzcDtleHBlcmllbmNlIG9uIG5ldyBQQ00gbW9kZWwmbmJzcDtpbiBHMDM/PC9ESVY+DQo8 RElWPiZuYnNwOzwvRElWPg0KPERJVj5Zb3VyIGdlbmVyb3VzIGhlbHAgd2lsbCBiZSBoaWdobHkg YXBwcmVjaWF0ZWQuIEkgd2lsbCBzdW1tYXJ5IG91ciByZXBseSBhbmQgDQpkaXNjdXNzLjwvRElW Pg0KPERJVj48Rk9OVCBzaXplPTI+PC9GT05UPiZuYnNwOzwvRElWPg0KPERJVj5mdXlhbzwvRElW Pg0KPERJVj48Rk9OVCBzaXplPTI+PC9GT05UPiZuYnNwOzwvRElWPg0KPERJVj48Rk9OVCBzaXpl PTI+PC9GT05UPiZuYnNwOzwvRElWPjwvQk9EWT48L0hUTUw+DQo= ------=_NextPart_001_001F_01C4150C.407C3810-- ------=_NextPart_000_001E_01C4150C.407C3810 Content-Type: text/plain; name="example1.txt" Content-Transfer-Encoding: 7bit Content-Disposition: attachment; filename="example1.txt" #p b3lyp/6-31G* scrf(pcm,read,solvent=water) Methanol solvation free energy 0 1 c o 1 oc2 h 1 hc3 2 hco3 h 1 hc4 2 hco4 3 dih4 h 1 hc5 2 hco5 4 dih5 h 2 ho6 1 hoc6 3 dih6 oc2 1.418182 hc3 1.093444 hco3 106.689 hc4 1.101370 hco4 112.708 dih4 118.461 hc5 1.101370 hco5 112.708 dih5 123.078 ho6 0.968682 hoc6 107.625 dih6 -180.000 scfvac radii=uahf -------------------------------------------------------- Output: -------------------------------------------------------------------- Variational PCM results ======================= (a.u.) = -115.714415 (a.u.) = -115.721843 (a.u.) = -115.722678 (a.u.) = -115.713471 (a.u.) = -115.722685 Total free energy in solution: with all non electrostatic terms (a.u.) = -115.721779 -------------------------------------------------------------------- (Unpolarized solute)-Solvent (kcal/mol) = -4.66 (Polarized solute)-Solvent (kcal/mol) = -5.78 Solute polarization (kcal/mol) = 0.59 Total electrostatic (kcal/mol) = -5.19 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 6.89 Dispersion energy (kcal/mol) = -8.28 Repulsion energy (kcal/mol) = 1.97 Total non electrostatic (kcal/mol) = 0.57 *DeltaG (solv) (kcal/mol) = -4.62 -------------------------------------------------------------------- ------=_NextPart_000_001E_01C4150C.407C3810-- From chemistry-request@ccl.net Mon Mar 29 04:00:32 2004 Received: from mrbusi2.netcologne.de (mrbusi2.netcologne.de [194.8.194.214]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2T90Ujs008178 for ; Mon, 29 Mar 2004 04:00:30 -0500 Received: from cosmologic.de (xdsl-195-14-221-183.netcologne.de [195.14.221.183]) by mrbusi2.netcologne.de (Postfix) with ESMTP id 4F3C124032B; Mon, 29 Mar 2004 11:03:38 +0200 (CEST) Message-ID: <4067E669.1000503{at}cosmologic.de> Date: Mon, 29 Mar 2004 11:03:37 +0200 From: Andreas Klamt User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.6) Gecko/20040113 X-Accept-Language: en-us, en MIME-Version: 1.0 To: Yubo Fan Cc: CHEMISTRY{at}ccl.net Subject: Re: CCL:G03 COSMORS calculations References: <000a01c41548$cf9d5600$3db15ba5@yubopclab> In-Reply-To: <000a01c41548$cf9d5600$3db15ba5@yubopclab> Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=2.6 required=7.0 tests=RCVD_IN_DYNABLOCK, RCVD_IN_SORBS autolearn=no version=2.61 X-Spam-Level: ** X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear CCLers, when using the COSMORS keyword in GAUSSIAN03 pleases be aware of the following: - this keyword is inserted to enable the writeout of COSMO files, which are suitable for the use in our COSMO-RS (COSMO for Realistic Solvation) software. - for this purpose it always sets the dielectric constant to infinity, i.e. to a conductor, because this is the starting point of COSMO-RS. - It also sets the radii, the outlying charge correction mode, etc. in the way we need for our COSMO-RS parameterizations. In order to do the "Realistic Solvation" in any kind of solvent and mixture, at variable temperature, i.e. to do real solvation thermodynamics, you need to read the COSMO file in to our COSMOtherm program. For more information please have a look to our web site and to the various papers on COSMO-RS cited there. Regards Andreas Yubo Fan wrote: > Hi, > > I've done some calculations with COSMORS model. But the results are > strange. The energies in water and toluene are exactly the same. I > found some warning or error messages in the output file: > > =========================================================================================== > Warning! D( 556,2250)=0.10823792D+02 is big! > D( 556, 556)=0.10490367D+02 D(2250,2250)=0.11121141D+02 > Warning! D( 628,1832)=0.17552467D+02 is big! > D( 628, 628)=0.22916343D+02 D(1832,1832)=0.83762905D+01 > Warning! D( 642,3578)=0.57617961D+01 is big! > D( 642, 642)=0.56194754D+01 D(3578,3578)=0.55436350D+01 > Warning! D( 967,2606)=0.18325226D+02 is big! > D( 967, 967)=0.16941362D+02 D(2606,2606)=0.10288825D+02 > Warning! D(1141,3166)=0.25114385D+02 is big! > D(1141,1141)=0.25141636D+02 D(3166,3166)=0.12980305D+02 > Warning! D(1832, 628)=0.17552467D+02 is big! > D(1832,1832)=0.83762905D+01 D( 628, 628)=0.22916343D+02 > Warning! D(2238,3588)=0.12636803D+02 is big! > D(2238,2238)=0.81106105D+01 D(3588,3588)=0.91174184D+01 > Warning! D(2250, 556)=0.10823792D+02 is big! > D(2250,2250)=0.11121141D+02 D( 556, 556)=0.10490367D+02 > Warning! D(2606, 967)=0.18325226D+02 is big! > D(2606,2606)=0.10288825D+02 D( 967, 967)=0.16941362D+02 > Warning! D(3166,1141)=0.25114385D+02 is big! > D(3166,3166)=0.12980305D+02 D(1141,1141)=0.25141636D+02 > Warning! D(3578, 642)=0.57617961D+01 is big! > D(3578,3578)=0.55436350D+01 D( 642, 642)=0.56194754D+01 > Warning! D(3588,2238)=0.12636803D+02 is big! > D(3588,3588)=0.91174184D+01 D(2238,2238)=0.81106105D+01 > Warning! Using charges instead of weights in Xmat. > =========================================================================================== > =========================================================================================== > Error on nuclear polarization charges = 0.03032 > Error on electronic polarization charges = -0.07537 > =========================================================================================== > > The input file is the following: > =========================================================================================== > %nproc=2 > %mem=768MB > %chk=input.chk > #P B3LYP/GEN PSEUDO=Cards SCF=(Tight,MaxCycle=1024) > SCRF=(COSMORS,Solvent=Water,Read) > > [Ir(4-HO-C6H3-2,6-(CH2PtBu2)2)(Cl)(H)] Point 1 Energy=-1149.08310769 > > 0 1 > 77 0 -0.004990 -0.452320 0.028185 > 17 0 0.043254 -2.912829 -0.311246 > 15 0 -2.347241 -0.173553 -0.052498 > 15 0 2.330572 -0.187070 0.122015 > 6 0 -0.002328 1.595399 0.002988 > 6 0 -1.174288 2.344999 -0.287202 > 6 0 -1.160860 3.742906 -0.322498 > 6 0 0.021031 4.441980 -0.069095 > 6 0 1.188135 3.735752 0.233557 > 6 0 1.175140 2.336022 0.283444 > 6 0 -2.466051 1.616624 -0.610467 > 6 0 2.438043 1.598756 0.688256 > 8 0 -0.023807 5.811231 -0.126521 > 6 0 -3.231940 -0.240775 1.653721 > 6 0 -3.316022 -1.129884 -1.414577 > 6 0 3.187382 -0.218522 -1.604312 > 6 0 3.332303 -1.166012 1.442455 > 6 0 -2.666479 0.910883 2.515235 > 6 0 -4.760834 -0.071587 1.564260 > 6 0 -2.893413 -1.581431 2.339474 > 6 0 -4.636231 -0.446912 -1.829856 > 6 0 -3.595695 -2.580441 -0.971478 > 6 0 -2.372150 -1.170465 -2.639811 > 6 0 2.494941 0.865922 -2.462383 > 6 0 2.958959 -1.584693 -2.286066 > 6 0 4.696673 0.083505 -1.550379 > 6 0 4.632870 -0.449650 1.864108 > 6 0 2.416777 -1.295317 2.681461 > 6 0 3.655078 -2.587082 0.936810 > 1 0 -2.059876 4.311040 -0.554771 > 1 0 2.109610 4.281760 0.447327 > 1 0 -2.617355 1.594543 -1.698130 > 1 0 -3.345166 2.124923 -0.193199 > 1 0 2.510984 1.564080 1.784549 > 1 0 3.348671 2.100072 0.334581 > 1 0 0.855426 6.161081 0.071191 > 1 0 -2.917010 1.898717 2.112496 > 1 0 -3.103129 0.843231 3.521470 > 1 0 -5.174224 -0.007754 2.581265 > 1 0 -5.051449 0.846783 1.038149 > 1 0 -5.245616 -0.920557 1.071366 > 1 0 -3.315702 -1.584386 3.354880 > 1 0 -1.811296 -1.731579 2.415563 > 1 0 -3.307627 -2.441872 1.804550 > 1 0 -5.082140 -1.018009 -2.657084 > 1 0 -4.485705 0.577316 -2.191004 > 1 0 -5.373546 -0.417834 -1.022586 > 1 0 -4.342903 -2.631570 -0.171005 > 1 0 -2.681134 -3.084810 -0.640695 > 1 0 -3.999418 -3.142294 -1.826613 > 1 0 -2.888775 -1.666890 -3.473934 > 1 0 -1.462508 -1.740083 -2.421314 > 1 0 -2.087893 -0.167580 -2.986448 > 1 0 1.416793 0.690598 -2.553989 > 1 0 2.926170 0.842441 -3.473373 > 1 0 2.631872 1.877263 -2.063584 > 1 0 1.901050 -1.866810 -2.302678 > 1 0 3.317395 -1.527507 -3.324139 > 1 0 3.502609 -2.396382 -1.794041 > 1 0 4.921954 1.026297 -1.036261 > 1 0 5.260229 -0.718420 -1.062534 > 1 0 5.082359 0.172414 -2.576476 > 1 0 5.341902 -0.331463 1.039555 > 1 0 5.131241 -1.049035 2.639718 > 1 0 4.443229 0.540794 2.295148 > 1 0 2.973787 -1.803388 3.481851 > 1 0 2.097663 -0.320569 3.073538 > 1 0 1.522358 -1.884689 2.456741 > 1 0 4.048714 -3.181907 1.773927 > 1 0 2.761613 -3.093440 0.553749 > 1 0 -1.578209 0.856261 2.614927 > 1 0 -0.035735 -0.230781 1.546216 > > Ir 0 > S 3 1.00 > 0.2350000000D+01 -0.1678464000D+01 > 0.1582000000D+01 0.2095255000D+01 > 0.5018000000D+00 0.4162934000D+00 > S 4 1.00 > 0.2350000000D+01 0.1646447000D+01 > 0.1582000000D+01 -0.2274815000D+01 > 0.5018000000D+00 -0.1049436000D+01 > 0.2500000000D+00 0.1216779000D+01 > S 1 1.00 > 0.5980000000D-01 0.1000000000D+01 > P 3 1.00 > 0.2792000000D+01 -0.3889212000D+00 > 0.1541000000D+01 0.9077516000D+00 > 0.5285000000D+00 0.4691443000D+00 > P 4 1.00 > 0.2792000000D+01 0.1204123500D+00 > 0.1541000000D+01 -0.3272359500D+00 > 0.5285000000D+00 -0.7907718000D-01 > 0.9800000000D-01 0.7632532200D+00 > P 1 1.00 > 0.2900000000D-01 0.1000000000D+01 > D 2 1.00 > 0.1240000000D+01 0.5087022000D+00 > 0.4647000000D+00 0.5862102000D+00 > D 1 1.00 > 0.1529000000D+00 0.1000000000D+01 > F 1 1.00 > 0.9380000000D+00 0.1000000000D+01 > **** > P 0 > S 2 1.00 > 1.51600000 -0.586208900 > 0.336900000 1.29943760 > S 1 1.00 > 0.121100000 1.00000000 > P 2 1.00 > 3.70500000 -0.691472000E-01 > 0.393400000 1.01619880 > P 1 1.00 > 0.119000000 1.00000000 > P 1 1.00 > 0.298000000E-01 1.00000000 > D 1 1.00 > 0.364000000 1.00000000 > **** > Cl 0 > S 2 1.00 > 2.23100000 -0.490058900 > 0.472000000 1.25426840 > S 1 1.00 > 0.163100000 1.00000000 > P 2 1.00 > 6.29600000 -0.635641000E-01 > 0.633300000 1.01413550 > P 1 1.00 > 0.181900000 1.00000000 > P 1 1.00 > 0.467000000E-01 1.00000000 > D 1 1.00 > 0.648000000 1.00000000 > **** > 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 > 6-31G(d') > **** > 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 > 6-31G(d') > **** > 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 > 6-31G(d') > **** > 61 62 63 64 65 66 67 68 69 70 71 > 6-31G(d') > **** > 72 73 > 6-31+G(d',p') > **** > > Ir P Cl 0 > LanL2DZ > > Inversion > > tmp.cosmo > > > =========================================================================================== > > > Any advice? Thanks in advance. > > Yubo > ============================================================ > Dr. Yubo Fan Email: yubofan{at}mail.chem.tamu.edu > > Department of Chemistry Tel: 1-979-845-7222 > Texas A&M University > College Station, TX 77843 > ============================================================ -- -------------------------------------------------------------------------------- Dr. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9 e-mail: klamt{at}cosmologic.de web: www.cosmologic.de -------------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics -------------------------------------------------------------------------------- From chemistry-request@ccl.net Mon Mar 29 17:52:25 2004 Received: from watusi.nmrfam.wisc.edu (watusi.nmrfam.wisc.edu [144.92.4.140]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2TMqPjs016936 for ; Mon, 29 Mar 2004 17:52:25 -0500 Received: from watusi.nmrfam.wisc.edu (localhost [127.0.0.1]) by watusi.nmrfam.wisc.edu (SGI-8.12.5/8.12.5) with ESMTP id i2TMtbbe350058 for ; Mon, 29 Mar 2004 16:55:37 -0600 (CST) Received: from localhost (fuzery@localhost) by watusi.nmrfam.wisc.edu (SGI-8.12.5/8.12.5/Submit) with ESMTP id i2TMtaY7349259 for ; Mon, 29 Mar 2004 16:55:37 -0600 (CST) Date: Mon, 29 Mar 2004 16:55:36 -0600 From: Anna Fuezery To: chemistry!at!ccl.net Subject: Replies to broken symmetry question Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi, you need to turn of orbital symmetry. Mixing orbitals should not be necessary for non-singulet systems. Don't forget to used the unrestricted algorithm (like UB3LYP or so). It's also a good thing to have good starting orbitals. Therefore you might want to run a restricted calculation before and take the MOs from there. Hope this helps a little. Haven't done this for a long time. Uwe Anna Fuezery wrote: >Hi everyone, > >I would like to carry out some broken symmetry calculations on di-iron >clusters using DFT methods and the Gaussian program. I have searched for >articles on this subject, and although I have found many none seem to describe the >practical aspects of how to do such calculations (eg. keywords to >include in the input file). Do I just include the Guess=Mix keywords in >the route section or do I need to add anything else? Furthermore, can I >still use this option for di-iron clusters where one of the irons has been >reduced (the Gaussian manual says the Guess=Mix keywords are for >producing wavefunctions for singlet states and a reduced di-iron >cluster would not fall in this category)? > >Any help is appreciated. Thanks, > > >Anna Fuzery >University of Wisconsin - Madison >Department of Biochemistry - John Markley Lab >433 Babcock Dr. >Madison, WI 53706-1544 >(608) 262-4687 ext. 3118 >fuzery!at!nmrfam.wisc.edu From chemistry-request@ccl.net Mon Mar 29 17:53:19 2004 Received: from watusi.nmrfam.wisc.edu (watusi.nmrfam.wisc.edu [144.92.4.140]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2TMrIjs016967 for ; Mon, 29 Mar 2004 17:53:18 -0500 Received: from watusi.nmrfam.wisc.edu (localhost [127.0.0.1]) by watusi.nmrfam.wisc.edu (SGI-8.12.5/8.12.5) with ESMTP id i2TMuUbe348808 for ; Mon, 29 Mar 2004 16:56:30 -0600 (CST) Received: from localhost (fuzery@localhost) by watusi.nmrfam.wisc.edu (SGI-8.12.5/8.12.5/Submit) with ESMTP id i2TMuUnw349916 for ; Mon, 29 Mar 2004 16:56:30 -0600 (CST) Date: Mon, 29 Mar 2004 16:56:30 -0600 From: Anna Fuezery To: chemistry..at..ccl.net Subject: Replies to broken symmetry question (2) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=X-UNKNOWN X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id i2TMrJjs016973 Date: Wed, 24 Mar 2004 12:53:36 +0100 From: raquel rios To: fuzery..at..nmrfam.wisc.edu Subject: broken symmetry Hi, anna I'm carrying out some broken symmetry calculations too and, althoug I don't still have good results, I've been given some advice, like including not only the Guess=Mix keyword, but also the IOP(2/16=1). I attach you the link where you can find some information about the overlay 2 http://www.gaussian.com/g_tech/overlay_2.htm#2_15 Hope this will be useful for you!! Raquel Rios Font Qummica Fmsica Facultat de Cihncies Universitat Autrnoma de Barcelona From chemistry-request@ccl.net Mon Mar 29 17:04:03 2004 Received: from ilion.bio.sunysb.edu (ilion.bio.sunysb.edu [129.49.94.22]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2TM42js014997 for ; Mon, 29 Mar 2004 17:04:02 -0500 Received: from ilion.bio.sunysb.edu (ilion.bio.sunysb.edu [129.49.94.22]) by ilion.bio.sunysb.edu (SGI-8.12.5/8.12.5) with ESMTP id i2TM79mk122092 for ; Mon, 29 Mar 2004 17:07:13 -0500 (EST) Message-ID: <40689E0C.4010103..at..ilion.bio.sunysb.edu> Date: Mon, 29 Mar 2004 17:07:08 -0500 From: Guanglei Cui Reply-To: cuigl..at..psu.edu Organization: Penn. State Univ. User-Agent: Mozilla Thunderbird 0.5 (Macintosh/20040208) X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry..at..ccl.net Subject: force constant and zmatrix Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi, I tried some frequency calculation with Gaussian03 to obtain the force constants of certain internal degree of freedom. However, the results depended greatly on how the input z-matrix is defined. My question is why this projection is z-matrix-definition dependent, and what is the best way to do such calculations. Thanks in advance. Guanglei Return-Path: Message-ID: <4067EDDE.2000805_at_beilstein-gmbh.de> Date: Mon, 29 Mar 2004 09:35:26 +0000 From: "Dr. Jochen Zuegge" To: jlabanow_at_nd.edu Subject: 04.05.24-28 Beilstein Bozen Workshop 2004, Bozen, Italy - Update Beilstein Bozen Workshop The Chemical Theatre of Biological Systems May 24th-28th, 2004, Bozen, Italy. Please find the latest on the scientific program, as well as, general and registration information on our web site: www.beilstein-institut.de/events The Beilstein workshops address contemporary issues in the chemical and related sciences by employing an interdisciplinary approach. Scientists > from a wide range of areas -- often outside chemistry -- are invited to present aspects of their work for discussion with the aim of not only to advance science, but also, to enhance interdisciplinary communication. One of the most current challenging problems of the natural and life sciences is the understanding and prediction of the biological chemistry of the cell, with particular reference to the role of organic compounds therein. These molecules are the products of highly refined in-vivo and in-vitro organic syntheses; they have complex biological functions -- making up the systems themselves as well as interacting with and perturbing them. It is our belief that advances can only realistically be achieved in an interdisciplinary environment, where the lines of thought of different scientific cultures are related sufficiently to each other that given the right circumstances, interactions can take place and new developments can follow. By raising the curtain on the Chemical Theatre of Biological Systems and through the performances of players invited from the areas of chemical, biological and information sciences, our aim is that this workshop, supported by the active participation of the audience, will afford new insights into contemporary scientific issues. The workshop will take place in the historic Hotel Schloss Korb. The setting and the limited number of participants (ca. 50-60), provide a very convivial atmosphere for the ready exchange of thoughts and ideas. Places at the workshop are limited and will be allocated on a first-come basis. We have an excellent line-up of speakers including: Chris Adami, California Institute of Technology Konrad Bleicher, F. Hoffman-La Roche Ltd. Virginia Cornish, Columbia University Athel Cornish-Bowden, CNRS Marseille Kevin Davies, Bio-It World Ernesto Freire, Johns Hopkins University Johann Gasteiger, University of Erlangen-N|rnberg Richard Goldstein, National Institute for Medical Research Douglas Kell, UMIST Hugo Kubinyi, University of Heidelberg Steven Ley, University of Cambridge Alex MacDonald, F. Hoffman-La Roche Ltd. Alan Mark, University of Groningen Keith Russell, AstraZeneca Gisbert Schneider, University of Frankfurt Thomas Schneider, National Cancer Institute Holger Wallmeier, Aventis Nicholas Westwood, University of St. Andrews Peter Willett, University of Sheffield www.beilstein-institut.de/events ----------------------------------------- Dr. Martin G. Hicks Beilstein-Institut Trakehner Str. 7-9 60487 Frankfurt am Main Tel: +49 (0)69 716732 20 Fax: +49 (0)69 716732 19 mhicks_at_beilstein-institut.de -- Dr. Jochen Z|gge Beilstein GmbH Trakehner Str. 7-9 60487 Frankfurt Tel.: ++49 +69 716731 34 Fax.: ++49 +69 716732 19 E-Mail: jzuegge_at_beilstein-gmbh.de