From owner-chemistry@ccl.net Wed Apr 8 00:24:00 2009 From: "N Awasthi neha.awasthi~~gmail.com" To: CCL Subject: CCL:G: G03 Error in (U)CCSD/aug-cc-pVDZ calculation Message-Id: <-39032-090407120441-29831-FjJ2M1qLJpJfyk9W+9Suhg##server.ccl.net> X-Original-From: "N Awasthi" Date: Tue, 7 Apr 2009 12:04:37 -0400 Sent to CCL by: "N Awasthi" [neha.awasthi(0)gmail.com] [From Admin Jan: Message was truncated and is being resent] Hello, I always get errors while I try to perform the following CCSD-T calculation with G03. I have already optimized the structure on lower levels of theory. The B3LYP part (1st one) is completed without errors. See the input file below. The .chk file name is correct, and it exists in the dir. Here is the error in the UCCSD part: ==================================================================== NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH INITIALIZATION PASS FileIO operation on non-existent file. FileIO: IOper= 2 IFilNo(1)= -507 Len= 260004 IPos= 0 Q= 6588608 ... ... ... ... dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 8192 defal = T LstWrd = 65536 FType=2 FMxFil=10000 Number 0 Base 40960 End 65536 End1 65536 Wr Pntr 40960 Rd Pntr 40960 Length 24576 Error termination in NtrErr: NtrErr Called from FileIO. ================================================================= Here is my input file: --------------------------------------- %NProcShared=8 %chk=NO2uccsd #P B3LYP/6-311+G(2d,2p) Opt=Z-matrix SCF=Tight Nitrogen dioxide 0 2 --Link1-- %NProcShared=8 %chk=NO2uccsd #P UCCSD-T/aug-cc-pVDZ Opt=Z-matrix SCF=QC Guess=Read Geom=Check Nitrogen dioxide freq 0 2 --Link1-- %NProcShared=8 %chk=NO2uccsd #P UCCSD-T/aug-cc-pVDZ Freq SCF=QC Guess=Read Geom=Check Nitrogen dioxide freq 0 2 ======================================= could someone help me ? also point out how one should do these CCSD calculations with pVDZ basis sets ? many thanks Neha From owner-chemistry@ccl.net Wed Apr 8 01:16:00 2009 From: "Erdem Kamil YILDIRIM ekyildirim++gmail.com" To: CCL Subject: CCL:G: help please Message-Id: <-39033-090407171003-17625-cRue/Spwt96EjQjN31wUyA(-)server.ccl.net> X-Original-From: "Erdem Kamil YILDIRIM" Content-Language: en-gb Content-Type: multipart/alternative; boundary="----=_NextPart_000_0004_01C9B7DE.5489F5C0" Date: Wed, 8 Apr 2009 00:09:46 +0300 MIME-Version: 1.0 Sent to CCL by: "Erdem Kamil YILDIRIM" [ekyildirim++gmail.com] This is a multipart message in MIME format. ------=_NextPart_000_0004_01C9B7DE.5489F5C0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Hello to Everbody I am relatively new to Gaussian03 and want to optimize a cluster which consist of two different atoms. I know the basis set selection is important but I do not know what I should do to find the best basis set for the atoms. Can anyone help me please. Best Regards Erdem YILDIRIM ------=_NextPart_000_0004_01C9B7DE.5489F5C0 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Hello to = Everbody

I am relatively new to Gaussian03 = and want to optimize a cluster which consist of two different atoms. I know the = basis set selection is important but I do not know what I should do to find = the best basis set for the atoms. Can anyone help me = please.

Best Regards

Erdem = YILDIRIM

------=_NextPart_000_0004_01C9B7DE.5489F5C0-- From owner-chemistry@ccl.net Wed Apr 8 09:59:01 2009 From: "Diana Schulze dschulze__ipb-halle.de" To: CCL Subject: CCL:G: About Reaction Coordinate with Transition Metal Message-Id: <-39034-090407103617-23224-qzFFuZun6ljxCMdoSjQp5w..server.ccl.net> X-Original-From: "Diana Schulze" Date: Tue, 7 Apr 2009 10:36:11 -0400 Sent to CCL by: "Diana Schulze" [dschulze*ipb-halle.de] Dear CCL members, I am currently trying to calculate a reaction coordinate for the hydrolysis of a structure including a magnesium bound diphosphate. Unfortunatelly the following error occurred that I do not know how to overcome. I tried a restart but this did not help. At first the head of the input file: ==================================== %mem=2500MW %nproc=6 %RWF=/scratch/tmp/dmapp_5_mg_acet_h2o_complex_pcmmod_co_rc,40GB %NoSave %chk=dmapp_5_mg_acet_h2o_complex_pcmmod_co_rc # opt=(restart,modredundant) b3lyp/6-31+g(d,p) scf=(xqc,maxconventionalcycles=1000) scrf=(pcm,solvent=water,read) geom=connectivity fcheck=all The scf part was chosen like this because without it no convergence of scf was possible. The log-file looks as following: ================================ ****************************************** Gaussian 03: AM64L-G03RevE.01 11-Sep-2007 6-Apr-2009 ****************************************** %mem=2500MW %nproc=6 Will use up to 6 processors via shared memory. %RWF=/scratch/tmp/dmapp_5_mg_acet_h2o_complex_pcmmod_co_rc,40GB %NoSave %chk=dmapp_5_mg_acet_h2o_complex_pcmmod_co_rc ---------------------------------------------------------------------- # opt=(restart,modredundant) b3lyp/6-31+g(d,p) scf=(xqc,maxconventiona lcycles=1000) scrf=(pcm,solvent=water,read) geom=connectivity fcheck=a ll ---------------------------------------------------------------------- 1/14=-1,18=20,35=1/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,8=3,13=1,38=5,53=1,85=1000/2,8; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Restoring state from the checkpoint file "dmapp_5_mg_acet_h2o_complex_pcmmod_co_ rc.chk". Title: dmapp_5_mg_acet_h2o_complex_pcmmod_co_rc Route: # opt=(modredundant,maxcycle=500) b3lyp/6-31+g(d,p) scrf=(pcm, solvent=water,read) geom=connectivity fcheck=all Internal Forces: Max 115.226049098 RMS 24.028702218 Search for a local minimum. Step number 80 out of a maximum of 258 on scan point 3 out of 10 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 4 3 5 6 7 8 9 10 11 12 13 14 16 15 18 17 19 20 21 23 24 25 26 27 28 22 30 29 32 33 34 35 36 37 31 39 38 41 42 43 44 45 46 47 48 49 50 51 52 53 54 40 55 57 58 59 60 66 67 68 72 73 74 75 71 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.74276. Iteration 1 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09420 -23.65568 0.00000 0.00000 0.00000 3.09420 R2 2.78226 -7.00423 0.00000 0.00000 0.00000 2.78226 R3 3.44948 -2.92595 0.00000 0.00000 0.00000 3.44948 R4 2.87250 -0.13636 0.00000 0.00000 0.00000 2.87250 R5 2.88365 -62.96877 0.00000 0.00000 0.00000 2.88365 R6 3.06510 -76.99732 0.00000 0.00000 0.00000 3.06510 R7 3.98350 -94.41751 0.00000 0.00000 0.00000 3.98350 R8 3.24989 47.20319 0.00000 0.00000 0.00000 3.24989 R9 2.92466 1.07868 0.00000 0.00000 0.00000 2.92466 R10 2.94458 43.23968 0.00000 0.00000 0.00000 2.94458 R11 2.88046 -0.44460 0.00000 0.00000 0.00000 2.88046 R12 3.89480 21.09949 0.00000 0.00000 0.00000 3.89480 R13 2.83229 -7.81521 0.00000 0.00000 0.00000 2.83229 R14 2.06419 -0.18300 0.00000 0.00000 0.00000 2.06419 R15 2.05281 -0.19648 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0.00000 0.00000 0.00000 -0.52046 D78 -2.53000 38.75498 0.00000 0.00000 0.00000 -2.53000 D79 2.65686 -28.59635 0.00000 0.00000 0.00000 2.65686 D80 0.64732 -28.47414 0.00000 0.00000 0.00000 0.64732 D81 -2.08596 0.27376 0.00000 0.00000 0.00000 -2.08596 D82 2.18768 0.39596 0.00000 0.00000 0.00000 2.18768 D83 0.57114 -0.17794 0.00000 0.00000 0.00000 0.57114 D84 2.51863 -0.10145 0.00000 0.00000 0.00000 2.51863 D85 -1.44601 -0.12207 0.00000 0.00000 0.00000 -1.44601 D86 0.50148 -0.04558 0.00000 0.00000 0.00000 0.50148 D87 -0.47218 10.66888 0.00000 0.00000 0.00000 -0.47218 D88 1.46872 10.90026 0.00000 0.00000 0.00000 1.46872 D89 1.09272 -38.96088 0.00000 0.00000 0.00000 1.09272 D90 3.03361 -38.72950 0.00000 0.00000 0.00000 3.03361 D91 -2.08570 28.31689 0.00000 0.00000 0.00000 -2.08570 D92 -0.14481 28.54827 0.00000 0.00000 0.00000 -0.14481 D93 2.65708 -0.56324 0.00000 0.00000 0.00000 2.65708 D94 -1.68522 -0.33186 0.00000 0.00000 0.00000 -1.68522 D95 2.47354 -0.30129 0.00000 0.00000 0.00000 2.47354 D96 -1.67515 -1.66962 0.00000 0.00000 0.00000 -1.67515 D97 -0.70199 1.56637 0.00000 0.00000 0.00000 -0.70199 D98 1.43249 0.19804 0.00000 0.00000 0.00000 1.43249 D99 -2.28174 2.50238 0.00000 0.00000 0.00000 -2.28174 D100 -0.14725 1.13405 0.00000 0.00000 0.00000 -0.14725 D101 0.88008 1.32496 0.00000 0.00000 0.00000 0.88008 D102 3.01457 -0.04337 0.00000 0.00000 0.00000 3.01457 D103 -0.75294 -10.98011 0.00000 0.00000 0.00000 -0.75294 D104 3.09215 -2.22829 0.00000 0.00000 0.00000 3.09215 Item Value Threshold Converged? Maximum Force ******** 0.000450 NO RMS Force ******** 0.000300 NO Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-3.613419D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.295205 0.182131 -0.157281 2 15 0 0.129685 0.035573 1.465106 3 8 0 1.538628 -0.128107 2.011619 4 8 0 -0.689914 1.197629 2.018679 5 8 0 -0.732347 -1.332900 1.587576 6 15 0 -1.706723 -1.703252 2.955435 7 8 0 -3.129440 -1.207554 2.601273 8 8 0 -1.066647 -0.851457 4.092425 9 8 0 -1.557350 -3.212460 3.108385 10 6 0 -0.884671 0.465039 -0.991278 11 6 0 -0.619052 0.063954 -2.410757 12 6 0 -1.175085 -0.959473 -3.081204 13 6 0 -0.831242 -1.196752 -4.533663 14 6 0 -2.172721 -1.938030 -2.514736 15 1 0 0.078977 0.708821 -2.940948 16 1 0 -1.732097 -1.147044 -5.160564 17 1 0 -0.110189 -0.464893 -4.908803 18 1 0 -0.410338 -2.201102 -4.672477 19 1 0 -1.815346 -2.965431 -2.662806 20 1 0 -2.365104 -1.800202 -1.449145 21 1 0 -3.129261 -1.862833 -3.048921 22 1 0 -1.718323 -0.102558 -0.571722 23 1 0 -1.112149 1.524094 -0.909430 24 6 0 -0.205994 4.162618 4.247787 25 8 0 1.028959 3.899205 4.358785 26 8 0 -1.124601 3.285911 4.160855 27 6 0 -0.638386 5.622183 4.184535 28 1 0 -1.455317 5.803220 4.890208 29 1 0 0.195312 6.292343 4.400203 30 1 0 -1.022611 5.840012 3.181311 31 12 0 -1.054916 1.209549 4.094780 32 1 0 -3.277658 0.269271 3.293895 33 8 0 -3.169254 1.130086 3.803160 34 1 0 -3.539373 1.841486 3.237532 35 1 0 1.447959 0.810917 3.663190 36 8 0 1.067137 1.245699 4.457510 37 1 0 1.225053 2.228581 4.376856 38 1 0 -0.924167 1.876150 6.751799 39 1 0 1.004794 1.755233 -0.752153 40 8 0 -1.393981 1.195693 6.231178 41 8 0 0.745400 2.442779 -1.391469 42 1 0 -2.338464 1.292351 6.466636 43 1 0 1.437613 3.133223 -1.334677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 P 1.637381 0.000000 3 O 2.519221 1.520061 0.000000 4 O 2.595476 1.525961 2.593072 0.000000 5 O 2.528974 1.621979 2.605507 2.567338 0.000000 6 P 4.153479 2.935471 3.728830 3.213491 1.719770 7 O 4.611837 3.668533 4.827396 3.474998 2.605638 8 O 4.580715 3.020073 3.411810 2.939575 2.572511 9 O 5.061598 4.012003 4.505686 4.624801 2.554650 10 C 1.472309 2.692059 3.904047 3.103942 3.147423 11 C 2.434745 3.947623 4.924417 4.572761 4.236827 12 C 3.466170 4.833371 5.830288 5.558533 4.704570 13 C 4.724713 6.198971 7.042656 6.977551 6.123552 14 C 4.017876 5.003531 6.126811 5.708145 4.389740 15 H 2.841295 4.457482 5.230578 5.042621 5.033329 16 H 5.559631 6.983146 7.948338 7.623986 6.824327 17 H 4.812477 6.398024 7.122096 7.147731 6.583574 18 H 5.154084 6.554713 7.264497 7.510066 6.328169 19 H 4.543041 5.461578 6.414811 6.365058 4.680149 20 H 3.560308 4.252869 5.478312 4.880476 3.479359 21 H 4.926502 5.882272 7.099826 6.402922 5.246250 22 H 2.075355 2.753703 4.157166 3.075432 2.673660 23 H 2.085003 3.065333 4.276553 2.976354 3.813358 24 C 5.958196 4.988837 5.143391 3.740891 6.128171 25 O 5.894904 4.910165 4.689157 3.965997 6.177113 26 O 5.504144 4.405110 4.833997 3.023044 5.301796 27 C 7.022616 6.260626 6.521257 4.926487 7.424702 28 H 7.754877 6.892699 7.240899 5.481149 7.896472 29 H 7.623342 6.911315 6.980832 5.693101 8.180205 30 H 6.700333 6.161547 6.598983 4.797304 7.353565 31 Mg 4.578039 3.113950 3.585436 2.107977 3.585271 32 H 4.968256 3.874155 4.999876 3.030585 3.457902 33 O 5.346605 4.188968 5.191996 3.055497 4.112618 34 H 5.383512 4.456995 5.582854 3.165371 4.547359 35 H 4.039829 2.677793 1.902018 2.724787 3.695654 36 O 4.798266 3.361205 2.844650 3.006233 4.257210 37 H 5.060729 3.806232 3.353603 3.207953 4.929061 38 H 7.217476 5.696266 5.705411 4.787243 6.083091 39 H 1.825388 2.939266 3.386795 3.295522 4.246005 40 O 6.685288 5.136427 5.306348 4.270933 5.328657 41 O 2.614656 3.785996 4.338164 3.903797 5.031321 42 H 7.214228 5.717216 6.074267 4.744577 5.768603 43 H 3.376434 4.375488 4.673775 4.417906 5.761471 6 7 8 9 10 6 P 0.000000 7 O 1.547666 0.000000 8 O 1.558204 2.570108 0.000000 9 O 1.524275 2.597744 2.604508 0.000000 10 C 4.577531 4.554446 5.254551 5.548308 0.000000 11 C 5.753439 5.747976 6.582530 6.486618 1.498781 12 C 6.105478 6.014283 7.175262 6.597961 2.545853 13 C 7.557089 7.495942 8.636206 7.936700 3.913170 14 C 5.495002 5.255707 6.786650 5.798477 3.123257 15 H 6.616204 6.684509 7.294880 7.392458 2.188439 16 H 8.135076 7.886847 9.281595 8.524787 4.549713 17 H 8.119648 8.128263 9.060152 8.597598 4.100195 18 H 7.753290 7.828671 8.892457 7.929709 4.569959 19 H 5.759299 5.703289 7.117766 5.782234 3.927886 20 H 4.454569 4.164292 5.770191 4.839216 2.744565 21 H 6.172631 5.688066 7.501739 6.496523 3.832893 22 H 3.873395 3.644196 4.768627 4.820849 1.092322 23 H 5.070154 4.884302 5.537496 6.227036 1.086298 24 C 6.191187 6.332163 5.089775 7.583942 6.448294 25 O 6.390686 6.816166 5.199163 7.669959 6.639175 26 O 5.165622 5.161677 4.138340 6.597257 5.878721 27 C 7.504268 7.440254 6.488444 8.947263 7.310666 28 H 7.755880 7.562596 6.713586 9.190636 7.963271 29 H 8.344737 8.398725 7.260933 9.750995 8.011985 30 H 7.577590 7.378575 6.753357 9.068545 6.805870 31 Mg 3.194898 3.518040 2.061041 4.558463 5.143079 32 H 2.544257 1.637898 2.604276 3.887972 4.911967 33 O 3.299308 2.628817 2.903642 4.683871 5.352405 34 H 4.000419 3.141579 3.754618 5.430236 5.179274 35 H 4.095606 5.114145 3.044828 5.052451 5.217745 36 O 4.318199 5.203395 3.014031 5.346331 5.840229 37 H 5.106374 5.824202 3.849600 6.241451 6.031408 38 H 5.276068 5.621328 3.812140 6.290417 7.870707 39 H 5.749752 6.092246 5.878405 6.793107 2.300404 40 O 4.385452 4.686537 2.978630 5.404659 7.277164 41 O 6.488301 6.654420 6.648955 7.585055 2.593982 42 H 4.658462 4.670781 3.442427 5.672857 7.643195 43 H 7.189117 7.429134 7.183483 8.305317 3.553890 11 12 13 14 15 11 C 0.000000 12 C 1.343903 0.000000 13 C 2.478131 1.511346 0.000000 14 C 2.536265 1.507892 2.534784 0.000000 15 H 1.088210 2.091781 2.645080 3.501089 0.000000 16 H 3.204188 2.160829 1.098643 2.796465 3.413344 17 H 2.603623 2.172263 1.093739 3.486506 2.299095 18 H 3.207712 2.158385 1.097792 2.798401 3.421297 19 H 3.266775 2.146825 2.756228 1.097813 4.143182 20 H 2.729189 2.187828 3.497305 1.091555 3.807126 21 H 3.228144 2.153116 2.815851 1.098170 4.113132 22 H 2.148994 2.706827 4.204896 2.711225 3.082508 23 H 2.151543 3.299799 4.540592 3.960824 2.492091 24 C 7.829807 8.993835 10.306680 9.317598 7.980466 25 O 7.953100 9.155217 10.416562 9.569188 8.022912 26 O 7.336394 8.394835 9.786469 8.541173 7.650202 27 C 8.625089 9.818208 11.069871 10.217203 8.684943 28 H 9.324302 10.457340 11.755782 10.736611 9.467521 29 H 9.265269 10.508962 11.702749 11.007407 9.223977 30 H 8.049654 9.245288 10.443826 9.709050 8.063788 31 Mg 6.619999 7.497590 8.960488 7.405569 7.144083 32 H 6.297095 6.824407 8.330957 6.311360 7.094609 33 O 6.800951 7.465751 8.965662 7.093816 7.497431 34 H 6.602353 7.304907 8.772476 7.017198 7.249069 35 H 6.459359 7.449933 8.741504 7.670254 6.745308 36 O 7.170275 8.168388 9.508449 8.321359 7.483441 37 H 7.359214 8.458547 9.765173 8.740684 7.561311 38 H 9.345030 10.236781 11.696710 10.098293 9.814189 39 H 2.871980 4.188792 5.136639 5.181070 2.596717 40 O 8.750109 9.561021 11.041842 9.322965 9.302395 41 O 2.925660 4.256617 5.060175 5.382253 2.419011 42 H 9.125429 9.878533 11.378661 9.546092 9.730733 43 H 3.848147 5.160108 5.842080 6.335982 3.209942 16 17 18 19 20 16 H 0.000000 17 H 1.777442 0.000000 18 H 1.759635 1.777740 0.000000 19 H 3.090673 3.768919 2.568467 0.000000 20 H 3.821250 4.340152 3.791003 1.770019 0.000000 21 H 2.631246 3.811586 3.184792 1.758175 1.774020 22 H 4.706232 4.639790 4.788622 3.546561 2.017472 23 H 5.058800 4.577661 5.341362 4.870796 3.593345 24 C 10.910480 10.259930 10.959461 10.057604 8.524787 25 O 11.122323 10.306851 10.993135 10.223309 8.816742 26 O 10.339681 9.866927 10.423303 9.280020 7.673297 27 C 11.590924 10.955376 11.819579 11.046195 9.476903 28 H 12.222961 11.709791 12.514235 11.578725 9.941183 29 H 12.266526 11.507005 12.442626 11.816736 10.308243 30 H 10.904550 10.297295 11.256837 10.598017 9.034173 31 Mg 9.574628 9.206561 9.429360 7.979580 6.442848 32 H 8.710488 8.823611 8.819714 6.934259 5.254703 33 O 9.359439 9.370172 9.515506 7.772712 6.067944 34 H 9.095360 9.134629 9.418154 7.803378 6.050267 35 H 9.581493 8.805372 9.055875 8.057804 6.891542 36 O 10.298946 9.593750 9.870159 8.760207 7.479729 37 H 10.540492 9.760181 10.207204 9.261676 7.941196 38 H 12.316528 11.921102 12.140926 10.624025 9.102051 39 H 5.945407 4.842507 5.746661 5.821379 4.948042 40 O 11.635056 11.335998 11.462786 9.828299 8.300953 41 O 5.764625 4.643084 5.802273 6.117390 5.261316 42 H 11.895802 11.724066 11.832232 10.087075 8.498480 43 H 6.557832 5.302500 6.558266 7.038413 6.229963 21 22 23 24 25 21 H 0.000000 22 H 3.350498 0.000000 23 H 4.485247 1.768471 0.000000 24 C 9.904217 6.611091 5.863430 0.000000 25 O 10.264794 6.918927 6.162757 1.267602 0.000000 26 O 9.083452 5.850770 5.367676 1.272796 2.247916 27 C 10.702935 7.520698 6.554942 1.523580 2.403967 28 H 11.162447 8.048606 7.215572 2.159882 3.174793 29 H 11.534693 8.323268 7.255195 2.172558 2.534520 30 H 10.128554 7.062819 5.947212 2.148927 3.059758 31 Mg 8.048287 4.892645 5.014412 3.076474 3.412694 32 H 6.693222 4.184827 4.892030 5.050067 5.732134 33 O 7.477311 4.771185 5.157076 4.263198 5.059815 34 H 7.308192 4.648220 4.815542 4.185652 5.134304 35 H 8.552913 5.366028 5.288821 3.783016 3.193264 36 O 9.144355 5.905061 5.799209 3.189555 2.655616 37 H 9.531101 6.211770 5.822683 2.409368 1.682191 38 H 10.718981 7.627577 7.671617 3.466091 3.692420 39 H 5.954490 3.301410 2.135324 5.679869 5.542463 40 O 9.924013 6.933261 7.153710 3.761356 4.084785 41 O 6.024819 3.636022 2.127635 5.971951 5.938603 42 H 10.056161 7.202001 7.480902 4.208225 4.751659 43 H 6.982518 4.583919 3.044900 5.909737 5.759273 26 27 28 29 30 26 O 0.000000 27 C 2.386447 0.000000 28 H 2.641623 1.094589 0.000000 29 H 3.292125 1.091183 1.789951 0.000000 30 H 2.737397 1.096146 1.763212 1.781471 0.000000 31 Mg 2.078582 4.433158 4.679192 5.243200 4.719816 32 H 3.806231 6.034291 6.041004 7.040088 6.010913 33 O 2.992680 5.170075 5.094844 6.190773 5.213270 34 H 2.961421 4.858622 4.771788 5.925353 4.724983 35 H 3.604349 5.270002 5.904039 5.670833 5.623853 36 O 3.009017 4.704991 5.226949 5.121716 5.206097 37 H 2.585629 3.876329 4.497328 4.192264 4.418570 38 H 2.956449 4.550306 4.378301 5.126987 5.335755 39 H 5.569107 6.482610 7.367129 6.912844 6.022287 40 O 2.954288 4.934925 4.799090 5.643949 5.568600 41 O 5.919128 6.566224 7.456218 6.976045 5.964677 42 H 3.280911 5.181284 4.859322 5.974118 5.762470 43 H 6.065403 6.400499 7.365264 6.664248 5.811502 31 32 33 34 35 31 Mg 0.000000 32 H 2.542858 0.000000 33 O 2.135833 1.006034 0.000000 34 H 2.703100 1.594845 0.981333 0.000000 35 H 2.570907 4.770872 4.630347 5.110454 0.000000 36 O 2.153134 4.602679 4.288186 4.802420 0.982347 37 H 2.513215 5.028529 4.565714 4.914026 1.602741 38 H 2.742481 4.480857 3.780410 4.380705 4.037476 39 H 5.294614 6.076018 6.210021 6.047684 4.536891 40 O 2.163181 3.610281 3.008516 3.739207 3.849577 41 O 5.904314 6.546890 6.635650 6.336283 5.357811 42 H 2.698157 3.463389 2.794753 3.488674 4.735831 43 H 6.276322 7.201367 7.185621 6.880703 5.511069 36 37 38 39 40 36 O 0.000000 37 H 0.998749 0.000000 38 H 3.102663 3.222376 0.000000 39 H 5.234893 5.155513 7.748859 0.000000 40 O 3.034057 3.371158 0.977135 7.405007 0.000000 41 O 5.978885 5.792195 8.331947 0.974027 8.014794 42 H 3.954350 4.235842 1.556399 7.968849 0.978177 43 H 6.103231 5.786637 8.517589 1.557409 8.307473 41 42 43 41 O 0.000000 42 H 8.519596 0.000000 43 H 0.979335 8.860477 0.000000 Stoichiometry C7H20MgO13P2(2-) Framework group C1[X(C7H20MgO13P2)] Deg. of freedom 123 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.956755 0.962332 0.822616 2 15 0 0.569469 0.102395 0.952860 3 8 0 0.107041 0.278317 2.390148 4 8 0 -0.412487 0.517042 -0.139105 5 8 0 1.087050 -1.406922 0.661503 6 15 0 0.051593 -2.654626 0.088204 7 8 0 0.195948 -2.642068 -1.452663 8 8 0 -1.363136 -2.180943 0.537833 9 8 0 0.572319 -3.906110 0.785375 10 6 0 2.617880 1.092064 -0.486497 11 6 0 4.060342 1.454023 -0.300391 12 6 0 5.128920 0.676564 -0.544879 13 6 0 6.526648 1.217277 -0.349558 14 6 0 5.080816 -0.747905 -1.037131 15 1 0 4.231659 2.473610 0.039157 16 1 0 7.095587 1.175048 -1.288463 17 1 0 6.519834 2.252836 0.002343 18 1 0 7.079273 0.607549 0.377068 19 1 0 5.653839 -1.397075 -0.362286 20 1 0 4.069442 -1.151610 -1.112220 21 1 0 5.557035 -0.829014 -2.023344 22 1 0 2.516169 0.130455 -0.994562 23 1 0 2.086402 1.844582 -1.062076 24 6 0 -3.730895 2.219204 -0.430787 25 8 0 -3.753097 2.427759 0.819343 26 8 0 -3.239470 1.181119 -0.979323 27 6 0 -4.301609 3.284193 -1.358892 28 1 0 -4.989463 2.827310 -2.077391 29 1 0 -4.815308 4.065828 -0.796896 30 1 0 -3.484567 3.734875 -1.934101 31 12 0 -2.270583 -0.477414 -0.184950 32 1 0 -1.069841 -1.769062 -2.016885 33 8 0 -1.908445 -1.229705 -2.150832 34 1 0 -1.701483 -0.548781 -2.826498 35 1 0 -1.785434 0.330280 2.207084 36 8 0 -2.677792 0.212479 1.813603 37 1 0 -3.041832 1.117171 1.597948 38 1 0 -4.953089 -0.984324 0.076593 39 1 0 1.778212 2.778937 0.833078 40 8 0 -4.172304 -1.508333 -0.189080 41 8 0 2.058387 3.513202 0.257678 42 1 0 -4.396952 -1.887713 -1.062255 43 1 0 1.682814 4.323663 0.659171 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2713186 0.1337880 0.1056018 Standard basis: 6-31+G(d,p) (6D, 7F) There are 549 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 549 basis functions, 948 primitive gaussians, 549 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2873.8507144766 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 O * 0.00 1.00 1.750 P2 [s] C10 [s] 2 P * 0.00 1.00 2.073 O1 [s] O3 [d] O4 [d] O5 [d] 3 O * 0.00 1.00 1.750 P2 [d] 4 O * 0.00 1.00 1.750 P2 [d] Mg31 [s] 5 O * 0.00 1.00 1.750 P2 [d] P6 [s] 6 P * 0.00 1.00 2.073 O5 [s] O7 [d] O8 [d] O9 [d] 7 O * 0.00 1.00 1.750 P6 [d] 8 O * 0.00 1.00 1.750 P6 [d] Mg31 [s] 9 O * 0.00 1.00 1.750 P6 [d] 10 CH2 * 0.00 1.00 2.325 O1 [s] C11 [s] 11 CH * 0.00 1.00 2.125 C10 [s] C12 [d] 12 C * 0.00 1.00 1.925 C11 [d] C13 [s] C14 [s] 13 CH3 * 0.00 1.00 2.525 C12 [s] 14 CH3 * 0.00 1.00 2.525 C12 [s] 24 C * 0.00 1.00 1.925 O25 [d] O26 [d] C27 [s] 25 O * 0.00 1.00 1.750 C24 [d] 26 O * 0.00 1.00 1.750 C24 [d] Mg31 [s] 27 CH3 * 0.00 1.00 2.525 C24 [s] 31 Mg * 0.00 1.00 1.511 O4 [s] O8 [s] O26 [s] O33 [s] O36 [s] O40 [s] 32 H * 0.00 1.00 1.443 O33 [s] 33 OH * 0.00 1.00 1.850 Mg31 [s] H32 [s] 35 H * 0.00 1.00 1.443 O36 [s] 36 O * 0.00 1.00 1.750 Mg31 [s] H35 [s] H37 [s] 37 H * 0.00 1.00 1.443 O36 [s] 39 H * 0.00 1.00 1.443 O41 [s] 40 OH2 * 0.00 1.00 1.950 Mg31 [s] 41 OH * 0.00 1.00 1.850 H39 [s] ------------------------------------------------------------------------------ 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=0.500 OFac=0.800). Default sphere list used, NSphG= 27. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical V*U(x)*V algorithm (CHGder, D1EAlg=0). Cavity 1st derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ DisRep: Neglecting contributions from atom 31 One-electron integrals computed using PRISM. NBasis= 549 RedAO= T NBF= 549 NBsUse= 549 1.00D-06 NBFU= 549 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 7 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 11 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 10 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations Matrix for removal 5 Erem= -1956.26929839825 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 1 Erem= -2140.42314133023 Crem= 0.000D+00 EnCoef did 4 forward-backward iterations Matrix for removal 1 Erem= -2140.61109594636 Crem= 0.000D+00 EnCoef did 3 forward-backward iterations Matrix for removal 1 Erem= -2156.11097492302 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 2 Erem= -2182.91197222779 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 1 Erem= -2183.31275316968 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 1 Erem= -2189.37166712600 Crem= 0.000D+00 EnCoef did 10 forward-backward iterations Matrix for removal 1 Erem= -2194.07458234920 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 1 Erem= -2195.70194952639 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 2 Erem= -2196.54822615361 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 7 Erem= -2203.37447111065 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 2 Erem= -2205.76549216269 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -2207.14049827162 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 1 Erem= -2207.93083822054 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 1 Erem= -2208.89549070254 Crem= 0.000D+00 EnCoef did 11 forward-backward iterations Matrix for removal 3 Erem= -2209.75180381566 Crem= 0.000D+00 EnCoef did 12 forward-backward iterations Matrix for removal 3 Erem= -2210.01058446258 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 1 Erem= -2210.23763056765 Crem= 0.000D+00 Matrix for removal 6 Erem= -2213.12627269760 Crem= 0.000D+00 Matrix for removal 2 Erem= -2213.66054692908 Crem= 0.000D+00 Restarting incremental Fock formation. EnCoef did 3 forward-backward iterations Matrix for removal 3 Erem= -2213.72197800282 Crem= 0.000D+00 Rare condition: small coef for last iteration: -0.444D-15 Matrix for removal 2 Erem= -2213.81206065469 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 1 Erem= -2214.50855971842 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -2214.59096895846 Crem= 0.000D+00 Matrix for removal 4 Erem= -2214.76202226192 Crem= 0.000D+00 Matrix for removal 3 Erem= -2215.25352568696 Crem= 0.000D+00 Matrix for removal 1 Erem= -2215.29803557268 Crem= 0.000D+00 Matrix for removal 6 Erem= -2215.37477665081 Crem= 0.000D+00 Matrix for removal 1 Erem= -2215.57084920822 Crem= 0.000D+00 Matrix for removal 1 Erem= -2215.57580013134 Crem= 0.000D+00 Matrix for removal 3 Erem= -2215.66499344391 Crem= 0.000D+00 Matrix for removal 2 Erem= -2215.70799559392 Crem= 0.000D+00 Matrix for removal 1 Erem= -2216.08243469620 Crem= 0.000D+00 Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. With in-vacuo wavefunction: Error on total polarization charges = -0.41989 >>>>>>>>>> Convergence criterion not met. SCF Done: E(RB+HF-LYP) = -2216.42411746 A.U. after 1001 cycles Convg = 0.7218D-04 -V/T = 2.0208 S**2 = 0.0000 -------------------------------------------------------------------- Variational PCM results ======================= (a.u.) = -2007.892436 (a.u.) = -2216.424117 Total free energy in solution: with all non electrostatic terms (a.u.) = -2216.384995 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -130855.61 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 50.84 Dispersion energy (kcal/mol) = -28.23 Repulsion energy (kcal/mol) = 1.93 Total non electrostatic (kcal/mol) = 24.55 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 O1 4.48 -0.489 295.22 0.72 -0.39 2 P2 1.27 -0.271 181.76 0.43 -0.02 3 O3 14.86 -1.384 781.25 2.24 -1.71 4 O4 2.47 -4.999 8300.28 1.37 -0.11 5 O5 4.51 -0.483 36.87 1.23 -0.34 6 P6 5.11 -0.778 -155.88 0.79 -0.19 7 O7 12.38 -1.025 -125.66 2.15 -1.31 8 O8 8.20 -0.813 -134.53 1.35 -0.63 9 O9 22.10 -1.625 -274.61 2.84 -2.30 10 C10 10.34 -2.511 2889.15 2.02 -0.85 11 C11 8.20 -0.932 288.04 1.41 -0.49 12 C12 0.00 0.000 0.00 0.00 0.00 13 C13 47.77 -3.017 -141.64 5.67 -3.03 14 C14 38.54 -2.480 -177.11 5.29 -2.41 15 C24 0.65 -0.323 168.84 0.45 0.00 16 O25 12.82 -2.085 633.91 1.82 -1.09 17 O26 4.05 -0.543 118.05 1.01 -0.03 18 C27 59.20 -7.784 2267.31 6.64 -3.27 19 Mg31 0.00 0.000 0.00 0.00 0.00 20 H32 1.41 -0.168 -6.05 0.40 -0.03 21 O33 18.33 -1.733 -34.02 2.60 -1.79 22 H35 3.18 -0.343 87.67 0.73 -0.29 23 O36 9.24 -0.832 -6.00 1.45 -0.89 24 H37 2.31 -0.282 53.27 0.61 -0.15 25 H39 2.93 -1.531 2282.49 0.67 -0.27 26 O40 26.80 -2.231 -472.28 3.73 -2.31 27 O41 22.43 -14.23319476.26 3.20 -2.39 Added spheres: 65.53 55.290******** 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -2216.42411746 a.u. -------------------------------------------------------------------- Operation on file out of range. FileIO: IOper= 2 IFilNo(1)= -518 Len= 150975 IPos= 452925 Q= 47331114975928 dumping /fiocom/, unit = 1 NFiles = 70 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 88372736 FType=2 FMxFil=10000 Number 0 0 0 501 502 503 505 508 Base 39588352 1545216 40345600 423424 435712 1855488 825856 587264 End 39589888 1696256 88372736 424424 479812 1855876 835856 587294 End1 39589888 1696256 88372736 424448 480256 1856000 836096 587776 Wr Pntr 39588352 1545216 39742464 423424 435712 1855488 825856 587264 Rd Pntr 39588352 1545216 39742464 423471 435712 1855488 825856 587294 Length 1536 151040 48027136 1000 44100 388 10000 30 Number 511 514 515 516 517 518 520 521 Base 587776 38272512 37668352 37215232 39562752 39109632 836096 940032 End 614574 38423487 38272252 37668157 39586359 39562557 836106 940067 End1 614912 38423552 38272512 37668352 39586816 39562752 836608 940544 Wr Pntr 587776 38272512 37668352 37215232 39562752 39109632 836096 940032 Rd Pntr 587776 38423487 37668352 37215232 39562752 39109632 836096 940032 Length 26798 150975 603900 452925 23607 452925 10 35 Number 522 523 524 526 528 530 532 534 Base 940544 39586816 942080 1243648 2529792 39742464 2831872 2982912 End 941642 39587914 1243481 1545049 2680767 40043865 2982847 3133887 End1 942080 39588352 1243648 1545216 2680832 40044032 2982912 3133952 Wr Pntr 940544 39586816 942080 1243648 2680767 39893439 2831872 2982912 Rd Pntr 940544 39586816 1243481 1243648 2529792 39742464 2831872 2982912 Length 1098 1098 301401 301401 150975 301401 150975 150975 Number 536 538 550 551 552 559 562 563 Base 40044032 1696256 3133952 837120 836608 4246528 619520 3136512 End 40345433 1847231 3136264 837158 836650 4246530 825611 3137061 End1 40345600 1847296 3136512 837632 837120 4247040 825856 3137536 Wr Pntr 40044032 1696256 3133952 837120 836608 4246528 619520 3136512 Rd Pntr 40044032 1696256 3133952 837158 836608 4246528 825611 3136512 Length 301401 150975 2312 38 42 2 206091 549 Number 565 571 575 577 579 580 581 582 Base 3137536 39591424 837632 3141632 2527744 2528256 3138048 3139072 End 3137714 39742399 938295 3141682 2527787 2529354 3138661 3140719 End1 3138048 39742464 938496 3142144 2528256 2529792 3139072 3141120 Wr Pntr 3137536 39591424 837632 3141632 2527744 2528256 3138048 3139072 Rd Pntr 3137714 39591424 837632 3141632 2527744 2528805 3138048 3139072 Length 178 150975 100663 50 43 1098 613 1647 Number 583 584 598 603 605 606 619 634 Base 3141120 617472 480256 1854464 1853952 39589888 1847296 3142144 End 3141164 617730 480258 1854465 1853953 39590986 1853541 3746060 End1 3141632 617984 480768 1854976 1854464 39591424 1853952 3746304 Wr Pntr 3141120 617472 480256 1854464 1853952 39589888 1847296 3142144 Rd Pntr 3141120 617472 480256 1854464 1853952 39589888 1847296 3142144 Length 44 258 2 1 1 1098 6245 603916 Number 665 669 670 674 685 695 698 701 Base 614912 3746304 583680 1854976 38423552 617984 1856000 1856512 End 616986 4246308 587254 1855395 38724953 619345 1856258 2527330 End1 617472 4246528 587264 1855488 38725120 619520 1856512 2527744 Wr Pntr 614912 3746304 583680 1854976 38423552 617984 1856000 1856512 Rd Pntr 614912 3746304 587254 1854976 38423552 617984 1856000 1856512 Length 2074 500004 3574 419 301401 1361 258 670818 Number 710 711 742 989 991 992 993 994 Base 938496 4247040 38725120 424448 429056 428544 422912 40448 End 939924 37215220 39109327 428448 435618 428553 423112 40478 End1 940032 37215232 39109632 428544 435712 429056 423424 40960 Wr Pntr 938496 4247040 38725120 424448 429056 428544 422912 40448 Rd Pntr 938596 4247040 39109326 424448 435618 428553 423112 40478 Length 1428 32968180 384207 4000 6562 9 200 30 Number 995 996 997 998 999 9999 Base 422400 41472 41984 40960 480768 2680832 End 422420 41672 421996 41060 583272 2831807 End1 422912 41984 422400 41472 583680 2831872 Wr Pntr 422400 41472 41984 40960 480768 2680832 Rd Pntr 422420 41672 421996 41060 483272 2680832 Length 20 200 380012 100 102504 150975 dumping /fiocom/, unit = 2 NFiles = 49 SizExt = 0 WInBlk = 4096 defal = F LstWrd = 4272128 FType=2 FMxFil=10000 Number 0 0 501 502 503 505 508 511 Base 2338787 4272126 951628 952628 2490224 1617522 44534 996728 End 2489805 4272128 952628 996728 2490612 1627522 44564 1023526 End1 2489805 4272128 952628 996728 2490612 1627522 44564 1023526 Wr Pntr 2338787 4272126 951628 952628 2490224 1617522 44534 996728 Rd Pntr 2338787 4272126 951628 952628 2490224 1617522 44534 996728 Length 151018 2 1000 44100 388 10000 30 26798 Number 520 521 522 524 526 528 530 532 Base 1627522 1729703 44664 1729738 2031139 3162829 3313804 3464779 End 1627532 1729738 45762 2031139 2332540 3313804 3464779 3615754 End1 1627532 1729738 45762 2031139 2332540 3313804 3464779 3615754 Wr Pntr 1627522 1729703 44664 1729738 2031139 3162829 3313804 3464779 Rd Pntr 1627522 1729703 44664 1729738 2031139 3162829 3313804 3464779 Length 10 35 1098 301401 301401 150975 150975 150975 Number 534 536 538 550 551 552 562 563 Base 3615754 649678 800653 3766729 1627574 1627532 1411431 3769041 End 3766729 800653 951628 3769041 1627612 1627574 1617522 3769590 End1 3766729 800653 951628 3769041 1627612 1627574 1617522 3769590 Wr Pntr 3615754 649678 800653 3766729 1627574 1627532 1411431 3769041 Rd Pntr 3615754 649678 800653 3766729 1627574 1627532 1411431 3769041 Length 150975 150975 150975 2312 38 42 206091 549 Number 565 575 577 579 580 581 582 583 Base 3769590 1627612 3772072 3161688 3161731 3769768 3770381 3772028 End 3769768 1728275 3772122 3161731 3162829 3770381 3772028 3772072 End1 3769768 1728275 3772122 3161731 3162829 3770381 3772028 3772072 Wr Pntr 3769590 1627612 3772072 3161688 3161731 3769768 3770381 3772028 Rd Pntr 3769590 1627612 3772072 3161688 3161731 3769768 3770381 3772028 Length 178 100663 50 43 1098 613 1647 44 Number 584 603 605 619 634 665 669 670 Base 1025600 2338786 2338785 2332540 45762 1023526 3772122 40960 End 1025858 2338787 2338786 2338785 649678 1025600 4272126 44534 End1 1025858 2338787 2338786 2338785 649678 1025600 4272126 44534 Wr Pntr 1025600 2338786 2338785 2332540 45762 1023526 3772122 40960 Rd Pntr 1025600 2338786 2338785 2332540 45762 1023526 3772122 40960 Length 258 1 1 6245 603916 2074 500004 3574 Number 674 695 698 701 710 989 993 997 Base 2489805 1025858 2490612 2490870 1728275 1027219 1031219 1031419 End 2490224 1027219 2490870 3161688 1729703 1031219 1031419 1411431 End1 2490224 1027219 2490870 3161688 1729703 1031219 1031419 1411431 Wr Pntr 2489805 1025858 2490612 2490870 1728275 1027219 1031219 1031419 Rd Pntr 2489805 1025858 2490612 2490870 1728275 1027219 1031219 1031419 Length 419 1361 258 670818 1428 4000 200 380012 Number 998 Base 44564 End 44664 End1 44664 Wr Pntr 44564 Rd Pntr 44564 Length 100 dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 66048 FType=2 FMxFil=10000 Number 0 Base 40448 End 66048 End1 66048 Wr Pntr 40448 Rd Pntr 40448 Length 25600 Error termination in NtrErr: NtrErr Called from FileIO. ============================================================================ ============================================================================ So as you can see SCF cannot converge again. I cannot see that the quadratically convergent SCF procedure that was tried to be enforced by scf=xqc was really used by Gaussian. Can anybody help me how to get the system to convergence or at least tell me what really the problem is? The conformation of the system looks great when I looked atit in GaussView! Thanks for your help in advance!! Yours, Diana ----------------------------- Diana Schulze dschulze- -ipb-halle.de From owner-chemistry@ccl.net Wed Apr 8 13:42:01 2009 From: "Gustavo Seabra gustavo.seabra!=!gmail.com" To: CCL Subject: CCL:G: Why "Eigenvalues" in the Gaussian output file are so large? Message-Id: <-39035-090407135349-8938-n/neTkqthkc5jxkRZn0YuQ++server.ccl.net> X-Original-From: Gustavo Seabra Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 7 Apr 2009 13:53:36 -0400 MIME-Version: 1.0 Sent to CCL by: Gustavo Seabra [gustavo.seabra~!~gmail.com] On Thu, Apr 2, 2009 at 6:26 PM, Roman D Gorbunov rgorbuno(-)aecom.yu.edu wrote: > > Sent to CCL by: "Roman D Gorbunov" [rgorbuno ~~ aecom.yu.edu] > Dear CCL Subscribers, > > In my Gaussian output file I found the following lines: > > Eigenvalues --- =A0 =A00.61543 =A0 0.75911 =A0 0.790561000.000001000.0000= 0 > Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 > Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 > > It looks suspicious. However I still have the "Normal termination". > > Does anybody know what these "Eigenvalues" means and why they are equal t= o "1000.00000"? > > Could these lines be an indication that something wrong with my calculati= ons or I should not wary about that? > > Thank you in advance, > Roman Those values do look *very* suspicious. Not only because of the magnitude (which is suspicious by itself), but the printing format itself seems different from the standard format in Gaussian. Did you change anything in your Gaussian installation? Maybe someone touched the code and recompiled it? I seem to recall (it's been a long time) that Gaussian used to have a test set to test the installation. Do all the test pass? As far as your calculation goes, those seem to be virtual orbitals and to be lying very far above the system energies. But if this is messed up, everything else may be as well... What kind of calculations are you trying? Also, what version of Gaussian are you using? would you be comfortable posting the input file you used so others can try to reproduce what you are seeing? Gustavo. From owner-chemistry@ccl.net Wed Apr 8 14:16:01 2009 From: "Gustavo Seabra gustavo.seabra!^!gmail.com" To: CCL Subject: CCL:G: help please Message-Id: <-39036-090408134255-25852-fu8uzdnEUmb8r6VkqsXZhw+*+server.ccl.net> X-Original-From: Gustavo Seabra Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 8 Apr 2009 13:42:43 -0400 MIME-Version: 1.0 Sent to CCL by: Gustavo Seabra [gustavo.seabra/./gmail.com] On Tue, Apr 7, 2009 at 5:09 PM, Erdem Kamil YILDIRIM ekyildirim++gmail.com wrote: > Hello to Everbody > > > > I am relatively new to Gaussian03 and want to optimize a cluster which > consist of two different atoms. I know the basis set selection is importa= nt > but I do not know what I should do to =A0find the best basis set for the > atoms. Can anyone help me please. http://www.gaussian.com/g_ur/g03mantop.htm Gustavo Seabra Postdoctoral Associate Quantum Theory Project - University of Florida Gainesville - Florida - USA From owner-chemistry@ccl.net Wed Apr 8 15:44:01 2009 From: "kandha kumar gkandhakumar!=!gmail.com" To: CCL Subject: CCL:G: Doubt in optimization with temperature Message-Id: <-39037-090408092531-26781-klFS503TC2zzpfYVLbewHQ(-)server.ccl.net> X-Original-From: kandha kumar Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 8 Apr 2009 18:55:01 +0530 MIME-Version: 1.0 Sent to CCL by: kandha kumar [gkandhakumar[]gmail.com] Dear sir, In Gaussian program, i tried to optimize the molecule at temperature 486K. For that, i used the keyword 'temperature' and given in the line #opt ....temperature=486 I expect that the rho value and Del square rho values should change,but i didn't got any changes in the output file. These values are same as the values which are i got in room temperature. Is there any other keywords to make effect of temperature in optimization. From owner-chemistry@ccl.net Wed Apr 8 16:57:01 2009 From: "Stephen.Garrison+/-srnl.doe.gov" To: CCL Subject: CCL: All-electron basis sets for actinides Message-Id: <-39038-090408163932-2800-nqkkuvMI1L6HN5S86lO+2Q|-|server.ccl.net> X-Original-From: Stephen.Garrison__srnl.doe.gov Content-Type: multipart/alternative; boundary="=_alternative 0071412885257592_=" Date: Wed, 8 Apr 2009 16:37:06 -0400 MIME-Version: 1.0 Sent to CCL by: Stephen.Garrison*|*srnl.doe.gov This is a multipart message in MIME format. --=_alternative 0071412885257592_= Content-Type: text/plain; charset="US-ASCII" Does anyone know of a published, all-electron basis set for actinide elements, especially uranium and plutonium? The EMSL library only seems to have Effective Core Potential (ECP) basis sets. Thanks. -- Stephen L. Garrison, Ph.D. Senior Engineer Engineering Modeling and Simulation Savannah River National Laboratory Savannah River Site 773-42A, Room 181 Aiken, SC 29808 803-725-2404 Stephen.Garrison^^SRNL.doe.gov --=_alternative 0071412885257592_= Content-Type: text/html; charset="US-ASCII"
Does anyone know of a published, all-electron basis set for actinide elements, especially uranium and plutonium? The EMSL library only seems to have Effective Core Potential (ECP) basis sets.

Thanks.

--
Stephen L. Garrison, Ph.D.
Senior Engineer
Engineering Modeling and Simulation
Savannah River National Laboratory
Savannah River Site
773-42A, Room 181
Aiken, SC 29808
803-725-2404
Stephen.Garrison^^SRNL.doe.gov
--=_alternative 0071412885257592_=-- From owner-chemistry@ccl.net Wed Apr 8 17:31:00 2009 From: "Marcel Swart marcel.swart^-^icrea.es" To: CCL Subject: CCL:G: Doubt in optimization with temperature Message-Id: <-39039-090408171630-18914-VNC8NBRcYCNG1/5h8oTS9w a server.ccl.net> X-Original-From: Marcel Swart Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Wed, 8 Apr 2009 23:14:46 +0200 MIME-Version: 1.0 Sent to CCL by: Marcel Swart [marcel.swart]![icrea.es] By definition, geometry optimization is being done at 0K. I do not know what the keyword temperature stands for, but I would expect it to correspond to the temperature at which the thermodynamics analysis (using the vibrational frequencies) is carried out. So these are two different things. One is geometry optimization for getting the equilibrium geometry (at 0K), the other the thermo- dynamics analysis to get enthalpy, entropy and Gibbs free energy using the vibrational frequencies (and which can be done at a range of different temperatures). Note that at temperatures higher than zero kelvin, atoms will have kinetic energy and one will have to take dynamic processes into account (i.e. do molecular dynamics simulations). Quoting "kandha kumar gkandhakumar!=3D!gmail.com" : > > Sent to CCL by: kandha kumar [gkandhakumar[]gmail.com] > Dear sir, > > In Gaussian program, i tried to optimize the molecule at temperature 486K. > For that, i used the keyword 'temperature' and given in the line > #opt ....temperature=3D486 > I expect that the rho value and Del square rho values should change,but i > didn't got any changes in the output file. These values are same as the > values which are i got in room temperature. > > Is there any other keywords to make effect of temperature in optimization. > > > > -=3D This is automatically added to each message by the mailing script =3D= -> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=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. Marcel Swart ICREA researcher at Institut de Qu=EDmica Computacional Universitat de Girona Parc Cient=EDfic i Tecnol=F2gic Edifici Jaume Casademont (despatx A-27) Pic de Peguera 15 17003 Girona Catalunya (Spain) tel +34-972-183240 fax +34-972-183241 e-mail marcel.swart!^!icrea.es marcel.swart!^!udg.edu web http://www.icrea.cat/Web/ScientificForm.aspx?key=3D372 http://iqc.udg.edu/~marcel =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D From owner-chemistry@ccl.net Wed Apr 8 19:09:00 2009 From: "Christopher Cramer cramer^umn.edu" To: CCL Subject: CCL: All-electron basis sets for actinides Message-Id: <-39040-090408184202-7756-6XIs3LqWxGf1ZimdIfkx+w{=}server.ccl.net> X-Original-From: Christopher Cramer Content-Type: multipart/alternative; boundary=Apple-Mail-6--1071614372 Date: Wed, 8 Apr 2009 17:09:50 -0500 Mime-Version: 1.0 (Apple Message framework v930.4) Sent to CCL by: Christopher Cramer [cramer]=[umn.edu] --Apple-Mail-6--1071614372 Content-Type: text/plain; charset=UTF-8; format=flowed; delsp=yes Content-Transfer-Encoding: quoted-printable The ANO-RCC basis set of Roos and co-workers is designed for all-=20 electron calculations including relativistic effects via the Douglas-=20 Kroll-Hess modified Hamiltonian. It is in the MOLCAS basis set =20 library. Some references include B. O. Roos, R. Lindh, P.-A=CB=9A . =20 Malmqvist, V. Veryazov and P. O. Widmark, J. Phys. Chem. A, 2005, 109, =20= 6575 and B. O. Roos, R. Lindh, P.-A=CB=9A . Malmqvist, V. Veryazov and = P. =20 O. Widmark, Chem. Phys. Lett., 2005, 409, 295. Chris On Apr 8, 2009, at 3:37 PM, Stephen.Garrison+/-srnl.doe.gov wrote: > > Does anyone know of a published, all-electron basis set for actinide =20= > elements, especially uranium and plutonium? The EMSL library only =20 > seems to have Effective Core Potential (ECP) basis sets. > > Thanks. > > -- > Stephen L. Garrison, Ph.D. > Senior Engineer > Engineering Modeling and Simulation > Savannah River National Laboratory > Savannah River Site > 773-42A, Room 181 > Aiken, SC 29808 > 803-725-2404 > Stephen.Garrison++SRNL.doe.gov -- Christopher J. Cramer University of Minnesota Department of Chemistry 207 Pleasant St. SE Minneapolis, MN 55455-0431 -------------------------- Phone: (612) 624-0859 || FAX: (612) 626-2006 Mobile: (952) 297-2575 cramer.{=}.umn.edu http://pollux.chem.umn.edu/~cramer (website includes information about the textbook "Essentials of Computational Chemistry: Theories and Models, 2nd Edition") --Apple-Mail-6--1071614372 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable The ANO-RCC basis set of Roos = and co-workers is designed for all-electron calculations including = relativistic effects via the Douglas-Kroll-Hess modified Hamiltonian. It = is in the MOLCAS basis set library. Some references include B. O. = Roos, R. Lindh, P.-A=CB=9A . Malmqvist, V. Veryazov and P. O. = Widmark, J. Phys. Chem. A, 2005, 109, 6575 and B. O. Roos, R. = Lindh, P.-A=CB=9A . Malmqvist, V. Veryazov and P. O. Widmark, Chem. = Phys. Lett., 2005, 409, = 295.

Chris

On Apr 8, 2009, at = 3:37 PM, Stephen.Garrison+/-srnl.doe.gov wrote:

Does anyone know of a published, = all-electron basis set for actinide elements, especially uranium and = plutonium? The EMSL library only seems to have Effective Core Potential = (ECP) basis sets.

Thanks.

--
Stephen L. Garrison, Ph.D.
Senior = Engineer
Engineering Modeling and Simulation
Savannah River = National Laboratory
Savannah River Site
773-42A, Room 181
= Aiken, SC 29808
803-725-2404
Stephen.Garrison++SRNL.doe.gov
=

Christopher J. Cramer

University of = Minnesota

207 Pleasant St. SE

Minneapolis, MN = 55455-0431

Phone: (612) 624-0859 || = FAX: (612) = 626-2006

cramer.{=}.umn.edu

http://pollux.chem.umn.edu/~cr= amer

of Computational = Chemistry: Theories and Models, = 2nd Edition")

= --Apple-Mail-6--1071614372--