From chemistry-request@server.ccl.net Wed Aug 25 00:30:55 1999 Received: from carbon.chem.ucla.edu (carbon.chem.ucla.edu [128.97.35.55]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id AAA27533 for ; Wed, 25 Aug 1999 00:30:54 -0400 Received: from red5 (pc-ll.chem.ucla.edu [128.97.35.245]) by carbon.chem.ucla.edu (8.9.1a/8.9.1) with ESMTP id VAA17620 for ; Tue, 24 Aug 1999 21:25:08 -0700 (PDT) Message-Id: <4.2.0.58.19990824212347.0164b9e0@mbi.ucla.edu> X-Sender: lavelle@mbi.ucla.edu X-Mailer: QUALCOMM Windows Eudora Pro Version 4.2.0.58 Date: Tue, 24 Aug 1999 21:29:56 -0700 To: CCL From: Laurence Lavelle Subject: More on SCF=Restart in G98 Mime-Version: 1.0 Content-Type: multipart/mixed; boundary="=====================_1735589203==_" --=====================_1735589203==_ Content-Type: text/plain; charset="us-ascii"; format=flowed Thanks for the many useful suggestions. Doug Fox at Gaussian informed me that removing Guess=Read enables SCF=Restart. However I am surprised that the restarted job appears to ignore the previous SCF cycle which took a long time (see below, attached output files for more details.). There must be more Restart options that I'm missing. Last cycle from previous run: Cycle 64 Pass 1 IDiag 1: RMSU= 5.61D-08 CP: 1.00D+00 9.14D-01 1.21D+00 1.56D+00 E=-0.754353283656967D+04 Delta-E= -0.000000000193 DIIS: error= 2.58D-06 at cycle 5. Coeff:-0.383D-01 0.215D+00 0.630D+00-0.566D+00-0.124D+01 RMSDP=1.10D-07 MaxDP=1.87D-05 First 3 cycles from restarted run: Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E=-0.693360405287959D+04 DIIS: error= 1.90D+00 at cycle 1. T= 3000. Gap= 0.009 NK=0 IS= 1 IE= 721 NO(<0.9)= 3 NV(>0.1)= 3 127.10e < EF 0.90e >EF Err=4.4D-11 T= 3000. Gap= 0.006 NK=0 IS= 1 IE= 721 NO(<0.9)= 4 NV(>0.1)= 4 124.77e < EF 1.23e >EF Err=8.3D-11 RMSDP=5.07D+02 MaxDP=2.56D+05 Cycle 2 Pass 1 IDiag 1: RMSU= 5.03D+02 CP: 3.00D+00 E=-0.747871691016689D+04 Delta-E= -545.112857287306 DIIS: error= 3.17D+00 at cycle 2. Coeff:-0.567D+00-0.433D+00 T= 2700. Gap= 0.001 NK=0 IS= 1 IE= 721 NO(<0.9)= 7 NV(>0.1)= 3 126.29e < EF 1.71e >EF Err=1.1D-11 T= 2700. Gap= 0.002 NK=0 IS= 1 IE= 721 NO(<0.9)= 6 NV(>0.1)= 5 123.81e < EF 2.19e >EF Err=5.8D-11 RMSDP=1.34D+01 MaxDP=7.80D+03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.33D+01 CP: 3.00D+00 9.99D-01 E=-0.745609577397596D+04 Delta-E= 22.621136190932 DIIS: error= 3.18D+00 at cycle 3. Coeff:-0.439D+00-0.328D+00-0.233D+00 T= 2400. Gap= 0.120 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF Err=3.1D-11 T= 2400. Gap= 0.011 NK=0 IS= 1 IE= 721 NO(<0.9)= 1 NV(>0.1)= 1 125.60e < EF 0.40e >EF Err=6.4D-11 --=====================_1735589203==_ Content-Type: text/plain; charset="us-ascii" Content-Disposition: attachment; filename="lavelle2c.out" Entering Link 1 = C:\WINNT\Profiles\lavelle\G98W\l1.exe PID= 70. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 98, Revision A.7, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998. ********************************************* Gaussian 98: x86-Win32-G98RevA.7 11-Apr-1999 21-Jul-1999 ********************************************* % Mem=450MB % Chk=C:\WINNT\Profiles\lavelle\HC51\WernerClathrates\lavelle2c ---------------------------------------------------------------------- #P UB3LYP/6-31+G(d,p) SCF=(Tight,Save) MaxDisk= 2000MB Pop=(Regular,NO AB) TrackIO Guess=Read Geom=Check ---------------------------------------------------------------------- 1/1=2048,29=2,38=1/1; 2/1=2048/2; 3/1=2048,5=1,6=6,7=111,11=2,25=1,30=1/1,2,3; 4/1=2048,5=1,7=2/1; 5/1=2048,5=2,32=2,36=1,42=-5/2; 6/1=2048,28=1,31=2/1; 99/1=2048,5=1,9=1/99; Leave Link 1 at Wed Jul 21 17:04:51 1999, MaxMem= 58982400 cpu: 2.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l101.exe) -------------------------- lavelle UB3LYP/6-31+G(d,p) -------------------------- Z-Matrix taken from the checkpoint file: C:\WINNT\Profiles\lavelle\HC51\WernerClathrates\lavelle2c.chk Charge = 0 Multiplicity = 3 Ni,0,0.003754,-0.008575,-0.000259 N,0,0.782043,1.655502,1.152847 N,0,-0.77449,-1.672684,-1.153366 N,0,1.014847,0.644592,-1.665771 N,0,1.644165,-1.295746,0.551895 C,0,1.431839,-2.45517,1.187134 C,0,2.918365,-0.995773,0.27507 C,0,2.462402,-3.319885,1.516373 C,0,3.747147,-2.9823,1.224686 C,0,3.988312,-1.794876,0.571838 C,0,1.181,0.840225,-2.788803 S,0,1.414566,1.144379,-4.367905 N,0,-1.007324,-0.661774,1.665253 C,0,-1.173492,-0.857391,2.7883 S,0,-1.407028,-1.16156,4.367386 C,0,-1.935669,-2.257889,-0.846664 C,0,-0.108032,-2.145828,-2.212631 C,0,-0.608673,-3.181213,-2.964462 C,0,1.943207,2.240707,0.846161 C,0,-2.472946,-3.297577,-1.57608 C,0,-1.800873,-3.784683,-2.648895 N,0,-1.647659,1.271744,-0.535172 C,0,0.1046,2.143219,2.198502 C,0,2.469772,3.294769,1.562622 C,0,1.790482,3.800415,2.621704 C,0,0.598679,3.193451,2.933868 C,0,-1.446365,2.434586,-1.167831 C,0,-2.919815,0.953323,-0.269897 C,0,-2.486298,3.284607,-1.505737 C,0,-3.770554,2.933533,-1.228256 C,0,-3.994797,1.741074,-0.578583 H,0,0.515976,-2.759567,1.448837 H,0,2.99559,-0.190857,-0.313232 H,0,2.226166,-4.185074,1.958633 H,0,4.64537,-3.400757,1.359039 H,0,4.962357,-1.568878,0.560669 H,0,-2.383453,-1.865906,-0.04303 H,0,0.770081,-1.715088,-2.420807 H,0,-0.029343,-3.426575,-3.74173 H,0,2.391357,1.848206,0.043015 H,0,-3.356918,-3.69989,-1.338028 H,0,-2.238739,-4.449539,-3.254074 H,0,-0.76532,1.700989,2.416824 H,0,3.346069,3.708054,1.315048 H,0,2.223145,4.471268,3.223953 H,0,0.003326,3.459518,3.691971 H,0,-0.534225,2.744461,-1.436081 H,0,-2.990677,0.147156,0.31752 H,0,-2.260666,4.145996,-1.960831 H,0,-4.675247,3.329742,-1.384827 H,0,-4.966095,1.503494,-0.568024 Recover connectivity data from disk. Leave Link 101 at Wed Jul 21 17:04:52 1999, MaxMem= 58982400 cpu: 1.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l202.exe) Stoichiometry C22H20N6NiS2(3) Framework group C1[X(C22H20N6NiS2)] Deg. of freedom 147 Full point group C1 NOp 1 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 28 0 0.002474 0.002601 0.003765 2 7 0 2.002107 -0.362093 0.760735 3 7 0 -1.997170 0.367344 -0.753181 4 7 0 -0.805224 -0.543171 1.812804 5 7 0 0.043916 2.077430 0.591982 6 6 0 -0.118340 3.056087 -0.307339 7 6 0 0.219330 2.461651 1.861551 8 6 0 -0.137593 4.394443 0.048500 9 6 0 0.048432 4.751114 1.347652 10 6 0 0.217136 3.761189 2.288892 11 6 0 -1.580026 -1.017398 2.521232 12 16 0 -2.653448 -1.705769 3.528474 13 7 0 0.810156 0.548405 -1.805275 14 6 0 1.584976 1.022618 -2.513716 15 16 0 2.658383 1.711011 -3.520932 16 6 0 -2.284821 0.268508 -2.054087 17 6 0 -2.996839 0.691064 0.075034 18 6 0 -4.271985 0.895922 -0.393953 19 6 0 2.289768 -0.263259 2.061622 20 6 0 -3.550869 0.464552 -2.564338 21 6 0 -4.568227 0.796646 -1.730922 22 7 0 -0.030757 -2.066809 -0.603648 23 6 0 2.996721 -0.707840 -0.064730 24 6 0 3.551234 -0.480784 2.574476 25 6 0 4.566322 -0.835787 1.748439 26 6 0 4.265458 -0.933534 0.411961 27 6 0 0.133449 -3.053177 0.286911 28 6 0 -0.225366 -2.440575 -1.873518 29 6 0 0.135816 -4.389136 -0.078308 30 6 0 -0.069115 -4.740887 -1.375935 31 6 0 -0.240059 -3.738994 -2.304001 32 1 0 -0.242394 2.869216 -1.281835 33 1 0 0.199229 1.687756 2.494508 34 1 0 -0.298862 5.069434 -0.671453 35 1 0 0.092498 5.612103 1.854326 36 1 0 0.512430 4.132680 3.169096 37 1 0 -1.497510 0.030708 -2.622930 38 1 0 -2.766500 0.783476 1.043724 39 1 0 -4.932683 1.108421 0.325973 40 1 0 1.502636 -0.024688 2.630345 41 1 0 -3.742304 0.359057 -3.540122 42 1 0 -5.508065 0.817313 -2.071919 43 1 0 2.769806 -0.783366 -1.035708 44 1 0 3.739563 -0.391268 3.552491 45 1 0 5.506126 -0.864895 2.088829 46 1 0 4.919037 -1.177495 -0.304471 47 1 0 0.254514 -2.874897 1.263404 48 1 0 -0.205502 -1.662539 -2.501412 49 1 0 0.282594 -5.072048 0.637303 50 1 0 -0.144722 -5.597362 -1.886523 51 1 0 -0.541733 -4.100609 -3.186159 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1255334 0.1219786 0.1080436 Isotopes: Ni-58,N-14,N-14,N-14,N-14,C-12,C-12,C-12,C-12,C-12,C-12,S-32,N-14,C-12 ,S-32,C-12,C-12,C-12,C-12,C-12,C-12,N-14,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12 ,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H- 1,H-1 Leave Link 202 at Wed Jul 21 17:04:54 1999, MaxMem= 58982400 cpu: 2.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l301.exe) Standard basis: 6-31+G(d,p) (6D, 7F) There are 727 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 727 basis functions 1265 primitive gaussians 128 alpha electrons 126 beta electrons nuclear repulsion energy 4060.0939157732 Hartrees. Leave Link 301 at Wed Jul 21 17:04:55 1999, MaxMem= 58982400 cpu: 1.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l302.exe) One-electron integrals computed using PRISM. NBasis= 727 RedAO= T NBF= 727 NBsUse= 721 1.00D-04 NBFU= 721 Leave Link 302 at Wed Jul 21 17:05:50 1999, MaxMem= 58982400 cpu: 55.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 21 17:05:58 1999, MaxMem= 58982400 cpu: 7.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l401.exe) Initial guess read from the checkpoint file: C:\WINNT\Profiles\lavelle\HC51\WernerClathrates\lavelle2c.chk Guess basis functions will be translated to current atomic coordinates. of initial guess= 2.0046 Leave Link 401 at Wed Jul 21 17:12:34 1999, MaxMem= 58982400 cpu: 395.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l502.exe) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000 ScaDFX= 0.8000 0.7200 1.0000 0.8100 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Virtual orbitals will be shifted by 0.200 hartree. Integral symmetry usage will be decided dynamically. IEnd= 1742727 IEndB= 1742727 NGot= 58982400 MDV= 57777528 LenX= 57777528 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E=-0.754346206845191D+04 DIIS: error= 1.91D-01 at cycle 1. T= 2608. Gap= 0.136 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF Err=8.5D-11 T= 2608. Gap= 0.104 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF Err=5.9D-11 RMSDP=7.97D-02 MaxDP=1.45D+01 Cycle 2 Pass 1 IDiag 1: RMSU= 7.90D-02 CP: 9.91D-01 E=-0.754352574350443D+04 Delta-E= -0.063675052518 DIIS: error= 2.03D-02 at cycle 2. Coeff:-0.153D-01-0.985D+00 T= 2395. Gap= 0.340 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF Err=8.9D-12 T= 2395. Gap= 0.284 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF Err=5.7D-11 RMSDP=6.79D-03 MaxDP=1.19D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 3.44D-03 CP: 9.91D-01 1.07D+00 E=-0.754352732291917D+04 Delta-E= -0.001579414741 DIIS: error= 3.45D-02 at cycle 3. Coeff: 0.103D-02-0.619D+00-0.382D+00 T= 2100. Gap= 0.339 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF Err=3.7D-11 T= 2100. Gap= 0.302 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF Err=2.0D-11 RMSDP=1.90D-03 MaxDP=3.77D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 9.80D-04 CP: 9.91D-01 1.06D+00 6.74D-01 E=-0.754353272725149D+04 Delta-E= -0.005404332323 DIIS: error= 1.45D-02 at cycle 4. Coeff: 0.812D-03-0.341D+00-0.119D+00-0.541D+00 T= 1340. Gap= 0.338 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF Err=0.0D+00 T= 1340. Gap= 0.303 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF Err=7.3D-12 RMSDP=5.04D-04 MaxDP=9.79D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.64D-04 CP: 9.90D-01 1.05D+00 5.93D-01 1.09D+00 E=-0.754353524894567D+04 Delta-E= -0.002521694183 DIIS: error= 1.53D-02 at cycle 5. Coeff: 0.697D-03-0.298D+00-0.108D+00-0.412D+00-0.183D+00 T= 1294. Gap= 0.338 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF Err=0.0D+00 T= 1294. Gap= 0.305 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF Err=2.7D-12 RMSDP=1.40D-04 MaxDP=1.42D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 7.44D-05 CP: 9.90D-01 1.05D+00 5.84D-01 1.12D+00 1.40D+00 E=-0.754353692825624D+04 Delta-E= -0.001679310569 DIIS: error= 1.60D-02 at cycle 6. Coeff: 0.136D-02-0.352D+00-0.711D-01 0.188D+00-0.633D+01 0.556D+01 T= 1091. Gap= 0.340 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF Err=5.8D-12 T= 1091. Gap= 0.306 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=5.45D-04 MaxDP=7.65D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 3.35D-04 CP: 9.90D-01 1.05D+00 5.06D-01 1.05D+00 9.97D-01 CP: -7.68D-01 E=-0.754353369643371D+04 Delta-E= 0.003231822534 DIIS: error= 1.65D-02 at cycle 7. Coeff: 0.167D-02-0.247D+00-0.584D-01 0.118D+01-0.121D+02 0.113D+02 Coeff:-0.108D+01 T= 1091. Gap= 0.340 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF Err=5.7D-12 T= 1091. Gap= 0.313 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=6.05D-04 MaxDP=6.15D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.62D-04 CP: 9.91D-01 1.05D+00 4.40D-01 9.27D-01 3.87D-02 CP: -3.00D+00 1.98D+00 E=-0.754352858268139D+04 Delta-E= 0.005113752313 DIIS: error= 1.54D-02 at cycle 8. Coeff: 0.159D-02-0.204D+00-0.651D-01 0.128D+01-0.123D+02 0.113D+02 Coeff:-0.239D+00-0.797D+00 T= 900. Gap= 0.340 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF Err=0.0D+00 T= 900. Gap= 0.319 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=4.04D-04 MaxDP=4.75D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 1.62D-04 CP: 9.91D-01 1.05D+00 4.30D-01 7.85D-01 -8.56D-01 CP: -3.00D+00 2.43D+00 2.12D+00 E=-0.754352492411649D+04 Delta-E= 0.003658564904 DIIS: error= 1.31D-02 at cycle 9. Coeff: 0.778D-03-0.212D+00-0.278D-01 0.604D-01-0.402D+01 0.280D+01 Coeff: 0.101D+01 0.183D+01-0.244D+01 T= 600. Gap= 0.340 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF Err=0.0D+00 T= 600. Gap= 0.305 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=7.66D-04 MaxDP=1.54D-01 Cycle 10 Pass 1 IDiag 1: RMSU= 2.50D-04 CP: 9.91D-01 1.06D+00 5.34D-01 6.52D-01 -1.45D+00 CP: -3.00D+00 1.87D+00 1.98D+00 1.76D+00 E=-0.754352411422791D+04 Delta-E= 0.000809888577 DIIS: error= 1.11D-02 at cycle 10. Coeff:-0.137D-03 0.417D-02 0.836D-01-0.316D+00 0.129D+01-0.226D+01 Coeff: 0.114D+01 0.244D+01-0.189D+01-0.150D+01 T= 300. Gap= 0.339 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF Err=0.0D+00 T= 300. Gap= 0.296 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 126.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=5.58D-04 MaxDP=1.01D-01 Cycle 11 Pass 1 IDiag 1: RMSU= 1.29D-04 CP: 9.91D-01 1.06D+00 6.14D-01 6.30D-01 -1.84D+00 CP: -3.00D+00 1.41D+00 2.17D+00 2.39D+00 1.53D+00 E=-0.754352377524318D+04 Delta-E= 0.000338984734 DIIS: error= 9.71D-03 at cycle 11. Coeff:-0.292D-03 0.204D-01 0.899D-01-0.344D+00 0.205D+01-0.279D+01 Coeff: 0.110D+01 0.215D+01-0.175D+01-0.853D+00-0.667D+00 RMSDP=1.85D-04 MaxDP=1.70D-02 Cycle 12 Pass 1 IDiag 1: RMSU= 8.65D-05 CP: 9.91D-01 1.06D+00 6.27D-01 6.19D-01 -2.04D+00 CP: -3.00D+00 1.37D+00 2.58D+00 2.90D+00 1.81D+00 CP: 1.33D+00 E=-0.754352354036373D+04 Delta-E= 0.000234879451 DIIS: error= 8.48D-03 at cycle 12. Coeff:-0.411D-03-0.665D-01 0.655D-01-0.541D+00 0.333D+01-0.393D+01 Coeff: 0.868D+00 0.203D+01-0.220D+01 0.915D+00 0.148D+01-0.295D+01 RMSDP=2.82D-04 MaxDP=2.54D-02 Cycle 13 Pass 1 IDiag 1: RMSU= 1.34D-04 CP: 9.91D-01 1.06D+00 6.29D-01 6.44D-01 -1.86D+00 CP: -3.00D+00 1.08D+00 2.64D+00 3.00D+00 2.29D+00 CP: 2.16D+00 2.59D+00 E=-0.754352447511133D+04 Delta-E= -0.000934747601 DIIS: error= 7.09D-03 at cycle 13. Coeff:-0.465D-03-0.667D-01-0.165D-01-0.399D+00 0.359D+01-0.447D+01 Coeff: 0.103D+01 0.169D+01-0.258D+01 0.152D+01 0.295D+01-0.296D+01 Coeff:-0.129D+01 RMSDP=3.63D-04 MaxDP=3.46D-02 Cycle 14 Pass 1 IDiag 1: RMSU= 1.53D-04 CP: 9.91D-01 1.06D+00 6.57D-01 6.72D-01 -1.63D+00 CP: -3.00D+00 6.69D-01 2.63D+00 3.00D+00 2.81D+00 CP: 3.00D+00 3.00D+00 1.84D+00 E=-0.754352616527022D+04 Delta-E= -0.001690158892 DIIS: error= 5.68D-03 at cycle 14. Coeff:-0.406D-03-0.549D-01-0.242D-01-0.507D+00 0.375D+01-0.439D+01 Coeff: 0.116D+01 0.137D+01-0.237D+01 0.977D+00 0.243D+01-0.189D+01 Coeff:-0.656D+00-0.789D+00 RMSDP=2.27D-04 MaxDP=1.87D-02 Cycle 15 Pass 1 IDiag 1: RMSU= 1.09D-04 CP: 9.91D-01 1.06D+00 6.71D-01 6.79D-01 -1.60D+00 CP: -3.00D+00 5.56D-01 2.84D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.10D+00 1.94D+00 E=-0.754352730380947D+04 Delta-E= -0.001138539251 DIIS: error= 4.71D-03 at cycle 15. Coeff:-0.358D-03 0.207D-01 0.635D-01-0.678D+00 0.353D+01-0.360D+01 Coeff: 0.862D+00 0.897D+00-0.125D+01-0.454D+00 0.661D+00 0.263D+00 Coeff: 0.386D+00 0.468D+00-0.217D+01 RMSDP=3.65D-04 MaxDP=2.97D-02 Cycle 16 Pass 1 IDiag 1: RMSU= 1.70D-04 CP: 9.90D-01 1.06D+00 7.00D-01 7.64D-01 -1.35D+00 CP: -3.00D+00 2.19D-01 2.81D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.83D+00 3.00D+00 2.56D+00 E=-0.754352895978320D+04 Delta-E= -0.001655973729 DIIS: error= 3.57D-03 at cycle 16. Coeff:-0.205D-03 0.384D-01 0.727D-01-0.123D+00 0.111D+01-0.847D+00 Coeff:-0.260D+00 0.378D+00 0.510D+00-0.893D+00-0.103D+01 0.189D+00 Coeff: 0.919D+00 0.265D+01-0.186D+01-0.186D+01 RMSDP=5.30D-04 MaxDP=6.58D-02 Cycle 17 Pass 1 IDiag 1: RMSU= 2.86D-04 CP: 9.90D-01 1.07D+00 7.54D-01 7.61D-01 -1.21D+00 CP: -3.00D+00 -3.50D-01 2.48D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.15D+00 E=-0.754353056377901D+04 Delta-E= -0.001603995806 DIIS: error= 2.61D-03 at cycle 17. Coeff:-0.110D-03 0.802D-02 0.500D-01-0.338D-01 0.530D+00-0.168D+00 Coeff:-0.464D+00 0.166D+00 0.716D+00-0.605D+00-0.834D+00-0.360D+00 Coeff: 0.855D+00 0.248D+01-0.152D+01-0.119D+01-0.634D+00 RMSDP=2.65D-04 MaxDP=3.33D-02 Cycle 18 Pass 1 IDiag 1: RMSU= 7.40D-05 CP: 9.89D-01 1.07D+00 7.78D-01 7.53D-01 -1.13D+00 CP: -2.53D+00 -5.49D-01 2.48D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.57D+00 1.61D+00 E=-0.754353134356691D+04 Delta-E= -0.000779787899 DIIS: error= 2.09D-03 at cycle 18. Coeff: 0.288D-04-0.463D-01-0.249D-02-0.708D-01 0.297D+00-0.178D+00 Coeff:-0.245D+00 0.172D+00 0.204D+00 0.168D+00 0.541D+00-0.113D+01 Coeff: 0.597D-01 0.229D+00-0.509D+00 0.129D+01 0.871D+00-0.265D+01 RMSDP=5.66D-04 MaxDP=9.80D-02 Cycle 19 Pass 1 IDiag 1: RMSU= 1.23D-04 CP: 9.89D-01 1.07D+00 8.51D-01 7.31D-01 -1.14D+00 CP: -2.84D-01 -1.17D+00 2.55D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.24D+00 1.78D+00 E=-0.754353204220702D+04 Delta-E= -0.000698640119 DIIS: error= 1.64D-03 at cycle 19. Coeff: 0.235D-04 0.319D-02 0.654D-02-0.747D-01 0.436D-01-0.306D+00 Coeff: 0.377D+00 0.560D-01-0.620D+00 0.348D+00 0.968D+00-0.337D+00 Coeff:-0.342D+00-0.111D+01-0.604D-01 0.153D+01 0.167D+01-0.189D+01 Coeff:-0.126D+01 RMSDP=2.66D-04 MaxDP=3.68D-02 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E=-0.754353242151455D+04 Delta-E= -0.000379307526 DIIS: error= 1.13D-03 at cycle 1. RMSDP=3.56D-04 MaxDP=7.02D-02 Cycle 21 Pass 1 IDiag 1: RMSU= 2.52D-04 CP: 9.97D-01 E=-0.754353250619872D+04 Delta-E= -0.000084684170 DIIS: error= 1.21D-03 at cycle 2. Coeff:-0.442D+00-0.558D+00 RMSDP=9.86D-05 MaxDP=1.76D-02 Cycle 22 Pass 1 IDiag 1: RMSU= 6.95D-05 CP: 9.98D-01 8.78D-01 E=-0.754353256049491D+04 Delta-E= -0.000054296191 DIIS: error= 1.27D-03 at cycle 3. Coeff:-0.169D-01-0.273D+00-0.710D+00 RMSDP=4.39D-05 MaxDP=5.60D-03 Cycle 23 Pass 1 IDiag 1: RMSU= 3.99D-05 CP: 9.98D-01 9.20D-01 1.08D+00 E=-0.754353260749622D+04 Delta-E= -0.000047001310 DIIS: error= 1.27D-03 at cycle 4. Coeff:-0.107D-01-0.334D-01-0.680D-02-0.949D+00 RMSDP=3.42D-05 MaxDP=2.93D-03 Cycle 24 Pass 1 IDiag 1: RMSU= 1.91D-05 CP: 9.98D-01 9.20D-01 1.26D+00 1.63D+00 E=-0.754353265330560D+04 Delta-E= -0.000045809379 DIIS: error= 1.24D-03 at cycle 5. Coeff:-0.844D-01 0.212D+00 0.556D+00-0.395D+00-0.129D+01 RMSDP=4.83D-05 MaxDP=4.56D-03 Cycle 25 Pass 1 IDiag 1: RMSU= 1.48D-05 CP: 9.98D-01 8.90D-01 1.44D+00 2.60D+00 1.93D+00 E=-0.754353271867166D+04 Delta-E= -0.000065366063 DIIS: error= 1.31D-03 at cycle 6. Coeff:-0.679D-01 0.187D+00 0.394D+00-0.176D+00-0.842D+00-0.494D+00 RMSDP=3.49D-05 MaxDP=3.55D-03 Cycle 26 Pass 1 IDiag 1: RMSU= 1.33D-05 CP: 9.98D-01 8.58D-01 1.65D+00 3.00D+00 2.56D+00 CP: 1.40D+00 E=-0.754353276775248D+04 Delta-E= -0.000049080819 DIIS: error= 1.52D-03 at cycle 7. Coeff:-0.634D-01 0.376D+00 0.859D+00-0.328D+00-0.168D+01-0.213D+01 Coeff: 0.197D+01 RMSDP=2.82D-05 MaxDP=6.39D-03 Cycle 27 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 9.98D-01 9.23D-01 1.70D+00 3.00D+00 2.44D+00 CP: 1.09D+00 1.29D+00 E=-0.754353276221190D+04 Delta-E= 0.000005540586 DIIS: error= 1.63D-03 at cycle 8. Coeff:-0.104D+00 0.471D+00 0.904D+00-0.104D+00-0.183D+01-0.310D+01 Coeff: 0.338D+01-0.619D+00 RMSDP=9.49D-06 MaxDP=9.77D-04 Cycle 28 Pass 1 IDiag 1: RMSU= 5.43D-06 CP: 9.98D-01 9.33D-01 1.73D+00 3.00D+00 2.34D+00 CP: 7.20D-01 1.10D+00 1.22D+00 E=-0.754353275282178D+04 Delta-E= 0.000009390115 DIIS: error= 1.62D-03 at cycle 9. Coeff:-0.103D+00 0.416D+00 0.727D+00 0.284D-01-0.143D+01-0.315D+01 Coeff: 0.302D+01 0.125D+01-0.176D+01 RMSDP=1.52D-05 MaxDP=2.81D-03 Cycle 29 Pass 1 IDiag 1: RMSU= 7.64D-06 CP: 9.98D-01 9.06D-01 1.77D+00 3.00D+00 2.23D+00 CP: 5.03D-01 9.09D-01 1.20D+00 1.31D+00 E=-0.754353274685709D+04 Delta-E= 0.000005964686 DIIS: error= 1.57D-03 at cycle 10. Coeff: 0.236D-01 0.420D-01 0.150D+00-0.327D-01 0.890D-01-0.178D+01 Coeff:-0.355D+00 0.679D+01-0.312D+01-0.280D+01 RMSDP=3.55D-05 MaxDP=7.76D-03 Cycle 30 Pass 1 IDiag 1: RMSU= 9.90D-06 CP: 9.98D-01 8.32D-01 1.83D+00 3.00D+00 2.39D+00 CP: 3.74D-01 5.86D-01 7.05D-01 3.00D+00 2.95D+00 E=-0.754353274818565D+04 Delta-E= -0.000001328555 DIIS: error= 1.51D-03 at cycle 11. Coeff: 0.247D+00-0.203D+00 0.237D+00-0.721D+00 0.192D+00-0.121D+00 Coeff:-0.149D+01 0.332D+01 0.267D+01-0.245D+01-0.268D+01 RMSDP=4.31D-05 MaxDP=7.97D-03 Cycle 31 Pass 1 IDiag 1: RMSU= 2.91D-05 CP: 9.98D-01 7.84D-01 1.84D+00 3.00D+00 2.72D+00 CP: 2.13D-01 -1.75D-01 -3.10D-01 3.00D+00 3.00D+00 CP: 2.42D+00 E=-0.754353275692250D+04 Delta-E= -0.000008736848 DIIS: error= 1.39D-03 at cycle 12. Coeff: 0.360D+00-0.128D+00 0.435D+00-0.119D+01-0.633D+00 0.102D+01 Coeff:-0.592D+00-0.302D+01 0.766D+01-0.660D+00-0.302D+01-0.125D+01 RMSDP=4.21D-05 MaxDP=5.16D-03 Cycle 32 Pass 1 IDiag 1: RMSU= 2.08D-05 CP: 9.98D-01 7.47D-01 1.86D+00 3.00D+00 3.00D+00 CP: 1.99D-01 -7.98D-01 -9.04D-01 3.00D+00 3.00D+00 CP: 3.00D+00 1.96D+00 E=-0.754353277074291D+04 Delta-E= -0.000013820411 DIIS: error= 1.23D-03 at cycle 13. Coeff: 0.263D+00 0.337D+00 0.364D+00-0.103D+01-0.149D+01 0.988D+00 Coeff: 0.676D+00-0.424D+01 0.439D+01 0.752D+00 0.449D+00 0.210D-01 Coeff:-0.248D+01 RMSDP=6.14D-05 MaxDP=8.85D-03 Cycle 33 Pass 1 IDiag 1: RMSU= 2.08D-05 CP: 9.99D-01 6.78D-01 1.98D+00 3.00D+00 3.00D+00 CP: 4.53D-01 -1.56D+00 -1.87D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.46D+00 E=-0.754353279270555D+04 Delta-E= -0.000021962639 DIIS: error= 1.03D-03 at cycle 14. Coeff: 0.196D+00 0.519D+00-0.402D-01-0.565D+00-0.105D+01-0.758D-01 Coeff: 0.452D+00 0.135D+01-0.334D+01 0.429D+00 0.315D+01 0.148D+01 Coeff:-0.206D+01-0.145D+01 RMSDP=6.22D-05 MaxDP=8.59D-03 Cycle 34 Pass 1 IDiag 1: RMSU= 3.96D-05 CP: 9.99D-01 6.03D-01 2.15D+00 3.00D+00 3.00D+00 CP: 2.23D-01 -2.10D+00 -2.99D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.64D+00 E=-0.754353281082139D+04 Delta-E= -0.000018115839 DIIS: error= 8.14D-04 at cycle 15. Coeff: 0.174D+00 0.279D+00 0.680D-01-0.408D+00-0.685D+00-0.187D+00 Coeff:-0.217D-01 0.315D+01-0.433D+01 0.113D+00 0.188D+01 0.111D+01 Coeff:-0.231D+00-0.471D+00-0.144D+01 RMSDP=3.67D-05 MaxDP=3.91D-03 Cycle 35 Pass 1 IDiag 1: RMSU= 1.85D-05 CP: 9.99D-01 6.32D-01 2.24D+00 3.00D+00 3.00D+00 CP: 6.06D-02 -2.80D+00 -3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.28D+00 1.63D+00 E=-0.754353282247982D+04 Delta-E= -0.000011658428 DIIS: error= 6.19D-04 at cycle 16. Coeff: 0.106D+00 0.402D-01 0.365D+00-0.341D+00-0.652D+00 0.179D+00 Coeff: 0.281D+00 0.287D+00-0.211D+00 0.387D-01-0.543D+00 0.153D-01 Coeff: 0.851D+00 0.671D+00-0.545D+00-0.154D+01 RMSDP=3.55D-05 MaxDP=3.63D-03 Cycle 36 Pass 1 IDiag 1: RMSU= 1.25D-05 CP: 9.99D-01 6.55D-01 2.33D+00 3.00D+00 3.00D+00 CP: 7.10D-02 -3.00D+00 -3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.95D+00 2.30D+00 CP: 1.45D+00 E=-0.754353283014896D+04 Delta-E= -0.000007669141 DIIS: error= 4.65D-04 at cycle 17. Coeff: 0.540D-01 0.893D-01 0.301D+00-0.265D+00-0.445D+00-0.432D+00 Coeff: 0.130D+01-0.311D+01 0.436D+01-0.370D+00-0.172D+01-0.667D+00 Coeff: 0.223D+00 0.758D+00 0.126D+01-0.210D+00-0.213D+01 RMSDP=2.56D-05 MaxDP=2.46D-03 Cycle 37 Pass 1 IDiag 1: RMSU= 9.96D-06 CP: 9.99D-01 6.90D-01 2.43D+00 3.00D+00 3.00D+00 CP: 6.02D-02 -3.00D+00 -3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.76D+00 CP: 1.73D+00 1.37D+00 E=-0.754353283341653D+04 Delta-E= -0.000003267573 DIIS: error= 3.34D-04 at cycle 18. Coeff: 0.302D-01 0.132D+00 0.160D+00-0.167D+00-0.384D+00-0.328D+00 Coeff: 0.904D+00-0.229D+01 0.344D+01-0.394D+00-0.107D+01-0.480D+00 Coeff:-0.264D+00 0.327D+00 0.119D+01 0.325D+00-0.927D+00-0.121D+01 RMSDP=1.57D-05 MaxDP=1.43D-03 Cycle 38 Pass 1 IDiag 1: RMSU= 5.04D-06 CP: 9.99D-01 6.98D-01 2.53D+00 3.00D+00 3.00D+00 CP: -1.47D-01 -3.00D+00 -3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.99D+00 1.56D+00 1.48D+00 E=-0.754353283471216D+04 Delta-E= -0.000001295635 DIIS: error= 2.38D-04 at cycle 19. Coeff: 0.305D-03 0.102D+00 0.406D-01-0.246D-01-0.248D+00-0.333D-01 Coeff:-0.258D-01 0.344D+00-0.990D-01-0.148D+00 0.368D+00 0.104D+00 Coeff:-0.522D+00-0.288D+00 0.150D+00 0.426D+00 0.766D+00-0.148D+00 Coeff:-0.176D+01 RMSDP=1.28D-05 MaxDP=1.83D-03 Cycle 39 Pass 1 IDiag 1: RMSU= 9.41D-06 CP: 9.99D-01 6.94D-01 2.60D+00 3.00D+00 3.00D+00 CP: -2.60D-01 -3.00D+00 -3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.21D+00 1.65D+00 1.74D+00 1.47D+00 E=-0.754353283539699D+04 Delta-E= -0.000000684828 DIIS: error= 1.71D-04 at cycle 20. Coeff:-0.125D-02 0.102D-01 0.611D-01-0.318D-02-0.557D-01-0.101D+00 Coeff:-0.171D+00 0.132D+01-0.161D+01 0.365D-01 0.608D+00 0.268D+00 Coeff:-0.133D+00-0.283D+00-0.431D+00 0.117D+00 0.686D+00 0.924D+00 Coeff:-0.763D+00-0.147D+01 RMSDP=9.78D-06 MaxDP=9.07D-04 Cycle 40 Pass 1 IDiag 1: Restarting incremental Fock formation. E=-0.754353283580426D+04 Delta-E= -0.000000407270 DIIS: error= 1.23D-04 at cycle 1. RMSDP=8.59D-06 MaxDP=1.40D-03 Cycle 41 Pass 1 IDiag 1: RMSU= 6.29D-06 CP: 1.00D+00 E=-0.754353283613999D+04 Delta-E= -0.000000335725 DIIS: error= 1.03D-04 at cycle 2. Coeff:-0.395D+00-0.605D+00 RMSDP=7.10D-06 MaxDP=1.41D-03 Cycle 42 Pass 1 IDiag 1: RMSU= 4.35D-06 CP: 1.00D+00 6.03D-01 E=-0.754353283635015D+04 Delta-E= -0.000000210166 DIIS: error= 1.03D-04 at cycle 3. Coeff: 0.202D+00-0.322D+00-0.880D+00 RMSDP=3.02D-06 MaxDP=3.39D-04 Cycle 43 Pass 1 IDiag 1: RMSU= 2.46D-06 CP: 1.00D+00 6.56D-01 1.32D+00 E=-0.754353283656176D+04 Delta-E= -0.000000211611 DIIS: error= 1.07D-04 at cycle 4. Coeff: 0.215D+00-0.756D-01-0.198D+00-0.942D+00 RMSDP=2.69D-06 MaxDP=2.38D-04 Cycle 44 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 8.05D-01 1.60D+00 1.59D+00 E=-0.754353283677986D+04 Delta-E= -0.000000218099 DIIS: error= 1.18D-04 at cycle 5. Coeff: 0.182D+00-0.492D-01-0.126D+00-0.766D+00-0.241D+00 RMSDP=1.84D-06 MaxDP=1.61D-04 Cycle 45 Pass 1 IDiag 1: RMSU= 6.10D-07 CP: 1.00D+00 8.95D-01 1.80D+00 2.01D+00 1.54D+00 E=-0.754353283693301D+04 Delta-E= -0.000000153146 DIIS: error= 1.31D-04 at cycle 6. Coeff: 0.182D+00 0.330D-01 0.122D+00-0.427D+00-0.392D+01 0.301D+01 RMSDP=1.04D-06 MaxDP=8.91D-05 Cycle 46 Pass 1 IDiag 1: RMSU= 6.17D-07 CP: 1.00D+00 9.72D-01 1.81D+00 1.94D+00 1.45D+00 CP: 1.67D+00 E=-0.754353283690305D+04 Delta-E= 0.000000029961 DIIS: error= 1.36D-04 at cycle 7. Coeff: 0.200D-01 0.439D+00 0.957D+00 0.931D+00-0.121D+02 0.124D+02 Coeff:-0.358D+01 RMSDP=1.92D-06 MaxDP=2.55D-04 Cycle 47 Pass 1 IDiag 1: RMSU= 9.54D-07 CP: 1.00D+00 9.61D-01 1.82D+00 1.65D+00 1.17D+00 CP: 3.05D-01 2.56D+00 E=-0.754353283675957D+04 Delta-E= 0.000000143476 DIIS: error= 1.30D-04 at cycle 8. Coeff:-0.764D-03 0.673D+00 0.133D+01 0.144D+01-0.161D+02 0.175D+02 Coeff:-0.483D+01-0.932D+00 RMSDP=2.61D-06 MaxDP=3.24D-04 Cycle 48 Pass 1 IDiag 1: RMSU= 1.28D-06 CP: 1.00D+00 8.94D-01 1.80D+00 1.34D+00 3.93D-01 CP: -2.04D+00 3.00D+00 1.25D+00 E=-0.754353283657337D+04 Delta-E= 0.000000186205 DIIS: error= 1.14D-04 at cycle 9. Coeff: 0.139D+00 0.369D+00 0.852D+00 0.331D+00-0.923D+01 0.901D+01 Coeff:-0.122D+01 0.276D+00-0.152D+01 RMSDP=2.33D-06 MaxDP=2.33D-04 Cycle 49 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 1.00D+00 8.32D-01 1.82D+00 1.09D+00 -2.06D-01 CP: -3.00D+00 3.00D+00 1.55D+00 1.73D+00 E=-0.754353283647858D+04 Delta-E= 0.000000094787 DIIS: error= 9.25D-05 at cycle 10. Coeff: 0.242D+00-0.125D+00-0.128D+00-0.820D+00 0.288D+01-0.578D+01 Coeff: 0.410D+01 0.166D+01-0.112D+01-0.190D+01 RMSDP=2.91D-06 MaxDP=3.33D-04 Cycle 50 Pass 1 IDiag 1: RMSU= 1.41D-06 CP: 1.00D+00 7.10D-01 1.97D+00 1.23D+00 -5.42D-01 CP: -3.00D+00 3.00D+00 2.00D+00 2.53D+00 2.34D+00 E=-0.754353283645180D+04 Delta-E= 0.000000026776 DIIS: error= 7.38D-05 at cycle 11. Coeff: 0.230D+00-0.145D+00-0.168D+00-0.269D+00 0.125D+01-0.255D+01 Coeff: 0.175D+01 0.581D+00 0.460D+00-0.965D+00-0.117D+01 RMSDP=2.03D-06 MaxDP=2.06D-04 Cycle 51 Pass 1 IDiag 1: RMSU= 7.31D-07 CP: 1.00D+00 6.47D-01 2.12D+00 1.27D+00 -7.61D-01 CP: -3.00D+00 3.00D+00 2.26D+00 3.00D+00 3.00D+00 CP: 1.62D+00 E=-0.754353283645527D+04 Delta-E= -0.000000003471 DIIS: error= 5.78D-05 at cycle 12. Coeff: 0.121D+00-0.670D-01 0.757D-01 0.569D+00-0.357D+01 0.611D+01 Coeff:-0.360D+01-0.144D+01 0.241D+01 0.860D+00-0.440D+00-0.203D+01 RMSDP=1.88D-06 MaxDP=1.37D-04 Cycle 52 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 6.47D-01 2.25D+00 1.42D+00 -8.39D-01 CP: -3.00D+00 3.00D+00 2.53D+00 3.00D+00 3.00D+00 CP: 2.26D+00 1.91D+00 E=-0.754353283647517D+04 Delta-E= -0.000000019895 DIIS: error= 4.42D-05 at cycle 13. Coeff: 0.917D-01-0.124D-01 0.163D+00 0.306D+00-0.371D+01 0.678D+01 Coeff:-0.401D+01-0.135D+01 0.169D+01 0.105D+01 0.683D+00-0.155D+01 Coeff:-0.113D+01 RMSDP=1.47D-06 MaxDP=1.31D-04 Cycle 53 Pass 1 IDiag 1: RMSU= 5.07D-07 CP: 1.00D+00 7.08D-01 2.31D+00 1.48D+00 -8.61D-01 CP: -3.00D+00 3.00D+00 2.63D+00 3.00D+00 3.00D+00 CP: 2.57D+00 2.73D+00 1.82D+00 E=-0.754353283649646D+04 Delta-E= -0.000000021289 DIIS: error= 3.28D-05 at cycle 14. Coeff: 0.525D-01 0.118D+00 0.117D+00-0.187D+00-0.172D+01 0.274D+01 Coeff:-0.125D+01-0.393D-01-0.449D+00 0.201D+00 0.130D+01 0.114D+00 Coeff:-0.298D+00-0.171D+01 RMSDP=1.47D-06 MaxDP=1.22D-04 Cycle 54 Pass 1 IDiag 1: RMSU= 7.40D-07 CP: 1.00D+00 7.34D-01 2.44D+00 1.58D+00 -8.83D-01 CP: -3.00D+00 3.00D+00 2.56D+00 3.00D+00 3.00D+00 CP: 2.91D+00 3.00D+00 2.44D+00 1.51D+00 E=-0.754353283651961D+04 Delta-E= -0.000000023149 DIIS: error= 2.34D-05 at cycle 15. Coeff: 0.460D-01 0.137D+00 0.190D-01-0.340D+00-0.164D+00-0.251D+00 Coeff: 0.689D+00 0.552D+00-0.126D+01-0.340D+00 0.950D+00 0.787D+00 Coeff: 0.499D+00-0.124D+01-0.108D+01 RMSDP=1.32D-06 MaxDP=1.44D-04 Cycle 55 Pass 1 IDiag 1: RMSU= 4.52D-07 CP: 1.00D+00 7.41D-01 2.57D+00 1.69D+00 -9.53D-01 CP: -3.00D+00 3.00D+00 2.62D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.87D+00 2.20D+00 1.78D+00 E=-0.754353283653737D+04 Delta-E= -0.000000017762 DIIS: error= 1.65D-05 at cycle 16. Coeff: 0.494D-01-0.156D-01-0.392D-01-0.125D+00 0.740D+00-0.139D+01 Coeff: 0.105D+01 0.128D+00-0.332D+00-0.329D+00-0.239D+00 0.193D+00 Coeff: 0.807D+00 0.558D+00-0.139D+00-0.192D+01 RMSDP=1.29D-06 MaxDP=1.17D-04 Cycle 56 Pass 1 IDiag 1: RMSU= 5.16D-07 CP: 1.00D+00 7.72D-01 2.68D+00 1.82D+00 -8.73D-01 CP: -3.00D+00 3.00D+00 2.76D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.61D+00 CP: 1.91D+00 E=-0.754353283655217D+04 Delta-E= -0.000000014801 DIIS: error= 1.10D-05 at cycle 17. Coeff: 0.593D-01-0.710D-01 0.103D-01 0.669D-01 0.905D-01-0.126D+00 Coeff: 0.156D+00-0.262D+00 0.399D+00-0.962D-01-0.552D+00-0.395D+00 Coeff: 0.529D+00 0.990D+00 0.507D+00-0.128D+01-0.103D+01 RMSDP=8.91D-07 MaxDP=7.80D-05 Cycle 57 Pass 1 IDiag 1: RMSU= 3.40D-07 CP: 1.00D+00 8.18D-01 2.76D+00 1.92D+00 -8.29D-01 CP: -3.00D+00 3.00D+00 2.87D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.69D+00 1.62D+00 E=-0.754353283656000D+04 Delta-E= -0.000000007828 DIIS: error= 7.44D-06 at cycle 18. Coeff: 0.287D-01-0.303D-01 0.982D-01 0.204D+00-0.981D+00 0.161D+01 Coeff:-0.102D+01-0.322D+00 0.704D+00 0.127D+00-0.219D+00-0.687D+00 Coeff:-0.113D+00 0.251D+00 0.783D+00 0.680D+00-0.724D-01-0.204D+01 RMSDP=8.56D-07 MaxDP=7.19D-05 Cycle 58 Pass 1 IDiag 1: RMSU= 3.63D-07 CP: 1.00D+00 8.54D-01 2.82D+00 2.02D+00 -7.50D-01 CP: -3.00D+00 3.00D+00 2.90D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.34D+00 2.27D+00 E=-0.754353283656506D+04 Delta-E= -0.000000005064 DIIS: error= 5.72D-06 at cycle 19. Coeff: 0.235D-01 0.358D-01 0.583D-01 0.631D-01-0.787D+00 0.124D+01 Coeff:-0.748D+00-0.345D-01 0.205D+00 0.571D-01 0.152D+00-0.289D+00 Coeff:-0.230D+00-0.396D+00 0.223D+00 0.972D+00 0.102D+01-0.115D+01 Coeff:-0.142D+01 RMSDP=5.76D-07 MaxDP=4.36D-05 Cycle 59 Pass 1 IDiag 1: RMSU= 2.51D-07 CP: 1.00D+00 8.72D-01 2.88D+00 2.09D+00 -7.22D-01 CP: -3.00D+00 3.00D+00 2.94D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.79D+00 3.00D+00 1.28D+00 E=-0.754353283656746D+04 Delta-E= -0.000000002394 DIIS: error= 3.92D-06 at cycle 20. Coeff: 0.254D-01 0.407D-01 0.230D-02-0.742D-01-0.123D+00 0.187D+00 Coeff:-0.735D-01 0.132D+00-0.181D+00-0.452D-01 0.223D+00 0.730D-01 Coeff:-0.101D+00-0.435D+00-0.205D+00 0.400D+00 0.101D+01 0.689D-02 Coeff:-0.551D+00-0.131D+01 RMSDP=3.85D-07 MaxDP=2.57D-05 Cycle 60 Pass 1 IDiag 1: Restarting incremental Fock formation. E=-0.754353283656864D+04 Delta-E= -0.000000001179 DIIS: error= 3.09D-06 at cycle 1. RMSDP=3.46D-07 MaxDP=6.41D-05 Cycle 61 Pass 1 IDiag 1: RMSU= 2.47D-07 CP: 1.00D+00 E=-0.754353283656904D+04 Delta-E= -0.000000000400 DIIS: error= 3.11D-06 at cycle 2. Coeff:-0.424D+00-0.576D+00 RMSDP=2.42D-07 MaxDP=4.90D-05 Cycle 62 Pass 1 IDiag 1: RMSU= 1.62D-07 CP: 1.00D+00 7.12D-01 E=-0.754353283656928D+04 Delta-E= -0.000000000240 DIIS: error= 3.01D-06 at cycle 3. Coeff: 0.731D-01-0.282D+00-0.791D+00 RMSDP=8.84D-08 MaxDP=1.27D-05 Cycle 63 Pass 1 IDiag 1: RMSU= 8.27D-08 CP: 1.00D+00 8.23D-01 1.06D+00 E=-0.754353283656948D+04 Delta-E= -0.000000000200 DIIS: error= 2.80D-06 at cycle 4. Coeff: 0.878D-01-0.335D-01-0.590D-01-0.995D+00 RMSDP=8.10D-08 MaxDP=7.56D-06 Cycle 64 Pass 1 IDiag 1: RMSU= 5.61D-08 CP: 1.00D+00 9.14D-01 1.21D+00 1.56D+00 E=-0.754353283656967D+04 Delta-E= -0.000000000193 DIIS: error= 2.58D-06 at cycle 5. Coeff:-0.383D-01 0.215D+00 0.630D+00-0.566D+00-0.124D+01 RMSDP=1.10D-07 MaxDP=1.87D-05 >>>>>>>>>> Convergence criterion not met. SCF Done: E(UB+HF-LYP) = -3483.43892080 A.U. after 65 cycles Convg = 0.1102D-06 -V/T = 2.0037 S**2 = 2.0048 KE= 3.470578175811D+03 PE=-1.634943502926D+04 EE= 5.335324016882D+03 Annihilation of the first spin contaminant: S**2 before annihilation 2.0048, after 2.0000 Convergence failure -- run terminated. Error termination via Lnk1e in C:\WINNT\Profiles\lavelle\G98W\l502.exe. Job cpu time: 16 days 2 hours 43 minutes 2.0 seconds. File lengths (MBytes): RWF= 409 Int= 0 D2E= 0 Chk= 32 Scr= 1 --=====================_1735589203==_ Content-Type: text/plain; charset="us-ascii" Content-Disposition: attachment; filename="lavelle2d.out" Entering Link 1 = C:\WINNT\Profiles\lavelle\G98W\l1.exe PID= 89. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 98, Revision A.7, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998. ********************************************* Gaussian 98: x86-Win32-G98RevA.7 11-Apr-1999 19-Aug-1999 ********************************************* % Mem=450MB % Chk=C:\WINNT\Profiles\lavelle\HC51\WernerClathrates\lavelle2d ---------------------------------------------------------------------- #P UB3LYP/6-31+G(d,p) SCF=(Restart,Tight,Save) MaxDisk= 2000MB Pop=(Re gular,NOAB) TrackIO Geom=Check ---------------------------------------------------------------------- 1/1=2048,29=2,38=1/1; 2/1=2048/2; 3/1=2048,5=1,6=6,7=111,11=2,25=1,30=1/1,2,3; 4/1=2048,5=7,7=2/1; 5/1=2048,5=2,32=2,36=1,42=-5/2; 6/1=2048,28=1,31=2/1; 99/1=2048,5=1,9=1/99; Leave Link 1 at Thu Aug 19 17:42:57 1999, MaxMem= 58982400 cpu: 1.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l101.exe) -------------------------- lavelle UB3LYP/6-31+G(d,p) -------------------------- Z-Matrix taken from the checkpoint file: C:\WINNT\Profiles\lavelle\HC51\WernerClathrates\lavelle2d.chk Charge = 0 Multiplicity = 3 Ni,0,0.003754,-0.008575,-0.000259 N,0,0.782043,1.655502,1.152847 N,0,-0.77449,-1.672684,-1.153366 N,0,1.014847,0.644592,-1.665771 N,0,1.644165,-1.295746,0.551895 C,0,1.431839,-2.45517,1.187134 C,0,2.918365,-0.995773,0.27507 C,0,2.462402,-3.319885,1.516373 C,0,3.747147,-2.9823,1.224686 C,0,3.988312,-1.794876,0.571838 C,0,1.181,0.840225,-2.788803 S,0,1.414566,1.144379,-4.367905 N,0,-1.007324,-0.661774,1.665253 C,0,-1.173492,-0.857391,2.7883 S,0,-1.407028,-1.16156,4.367386 C,0,-1.935669,-2.257889,-0.846664 C,0,-0.108032,-2.145828,-2.212631 C,0,-0.608673,-3.181213,-2.964462 C,0,1.943207,2.240707,0.846161 C,0,-2.472946,-3.297577,-1.57608 C,0,-1.800873,-3.784683,-2.648895 N,0,-1.647659,1.271744,-0.535172 C,0,0.1046,2.143219,2.198502 C,0,2.469772,3.294769,1.562622 C,0,1.790482,3.800415,2.621704 C,0,0.598679,3.193451,2.933868 C,0,-1.446365,2.434586,-1.167831 C,0,-2.919815,0.953323,-0.269897 C,0,-2.486298,3.284607,-1.505737 C,0,-3.770554,2.933533,-1.228256 C,0,-3.994797,1.741074,-0.578583 H,0,0.515976,-2.759567,1.448837 H,0,2.99559,-0.190857,-0.313232 H,0,2.226166,-4.185074,1.958633 H,0,4.64537,-3.400757,1.359039 H,0,4.962357,-1.568878,0.560669 H,0,-2.383453,-1.865906,-0.04303 H,0,0.770081,-1.715088,-2.420807 H,0,-0.029343,-3.426575,-3.74173 H,0,2.391357,1.848206,0.043015 H,0,-3.356918,-3.69989,-1.338028 H,0,-2.238739,-4.449539,-3.254074 H,0,-0.76532,1.700989,2.416824 H,0,3.346069,3.708054,1.315048 H,0,2.223145,4.471268,3.223953 H,0,0.003326,3.459518,3.691971 H,0,-0.534225,2.744461,-1.436081 H,0,-2.990677,0.147156,0.31752 H,0,-2.260666,4.145996,-1.960831 H,0,-4.675247,3.329742,-1.384827 H,0,-4.966095,1.503494,-0.568024 Recover connectivity data from disk. Leave Link 101 at Thu Aug 19 17:42:58 1999, MaxMem= 58982400 cpu: 0.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l202.exe) Stoichiometry C22H20N6NiS2(3) Framework group C1[X(C22H20N6NiS2)] Deg. of freedom 147 Full point group C1 NOp 1 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 28 0 0.002474 0.002601 0.003765 2 7 0 2.002107 -0.362093 0.760735 3 7 0 -1.997170 0.367344 -0.753181 4 7 0 -0.805224 -0.543171 1.812804 5 7 0 0.043916 2.077430 0.591982 6 6 0 -0.118340 3.056087 -0.307339 7 6 0 0.219330 2.461651 1.861551 8 6 0 -0.137593 4.394443 0.048500 9 6 0 0.048432 4.751114 1.347652 10 6 0 0.217136 3.761189 2.288892 11 6 0 -1.580026 -1.017398 2.521232 12 16 0 -2.653448 -1.705769 3.528474 13 7 0 0.810156 0.548405 -1.805275 14 6 0 1.584976 1.022618 -2.513716 15 16 0 2.658383 1.711011 -3.520932 16 6 0 -2.284821 0.268508 -2.054087 17 6 0 -2.996839 0.691064 0.075034 18 6 0 -4.271985 0.895922 -0.393953 19 6 0 2.289768 -0.263259 2.061622 20 6 0 -3.550869 0.464552 -2.564338 21 6 0 -4.568227 0.796646 -1.730922 22 7 0 -0.030757 -2.066809 -0.603648 23 6 0 2.996721 -0.707840 -0.064730 24 6 0 3.551234 -0.480784 2.574476 25 6 0 4.566322 -0.835787 1.748439 26 6 0 4.265458 -0.933534 0.411961 27 6 0 0.133449 -3.053177 0.286911 28 6 0 -0.225366 -2.440575 -1.873518 29 6 0 0.135816 -4.389136 -0.078308 30 6 0 -0.069115 -4.740887 -1.375935 31 6 0 -0.240059 -3.738994 -2.304001 32 1 0 -0.242394 2.869216 -1.281835 33 1 0 0.199229 1.687756 2.494508 34 1 0 -0.298862 5.069434 -0.671453 35 1 0 0.092498 5.612103 1.854326 36 1 0 0.512430 4.132680 3.169096 37 1 0 -1.497510 0.030708 -2.622930 38 1 0 -2.766500 0.783476 1.043724 39 1 0 -4.932683 1.108421 0.325973 40 1 0 1.502636 -0.024688 2.630345 41 1 0 -3.742304 0.359057 -3.540122 42 1 0 -5.508065 0.817313 -2.071919 43 1 0 2.769806 -0.783366 -1.035708 44 1 0 3.739563 -0.391268 3.552491 45 1 0 5.506126 -0.864895 2.088829 46 1 0 4.919037 -1.177495 -0.304471 47 1 0 0.254514 -2.874897 1.263404 48 1 0 -0.205502 -1.662539 -2.501412 49 1 0 0.282594 -5.072048 0.637303 50 1 0 -0.144722 -5.597362 -1.886523 51 1 0 -0.541733 -4.100609 -3.186159 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1255334 0.1219786 0.1080436 Isotopes: Ni-58,N-14,N-14,N-14,N-14,C-12,C-12,C-12,C-12,C-12,C-12,S-32,N-14,C-12 ,S-32,C-12,C-12,C-12,C-12,C-12,C-12,N-14,C-12,C-12,C-12,C-12,C-12,C-12,C-12,C-12 ,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H- 1,H-1 Leave Link 202 at Thu Aug 19 17:43:00 1999, MaxMem= 58982400 cpu: 1.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l301.exe) Standard basis: 6-31+G(d,p) (6D, 7F) There are 727 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 727 basis functions 1265 primitive gaussians 128 alpha electrons 126 beta electrons nuclear repulsion energy 4060.0939157732 Hartrees. Leave Link 301 at Thu Aug 19 17:43:01 1999, MaxMem= 58982400 cpu: 1.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l302.exe) One-electron integrals computed using PRISM. NBasis= 727 RedAO= T NBF= 727 NBsUse= 721 1.00D-04 NBFU= 721 Leave Link 302 at Thu Aug 19 17:44:07 1999, MaxMem= 58982400 cpu: 65.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Aug 19 17:44:18 1999, MaxMem= 58982400 cpu: 8.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l401.exe) SCF restart from the checkpoint file: C:\WINNT\Profiles\lavelle\HC51\WernerClathrates\lavelle2d.chk Guess basis functions will be translated to current atomic coordinates. of initial guess= 6.1309 Leave Link 401 at Thu Aug 19 17:47:52 1999, MaxMem= 58982400 cpu: 213.0 (Enter C:\WINNT\Profiles\lavelle\G98W\l502.exe) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000 ScaDFX= 0.8000 0.7200 1.0000 0.8100 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Virtual orbitals will be shifted by 0.200 hartree. Integral symmetry usage will be decided dynamically. IEnd= 1742727 IEndB= 1742727 NGot= 58982400 MDV= 57777528 LenX= 57777528 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E=-0.693360405287959D+04 DIIS: error= 1.90D+00 at cycle 1. T= 3000. Gap= 0.009 NK=0 IS= 1 IE= 721 NO(<0.9)= 3 NV(>0.1)= 3 127.10e < EF 0.90e >EF Err=4.4D-11 T= 3000. Gap= 0.006 NK=0 IS= 1 IE= 721 NO(<0.9)= 4 NV(>0.1)= 4 124.77e < EF 1.23e >EF Err=8.3D-11 RMSDP=5.07D+02 MaxDP=2.56D+05 Cycle 2 Pass 1 IDiag 1: RMSU= 5.03D+02 CP: 3.00D+00 E=-0.747871691016689D+04 Delta-E= -545.112857287306 DIIS: error= 3.17D+00 at cycle 2. Coeff:-0.567D+00-0.433D+00 T= 2700. Gap= 0.001 NK=0 IS= 1 IE= 721 NO(<0.9)= 7 NV(>0.1)= 3 126.29e < EF 1.71e >EF Err=1.1D-11 T= 2700. Gap= 0.002 NK=0 IS= 1 IE= 721 NO(<0.9)= 6 NV(>0.1)= 5 123.81e < EF 2.19e >EF Err=5.8D-11 RMSDP=1.34D+01 MaxDP=7.80D+03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.33D+01 CP: 3.00D+00 9.99D-01 E=-0.745609577397596D+04 Delta-E= 22.621136190932 DIIS: error= 3.18D+00 at cycle 3. Coeff:-0.439D+00-0.328D+00-0.233D+00 T= 2400. Gap= 0.120 NK=0 IS= 1 IE= 721 NO(<0.9)= 0 NV(>0.1)= 0 128.00e < EF 0.00e >EF Err=3.1D-11 T= 2400. Gap= 0.011 NK=0 IS= 1 IE= 721 NO(<0.9)= 1 NV(>0.1)= 1 125.60e < EF 0.40e >EF Err=6.4D-11 --=====================_1735589203==_ Content-Type: text/plain; charset="us-ascii"; format=flowed Laurence """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" """""""""""""""" Laurence Lavelle, Ph.D. University of California Los Angeles Department of Chemistry & Biochemistry and Molecular Biology Institute Laboratory of Structural Biology & Molecular Medicine Los Angeles, CA 90095-1570, USA Email:LAVELLE@MBI.UCLA.EDU Phone (Office): (310) 825-2083 Room 3048A Young Hall Fax: (310) 206-4038 Phone (Lab): (310) 206-8270 Room 269B MBI http://www.doe-mbi.ucla.edu/people/lavelle/lavelle.html """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" """""""""""""""" --=====================_1735589203==_-- From chemistry-request@server.ccl.net Wed Aug 25 10:48:39 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA30771 for ; Wed, 25 Aug 1999 10:48:39 -0400 Received: from sun.rhrk.uni-kl.de (sun.rhrk.uni-kl.de [131.246.137.50]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with SMTP id KAA06656 for ; Wed, 25 Aug 1999 10:42:42 -0400 (EDT) Received: from aix12.rhrk.uni-kl.de ( aix12.rhrk.uni-kl.de [131.246.137.12] ) by sun.rhrk.uni-kl.de id aa09109 for ; 25 Aug 1999 16:44 MESZ Received: from aixd1.rhrk.uni-kl.de(really [131.246.137.210]) by aix12.rhrk.uni-kl.de via smtpd with smtp id for ; Wed, 25 Aug 1999 16:42:41 +0200 (MES) (Smail-3.2.0.95 1997-May-7 #6 built 1997-Sep-24) Received: by aixd1.rhrk.uni-kl.de via send-mail with stdio id for chemistry@www.ccl.net; Wed, 25 Aug 1999 16:42:39 +0200 (MES) (Smail-3.2.0.95 1997-May-7 #6 built 1997-Sep-24) Message-Id: Date: Wed, 25 Aug 1999 16:42:39 +0200 (MES) From: Elmar Gerwalin To: chemistry@www.ccl.net Subject: Summary to "Sources of exp. vibrational spectra" Hi, Some people asked me to summarize the replies to my question concerning the sources of "good exerimental vibrational spectra to use them for comparison to my calculations". Thanks to all who responded !!! Here are the (sometimes shortened) replies I got. (The original question was: ----------------------------------------------------------------------- I'm looking for a source on good exerimental vibrational spectra to use them for comparison to my calculations. Do I have to search for each species separarely or is there a collection of such data available. The old IR/Raman collections (only pictures mostly) from the 70s are not up to date, I think. Of most interest is the knowledge of the fundamentals, the species I'm investigating are "normal" hydrocarbons (CH, CHO-compounds). ---Elmar Gerwalin gerwalin@rhrk.uni-kl.de ---------------------------) Answer 1: Wolf-Dietrich.Ihlenfeldt@CCC.Chemie.Uni-Erlangen.DE ======== The largest spectroscopy database is SpecInfo, marketed by Chemical Concepts http://www.chemicalconcepts.com/products.htm, but also available through other distributors such as STN. The full version contains about 600.000 spectra (40.000 IR) -- Dr. Wolf-D. Ihlenfeldt Computer Chemistry Center, University of Erlangen-Nuernberg Naegelsbachstrasse 25, D-91052 Erlangen (Germany) Tel (+49)-(0)9131-85-26579 Fax (+49)-(0)9131-85-26566 ------------------------------------------------------------------------ Answer 2: "Pierre Mothe' Esteves" ======== and Didier MATHIEU There are some interesting actual data about IR in the NIST chemistry webbook. The URL is http://webbook.nist.gov/chemistry/ with this data coming from: http://www.nist.gov/srd/nist35.htm -- Didier MATHIEU CEA - Le Ripault, BP 16 37260 Monts (France) Tel. 33(0)2.47.34.41.85 ------------------------------------------------------------------------ Answer 3: Wolfgang Roth ======== (translated from german to english by me) ... J. Molec. Spect. is agood source of information.A ... In case of aromatic compounds, a quest for "single vibronic level fluoreszence" = "DF" (disperg.fluorescence) can be useful, because the resolution is higher. ==W=R===========================W=o=l=f=g=a=n=g==R=o=t=h== University of Leeds School of Chemistry Leeds LS2 9JT UK ===== http://www-public.rz.uni-duesseldorf.de/~rothw ===== ------------------------------------------------------------------------- Answer 4: Michael Jakusch (?) ========= Try http://www.galactic.com - they are offering quite a good public spectra database. (HINT from me: http://spectra.galactic.com/ goes directly to the FREE sites) ------------------------------------------------------------------------- Answer 5: Michael Jakusch ======= Another possibility would be the SpecInfo Database from VCH - unfortunately quite expensive, AFAIK; Michael Jakusch Vienna University of Technology Dept. of Analytical Chemistry Getreidemarkt 9/151 A-1060 Vienna Austria Tel.: +43 1 58801-15163 FAX: +43 1 58801-15199 email: mjakusch@iac.tuwien.ac.at ------------------------------------------------------- Answer 6: (Name of author lost: Sorry !) T. Shimanouchi published the results of detailed assignments with normal coordinate calculations in the Journal of Physical Chemistry Refererence Data. Some of the issues can be purchased from the American Chemical Society or the American Institute of Physics. One consolidated set of data appeared in Volume 6, Issue 3, pages 993-1102 (1977) of the journal. A full search of the journal under T. Shimanouchi would be productive. Norm Craig at Oberlin College has published a detailed set of papers on the IR/Raman of fluorinated hydrocarbons. --------------------------------------------------------------- Bye Elmar