Entering Gaussian System, Link 0=g03 Input=pyridine4Agp1.gjf Output=pyridine4Agp1.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-28346.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 28347. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 03, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32L-G03RevD.01 13-Oct-2005 8-Jun-2008 ****************************************** %chk=pyridine4Agp1.chk %mem=6MW %nproc=2 Will use up to 2 processors via shared memory. ---------------------------------------------------------------------- #P B3LYP/LANL2DZ OPT nosymm Freq=Raman Pop=Regular Geom=AllCheck Guess =Read ---------------------------------------------------------------------- 1/14=-1,18=20,26=3,29=7,38=1/1,3; 2/9=110,15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 6/28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/19=2,28=1/1; 99/9=1/99; Leave Link 1 at Sun Jun 8 17:52:50 2008, MaxMem= 6291456 cpu: 0.2 (Enter /usr/local/gaussian/g03/l101.exe) ------------- pyridine4Agp1 ------------- Redundant internal coordinates taken from checkpoint file: pyridine4Agp1.chk Charge = 1 Multiplicity = 2 C,0,0.1903478053,0.2527097713,-0.0668455 C,0,-0.0897847707,0.4271678646,1.2951495538 C,0,0.9113970304,0.1384613171,2.2424622745 C,0,2.1611986416,-0.3196190914,1.7876867978 C,0,2.3676769553,-0.4740098728,0.4073366176 N,0,1.4048353272,-0.1923352542,-0.5094402417 H,0,0.721423938,0.2655216158,3.3039895611 H,0,-0.5605785539,0.4606231409,-0.8216357527 H,0,-1.0706124803,0.778834672,1.5976432189 H,0,2.9613428368,-0.5574446873,2.4804708768 H,0,3.3191107234,-0.837426317,0.031719517 Ag,0,1.8166530843,-0.3983147157,-2.7075574823 Ag,0,1.2796768506,-1.0577951132,-5.3077071737 Ag,0,3.6778524905,0.1235777741,-4.7096281979 Ag,0,6.2647301215,1.1571608958,-5.081032069 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 14 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 2 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 15 IAtWgt= 1 107 107 107 107 AtmWgt= 1.0078250 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 AtZEff= -1.0000000-245.3400000-245.3400000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Leave Link 101 at Sun Jun 8 17:52:50 2008, MaxMem= 6291456 cpu: 0.4 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4014 estimate D2E/DX2 ! ! R2 R(1,6) 1.3671 estimate D2E/DX2 ! ! R3 R(1,8) 1.0848 estimate D2E/DX2 ! ! R4 R(2,3) 1.4082 estimate D2E/DX2 ! ! R5 R(2,9) 1.085 estimate D2E/DX2 ! ! R6 R(3,4) 1.4066 estimate D2E/DX2 ! ! R7 R(3,7) 1.0859 estimate D2E/DX2 ! ! R8 R(4,5) 1.4042 estimate D2E/DX2 ! ! R9 R(4,10) 1.0848 estimate D2E/DX2 ! ! R10 R(5,6) 1.359 estimate D2E/DX2 ! ! R11 R(5,11) 1.0855 estimate D2E/DX2 ! ! R12 R(6,12) 2.2458 estimate D2E/DX2 ! ! R13 R(12,13) 2.7357 estimate D2E/DX2 ! ! R14 R(12,14) 2.7829 estimate D2E/DX2 ! ! R15 R(13,14) 2.7395 estimate D2E/DX2 ! ! R16 R(14,15) 2.8104 estimate D2E/DX2 ! ! A1 A(2,1,6) 122.1915 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.9294 estimate D2E/DX2 ! ! A3 A(6,1,8) 116.8773 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.0873 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.4729 estimate D2E/DX2 ! ! A6 A(3,2,9) 121.4396 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.7477 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.6142 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.638 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.9639 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.3514 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.6843 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.4228 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.386 estimate D2E/DX2 ! ! A15 A(6,5,11) 117.1894 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.5862 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.6392 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.7531 estimate D2E/DX2 ! ! A19 A(6,12,14) 144.0533 estimate D2E/DX2 ! ! A20 A(12,14,15) 141.2285 estimate D2E/DX2 ! ! A21 L(13,14,15,-2,-1) 157.8264 estimate D2E/DX2 ! ! A22 L(13,14,15,-3,-2) 184.4464 estimate D2E/DX2 ! ! A23 L(6,12,13,5,-1) 186.2544 estimate D2E/DX2 ! ! A24 L(6,12,13,5,-2) 101.9981 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.149 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.7354 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.6464 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.2379 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0494 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -178.2745 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.4673 estimate D2E/DX2 ! ! D8 D(8,1,6,12) 2.2088 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.1497 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 179.953 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.7323 estimate D2E/DX2 ! ! D12 D(9,2,3,7) -0.1651 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0372 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.81 estimate D2E/DX2 ! ! D15 D(7,3,4,5) 179.8601 estimate D2E/DX2 ! ! D16 D(7,3,4,10) 0.0873 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.2445 estimate D2E/DX2 ! ! D18 D(3,4,5,11) -179.2537 estimate D2E/DX2 ! ! D19 D(10,4,5,6) -179.9788 estimate D2E/DX2 ! ! D20 D(10,4,5,11) 0.5229 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.2495 estimate D2E/DX2 ! ! D22 D(4,5,6,12) 178.0724 estimate D2E/DX2 ! ! D23 D(11,5,6,1) 179.2639 estimate D2E/DX2 ! ! D24 D(11,5,6,12) -2.4142 estimate D2E/DX2 ! ! D25 D(1,6,12,14) 134.405 estimate D2E/DX2 ! ! D26 D(5,6,12,14) -43.8824 estimate D2E/DX2 ! ! D27 D(6,12,14,15) 3.8704 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 77 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 17:52:51 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190348 0.252710 -0.066846 2 6 0 -0.089785 0.427168 1.295150 3 6 0 0.911397 0.138461 2.242462 4 6 0 2.161199 -0.319619 1.787687 5 6 0 2.367677 -0.474010 0.407337 6 7 0 1.404835 -0.192335 -0.509440 7 1 0 0.721424 0.265522 3.303990 8 1 0 -0.560579 0.460623 -0.821636 9 1 0 -1.070612 0.778835 1.597643 10 1 0 2.961343 -0.557445 2.480471 11 1 0 3.319111 -0.837426 0.031720 12 47 0 1.816653 -0.398315 -2.707557 13 47 0 1.279677 -1.057795 -5.307707 14 47 0 3.677852 0.123578 -4.709628 15 47 0 6.264730 1.157161 -5.081032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401407 0.000000 3 C 2.421955 1.408232 0.000000 4 C 2.766063 2.422232 1.406649 0.000000 5 C 2.343871 2.763956 2.421479 1.404221 0.000000 6 N 1.367090 2.423679 2.815293 2.421793 1.359001 7 H 3.412438 2.172470 1.085852 2.171293 3.412866 8 H 1.084816 2.168766 3.414557 3.850378 3.310376 9 H 2.153451 1.084986 2.180420 3.418672 3.848153 10 H 3.850141 3.418162 2.177891 1.084777 2.158075 11 H 3.314705 3.849159 3.411279 2.166173 1.085535 12 Ag 3.168921 4.509722 5.060663 4.509116 3.164162 13 Ag 5.510961 6.904944 7.653216 7.187948 5.846903 14 Ag 5.808166 7.095394 7.482316 6.686686 5.315731 15 Ag 7.928318 9.031525 9.128499 8.136286 6.926033 6 7 8 9 10 6 N 0.000000 7 H 3.901145 0.000000 8 H 2.094438 4.324625 0.000000 9 H 3.392759 2.527153 2.492851 0.000000 10 H 3.390515 2.524419 4.933994 4.338397 0.000000 11 H 2.091279 4.321137 4.179131 4.932959 2.490536 12 Ag 2.245827 6.146455 3.153681 5.315707 5.315193 13 Ag 4.877300 8.730643 5.081040 7.522030 7.983362 14 Ag 4.786229 8.542756 5.761457 7.922055 7.257734 15 Ag 6.807288 10.091177 8.075423 9.927491 8.427845 11 12 13 14 15 11 H 0.000000 12 Ag 3.154970 0.000000 13 Ag 5.719906 2.735697 0.000000 14 Ag 4.851041 2.782934 2.739450 0.000000 15 Ag 6.228586 5.276199 5.459686 2.810368 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3695269 0.1496474 0.1082944 Leave Link 202 at Sun Jun 8 17:52:51 2008, MaxMem= 6291456 cpu: 0.3 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 862.5306470656 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 17:52:51 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2516 LenP2D= 11246. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 164350 NUsed= 168701 NTot= 168717 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 17:52:59 2008, MaxMem= 6291456 cpu: 7.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 17:53:02 2008, MaxMem= 6291456 cpu: 0.2 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the checkpoint file: pyridine4Agp1.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Leave Link 401 at Sun Jun 8 17:53:03 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168700 words used for storage of precomputed grid. IEnd= 270653 IEndB= 270653 NGot= 6291456 MDV= 6063204 LenX= 6063204 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.228534931691 DIIS: error= 1.54D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.228534931691 IErMin= 1 ErrMin= 1.54D-08 ErrMax= 1.54D-08 EMaxC= 1.00D-01 BMatC= 3.32D-14 BMatP= 3.32D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.44D-09 MaxDP=7.96D-08 OVMax= 1.62D-07 SCF Done: E(UB+HF-LYP) = -831.228534932 A.U. after 1 cycles Convg = 0.2437D-08 -V/T = 2.7960 S**2 = 0.7529 KE= 4.628095786066D+02 PE=-3.538509417568D+03 EE= 1.381940656965D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 17:54:20 2008, MaxMem= 6291456 cpu: 76.6 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.50282 -10.37200 -10.37164 -10.34590 -10.33782 Alpha occ. eigenvalues -- -10.33768 -3.74539 -3.74151 -3.73930 -3.73853 Alpha occ. eigenvalues -- -2.38717 -2.38370 -2.38361 -2.38351 -2.38129 Alpha occ. eigenvalues -- -2.37993 -2.37811 -2.37797 -2.37743 -2.37670 Alpha occ. eigenvalues -- -2.37552 -2.37521 -1.09511 -0.94024 -0.90424 Alpha occ. eigenvalues -- -0.77141 -0.76517 -0.66781 -0.62109 -0.60282 Alpha occ. eigenvalues -- -0.57020 -0.55543 -0.54158 -0.51341 -0.50140 Alpha occ. eigenvalues -- -0.49866 -0.49279 -0.49063 -0.48360 -0.47877 Alpha occ. eigenvalues -- -0.47634 -0.47450 -0.47408 -0.47292 -0.47218 Alpha occ. eigenvalues -- -0.47077 -0.46777 -0.45718 -0.45613 -0.45460 Alpha occ. eigenvalues -- -0.45307 -0.45016 -0.44757 -0.43831 -0.42059 Alpha occ. eigenvalues -- -0.40563 -0.40044 -0.37105 -0.32709 Alpha virt. eigenvalues -- -0.21169 -0.19099 -0.17344 -0.15800 -0.15000 Alpha virt. eigenvalues -- -0.13681 -0.12710 -0.12055 -0.09523 -0.07945 Alpha virt. eigenvalues -- -0.07793 -0.05808 -0.05486 -0.05274 -0.04366 Alpha virt. eigenvalues -- -0.02901 -0.01802 -0.01017 -0.00776 -0.00505 Alpha virt. eigenvalues -- 0.00551 0.00910 0.01151 0.02121 0.02421 Alpha virt. eigenvalues -- 0.03633 0.04447 0.04806 0.05133 0.07377 Alpha virt. eigenvalues -- 0.07987 0.10625 0.12726 0.13051 0.14123 Alpha virt. eigenvalues -- 0.16055 0.18411 0.18653 0.20387 0.22259 Alpha virt. eigenvalues -- 0.23112 0.25198 0.26456 0.26841 0.28066 Alpha virt. eigenvalues -- 0.29454 0.30738 0.31272 0.33446 0.33728 Alpha virt. eigenvalues -- 0.36450 0.37707 0.38734 0.39895 0.42203 Alpha virt. eigenvalues -- 0.43722 0.44163 0.44997 0.45615 0.48150 Alpha virt. eigenvalues -- 0.49760 0.50090 0.51955 0.53896 0.54197 Alpha virt. eigenvalues -- 0.54812 0.57225 0.57633 0.58241 0.61132 Alpha virt. eigenvalues -- 0.62920 0.65083 0.67398 0.69267 0.71901 Alpha virt. eigenvalues -- 0.74133 0.79018 0.81480 0.94256 0.94589 Alpha virt. eigenvalues -- 0.96805 0.97990 1.01568 1.03448 1.08421 Alpha virt. eigenvalues -- 1.09570 1.15265 1.27875 1.35646 1.54377 Alpha virt. eigenvalues -- 1.56465 1.56823 2.38746 Beta occ. eigenvalues -- -14.50271 -10.37200 -10.37164 -10.34590 -10.33782 Beta occ. eigenvalues -- -10.33768 -3.74413 -3.74119 -3.73921 -3.73837 Beta occ. eigenvalues -- -2.38584 -2.38333 -2.38313 -2.38304 -2.38101 Beta occ. eigenvalues -- -2.37980 -2.37803 -2.37788 -2.37718 -2.37668 Beta occ. eigenvalues -- -2.37552 -2.37530 -1.09501 -0.94020 -0.90422 Beta occ. eigenvalues -- -0.77138 -0.76513 -0.66775 -0.62105 -0.60280 Beta occ. eigenvalues -- -0.57019 -0.55515 -0.54151 -0.51112 -0.50137 Beta occ. eigenvalues -- -0.49717 -0.49144 -0.48887 -0.48110 -0.47659 Beta occ. eigenvalues -- -0.47539 -0.47203 -0.47159 -0.47041 -0.46912 Beta occ. eigenvalues -- -0.46864 -0.46693 -0.45648 -0.45574 -0.45421 Beta occ. eigenvalues -- -0.45270 -0.44949 -0.44581 -0.43764 -0.42043 Beta occ. eigenvalues -- -0.40494 -0.40044 -0.36192 Beta virt. eigenvalues -- -0.27373 -0.20567 -0.18499 -0.17311 -0.15434 Beta virt. eigenvalues -- -0.14997 -0.12844 -0.11873 -0.11146 -0.09171 Beta virt. eigenvalues -- -0.07861 -0.07733 -0.05675 -0.05402 -0.05158 Beta virt. eigenvalues -- -0.04088 -0.02750 -0.01690 -0.00866 -0.00679 Beta virt. eigenvalues -- -0.00222 0.00940 0.01068 0.01581 0.02288 Beta virt. eigenvalues -- 0.02583 0.03729 0.04633 0.04934 0.05452 Beta virt. eigenvalues -- 0.07422 0.08162 0.10635 0.12792 0.13165 Beta virt. eigenvalues -- 0.14135 0.16118 0.18459 0.18875 0.20402 Beta virt. eigenvalues -- 0.22305 0.23128 0.25205 0.26488 0.26863 Beta virt. eigenvalues -- 0.28072 0.29476 0.30757 0.31352 0.33479 Beta virt. eigenvalues -- 0.33745 0.37151 0.37753 0.39078 0.40251 Beta virt. eigenvalues -- 0.42624 0.44773 0.44907 0.45614 0.45900 Beta virt. eigenvalues -- 0.48378 0.50064 0.50625 0.52031 0.54271 Beta virt. eigenvalues -- 0.54401 0.55033 0.57309 0.57715 0.58442 Beta virt. eigenvalues -- 0.61449 0.63113 0.65203 0.67816 0.69359 Beta virt. eigenvalues -- 0.72224 0.74455 0.79210 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8D-1 -0.00016 -0.00055 0.00002 -0.00006 -0.00037 151 8D+2 -0.00011 0.00261 0.00154 -0.00044 0.00554 152 8D-2 -0.00012 0.00263 0.00056 -0.00034 0.00370 141 142 143 144 145 141 6PY 0.00077 142 6PZ -0.00019 0.00073 143 7D 0 -0.00533 -0.00015 0.75342 144 7D+1 -0.00089 0.01458 -0.00012 0.75196 145 7D-1 -0.00137 0.00599 -0.00004 -0.00162 0.75538 146 7D+2 0.00067 -0.00088 0.00321 0.00110 0.00004 147 7D-2 0.01378 0.00032 0.00306 0.00071 0.00070 148 8D 0 -0.00145 -0.00009 0.21393 -0.00036 -0.00014 149 8D+1 -0.00021 0.00421 -0.00038 0.21392 -0.00054 150 8D-1 -0.00037 0.00173 -0.00016 -0.00054 0.21507 151 8D+2 0.00006 -0.00018 0.00176 0.00078 0.00022 152 8D-2 0.00385 0.00017 0.00169 0.00060 0.00033 146 147 148 149 150 146 7D+2 0.75016 147 7D-2 -0.00181 0.75034 148 8D 0 0.00178 0.00165 0.06078 149 8D+1 0.00071 0.00051 -0.00021 0.06091 150 8D-1 0.00019 0.00031 -0.00008 -0.00016 0.06125 151 8D+2 0.21251 -0.00170 0.00072 0.00033 0.00012 152 8D-2 -0.00179 0.21274 0.00068 0.00025 0.00011 151 152 151 8D+2 0.06028 152 8D-2 -0.00085 0.06040 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 1.03886 2 2S -0.07629 0.19550 3 3S -0.08610 0.14624 0.13541 4 4PX 0.00677 -0.01345 0.02062 0.27033 5 4PY -0.00238 0.00468 -0.00838 -0.00693 0.24889 6 4PZ -0.00111 0.00002 -0.01364 0.01913 -0.00330 7 5PX 0.01739 -0.03289 -0.01022 0.05115 0.00950 8 5PY -0.00573 0.01015 0.00187 0.00984 0.07750 9 5PZ 0.00476 -0.01953 -0.02167 0.00306 -0.00377 10 2 C 1S 0.00963 -0.01937 -0.00172 0.00748 -0.00525 11 2S -0.01895 0.03469 0.01263 -0.01496 0.01053 12 3S -0.00702 0.02052 0.01115 0.00275 0.00308 13 4PX -0.01149 0.02406 0.03261 0.02129 0.05306 14 4PY 0.00663 -0.01395 -0.01486 0.05284 0.15008 15 4PZ 0.04750 -0.10031 -0.05888 0.03773 -0.03442 16 5PX -0.00634 0.01407 0.00215 -0.01671 0.02486 17 5PY 0.00090 -0.00320 0.00078 0.02519 0.04593 18 5PZ -0.02164 0.02733 0.02590 0.01149 -0.00693 19 3 C 1S -0.00180 0.00297 0.01019 0.00064 0.00038 20 2S 0.00321 -0.00707 -0.01759 -0.00114 -0.00109 21 3S 0.01007 -0.01491 -0.01765 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-0.00322 133 3S -0.00051 -0.01743 -0.01213 -0.00538 0.00617 134 4PX -0.00138 -0.00107 -0.00140 -0.00026 -0.00020 135 4PY -0.00077 0.00031 -0.00096 -0.00011 -0.00008 136 4PZ -0.00002 0.00056 0.00081 -0.00004 -0.00008 137 5PX 0.00132 0.00258 0.00207 0.00140 -0.00041 138 5PY 0.00134 0.00062 0.00083 0.00056 -0.00026 139 5PZ -0.00021 -0.00072 -0.00080 0.00020 0.00006 140 6PX -0.00113 0.00185 0.00350 0.00058 -0.00108 141 6PY 0.00176 0.00410 -0.00192 0.00020 -0.00061 142 6PZ 0.00019 -0.00074 0.00051 0.00075 -0.00017 143 7D 0 -0.00164 0.00055 0.00018 -0.00079 -0.00007 144 7D+1 0.00062 -0.00136 -0.00166 -0.00003 0.00109 145 7D-1 0.00012 0.00001 -0.00099 -0.00006 0.00046 146 7D+2 0.00134 0.00155 -0.00091 0.00050 0.00003 147 7D-2 0.00231 -0.00241 0.00153 0.00060 0.00013 148 8D 0 -0.00021 0.00046 0.00038 -0.00017 0.00005 149 8D+1 0.00032 -0.00016 -0.00024 -0.00012 0.00037 150 8D-1 0.00009 -0.00007 -0.00011 -0.00007 0.00016 151 8D+2 0.00034 -0.00004 -0.00097 0.00006 -0.00011 152 8D-2 0.00007 -0.00109 -0.00009 0.00011 0.00000 106 107 108 109 110 106 8D-1 0.05820 107 8D+2 -0.00024 0.05789 108 8D-2 -0.00015 -0.00062 0.05760 109 14 Ag 1S 0.00020 0.00156 0.00191 0.98726 110 2S -0.00106 0.00537 0.00595 -0.01037 0.18306 111 3S 0.00092 0.00988 0.01091 0.00548 0.03801 112 4PX 0.00115 0.00100 0.00296 0.00087 0.01877 113 4PY -0.00001 0.00248 -0.00002 0.00034 0.00783 114 4PZ -0.00094 0.00096 0.00114 -0.00033 -0.00568 115 5PX -0.00222 -0.00349 -0.00914 0.00436 -0.02574 116 5PY -0.00023 -0.00720 -0.00018 0.00173 -0.01091 117 5PZ 0.00168 -0.00225 -0.00301 -0.00198 0.00724 118 6PX 0.00050 0.00436 0.00116 0.00094 -0.00332 119 6PY -0.00162 -0.00020 0.00248 0.00052 -0.00215 120 6PZ -0.00005 -0.00002 -0.00082 0.00097 -0.00061 121 7D 0 0.00008 0.00181 0.00227 0.00137 0.01100 122 7D+1 0.00353 -0.00147 -0.00076 0.00029 0.01089 123 7D-1 0.00025 0.00000 -0.00027 0.00052 0.00229 124 7D+2 -0.00177 0.00048 -0.00279 0.00007 -0.02448 125 7D-2 0.00056 -0.00287 -0.00099 0.00008 -0.02544 126 8D 0 -0.00027 0.00047 0.00065 0.00119 0.00330 127 8D+1 0.00066 -0.00056 0.00015 0.00140 0.00213 128 8D-1 0.00011 0.00053 -0.00021 0.00038 0.00074 129 8D+2 -0.00023 -0.00033 0.00067 -0.00259 -0.00445 130 8D-2 0.00019 0.00059 -0.00017 -0.00257 -0.00466 131 15 Ag 1S -0.00018 0.00024 0.00015 0.00107 0.00267 132 2S -0.00205 -0.00128 -0.00241 0.00179 0.04792 133 3S 0.00007 -0.00493 -0.00332 -0.00215 0.01565 134 4PX -0.00015 0.00002 -0.00002 0.00014 0.00615 135 4PY -0.00011 0.00002 -0.00003 0.00006 0.00251 136 4PZ -0.00004 -0.00001 -0.00003 -0.00003 -0.00116 137 5PX 0.00025 0.00062 0.00051 -0.00226 -0.01280 138 5PY 0.00032 0.00027 0.00011 -0.00091 -0.00517 139 5PZ -0.00003 -0.00015 -0.00012 0.00046 0.00253 140 6PX -0.00038 0.00050 0.00092 0.00140 -0.00126 141 6PY 0.00047 0.00111 -0.00055 0.00051 -0.00030 142 6PZ 0.00002 -0.00022 0.00012 -0.00053 0.00064 143 7D 0 -0.00014 0.00053 0.00049 0.00001 -0.01759 144 7D+1 0.00049 0.00002 0.00003 0.00033 -0.00708 145 7D-1 0.00020 -0.00008 0.00010 0.00021 -0.00271 146 7D+2 0.00011 0.00000 -0.00099 0.00033 0.02321 147 7D-2 0.00004 -0.00104 -0.00020 0.00031 0.02183 148 8D 0 0.00003 0.00024 0.00024 -0.00108 -0.00436 149 8D+1 0.00017 0.00005 0.00005 -0.00044 -0.00186 150 8D-1 0.00007 -0.00003 0.00006 -0.00014 -0.00073 151 8D+2 0.00002 -0.00011 -0.00048 0.00156 0.00577 152 8D-2 -0.00014 -0.00043 -0.00018 0.00148 0.00543 111 112 113 114 115 111 3S 0.03735 112 4PX 0.00778 1.00092 113 4PY 0.00313 0.00111 0.99875 114 4PZ -0.00252 -0.00059 -0.00019 0.99875 115 5PX -0.00878 -0.00829 -0.00537 0.00276 0.01212 116 5PY -0.00348 -0.00545 0.00267 0.00082 0.00413 117 5PZ 0.00336 0.00278 0.00078 0.00235 -0.00228 118 6PX -0.00213 -0.00759 -0.00229 0.00091 0.00280 119 6PY -0.00101 -0.00246 -0.00310 0.00051 0.00101 120 6PZ 0.00305 0.00019 0.00013 -0.00151 -0.00055 121 7D 0 0.00208 0.00196 0.00063 -0.00183 0.00932 122 7D+1 0.03031 0.00061 0.00076 0.00261 0.00236 123 7D-1 -0.00294 0.00050 0.00009 0.00097 0.00503 124 7D+2 -0.08294 -0.00201 -0.00106 0.00053 0.00941 125 7D-2 -0.08600 -0.00192 -0.00047 0.00108 0.01168 126 8D 0 0.00077 0.00135 0.00045 -0.00076 0.00251 127 8D+1 0.00796 0.00004 0.00019 0.00080 0.00104 128 8D-1 -0.00069 0.00025 0.00022 0.00019 0.00141 129 8D+2 -0.02191 -0.00069 0.00011 0.00000 0.00209 130 8D-2 -0.02280 -0.00028 -0.00043 0.00025 0.00283 131 15 Ag 1S -0.00332 -0.00008 -0.00004 -0.00007 0.00590 132 2S 0.00076 0.00560 0.00230 -0.00155 -0.00484 133 3S -0.00543 0.00997 0.00411 -0.00154 -0.00721 134 4PX -0.00103 0.00233 0.00106 -0.00049 -0.00311 135 4PY -0.00028 0.00105 0.00014 -0.00020 -0.00132 136 4PZ 0.00002 -0.00040 -0.00017 -0.00024 0.00039 137 5PX 0.00307 -0.00619 -0.00249 0.00121 0.00334 138 5PY 0.00111 -0.00246 -0.00099 0.00051 0.00143 139 5PZ -0.00035 0.00091 0.00041 0.00003 -0.00044 140 6PX 0.00223 -0.00085 -0.00061 0.00015 0.00181 141 6PY 0.00100 -0.00049 0.00038 0.00001 0.00084 142 6PZ -0.00088 0.00042 0.00014 0.00031 -0.00031 143 7D 0 -0.02386 0.01161 0.00465 -0.00382 -0.02218 144 7D+1 -0.01803 0.00608 0.00296 0.00711 -0.01188 145 7D-1 -0.00798 0.00287 0.00004 0.00283 -0.00556 146 7D+2 0.02538 -0.01334 -0.01157 0.00314 0.02633 147 7D-2 0.02512 -0.01694 -0.00029 0.00307 0.03443 148 8D 0 -0.00644 0.00208 0.00084 -0.00075 -0.00606 149 8D+1 -0.00483 0.00113 0.00056 0.00156 -0.00328 150 8D-1 -0.00221 0.00054 -0.00003 0.00062 -0.00151 151 8D+2 0.00652 -0.00232 -0.00231 0.00059 0.00728 152 8D-2 0.00650 -0.00315 0.00015 0.00057 0.00948 116 117 118 119 120 116 5PY 0.00373 117 5PZ -0.00065 0.00422 118 6PX 0.00080 -0.00055 0.00838 119 6PY 0.00103 -0.00023 0.00321 0.00191 120 6PZ -0.00019 0.00089 -0.00022 0.00023 0.00365 121 7D 0 0.00287 -0.00767 0.03609 0.01237 -0.02304 122 7D+1 0.00188 0.00977 0.01302 0.01025 0.01935 123 7D-1 0.00313 0.00227 0.02063 0.00503 0.00384 124 7D+2 0.00273 -0.00175 0.00293 -0.00041 -0.00944 125 7D-2 0.00668 -0.00075 0.01194 0.00713 -0.00575 126 8D 0 0.00077 -0.00199 0.01038 0.00356 -0.00644 127 8D+1 0.00065 0.00257 0.00388 0.00301 0.00550 128 8D-1 0.00097 0.00061 0.00588 0.00147 0.00113 129 8D+2 0.00065 -0.00034 0.00058 -0.00022 -0.00257 130 8D-2 0.00157 -0.00006 0.00317 0.00192 -0.00152 131 15 Ag 1S 0.00232 -0.00142 -0.00658 -0.00260 0.00157 132 2S -0.00204 0.00159 -0.00138 -0.00077 -0.00037 133 3S -0.00287 0.00133 -0.00759 -0.00316 -0.00004 134 4PX -0.00119 0.00089 -0.00053 -0.00029 -0.00003 135 4PY -0.00058 0.00030 -0.00045 -0.00016 -0.00011 136 4PZ 0.00008 -0.00064 -0.00049 -0.00031 -0.00052 137 5PX 0.00136 -0.00083 0.00165 0.00075 0.00021 138 5PY 0.00051 -0.00031 0.00082 0.00039 0.00014 139 5PZ -0.00015 0.00027 0.00000 0.00007 0.00030 140 6PX 0.00090 -0.00032 0.00071 0.00039 -0.00011 141 6PY -0.00007 -0.00011 0.00037 -0.00016 -0.00015 142 6PZ -0.00012 -0.00033 -0.00021 -0.00023 -0.00126 143 7D 0 -0.00864 0.00979 0.00259 0.00087 -0.00052 144 7D+1 -0.00634 -0.01986 -0.00391 -0.00419 -0.02481 145 7D-1 0.00058 -0.00783 -0.00108 -0.00128 -0.01090 146 7D+2 0.02572 -0.00738 -0.00584 0.00477 -0.00528 147 7D-2 -0.00227 -0.00725 -0.00365 -0.01076 -0.00826 148 8D 0 -0.00236 0.00267 0.00091 0.00032 -0.00017 149 8D+1 -0.00176 -0.00549 -0.00112 -0.00118 -0.00689 150 8D-1 0.00016 -0.00217 -0.00025 -0.00035 -0.00303 151 8D+2 0.00709 -0.00203 -0.00162 0.00130 -0.00147 152 8D-2 -0.00061 -0.00200 -0.00107 -0.00299 -0.00231 121 122 123 124 125 121 7D 0 0.75291 122 7D+1 0.00341 0.74582 123 7D-1 0.00105 -0.00526 0.75761 124 7D+2 0.00522 0.00188 0.00008 0.75175 125 7D-2 0.00581 -0.00076 0.00079 -0.00257 0.75152 126 8D 0 0.20892 0.00178 0.00067 0.00057 0.00076 127 8D+1 0.00215 0.20648 -0.00129 0.00062 -0.00008 128 8D-1 0.00064 -0.00135 0.20994 -0.00012 -0.00013 129 8D+2 0.00002 0.00052 -0.00025 0.20796 -0.00144 130 8D-2 0.00026 -0.00026 -0.00039 -0.00139 0.20774 131 15 Ag 1S 0.00098 0.00039 0.00036 -0.00058 -0.00048 132 2S -0.02382 -0.00718 -0.00400 0.02538 0.02310 133 3S -0.04015 -0.02088 -0.01746 0.02101 0.01201 134 4PX -0.00929 -0.00454 -0.00243 0.00936 0.01316 135 4PY -0.00373 -0.00221 0.00016 0.01014 -0.00147 136 4PZ 0.00316 -0.00694 -0.00275 -0.00252 -0.00231 137 5PX 0.01740 0.01054 0.00660 -0.01287 -0.02175 138 5PY 0.00720 0.00490 -0.00027 -0.02137 0.00825 139 5PZ -0.00565 0.01575 0.00633 0.00530 0.00425 140 6PX 0.00480 0.00297 0.00098 -0.00516 -0.00316 141 6PY 0.00254 -0.00068 0.00179 -0.00020 -0.00372 142 6PZ 0.00538 -0.00939 -0.00307 0.00238 0.00059 143 7D 0 -0.01119 -0.00933 -0.00393 0.00666 0.00618 144 7D+1 -0.00938 0.01979 0.01021 0.00508 0.00687 145 7D-1 -0.00376 0.01030 -0.00182 0.00547 -0.00087 146 7D+2 0.00753 0.00502 0.00562 0.00054 -0.02595 147 7D-2 0.00723 0.00685 -0.00054 -0.02621 0.00343 148 8D 0 -0.00041 -0.00086 -0.00029 0.00211 0.00205 149 8D+1 -0.00150 0.00235 0.00048 0.00081 0.00107 150 8D-1 -0.00059 0.00055 0.00112 0.00038 0.00035 151 8D+2 0.00192 0.00067 0.00035 -0.00146 -0.00312 152 8D-2 0.00168 0.00095 0.00019 -0.00296 -0.00119 126 127 128 129 130 126 8D 0 0.05805 127 8D+1 0.00083 0.05727 128 8D-1 0.00028 -0.00031 0.05824 129 8D+2 -0.00026 0.00013 -0.00011 0.05768 130 8D-2 -0.00018 -0.00007 -0.00022 -0.00055 0.05757 131 15 Ag 1S -0.00110 -0.00021 -0.00009 0.00129 0.00126 132 2S -0.00653 -0.00215 -0.00107 0.00751 0.00689 133 3S -0.01137 -0.00607 -0.00501 0.00595 0.00337 134 4PX -0.00144 -0.00085 -0.00045 0.00141 0.00224 135 4PY -0.00060 -0.00039 0.00007 0.00196 -0.00055 136 4PZ 0.00047 -0.00130 -0.00053 -0.00046 -0.00036 137 5PX 0.00482 0.00303 0.00186 -0.00368 -0.00612 138 5PY 0.00200 0.00140 -0.00007 -0.00597 0.00225 139 5PZ -0.00155 0.00432 0.00174 0.00149 0.00119 140 6PX 0.00133 0.00084 0.00029 -0.00139 -0.00081 141 6PY 0.00071 -0.00020 0.00051 -0.00001 -0.00103 142 6PZ 0.00152 -0.00269 -0.00089 0.00065 0.00014 143 7D 0 -0.00011 -0.00099 -0.00045 0.00118 0.00095 144 7D+1 -0.00124 0.00207 0.00036 0.00042 0.00054 145 7D-1 -0.00050 0.00048 0.00103 0.00025 0.00001 146 7D+2 0.00140 0.00090 0.00062 -0.00045 -0.00225 147 7D-2 0.00132 0.00110 0.00024 -0.00236 -0.00003 148 8D 0 0.00070 0.00020 0.00009 0.00041 0.00037 149 8D+1 -0.00005 -0.00028 -0.00054 -0.00004 -0.00007 150 8D-1 -0.00002 -0.00050 0.00073 -0.00024 0.00017 151 8D+2 0.00035 0.00006 -0.00016 -0.00060 0.00047 152 8D-2 0.00028 0.00005 0.00016 0.00051 -0.00063 131 132 133 134 135 131 15 Ag 1S 0.99062 132 2S -0.00886 0.01738 133 3S 0.01210 0.00733 0.01407 134 4PX 0.00089 0.00537 0.00270 0.99870 135 4PY 0.00035 0.00215 0.00126 0.00021 0.99827 136 4PZ -0.00016 -0.00089 0.00011 -0.00009 -0.00004 137 5PX 0.00361 -0.00589 -0.00554 0.00238 -0.00114 138 5PY 0.00144 -0.00238 -0.00235 -0.00111 0.00467 139 5PZ -0.00046 0.00108 0.00063 0.00042 0.00019 140 6PX -0.00333 -0.00085 -0.00288 -0.00135 -0.00011 141 6PY -0.00134 -0.00029 -0.00113 -0.00009 -0.00114 142 6PZ 0.00030 0.00026 0.00057 0.00005 0.00006 143 7D 0 -0.00059 -0.00404 0.02210 -0.00118 -0.00047 144 7D+1 -0.00029 -0.00123 0.01428 -0.00046 -0.00016 145 7D-1 -0.00007 -0.00040 0.00511 -0.00015 -0.00012 146 7D+2 0.00099 0.00612 -0.02932 0.00157 0.00067 147 7D-2 0.00089 0.00562 -0.02508 0.00152 0.00054 148 8D 0 0.00081 -0.00111 0.00585 -0.00042 -0.00017 149 8D+1 0.00033 -0.00037 0.00391 -0.00021 -0.00011 150 8D-1 0.00015 -0.00013 0.00136 -0.00011 0.00002 151 8D+2 -0.00096 0.00168 -0.00792 0.00044 0.00056 152 8D-2 -0.00093 0.00155 -0.00671 0.00068 -0.00014 136 137 138 139 140 136 4PZ 0.99818 137 5PX 0.00037 0.00335 138 5PY 0.00016 0.00110 0.00114 139 5PZ 0.00518 -0.00041 -0.00019 0.00061 140 6PX -0.00002 0.00114 0.00048 -0.00016 0.00090 141 6PY 0.00003 0.00045 0.00013 -0.00009 0.00030 142 6PZ -0.00092 -0.00027 -0.00013 -0.00014 -0.00009 143 7D 0 0.00006 -0.00893 -0.00357 0.00092 -0.01028 144 7D+1 -0.00001 -0.00445 -0.00161 0.00465 -0.00392 145 7D-1 0.00000 -0.00169 -0.00080 0.00185 -0.00102 146 7D+2 -0.00022 0.01246 0.00235 -0.00107 0.01595 147 7D-2 -0.00021 0.00941 0.00667 -0.00081 0.01045 148 8D 0 0.00017 -0.00237 -0.00095 0.00028 -0.00279 149 8D+1 -0.00048 -0.00121 -0.00044 0.00116 -0.00106 150 8D-1 -0.00019 -0.00046 -0.00019 0.00046 -0.00027 151 8D+2 -0.00013 0.00329 0.00073 -0.00031 0.00434 152 8D-2 -0.00013 0.00254 0.00167 -0.00022 0.00283 141 142 143 144 145 141 6PY 0.00031 142 6PZ 0.00001 0.00054 143 7D 0 -0.00413 -0.00035 0.76182 144 7D+1 -0.00048 0.01318 -0.00049 0.76114 145 7D-1 -0.00102 0.00542 -0.00019 -0.00161 0.76454 146 7D+2 -0.00012 -0.00039 0.00424 0.00154 0.00024 147 7D-2 0.01138 0.00076 0.00402 0.00115 0.00084 148 8D 0 -0.00112 -0.00010 0.20819 -0.00034 -0.00013 149 8D+1 -0.00012 0.00366 -0.00033 0.20828 -0.00041 150 8D-1 -0.00027 0.00151 -0.00014 -0.00041 0.20913 151 8D+2 -0.00006 -0.00009 0.00144 0.00067 0.00020 152 8D-2 0.00312 0.00023 0.00138 0.00051 0.00026 146 147 148 149 150 146 7D+2 0.75797 147 7D-2 -0.00321 0.75833 148 8D 0 0.00148 0.00136 0.05692 149 8D+1 0.00059 0.00042 -0.00015 0.05702 150 8D-1 0.00017 0.00024 -0.00006 -0.00010 0.05722 151 8D+2 0.20709 -0.00149 0.00047 0.00023 0.00009 152 8D-2 -0.00157 0.20730 0.00044 0.00017 0.00007 151 152 151 8D+2 0.05662 152 8D-2 -0.00061 0.05671 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07773 2 2S -0.03826 0.39098 3 3S -0.03102 0.23308 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0.00000 0.00000 1.51409 124 7D+2 0.00000 0.00000 0.00000 1.50119 125 7D-2 0.00000 0.00000 0.00000 0.00000 1.50050 126 8D 0 0.17741 0.00000 0.00000 0.00000 0.00000 127 8D+1 0.00000 0.17549 0.00000 0.00000 0.00000 128 8D-1 0.00000 0.00000 0.17820 0.00000 0.00000 129 8D+2 0.00000 0.00000 0.00000 0.17664 0.00000 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.17648 131 15 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00040 0.00006 0.00001 0.00061 0.00055 133 3S 0.00028 0.00007 0.00002 0.00018 0.00009 134 4PX -0.00001 0.00000 0.00000 -0.00001 -0.00002 135 4PY 0.00000 0.00000 0.00000 -0.00001 0.00000 136 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5PX 0.00048 0.00019 0.00007 0.00030 0.00112 138 5PY 0.00008 0.00005 0.00000 0.00110 0.00020 139 5PZ 0.00010 0.00078 0.00013 0.00006 0.00004 140 6PX -0.00002 0.00000 0.00000 -0.00004 0.00000 141 6PY 0.00000 0.00000 0.00000 0.00000 -0.00005 142 6PZ -0.00002 -0.00016 -0.00002 0.00000 0.00000 143 7D 0 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 144 7D+1 -0.00001 -0.00002 0.00000 0.00000 -0.00001 145 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+2 -0.00001 0.00000 0.00000 0.00000 -0.00008 147 7D-2 -0.00001 -0.00001 0.00000 -0.00008 0.00001 148 8D 0 0.00000 -0.00002 0.00000 -0.00007 -0.00007 149 8D+1 -0.00004 -0.00010 -0.00001 -0.00001 -0.00002 150 8D-1 -0.00001 -0.00001 0.00000 0.00000 0.00000 151 8D+2 -0.00006 -0.00001 0.00000 -0.00003 -0.00022 152 8D-2 -0.00005 -0.00002 0.00000 -0.00020 -0.00002 126 127 128 129 130 126 8D 0 0.11663 127 8D+1 0.00000 0.11544 128 8D-1 0.00000 0.00000 0.11694 129 8D+2 0.00000 0.00000 0.00000 0.11609 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.11592 131 15 Ag 1S 0.00006 0.00000 0.00000 0.00009 0.00009 132 2S 0.00085 0.00012 0.00002 0.00138 0.00127 133 3S 0.00071 0.00017 0.00006 0.00049 0.00028 134 4PX -0.00009 -0.00003 -0.00001 -0.00010 -0.00021 135 4PY -0.00002 -0.00001 0.00000 -0.00012 0.00001 136 4PZ -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 137 5PX 0.00062 0.00030 0.00011 0.00027 0.00178 138 5PY 0.00010 0.00009 0.00000 0.00209 0.00051 139 5PZ 0.00019 0.00169 0.00027 0.00010 0.00008 140 6PX -0.00004 0.00000 0.00000 -0.00011 0.00000 141 6PY -0.00001 0.00000 -0.00001 -0.00001 -0.00014 142 6PZ -0.00005 -0.00041 -0.00005 0.00001 0.00000 143 7D 0 0.00001 -0.00003 0.00000 -0.00004 -0.00003 144 7D+1 -0.00003 -0.00010 -0.00001 -0.00001 -0.00001 145 7D-1 -0.00001 -0.00001 0.00000 0.00000 0.00000 146 7D+2 -0.00004 -0.00002 -0.00001 0.00000 -0.00017 147 7D-2 -0.00004 -0.00003 0.00000 -0.00018 0.00000 148 8D 0 0.00014 0.00005 0.00001 -0.00003 -0.00003 149 8D+1 0.00001 0.00018 0.00012 0.00001 0.00002 150 8D-1 0.00000 0.00011 0.00001 0.00003 0.00000 151 8D+2 -0.00003 0.00000 0.00002 0.00002 0.00034 152 8D-2 -0.00002 0.00000 0.00000 0.00036 0.00005 131 132 133 134 135 131 15 Ag 1S 1.98200 132 2S 0.00025 0.34543 133 3S 0.00906 0.17302 0.19322 134 4PX 0.00000 0.00000 0.00000 1.99821 135 4PY 0.00000 0.00000 0.00000 0.00000 1.99623 136 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5PX 0.00000 0.00000 0.00000 0.00071 0.00000 138 5PY 0.00000 0.00000 0.00000 0.00000 0.00195 139 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 6PX 0.00000 0.00000 0.00000 -0.00027 0.00000 141 6PY 0.00000 0.00000 0.00000 0.00000 -0.00019 142 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 144 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 145 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 148 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 149 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 151 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 4PZ 1.99588 137 5PX 0.00000 0.01113 138 5PY 0.00000 0.00000 0.00324 139 5PZ 0.00220 0.00000 0.00000 0.00168 140 6PX 0.00000 0.00357 0.00000 0.00000 0.00460 141 6PY 0.00000 0.00000 0.00043 0.00000 0.00000 142 6PZ -0.00015 0.00000 0.00000 -0.00021 0.00000 143 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 144 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 145 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 146 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 148 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 149 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 150 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 151 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 6PY 0.00107 142 6PZ 0.00000 0.00127 143 7D 0 0.00000 0.00000 1.51524 144 7D+1 0.00000 0.00000 0.00000 1.51309 145 7D-1 0.00000 0.00000 0.00000 0.00000 1.51992 146 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 148 8D 0 0.00000 0.00000 0.17888 0.00000 0.00000 149 8D+1 0.00000 0.00000 0.00000 0.17891 0.00000 150 8D-1 0.00000 0.00000 0.00000 0.00000 0.17976 151 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 7D+2 1.50813 147 7D-2 0.00000 1.50867 148 8D 0 0.00000 0.00000 0.11770 149 8D+1 0.00000 0.00000 0.00000 0.11793 150 8D-1 0.00000 0.00000 0.00000 0.00000 0.11847 151 8D+2 0.17781 0.00000 0.00000 0.00000 0.00000 152 8D-2 0.00000 0.17800 0.00000 0.00000 0.00000 151 152 151 8D+2 0.11690 152 8D-2 0.00000 0.11711 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 C 1S 1.99813 0.99906 0.99906 0.00000 2 2S 0.76107 0.38053 0.38055 -0.00002 3 3S 0.47886 0.23942 0.23944 -0.00002 4 4PX 0.86363 0.43187 0.43175 0.00012 5 4PY 0.75096 0.37539 0.37556 -0.00017 6 4PZ 0.96434 0.48217 0.48217 0.00000 7 5PX 0.09103 0.04550 0.04553 -0.00003 8 5PY 0.19179 0.09584 0.09595 -0.00010 9 5PZ 0.05930 0.02954 0.02976 -0.00023 10 2 C 1S 1.99818 0.99909 0.99909 0.00000 11 2S 0.75050 0.37525 0.37525 0.00000 12 3S 0.51742 0.25871 0.25870 0.00001 13 4PX 0.94303 0.47152 0.47151 0.00001 14 4PY 0.76280 0.38143 0.38137 0.00005 15 4PZ 0.91512 0.45757 0.45755 0.00002 16 5PX 0.12736 0.06368 0.06368 0.00000 17 5PY 0.22057 0.11030 0.11027 0.00003 18 5PZ -0.06988 -0.03496 -0.03492 -0.00004 19 3 C 1S 1.99818 0.99909 0.99909 0.00000 20 2S 0.75871 0.37936 0.37936 0.00000 21 3S 0.51033 0.25516 0.25517 -0.00002 22 4PX 0.90130 0.45064 0.45066 -0.00002 23 4PY 0.71776 0.35884 0.35892 -0.00008 24 4PZ 0.97180 0.48590 0.48590 0.00000 25 5PX -0.02731 -0.01367 -0.01365 -0.00002 26 5PY 0.18561 0.09280 0.09281 -0.00001 27 5PZ 0.13359 0.06680 0.06680 0.00000 28 4 C 1S 1.99818 0.99909 0.99909 0.00000 29 2S 0.75033 0.37518 0.37515 0.00003 30 3S 0.51760 0.25880 0.25879 0.00001 31 4PX 0.92900 0.46451 0.46449 0.00002 32 4PY 0.76101 0.38054 0.38047 0.00006 33 4PZ 0.93055 0.46534 0.46521 0.00013 34 5PX 0.06153 0.03077 0.03076 0.00001 35 5PY 0.20573 0.10287 0.10286 0.00001 36 5PZ 0.01349 0.00676 0.00674 0.00002 37 5 C 1S 1.99813 0.99906 0.99906 0.00000 38 2S 0.76093 0.38046 0.38047 0.00000 39 3S 0.47657 0.23827 0.23830 -0.00003 40 4PX 0.90534 0.45264 0.45270 -0.00007 41 4PY 0.76157 0.38075 0.38081 -0.00006 42 4PZ 0.91524 0.45765 0.45760 0.00005 43 5PX 0.12184 0.06087 0.06097 -0.00010 44 5PY 0.19851 0.09923 0.09928 -0.00004 45 5PZ 0.02276 0.01152 0.01125 0.00027 46 6 N 1S 1.99872 0.99936 0.99936 0.00000 47 2S 0.85310 0.42681 0.42629 0.00052 48 3S 0.74915 0.37468 0.37447 0.00021 49 4PX 0.96452 0.48234 0.48218 0.00015 50 4PY 0.90793 0.45417 0.45376 0.00041 51 4PZ 1.11294 0.55749 0.55545 0.00204 52 5PX -0.00509 -0.00250 -0.00259 0.00009 53 5PY 0.31986 0.15991 0.15996 -0.00005 54 5PZ 0.33714 0.16822 0.16892 -0.00070 55 7 H 1S 0.51714 0.25857 0.25857 0.00000 56 2S 0.21649 0.10825 0.10824 0.00000 57 8 H 1S 0.52211 0.26106 0.26105 0.00001 58 2S 0.22823 0.11415 0.11408 0.00007 59 9 H 1S 0.51588 0.25795 0.25794 0.00001 60 2S 0.22626 0.11314 0.11312 0.00002 61 10 H 1S 0.51617 0.25810 0.25808 0.00002 62 2S 0.22695 0.11348 0.11347 0.00001 63 11 H 1S 0.52245 0.26124 0.26121 0.00003 64 2S 0.22983 0.11494 0.11489 0.00005 65 12 Ag 1S 1.98616 0.99307 0.99309 -0.00002 66 2S 0.58229 0.30673 0.27557 0.03116 67 3S 0.08852 0.05000 0.03852 0.01148 68 4PX 1.99784 0.99891 0.99893 -0.00003 69 4PY 1.99794 0.99896 0.99898 -0.00001 70 4PZ 1.99950 0.99978 0.99973 0.00005 71 5PX 0.03681 0.02045 0.01635 0.00410 72 5PY 0.02303 0.01248 0.01055 0.00193 73 5PZ 0.17122 0.09083 0.08039 0.01044 74 6PX 0.01227 0.00806 0.00421 0.00384 75 6PY 0.00383 0.00216 0.00167 0.00050 76 6PZ -0.02398 -0.01242 -0.01155 -0.00087 77 7D 0 1.65233 0.82570 0.82663 -0.00093 78 7D+1 1.67218 0.83644 0.83574 0.00069 79 7D-1 1.68596 0.84274 0.84322 -0.00047 80 7D+2 1.69630 0.84796 0.84834 -0.00039 81 7D-2 1.69721 0.84837 0.84884 -0.00046 82 8D 0 0.29369 0.14727 0.14642 0.00085 83 8D+1 0.29767 0.14903 0.14865 0.00038 84 8D-1 0.29459 0.14759 0.14700 0.00060 85 8D+2 0.29705 0.14875 0.14831 0.00044 86 8D-2 0.29714 0.14880 0.14833 0.00047 87 13 Ag 1S 1.98840 0.99419 0.99421 -0.00002 88 2S 0.65308 0.37921 0.27388 0.10533 89 3S 0.18374 0.12241 0.06133 0.06108 90 4PX 1.99769 0.99880 0.99889 -0.00009 91 4PY 1.99782 0.99888 0.99895 -0.00007 92 4PZ 1.99761 0.99880 0.99881 -0.00002 93 5PX 0.03730 0.01856 0.01874 -0.00018 94 5PY 0.02109 0.01059 0.01049 0.00010 95 5PZ 0.03312 0.01935 0.01377 0.00558 96 6PX -0.00931 -0.00611 -0.00320 -0.00292 97 6PY -0.00168 -0.00101 -0.00067 -0.00034 98 6PZ -0.00244 -0.00117 -0.00127 0.00010 99 7D 0 1.67404 0.83674 0.83730 -0.00056 100 7D+1 1.68724 0.84278 0.84446 -0.00168 101 7D-1 1.69115 0.84483 0.84632 -0.00149 102 7D+2 1.69146 0.84488 0.84657 -0.00169 103 7D-2 1.69018 0.84414 0.84604 -0.00190 104 8D 0 0.29815 0.14973 0.14842 0.00130 105 8D+1 0.30087 0.15125 0.14962 0.00163 106 8D-1 0.29955 0.15056 0.14899 0.00157 107 8D+2 0.29891 0.15026 0.14866 0.00160 108 8D-2 0.29801 0.14983 0.14818 0.00164 109 14 Ag 1S 1.98714 0.99356 0.99358 -0.00002 110 2S 0.70202 0.36590 0.33612 0.02978 111 3S 0.06178 0.00556 0.05621 -0.05065 112 4PX 1.99807 0.99919 0.99887 0.00032 113 4PY 1.99794 0.99899 0.99895 0.00003 114 4PZ 1.99775 0.99886 0.99889 -0.00003 115 5PX 0.16579 0.13744 0.02835 0.10908 116 5PY 0.04286 0.03073 0.01213 0.01860 117 5PZ 0.02755 0.01504 0.01252 0.00252 118 6PX -0.11880 -0.11801 -0.00079 -0.11722 119 6PY -0.01910 -0.01956 0.00046 -0.02002 120 6PZ -0.00286 -0.00193 -0.00092 -0.00101 121 7D 0 1.68520 0.84230 0.84290 -0.00061 122 7D+1 1.67008 0.83389 0.83619 -0.00230 123 7D-1 1.69383 0.84649 0.84733 -0.00084 124 7D+2 1.68106 0.83958 0.84148 -0.00189 125 7D-2 1.68041 0.83916 0.84125 -0.00210 126 8D 0 0.29962 0.15025 0.14936 0.00089 127 8D+1 0.30107 0.15139 0.14968 0.00171 128 8D-1 0.29882 0.14980 0.14902 0.00077 129 8D+2 0.30088 0.15119 0.14969 0.00150 130 8D-2 0.30072 0.15115 0.14957 0.00158 131 15 Ag 1S 1.99052 0.99523 0.99529 -0.00006 132 2S 0.54296 0.50435 0.03861 0.46575 133 3S 0.34815 0.32804 0.02011 0.30793 134 4PX 1.99764 0.99874 0.99889 -0.00015 135 4PY 1.99777 0.99876 0.99901 -0.00026 136 4PZ 1.99778 0.99875 0.99903 -0.00027 137 5PX 0.03520 0.02369 0.01152 0.01217 138 5PY 0.01225 0.00752 0.00473 0.00278 139 5PZ 0.00799 0.00472 0.00328 0.00144 140 6PX 0.00735 0.00535 0.00200 0.00335 141 6PY 0.00036 0.00039 -0.00003 0.00041 142 6PZ -0.00056 -0.00032 -0.00024 -0.00008 143 7D 0 1.69536 0.84467 0.85069 -0.00602 144 7D+1 1.69334 0.84329 0.85005 -0.00676 145 7D-1 1.69992 0.84664 0.85328 -0.00664 146 7D+2 1.68845 0.84143 0.84703 -0.00560 147 7D-2 1.68901 0.84163 0.84738 -0.00575 148 8D 0 0.29869 0.15256 0.14614 0.00642 149 8D+1 0.30011 0.15335 0.14676 0.00659 150 8D-1 0.29893 0.15277 0.14616 0.00661 151 8D+2 0.29944 0.15287 0.14657 0.00630 152 8D-2 0.29968 0.15301 0.14667 0.00634 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.215831 0.476029 -0.070807 -0.024252 -0.174103 0.421386 2 C 0.476029 5.024526 0.517954 -0.051284 -0.024649 -0.045677 3 C -0.070807 0.517954 4.979280 0.520313 -0.072249 -0.031337 4 C -0.024252 -0.051284 0.520313 5.028947 0.472138 -0.045358 5 C -0.174103 -0.024649 -0.072249 0.472138 5.225269 0.420546 6 N 0.421386 -0.045677 -0.031337 -0.045358 0.420546 6.455913 7 H 0.004202 -0.025197 0.331446 -0.025147 0.004343 -0.000173 8 H 0.332710 -0.034041 0.005295 -0.000671 0.004055 -0.026753 9 H -0.021480 0.323224 -0.016280 0.004091 0.000663 0.003314 10 H 0.000658 0.004137 -0.016002 0.323195 -0.021598 0.003275 11 H 0.003963 -0.000696 0.005377 -0.035139 0.333156 -0.026515 12 Ag -0.005680 0.000761 -0.002935 0.000376 -0.006943 0.114104 13 Ag 0.001059 -0.000036 -0.000080 -0.000108 -0.000666 -0.004922 14 Ag -0.000475 0.000033 0.000010 0.000337 0.001088 0.000277 15 Ag 0.000066 0.000013 -0.000004 -0.000019 -0.000158 0.000184 7 8 9 10 11 12 1 C 0.004202 0.332710 -0.021480 0.000658 0.003963 -0.005680 2 C -0.025197 -0.034041 0.323224 0.004137 -0.000696 0.000761 3 C 0.331446 0.005295 -0.016280 -0.016002 0.005377 -0.002935 4 C -0.025147 -0.000671 0.004091 0.323195 -0.035139 0.000376 5 C 0.004343 0.004055 0.000663 -0.021598 0.333156 -0.006943 6 N -0.000173 -0.026753 0.003314 0.003275 -0.026515 0.114104 7 H 0.447788 -0.000060 -0.001866 -0.001893 -0.000060 0.000261 8 H -0.000060 0.466978 0.000550 0.000002 -0.000117 0.003012 9 H -0.001866 0.000550 0.449160 -0.000081 0.000002 0.000825 10 H -0.001893 0.000002 -0.000081 0.449821 0.000641 0.000985 11 H -0.000060 -0.000117 0.000002 0.000641 0.469033 0.002968 12 Ag 0.000261 0.003012 0.000825 0.000985 0.002968 18.419727 13 Ag 0.000002 -0.001131 -0.000016 0.000039 0.000666 0.152200 14 Ag -0.000019 0.000522 0.000041 -0.000058 -0.001016 0.083848 15 Ag 0.000000 -0.000009 -0.000001 0.000004 0.000025 -0.003943 13 14 15 1 C 0.001059 -0.000475 0.000066 2 C -0.000036 0.000033 0.000013 3 C -0.000080 0.000010 -0.000004 4 C -0.000108 0.000337 -0.000019 5 C -0.000666 0.001088 -0.000158 6 N -0.004922 0.000277 0.000184 7 H 0.000002 -0.000019 0.000000 8 H -0.001131 0.000522 -0.000009 9 H -0.000016 0.000041 -0.000001 10 H 0.000039 -0.000058 0.000004 11 H 0.000666 -0.001016 0.000025 12 Ag 0.152200 0.083848 -0.003943 13 Ag 18.581233 0.119557 -0.021811 14 Ag 0.119557 18.476227 0.071433 15 Ag -0.021811 0.071433 18.854571 Mulliken atomic charges: 1 1 C -0.159108 2 C -0.165096 3 C -0.149981 4 C -0.167419 5 C -0.160892 6 N -0.238265 7 H 0.266375 8 H 0.249658 9 H 0.257853 10 H 0.256876 11 H 0.247711 12 Ag 0.240434 13 Ag 0.174013 14 Ag 0.248193 15 Ag 0.099647 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.090550 2 C 0.092757 3 C 0.116394 4 C 0.089457 5 C 0.086819 6 N -0.238265 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.240434 13 Ag 0.174013 14 Ag 0.248193 15 Ag 0.099647 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.000109 0.000221 0.000003 0.000052 0.000110 -0.000015 2 C 0.000221 0.000157 -0.000132 0.000002 -0.000062 0.000006 3 C 0.000003 -0.000132 0.000013 -0.000036 0.000039 -0.000002 4 C 0.000052 0.000002 -0.000036 0.000387 -0.000029 -0.000095 5 C 0.000110 -0.000062 0.000039 -0.000029 0.000174 -0.001011 6 N -0.000015 0.000006 -0.000002 -0.000095 -0.001011 0.008423 7 H -0.000002 0.000025 -0.000036 0.000004 -0.000009 0.000005 8 H -0.000061 -0.000020 -0.000001 -0.000002 0.000009 0.000002 9 H -0.000041 0.000021 -0.000025 -0.000001 -0.000004 0.000015 10 H -0.000002 0.000003 0.000002 0.000011 -0.000012 0.000003 11 H 0.000001 0.000002 0.000000 0.000011 0.000043 -0.000038 12 Ag -0.000806 -0.000209 0.000023 -0.000066 0.000875 -0.005104 13 Ag -0.000033 -0.000025 0.000004 -0.000015 0.000225 -0.001657 14 Ag 0.000194 0.000096 -0.000007 0.000060 -0.000175 0.001744 15 Ag 0.000041 0.000007 -0.000003 0.000016 -0.000163 0.000394 7 8 9 10 11 12 1 C -0.000002 -0.000061 -0.000041 -0.000002 0.000001 -0.000806 2 C 0.000025 -0.000020 0.000021 0.000003 0.000002 -0.000209 3 C -0.000036 -0.000001 -0.000025 0.000002 0.000000 0.000023 4 C 0.000004 -0.000002 -0.000001 0.000011 0.000011 -0.000066 5 C -0.000009 0.000009 -0.000004 -0.000012 0.000043 0.000875 6 N 0.000005 0.000002 0.000015 0.000003 -0.000038 -0.005104 7 H 0.000019 0.000000 0.000003 0.000001 0.000000 0.000001 8 H 0.000000 0.000013 0.000002 0.000000 0.000000 0.000135 9 H 0.000003 0.000002 0.000056 0.000000 0.000000 0.000015 10 H 0.000001 0.000000 0.000000 0.000025 -0.000001 0.000003 11 H 0.000000 0.000000 0.000000 -0.000001 0.000069 0.000019 12 Ag 0.000001 0.000135 0.000015 0.000003 0.000019 0.053249 13 Ag 0.000000 0.000045 0.000002 0.000002 0.000022 0.049798 14 Ag -0.000002 -0.000048 -0.000010 -0.000005 -0.000034 -0.022249 15 Ag 0.000000 -0.000002 0.000000 -0.000002 -0.000004 -0.011940 13 14 15 1 C -0.000033 0.000194 0.000041 2 C -0.000025 0.000096 0.000007 3 C 0.000004 -0.000007 -0.000003 4 C -0.000015 0.000060 0.000016 5 C 0.000225 -0.000175 -0.000163 6 N -0.001657 0.001744 0.000394 7 H 0.000000 -0.000002 0.000000 8 H 0.000045 -0.000048 -0.000002 9 H 0.000002 -0.000010 0.000000 10 H 0.000002 -0.000005 -0.000002 11 H 0.000022 -0.000034 -0.000004 12 Ag 0.049798 -0.022249 -0.011940 13 Ag 0.182894 -0.033482 -0.028820 14 Ag -0.033482 0.003403 0.020613 15 Ag -0.028820 0.020613 0.814379 Mulliken atomic spin densities: 1 1 C -0.000448 2 C 0.000090 3 C -0.000159 4 C 0.000298 5 C 0.000007 6 N 0.002669 7 H 0.000008 8 H 0.000072 9 H 0.000032 10 H 0.000028 11 H 0.000089 12 Ag 0.063744 13 Ag 0.168959 14 Ag -0.029904 15 Ag 0.794515 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 10559.1226 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 13.0568 Y= 0.2991 Z= -12.3306 Tot= 17.9614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1719 YY= -107.0232 ZZ= -18.6961 XY= 8.3910 XZ= -53.2590 YZ= 0.0265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.7919 YY= -54.0595 ZZ= 34.2676 XY= 8.3910 XZ= -53.2590 YZ= 0.0265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -385.6136 YYY= 13.3722 ZZZ= 493.1611 XYY= -268.9980 XXY= 83.7042 XXZ= -28.9428 XZZ= 22.6681 YZZ= 0.4917 YYZ= 278.4117 XYZ= -64.3695 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4013.2381 YYYY= -432.7730 ZZZZ= -7315.9786 XXXY= 296.1529 XXXZ= 1069.5294 YYYX= -241.1216 YYYZ= -17.7375 ZZZX= 1792.9933 ZZZY= 55.3032 XXYY= -1136.2469 XXZZ= -1009.4272 YYZZ= -1592.4218 XXYZ= -468.3452 YYXZ= 1011.0462 ZZXY= 213.8976 N-N= 8.625306470656D+02 E-N=-3.538509417775D+03 KE= 4.628095786066D+02 Orbital energies and kinetic energies (alpha): 1 2 54 O -0.43831 3.35919 55 O -0.42059 1.74250 56 O -0.40563 2.41745 57 O -0.40044 1.16317 58 O -0.37105 0.70985 59 O -0.32709 0.48362 60 V -0.21169 0.52246 61 V -0.19099 0.63362 62 V -0.17344 1.48004 63 V -0.15800 0.34788 64 V -0.15000 1.37392 Orbital energies and kinetic energies (beta): 1 2 54 O -0.43764 3.35290 55 O -0.42043 1.76157 56 O -0.40494 2.44571 57 O -0.40044 1.16327 58 O -0.36192 0.66348 59 V -0.27373 0.44992 60 V -0.20567 0.52966 61 V -0.18499 0.62230 62 V -0.17311 1.49374 63 V -0.15434 0.33152 64 V -0.14997 1.37396 Total kinetic energy from orbitals= 4.628095786066D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00014 -0.16185 -0.05775 -0.05399 2 C(13) -0.00001 -0.00854 -0.00305 -0.00285 3 C(13) -0.00001 -0.01405 -0.00501 -0.00469 4 C(13) 0.00016 0.18425 0.06575 0.06146 5 C(13) 0.00002 0.02106 0.00751 0.00702 6 N(14) 0.00543 1.75459 0.62608 0.58527 7 H(1) 0.00000 0.01314 0.00469 0.00438 8 H(1) 0.00000 0.01002 0.00358 0.00334 9 H(1) 0.00001 0.05916 0.02111 0.01973 10 H(1) 0.00002 0.06836 0.02439 0.02280 11 H(1) 0.00003 0.13308 0.04749 0.04439 12 Ag(107 0.00000 -0.00067 -0.00024 -0.00022 13 Ag(107 0.00002 -0.00319 -0.00114 -0.00107 14 Ag(107 0.00001 -0.00140 -0.00050 -0.00047 15 Ag(107 0.00012 -0.02155 -0.00769 -0.00719 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000475 -0.001019 0.000544 2 Atom -0.000080 -0.000254 0.000334 3 Atom -0.000074 -0.000397 0.000471 4 Atom -0.000368 -0.000395 0.000762 5 Atom -0.000311 -0.000819 0.001129 6 Atom -0.003965 -0.003135 0.007100 7 Atom -0.000078 -0.000187 0.000265 8 Atom 0.000130 -0.000570 0.000440 9 Atom 0.000021 -0.000219 0.000199 10 Atom -0.000186 -0.000290 0.000476 11 Atom -0.000247 -0.000645 0.000892 12 Atom -0.003898 -0.003496 0.007394 13 Atom -0.007334 -0.006082 0.013416 14 Atom 0.024343 -0.007564 -0.016779 15 Atom 0.035445 -0.014080 -0.021365 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000006 -0.000540 0.000192 2 Atom 0.000040 -0.000410 0.000050 3 Atom -0.000067 -0.000252 -0.000002 4 Atom 0.000108 -0.000264 -0.000053 5 Atom -0.000200 -0.000018 -0.000479 6 Atom 0.000288 -0.001448 0.002325 7 Atom 0.000009 -0.000179 0.000000 8 Atom -0.000178 -0.000771 0.000300 9 Atom -0.000031 -0.000306 0.000069 10 Atom 0.000039 -0.000122 -0.000106 11 Atom 0.000198 -0.000290 -0.000419 12 Atom 0.001335 0.007350 0.004922 13 Atom 0.000899 0.004333 0.005537 14 Atom 0.014644 -0.004617 -0.002449 15 Atom 0.023126 -0.008171 -0.003221 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.140 -0.050 -0.047 -0.0436 0.9900 -0.1345 1 C(13) Bbb 0.0000 -0.002 -0.001 -0.001 0.7350 0.1229 0.6669 Bcc 0.0011 0.142 0.051 0.047 -0.6767 0.0698 0.7329 Baa -0.0004 -0.049 -0.017 -0.016 0.7411 -0.4807 0.4687 2 C(13) Bbb -0.0002 -0.030 -0.011 -0.010 0.4220 0.8765 0.2317 Bcc 0.0006 0.079 0.028 0.026 -0.5222 0.0260 0.8524 Baa -0.0004 -0.056 -0.020 -0.019 0.2439 0.9671 0.0716 3 C(13) Bbb -0.0002 -0.021 -0.007 -0.007 0.8981 -0.2531 0.3596 Bcc 0.0006 0.076 0.027 0.026 -0.3659 0.0234 0.9304 Baa -0.0005 -0.068 -0.024 -0.023 0.7459 -0.6537 0.1276 4 C(13) Bbb -0.0003 -0.043 -0.015 -0.014 0.6285 0.7542 0.1902 Bcc 0.0008 0.111 0.040 0.037 -0.2206 -0.0617 0.9734 Baa -0.0010 -0.133 -0.047 -0.044 0.2817 0.9354 0.2139 5 C(13) Bbb -0.0003 -0.034 -0.012 -0.011 0.9593 -0.2703 -0.0814 Bcc 0.0012 0.167 0.059 0.056 0.0184 -0.2281 0.9735 Baa -0.0045 -0.174 -0.062 -0.058 0.8262 -0.5237 0.2079 6 N(14) Bbb -0.0032 -0.125 -0.045 -0.042 0.5516 0.8270 -0.1086 Bcc 0.0078 0.299 0.107 0.100 -0.1151 0.2044 0.9721 Baa -0.0002 -0.101 -0.036 -0.034 -0.2199 0.9717 -0.0859 7 H(1) Bbb -0.0002 -0.082 -0.029 -0.027 0.8932 0.2360 0.3828 Bcc 0.0003 0.182 0.065 0.061 -0.3922 -0.0074 0.9198 Baa -0.0007 -0.350 -0.125 -0.117 -0.1241 0.9315 -0.3418 8 H(1) Bbb -0.0005 -0.258 -0.092 -0.086 0.7778 0.3052 0.5495 Bcc 0.0011 0.609 0.217 0.203 -0.6162 0.1977 0.7624 Baa -0.0002 -0.127 -0.045 -0.042 -0.3494 0.8561 -0.3809 9 H(1) Bbb -0.0002 -0.106 -0.038 -0.035 0.7245 0.5046 0.4696 Bcc 0.0004 0.233 0.083 0.078 -0.5942 0.1119 0.7965 Baa -0.0003 -0.165 -0.059 -0.055 -0.2106 0.9726 0.0989 10 H(1) Bbb -0.0002 -0.109 -0.039 -0.036 0.9612 0.1876 0.2022 Bcc 0.0005 0.274 0.098 0.091 -0.1781 -0.1376 0.9743 Baa -0.0008 -0.417 -0.149 -0.139 -0.2465 0.9494 0.1948 11 H(1) Bbb -0.0003 -0.160 -0.057 -0.053 0.9383 0.1835 0.2931 Bcc 0.0011 0.577 0.206 0.192 -0.2426 -0.2550 0.9360 Baa -0.0078 0.170 0.061 0.057 0.8142 0.3079 -0.4923 12 Ag(107 Bbb -0.0047 0.103 0.037 0.034 -0.4123 0.9036 -0.1168 Bcc 0.0126 -0.273 -0.097 -0.091 0.4089 0.2980 0.8625 Baa -0.0083 0.179 0.064 0.060 0.9337 0.2546 -0.2517 13 Ag(107 Bbb -0.0075 0.162 0.058 0.054 -0.3046 0.9344 -0.1846 Bcc 0.0157 -0.341 -0.122 -0.114 0.1882 0.2490 0.9500 Baa -0.0174 0.378 0.135 0.126 0.0482 0.1725 0.9838 14 Ag(107 Bbb -0.0132 0.286 0.102 0.095 -0.3750 0.9160 -0.1423 Bcc 0.0306 -0.664 -0.237 -0.222 0.9258 0.3621 -0.1089 Baa -0.0232 0.503 0.180 0.168 -0.3671 0.9302 -0.0018 15 Ag(107 Bbb -0.0225 0.489 0.174 0.163 0.1201 0.0493 0.9915 Bcc 0.0457 -0.992 -0.354 -0.331 0.9224 0.3637 -0.1298 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 8 17:54:22 2008, MaxMem= 6291456 cpu: 2.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2516 LenP2D= 11246. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 17:54:34 2008, MaxMem= 6291456 cpu: 11.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 17:54:34 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 17:55:53 2008, MaxMem= 6291456 cpu: 78.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.13694474D+00 1.17666773D-01-4.85121288D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000754772 -0.000883658 -0.001736963 2 6 -0.000502159 0.000089055 0.000147489 3 6 -0.000120811 0.000203260 -0.000233325 4 6 -0.000291068 -0.000154815 -0.000541963 5 6 0.004202570 -0.001700867 0.002917986 6 7 -0.003598672 0.001808344 -0.001671924 7 1 -0.000050289 0.000009696 0.000012668 8 1 0.000129206 0.000401602 -0.000075677 9 1 0.000124428 0.000050048 0.000290246 10 1 0.000079268 -0.000074479 -0.000000344 11 1 -0.000299881 0.000493495 -0.000473607 12 47 -0.001371575 -0.000247383 0.003732384 13 47 0.000372788 -0.000109895 -0.000850518 14 47 0.001609605 0.000494302 -0.001632864 15 47 -0.001038181 -0.000378704 0.000116411 ------------------------------------------------------------------- Cartesian Forces: Max 0.004202570 RMS 0.001313091 Leave Link 716 at Sun Jun 8 17:55:53 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003512886 RMS 0.000672726 Search for a local minimum. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00248 0.01777 0.01990 0.02006 0.02017 Eigenvalues --- 0.02027 0.02065 0.02098 0.02123 0.02171 Eigenvalues --- 0.05527 0.06830 0.07437 0.08121 0.09035 Eigenvalues --- 0.10092 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22001 0.23508 0.24989 Eigenvalues --- 0.25000 0.25000 0.25000 0.35296 0.35334 Eigenvalues --- 0.35399 0.35419 0.35423 0.41142 0.41949 Eigenvalues --- 0.44564 0.45189 0.50077 0.518491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.23334102D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04508266 RMS(Int)= 0.00058237 Iteration 2 RMS(Cart)= 0.00079939 RMS(Int)= 0.00010360 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00010360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64827 0.00041 0.00000 0.00077 0.00077 2.64905 R2 2.58343 -0.00141 0.00000 -0.00267 -0.00269 2.58074 R3 2.05001 0.00004 0.00000 0.00011 0.00011 2.05012 R4 2.66117 0.00030 0.00000 0.00047 0.00049 2.66166 R5 2.05033 -0.00002 0.00000 -0.00005 -0.00005 2.05028 R6 2.65818 0.00055 0.00000 0.00116 0.00117 2.65935 R7 2.05196 0.00002 0.00000 0.00006 0.00006 2.05202 R8 2.65359 -0.00062 0.00000 -0.00123 -0.00123 2.65236 R9 2.04993 0.00007 0.00000 0.00021 0.00021 2.05014 R10 2.56814 0.00351 0.00000 0.00672 0.00679 2.57493 R11 2.05136 -0.00026 0.00000 -0.00074 -0.00074 2.05062 R12 4.24400 -0.00136 0.00000 -0.01340 -0.01346 4.23054 R13 5.16972 0.00098 0.00000 0.01020 0.01026 5.17998 R14 5.25898 0.00175 0.00000 0.02457 0.02465 5.28364 R15 5.17681 -0.00047 0.00000 -0.00418 -0.00433 5.17248 R16 5.31083 -0.00110 0.00000 -0.01602 -0.01602 5.29480 A1 2.13264 -0.00044 0.00000 -0.00204 -0.00207 2.13057 A2 2.11062 0.00025 0.00000 0.00124 0.00124 2.11186 A3 2.03989 0.00019 0.00000 0.00086 0.00086 2.04076 A4 2.07847 -0.00004 0.00000 -0.00081 -0.00081 2.07766 A5 2.08520 0.00034 0.00000 0.00241 0.00241 2.08760 A6 2.11952 -0.00030 0.00000 -0.00160 -0.00160 2.11792 A7 2.07254 0.00066 0.00000 0.00251 0.00253 2.07507 A8 2.10511 -0.00037 0.00000 -0.00154 -0.00154 2.10357 A9 2.10553 -0.00028 0.00000 -0.00098 -0.00098 2.10455 A10 2.07631 -0.00004 0.00000 0.00011 0.00011 2.07642 A11 2.11798 0.00009 0.00000 0.00040 0.00040 2.11838 A12 2.08889 -0.00005 0.00000 -0.00050 -0.00050 2.08839 A13 2.13668 -0.00117 0.00000 -0.00443 -0.00446 2.13222 A14 2.10113 0.00118 0.00000 0.00594 0.00596 2.10709 A15 2.04534 -0.00001 0.00000 -0.00150 -0.00149 2.04385 A16 2.06972 0.00103 0.00000 0.00467 0.00471 2.07443 A17 2.10555 -0.00089 0.00000 -0.00386 -0.00376 2.10179 A18 2.10754 -0.00014 0.00000 -0.00054 -0.00073 2.10681 A19 2.51420 0.00102 0.00000 0.00560 0.00490 2.51911 A20 2.46490 0.00000 0.00000 -0.00225 -0.00232 2.46259 A21 2.75459 -0.00006 0.00000 -0.00250 -0.00256 2.75203 A22 3.21920 0.00002 0.00000 -0.00129 -0.00123 3.21796 A23 3.25075 -0.00017 0.00000 -0.00124 -0.00157 3.24919 A24 1.78020 0.00021 0.00000 0.00138 0.00121 1.78142 D1 0.00260 -0.00007 0.00000 -0.00317 -0.00317 -0.00057 D2 -3.13697 -0.00009 0.00000 -0.00432 -0.00432 -3.14129 D3 3.13542 0.00012 0.00000 0.00566 0.00567 3.14109 D4 -0.00415 0.00010 0.00000 0.00452 0.00452 0.00037 D5 0.00086 0.00000 0.00000 0.00046 0.00045 0.00132 D6 -3.11148 -0.00020 0.00000 -0.00986 -0.00986 -3.12133 D7 -3.13230 -0.00018 0.00000 -0.00804 -0.00804 -3.14034 D8 0.03855 -0.00039 0.00000 -0.01836 -0.01836 0.02019 D9 -0.00261 0.00004 0.00000 0.00188 0.00188 -0.00073 D10 3.14077 0.00003 0.00000 0.00161 0.00161 -3.14080 D11 3.13692 0.00007 0.00000 0.00305 0.00305 3.13997 D12 -0.00288 0.00006 0.00000 0.00278 0.00278 -0.00010 D13 -0.00065 0.00004 0.00000 0.00189 0.00190 0.00125 D14 -3.13828 -0.00002 0.00000 -0.00060 -0.00059 -3.13887 D15 3.13915 0.00005 0.00000 0.00216 0.00217 3.14132 D16 0.00152 -0.00001 0.00000 -0.00033 -0.00032 0.00120 D17 0.00427 -0.00011 0.00000 -0.00480 -0.00479 -0.00052 D18 -3.12857 -0.00015 0.00000 -0.00658 -0.00658 -3.13515 D19 -3.14122 -0.00005 0.00000 -0.00235 -0.00234 3.13962 D20 0.00913 -0.00009 0.00000 -0.00413 -0.00413 0.00500 D21 -0.00436 0.00009 0.00000 0.00359 0.00359 -0.00076 D22 3.10795 0.00028 0.00000 0.01387 0.01388 3.12183 D23 3.12874 0.00013 0.00000 0.00536 0.00536 3.13410 D24 -0.04214 0.00032 0.00000 0.01564 0.01565 -0.02649 D25 2.34581 -0.00018 0.00000 -0.08079 -0.08080 2.26501 D26 -0.76589 -0.00041 0.00000 -0.09142 -0.09139 -0.85729 D27 0.06755 -0.00015 0.00000 0.04187 0.04184 0.10940 Item Value Threshold Converged? Maximum Force 0.003513 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.165079 0.001800 NO RMS Displacement 0.045228 0.001200 NO Predicted change in Energy=-1.139594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 17:55:55 2008, MaxMem= 6291456 cpu: 2.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210769 0.270727 -0.076905 2 6 0 -0.080784 0.454626 1.281870 3 6 0 0.902525 0.141868 2.240580 4 6 0 2.147617 -0.346749 1.803087 5 6 0 2.370053 -0.505209 0.426346 6 7 0 1.419542 -0.202001 -0.501695 7 1 0 0.702212 0.274384 3.299569 8 1 0 -0.523135 0.500909 -0.841992 9 1 0 -1.054723 0.832467 1.574822 10 1 0 2.932789 -0.602660 2.506648 11 1 0 3.317300 -0.885321 0.057877 12 47 0 1.839785 -0.437963 -2.687908 13 47 0 1.297160 -1.112035 -5.288862 14 47 0 3.665306 0.139551 -4.725419 15 47 0 6.208856 1.244517 -5.125407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401817 0.000000 3 C 2.421956 1.408489 0.000000 4 C 2.768940 2.424798 1.407268 0.000000 5 C 2.349010 2.767636 2.421527 1.403567 0.000000 6 N 1.365669 2.421413 2.811695 2.421377 1.362596 7 H 3.412053 2.171792 1.085884 2.171282 3.412458 8 H 1.084876 2.169932 3.415211 3.853295 3.315342 9 H 2.155278 1.084962 2.179674 3.420181 3.851943 10 H 3.853174 3.420462 2.178781 1.084889 2.157273 11 H 3.317401 3.852349 3.413276 2.168865 1.085141 12 Ag 3.158049 4.499382 5.050214 4.502457 3.159792 13 Ag 5.500616 6.894032 7.643331 7.183640 5.846618 14 Ag 5.793075 7.086606 7.493872 6.720213 5.351082 15 Ag 7.900170 9.013140 9.144985 8.187174 6.972798 6 7 8 9 10 6 N 0.000000 7 H 3.897578 0.000000 8 H 2.093772 4.324964 0.000000 9 H 3.391760 2.524486 2.496699 0.000000 10 H 3.391250 2.524560 4.937071 4.339141 0.000000 11 H 2.093211 4.323444 4.180950 4.936244 2.494840 12 Ag 2.238707 6.136073 3.142018 5.306886 5.310857 13 Ag 4.874434 8.719935 5.068503 7.511498 7.981524 14 Ag 4.795827 8.555615 5.723166 7.902649 7.306864 15 Ag 6.812390 10.111603 8.013757 9.890522 8.508404 11 12 13 14 15 11 H 0.000000 12 Ag 3.150003 0.000000 13 Ag 5.720138 2.741127 0.000000 14 Ag 4.904222 2.795980 2.737161 0.000000 15 Ag 6.305849 5.278344 5.450212 2.801889 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3718560 0.1489605 0.1083719 Leave Link 202 at Sun Jun 8 17:55:57 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 862.4297176304 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 17:55:58 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2517 LenP2D= 11248. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 164350 NUsed= 168701 NTot= 168717 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 17:56:06 2008, MaxMem= 6291456 cpu: 8.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 17:56:08 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6070.85988418784 Leave Link 401 at Sun Jun 8 17:56:31 2008, MaxMem= 6291456 cpu: 23.3 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168700 words used for storage of precomputed grid. IEnd= 270653 IEndB= 270653 NGot= 6291456 MDV= 6063204 LenX= 6063204 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.227326796799 DIIS: error= 2.52D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.227326796799 IErMin= 1 ErrMin= 2.52D-03 ErrMax= 2.52D-03 EMaxC= 1.00D-01 BMatC= 1.99D-03 BMatP= 1.99D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.52D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 GapD= 0.088 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.57D-04 MaxDP=7.03D-03 OVMax= 1.19D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.78D-04 CP: 1.00D+00 E= -831.227974338409 Delta-E= -0.000647541609 Rises=F Damp=T DIIS: error= 1.44D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.227974338409 IErMin= 2 ErrMin= 1.44D-03 ErrMax= 1.44D-03 EMaxC= 1.00D-01 BMatC= 5.88D-04 BMatP= 1.99D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02 Coeff-Com: -0.117D+01 0.217D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.115D+01 0.215D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.16D-04 MaxDP=4.25D-03 DE=-6.48D-04 OVMax= 1.90D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.22D-05 CP: 1.00D+00 2.17D+00 E= -831.228695983309 Delta-E= -0.000721644901 Rises=F Damp=F DIIS: error= 2.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.228695983309 IErMin= 3 ErrMin= 2.08D-04 ErrMax= 2.08D-04 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 5.88D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03 Coeff-Com: -0.587D+00 0.108D+01 0.509D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.586D+00 0.108D+01 0.510D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=6.10D-04 DE=-7.22D-04 OVMax= 1.29D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.89D-05 CP: 1.00D+00 2.19D+00 7.61D-01 E= -831.228699876838 Delta-E= -0.000003893529 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.228699876838 IErMin= 4 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 3.51D-06 BMatP= 1.51D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.944D-01 0.170D+00 0.325D+00 0.599D+00 Coeff-En: 0.000D+00 0.000D+00 0.195D+00 0.805D+00 Coeff: -0.943D-01 0.170D+00 0.325D+00 0.600D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.81D-06 MaxDP=2.31D-04 DE=-3.89D-06 OVMax= 4.73D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.30D-06 CP: 1.00D+00 2.19D+00 7.73D-01 6.81D-01 E= -831.228700903149 Delta-E= -0.000001026311 Rises=F Damp=F DIIS: error= 2.83D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.228700903149 IErMin= 5 ErrMin= 2.83D-05 ErrMax= 2.83D-05 EMaxC= 1.00D-01 BMatC= 2.06D-07 BMatP= 3.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.207D-01 0.136D+00 0.310D+00 0.545D+00 Coeff: -0.123D-01 0.207D-01 0.136D+00 0.310D+00 0.545D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=7.91D-05 DE=-1.03D-06 OVMax= 1.28D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.97D-06 CP: 1.00D+00 2.19D+00 7.90D-01 6.93D-01 7.97D-01 E= -831.228700955078 Delta-E= -0.000000051930 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.228700955078 IErMin= 6 ErrMin= 1.52D-05 ErrMax= 1.52D-05 EMaxC= 1.00D-01 BMatC= 5.74D-08 BMatP= 2.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-01-0.198D-01 0.280D-01 0.923D-01 0.363D+00 0.526D+00 Coeff: 0.104D-01-0.198D-01 0.280D-01 0.923D-01 0.363D+00 0.526D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=3.84D-05 DE=-5.19D-08 OVMax= 5.86D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.64D-07 CP: 1.00D+00 2.19D+00 7.97D-01 7.04D-01 7.78D-01 CP: 7.11D-01 E= -831.228700970789 Delta-E= -0.000000015711 Rises=F Damp=F DIIS: error= 2.91D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.228700970789 IErMin= 7 ErrMin= 2.91D-06 ErrMax= 2.91D-06 EMaxC= 1.00D-01 BMatC= 4.08D-09 BMatP= 5.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-02-0.126D-01-0.940D-03 0.133D-01 0.120D+00 0.280D+00 Coeff-Com: 0.594D+00 Coeff: 0.676D-02-0.126D-01-0.940D-03 0.133D-01 0.120D+00 0.280D+00 Coeff: 0.594D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.00D-07 MaxDP=7.29D-06 DE=-1.57D-08 OVMax= 2.69D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.57D-07 CP: 1.00D+00 2.19D+00 7.97D-01 7.07D-01 8.03D-01 CP: 7.45D-01 7.45D-01 E= -831.228700972355 Delta-E= -0.000000001566 Rises=F Damp=F DIIS: error= 6.99D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.228700972355 IErMin= 8 ErrMin= 6.99D-07 ErrMax= 6.99D-07 EMaxC= 1.00D-01 BMatC= 5.07D-10 BMatP= 4.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-02-0.555D-02-0.331D-02-0.759D-03 0.366D-01 0.114D+00 Coeff-Com: 0.335D+00 0.521D+00 Coeff: 0.300D-02-0.555D-02-0.331D-02-0.759D-03 0.366D-01 0.114D+00 Coeff: 0.335D+00 0.521D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=3.19D-06 DE=-1.57D-09 OVMax= 6.18D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 2.19D+00 7.97D-01 7.07D-01 8.08D-01 CP: 7.50D-01 7.55D-01 8.97D-01 E= -831.228700972422 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.228700972422 IErMin= 9 ErrMin= 1.68D-07 ErrMax= 1.68D-07 EMaxC= 1.00D-01 BMatC= 1.70D-11 BMatP= 5.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-03 0.724D-03-0.432D-03-0.184D-02-0.106D-01-0.200D-01 Coeff-Com: -0.854D-02 0.104D+00 0.937D+00 Coeff: -0.382D-03 0.724D-03-0.432D-03-0.184D-02-0.106D-01-0.200D-01 Coeff: -0.854D-02 0.104D+00 0.937D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.62D-08 MaxDP=2.40D-06 DE=-6.75D-11 OVMax= 4.48D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.83D-08 CP: 1.00D+00 2.19D+00 7.97D-01 7.08D-01 8.10D-01 CP: 7.55D-01 7.81D-01 1.03D+00 1.17D+00 E= -831.228700973603 Delta-E= -0.000000001181 Rises=F Damp=F DIIS: error= 9.14D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.228700973603 IErMin=10 ErrMin= 9.14D-08 ErrMax= 9.14D-08 EMaxC= 1.00D-01 BMatC= 5.80D-12 BMatP= 1.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-03 0.101D-02 0.166D-03-0.837D-03-0.972D-02-0.235D-01 Coeff-Com: -0.429D-01-0.949D-02 0.479D+00 0.606D+00 Coeff: -0.541D-03 0.101D-02 0.166D-03-0.837D-03-0.972D-02-0.235D-01 Coeff: -0.429D-01-0.949D-02 0.479D+00 0.606D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=6.15D-07 DE=-1.18D-09 OVMax= 1.32D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 2.19D+00 7.97D-01 7.08D-01 8.09D-01 CP: 7.58D-01 7.91D-01 1.06D+00 1.24D+00 9.19D-01 E= -831.228700973239 Delta-E= 0.000000000364 Rises=F Damp=F DIIS: error= 3.20D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -831.228700973603 IErMin=11 ErrMin= 3.20D-08 ErrMax= 3.20D-08 EMaxC= 1.00D-01 BMatC= 4.14D-13 BMatP= 5.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-03 0.277D-03 0.125D-03-0.708D-04-0.228D-02-0.605D-02 Coeff-Com: -0.144D-01-0.155D-01 0.488D-01 0.209D+00 0.780D+00 Coeff: -0.149D-03 0.277D-03 0.125D-03-0.708D-04-0.228D-02-0.605D-02 Coeff: -0.144D-01-0.155D-01 0.488D-01 0.209D+00 0.780D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.30D-09 MaxDP=2.40D-07 DE= 3.64D-10 OVMax= 8.37D-07 SCF Done: E(UB+HF-LYP) = -831.228700973 A.U. after 11 cycles Convg = 0.7299D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.628009734772D+02 PE=-3.538303262788D+03 EE= 1.381843870707D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 18:04:19 2008, MaxMem= 6291456 cpu: 465.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2517 LenP2D= 11248. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 18:04:30 2008, MaxMem= 6291456 cpu: 11.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 18:04:30 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 18:05:49 2008, MaxMem= 6291456 cpu: 78.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.11504810D+00 1.36261913D-01-4.84135571D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000901839 -0.000235430 -0.000723824 2 6 -0.000031061 -0.000067168 0.000536943 3 6 -0.000387195 0.000103046 -0.000285880 4 6 -0.000003355 0.000013257 -0.000529724 5 6 0.000762229 -0.000773892 0.001309880 6 7 -0.000819460 0.000751774 -0.000774407 7 1 -0.000000539 0.000001386 0.000023782 8 1 0.000036254 0.000052687 0.000002357 9 1 0.000048847 -0.000015924 0.000139964 10 1 -0.000034884 0.000017652 0.000080194 11 1 -0.000157223 0.000235079 -0.000285870 12 47 -0.000898324 0.000059534 0.001962728 13 47 0.000363878 -0.000134221 -0.000513686 14 47 0.000844758 0.000241636 -0.001009561 15 47 -0.000625761 -0.000249415 0.000067104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001962728 RMS 0.000566956 Leave Link 716 at Sun Jun 8 18:05:49 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001063042 RMS 0.000294158 Search for a local minimum. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.46D+00 RLast= 1.39D-01 DXMaxT set to 4.16D-01 Eigenvalues --- 0.00205 0.01676 0.01983 0.01995 0.02016 Eigenvalues --- 0.02028 0.02035 0.02093 0.02122 0.02173 Eigenvalues --- 0.05247 0.05809 0.07045 0.08121 0.08732 Eigenvalues --- 0.09893 0.15774 0.16000 0.16000 0.16000 Eigenvalues --- 0.16039 0.21934 0.22003 0.23887 0.24989 Eigenvalues --- 0.24999 0.25000 0.25523 0.35296 0.35321 Eigenvalues --- 0.35398 0.35420 0.35424 0.41171 0.42050 Eigenvalues --- 0.44361 0.45205 0.49741 0.528611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.78864244D-05. Quartic linear search produced a step of 0.93746. Iteration 1 RMS(Cart)= 0.05914284 RMS(Int)= 0.00102172 Iteration 2 RMS(Cart)= 0.00141750 RMS(Int)= 0.00024586 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00024586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64905 0.00041 0.00073 0.00114 0.00187 2.65092 R2 2.58074 -0.00079 -0.00252 -0.00102 -0.00356 2.57718 R3 2.05012 -0.00001 0.00011 -0.00016 -0.00006 2.05006 R4 2.66166 -0.00041 0.00046 -0.00219 -0.00170 2.65996 R5 2.05028 -0.00001 -0.00004 -0.00003 -0.00008 2.05020 R6 2.65935 0.00014 0.00110 -0.00028 0.00084 2.66019 R7 2.05202 0.00002 0.00006 0.00008 0.00014 2.05216 R8 2.65236 -0.00037 -0.00116 -0.00065 -0.00182 2.65054 R9 2.05014 0.00002 0.00020 -0.00003 0.00017 2.05031 R10 2.57493 0.00081 0.00637 -0.00193 0.00461 2.57954 R11 2.05062 -0.00012 -0.00070 -0.00013 -0.00082 2.04980 R12 4.23054 -0.00055 -0.01261 -0.00049 -0.01323 4.21731 R13 5.17998 0.00063 0.00962 0.00550 0.01524 5.19522 R14 5.28364 0.00106 0.02311 0.01077 0.03409 5.31772 R15 5.17248 -0.00042 -0.00405 -0.00487 -0.00926 5.16322 R16 5.29480 -0.00066 -0.01502 -0.00715 -0.02217 5.27264 A1 2.13057 0.00006 -0.00194 0.00191 -0.00009 2.13048 A2 2.11186 -0.00002 0.00116 -0.00101 0.00016 2.11202 A3 2.04076 -0.00004 0.00081 -0.00090 -0.00008 2.04068 A4 2.07766 -0.00007 -0.00076 -0.00030 -0.00104 2.07662 A5 2.08760 0.00019 0.00226 0.00055 0.00280 2.09041 A6 2.11792 -0.00012 -0.00150 -0.00025 -0.00176 2.11616 A7 2.07507 0.00010 0.00237 -0.00109 0.00132 2.07639 A8 2.10357 -0.00005 -0.00145 0.00083 -0.00064 2.10293 A9 2.10455 -0.00006 -0.00092 0.00026 -0.00068 2.10386 A10 2.07642 0.00005 0.00010 0.00046 0.00055 2.07698 A11 2.11838 -0.00011 0.00037 -0.00159 -0.00122 2.11716 A12 2.08839 0.00006 -0.00047 0.00112 0.00066 2.08904 A13 2.13222 -0.00021 -0.00418 0.00171 -0.00254 2.12969 A14 2.10709 0.00046 0.00559 0.00067 0.00629 2.11338 A15 2.04385 -0.00024 -0.00140 -0.00237 -0.00373 2.04012 A16 2.07443 0.00008 0.00441 -0.00269 0.00179 2.07622 A17 2.10179 -0.00029 -0.00353 0.00051 -0.00283 2.09897 A18 2.10681 0.00022 -0.00068 0.00234 0.00119 2.10800 A19 2.51911 0.00056 0.00460 0.00251 0.00552 2.52462 A20 2.46259 -0.00001 -0.00217 -0.00101 -0.00336 2.45923 A21 2.75203 -0.00005 -0.00240 -0.00136 -0.00392 2.74811 A22 3.21796 0.00020 -0.00115 -0.00069 -0.00175 3.21621 A23 3.24919 -0.00054 -0.00147 -0.00499 -0.00735 3.24183 A24 1.78142 0.00017 0.00114 0.00123 0.00200 1.78341 D1 -0.00057 0.00003 -0.00297 0.00556 0.00260 0.00203 D2 -3.14129 0.00004 -0.00405 0.00679 0.00275 -3.13854 D3 3.14109 -0.00002 0.00531 -0.00608 -0.00075 3.14034 D4 0.00037 -0.00002 0.00424 -0.00484 -0.00060 -0.00023 D5 0.00132 -0.00004 0.00043 -0.00397 -0.00355 -0.00224 D6 -3.12133 -0.00022 -0.00924 -0.01334 -0.02256 3.13930 D7 -3.14034 0.00001 -0.00754 0.00722 -0.00033 -3.14067 D8 0.02019 -0.00017 -0.01721 -0.00215 -0.01933 0.00086 D9 -0.00073 0.00001 0.00176 -0.00075 0.00101 0.00028 D10 -3.14080 0.00000 0.00151 -0.00113 0.00038 -3.14042 D11 3.13997 0.00000 0.00286 -0.00201 0.00086 3.14083 D12 -0.00010 0.00000 0.00261 -0.00239 0.00023 0.00013 D13 0.00125 -0.00004 0.00178 -0.00530 -0.00352 -0.00226 D14 -3.13887 -0.00001 -0.00055 -0.00013 -0.00069 -3.13955 D15 3.14132 -0.00003 0.00203 -0.00491 -0.00288 3.13844 D16 0.00120 0.00000 -0.00030 0.00025 -0.00005 0.00115 D17 -0.00052 0.00004 -0.00449 0.00711 0.00264 0.00212 D18 -3.13515 -0.00001 -0.00617 0.00474 -0.00142 -3.13657 D19 3.13962 0.00000 -0.00219 0.00204 -0.00015 3.13948 D20 0.00500 -0.00004 -0.00387 -0.00033 -0.00421 0.00079 D21 -0.00076 0.00000 0.00337 -0.00248 0.00089 0.00013 D22 3.12183 0.00018 0.01301 0.00690 0.01995 -3.14140 D23 3.13410 0.00005 0.00502 -0.00017 0.00483 3.13893 D24 -0.02649 0.00022 0.01467 0.00921 0.02389 -0.00260 D25 2.26501 -0.00012 -0.07575 -0.02814 -0.10387 2.16114 D26 -0.85729 -0.00030 -0.08568 -0.03763 -0.12322 -0.98051 D27 0.10940 -0.00023 0.03923 0.01142 0.05061 0.16000 Item Value Threshold Converged? Maximum Force 0.001063 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.203225 0.001800 NO RMS Displacement 0.059388 0.001200 NO Predicted change in Energy=-7.543688D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 18:05:52 2008, MaxMem= 6291456 cpu: 2.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243988 0.301509 -0.088364 2 6 0 -0.067832 0.488657 1.266480 3 6 0 0.887930 0.143078 2.240338 4 6 0 2.127140 -0.379290 1.824231 5 6 0 2.370474 -0.541958 0.452506 6 7 0 1.443396 -0.207007 -0.491769 7 1 0 0.671910 0.276758 3.296162 8 1 0 -0.468410 0.555525 -0.866090 9 1 0 -1.034856 0.893519 1.545769 10 1 0 2.890395 -0.659939 2.542461 11 1 0 3.311511 -0.945628 0.094614 12 47 0 1.874351 -0.483619 -2.663928 13 47 0 1.324603 -1.183739 -5.265018 14 47 0 3.649147 0.157188 -4.751549 15 47 0 6.131523 1.352059 -5.193231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402804 0.000000 3 C 2.421284 1.407588 0.000000 4 C 2.769074 2.425349 1.407713 0.000000 5 C 2.350728 2.769487 2.421478 1.402606 0.000000 6 N 1.363783 2.420578 2.809895 2.420959 1.365035 7 H 3.411562 2.170652 1.085955 2.171330 3.412008 8 H 1.084846 2.170896 3.414625 3.853386 3.316990 9 H 2.157849 1.084920 2.177772 3.419912 3.853841 10 H 3.853453 3.420308 2.178528 1.084978 2.156884 11 H 3.316403 3.853622 3.415137 2.171417 1.084706 12 Ag 3.147704 4.490602 5.041588 4.496484 3.156216 13 Ag 5.492853 6.884493 7.634232 7.179739 5.847718 14 Ag 5.775918 7.081135 7.517381 6.770909 5.404257 15 Ag 7.862976 8.994739 9.176865 8.263016 7.043233 6 7 8 9 10 6 N 0.000000 7 H 3.895849 0.000000 8 H 2.092026 4.324625 0.000000 9 H 3.391821 2.521373 2.500433 0.000000 10 H 3.391976 2.523320 4.937321 4.337537 0.000000 11 H 2.092668 4.325694 4.179021 4.937532 2.500182 12 Ag 2.231707 6.127538 3.130587 5.299203 5.307534 13 Ag 4.873605 8.709355 5.058705 7.501258 7.980150 14 Ag 4.810791 8.581602 5.675363 7.882785 7.378752 15 Ag 6.820042 10.150539 7.932070 9.847912 8.625194 11 12 13 14 15 11 H 0.000000 12 Ag 3.144588 0.000000 13 Ag 5.721027 2.749192 0.000000 14 Ag 4.981516 2.814018 2.732260 0.000000 15 Ag 6.418188 5.281155 5.435246 2.790159 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3755173 0.1478331 0.1083964 Leave Link 202 at Sun Jun 8 18:05:53 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 862.1819527510 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 18:05:54 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2517 LenP2D= 11252. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 163746 NUsed= 168097 NTot= 168113 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 18:06:01 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 18:06:01 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6071.15218646235 Leave Link 401 at Sun Jun 8 18:06:25 2008, MaxMem= 6291456 cpu: 23.4 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168096 words used for storage of precomputed grid. IEnd= 270049 IEndB= 270049 NGot= 6291456 MDV= 6063808 LenX= 6063808 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.226381438054 DIIS: error= 3.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.226381438054 IErMin= 1 ErrMin= 3.00D-03 ErrMax= 3.00D-03 EMaxC= 1.00D-01 BMatC= 3.49D-03 BMatP= 3.49D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 GapD= 0.088 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.69D-04 MaxDP=8.98D-03 OVMax= 1.56D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.35D-04 CP: 1.00D+00 E= -831.227513584450 Delta-E= -0.001132146396 Rises=F Damp=T DIIS: error= 1.72D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.227513584450 IErMin= 2 ErrMin= 1.72D-03 ErrMax= 1.72D-03 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 3.49D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02 Coeff-Com: -0.117D+01 0.217D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.115D+01 0.215D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.84D-04 MaxDP=5.43D-03 DE=-1.13D-03 OVMax= 2.13D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.46D-05 CP: 1.00D+00 2.18D+00 E= -831.228778361157 Delta-E= -0.001264776707 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.228778361157 IErMin= 3 ErrMin= 1.67D-04 ErrMax= 1.67D-04 EMaxC= 1.00D-01 BMatC= 1.48D-05 BMatP= 1.03D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: -0.505D+00 0.926D+00 0.579D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.504D+00 0.925D+00 0.579D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=7.93D-04 DE=-1.26D-03 OVMax= 1.33D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.12D-05 CP: 1.00D+00 2.19D+00 7.90D-01 E= -831.228781968699 Delta-E= -0.000003607542 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.228781968699 IErMin= 4 ErrMin= 1.15D-04 ErrMax= 1.15D-04 EMaxC= 1.00D-01 BMatC= 4.95D-06 BMatP= 1.48D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.865D-01 0.156D+00 0.365D+00 0.566D+00 Coeff-En: 0.000D+00 0.000D+00 0.244D+00 0.756D+00 Coeff: -0.864D-01 0.155D+00 0.365D+00 0.566D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=2.93D-04 DE=-3.61D-06 OVMax= 6.71D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.96D-06 CP: 1.00D+00 2.20D+00 8.03D-01 6.60D-01 E= -831.228783490523 Delta-E= -0.000001521823 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.228783490523 IErMin= 5 ErrMin= 2.09D-05 ErrMax= 2.09D-05 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 4.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-02 0.214D-02 0.130D+00 0.273D+00 0.597D+00 Coeff: -0.208D-02 0.214D-02 0.130D+00 0.273D+00 0.597D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=8.22D-05 DE=-1.52D-06 OVMax= 1.31D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.17D-06 CP: 1.00D+00 2.20D+00 8.21D-01 6.95D-01 7.57D-01 E= -831.228783573009 Delta-E= -0.000000082486 Rises=F Damp=F DIIS: error= 7.79D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.228783573009 IErMin= 6 ErrMin= 7.79D-06 ErrMax= 7.79D-06 EMaxC= 1.00D-01 BMatC= 4.13D-08 BMatP= 2.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-01-0.209D-01 0.217D-01 0.750D-01 0.328D+00 0.586D+00 Coeff: 0.111D-01-0.209D-01 0.217D-01 0.750D-01 0.328D+00 0.586D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=3.32D-05 DE=-8.25D-08 OVMax= 4.04D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.78D-07 CP: 1.00D+00 2.20D+00 8.27D-01 6.96D-01 7.60D-01 CP: 8.65D-01 E= -831.228783582840 Delta-E= -0.000000009831 Rises=F Damp=F DIIS: error= 4.94D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.228783582840 IErMin= 7 ErrMin= 4.94D-06 ErrMax= 4.94D-06 EMaxC= 1.00D-01 BMatC= 5.99D-09 BMatP= 4.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.641D-02-0.120D-01 0.847D-04 0.163D-01 0.125D+00 0.341D+00 Coeff-Com: 0.523D+00 Coeff: 0.641D-02-0.120D-01 0.847D-04 0.163D-01 0.125D+00 0.341D+00 Coeff: 0.523D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.35D-07 MaxDP=1.46D-05 DE=-9.83D-09 OVMax= 2.90D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.18D-07 CP: 1.00D+00 2.20D+00 8.27D-01 6.99D-01 7.81D-01 CP: 8.58D-01 7.33D-01 E= -831.228783584712 Delta-E= -0.000000001872 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.228783584712 IErMin= 8 ErrMin= 2.05D-06 ErrMax= 2.05D-06 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 5.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-02-0.531D-02-0.345D-02-0.723D-04 0.378D-01 0.150D+00 Coeff-Com: 0.358D+00 0.461D+00 Coeff: 0.287D-02-0.531D-02-0.345D-02-0.723D-04 0.378D-01 0.150D+00 Coeff: 0.358D+00 0.461D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=4.90D-06 DE=-1.87D-09 OVMax= 7.24D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 2.20D+00 8.26D-01 7.00D-01 7.85D-01 CP: 8.63D-01 7.56D-01 8.22D-01 E= -831.228783585076 Delta-E= -0.000000000364 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.228783585076 IErMin= 9 ErrMin= 2.17D-07 ErrMax= 2.17D-07 EMaxC= 1.00D-01 BMatC= 2.05D-11 BMatP= 1.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.599D-03 0.112D-02-0.327D-03-0.219D-02-0.151D-01-0.322D-01 Coeff-Com: -0.213D-01 0.493D-01 0.102D+01 Coeff: -0.599D-03 0.112D-02-0.327D-03-0.219D-02-0.151D-01-0.322D-01 Coeff: -0.213D-01 0.493D-01 0.102D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.55D-08 MaxDP=3.50D-06 DE=-3.64D-10 OVMax= 5.25D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.27D-08 CP: 1.00D+00 2.20D+00 8.26D-01 7.01D-01 7.86D-01 CP: 8.76D-01 7.97D-01 9.51D-01 1.20D+00 E= -831.228783585588 Delta-E= -0.000000000513 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.228783585588 IErMin=10 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 6.31D-12 BMatP= 2.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-03 0.952D-03 0.112D-03-0.104D-02-0.102D-01-0.272D-01 Coeff-Com: -0.383D-01-0.131D-01 0.488D+00 0.602D+00 Coeff: -0.510D-03 0.952D-03 0.112D-03-0.104D-02-0.102D-01-0.272D-01 Coeff: -0.383D-01-0.131D-01 0.488D+00 0.602D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=6.96D-07 DE=-5.13D-10 OVMax= 1.80D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 2.20D+00 8.27D-01 7.01D-01 7.86D-01 CP: 8.79D-01 8.08D-01 9.71D-01 1.25D+00 9.62D-01 E= -831.228783585042 Delta-E= 0.000000000547 Rises=F Damp=F DIIS: error= 2.73D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -831.228783585588 IErMin=11 ErrMin= 2.73D-08 ErrMax= 2.73D-08 EMaxC= 1.00D-01 BMatC= 6.34D-13 BMatP= 6.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.658D-04 0.121D-03 0.108D-03 0.431D-04-0.845D-03-0.354D-02 Coeff-Com: -0.863D-02-0.104D-01-0.281D-01 0.213D+00 0.838D+00 Coeff: -0.658D-04 0.121D-03 0.108D-03 0.431D-04-0.845D-03-0.354D-02 Coeff: -0.863D-02-0.104D-01-0.281D-01 0.213D+00 0.838D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.90D-09 MaxDP=3.97D-07 DE= 5.47D-10 OVMax= 9.72D-07 SCF Done: E(UB+HF-LYP) = -831.228783585 A.U. after 11 cycles Convg = 0.9902D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.628005636757D+02 PE=-3.537808073107D+03 EE= 1.381596773095D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 18:14:14 2008, MaxMem= 6291456 cpu: 467.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2517 LenP2D= 11252. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 18:14:29 2008, MaxMem= 6291456 cpu: 12.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 18:14:29 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 18:15:48 2008, MaxMem= 6291456 cpu: 77.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.08490077D+00 1.51373763D-01-4.83802201D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000344778 -0.000087884 0.000227950 2 6 0.000069766 0.000005143 0.000014697 3 6 -0.000104525 0.000117195 0.000089040 4 6 0.000235629 -0.000314561 -0.000100930 5 6 -0.000883949 0.000229466 -0.000233848 6 7 0.001107168 -0.000278770 0.000329353 7 1 0.000060064 -0.000012482 -0.000004903 8 1 -0.000038348 0.000137335 0.000039790 9 1 -0.000019269 0.000032331 -0.000145666 10 1 -0.000012515 0.000065989 0.000006526 11 1 0.000133289 -0.000056989 0.000138463 12 47 -0.000373217 0.000504738 -0.000160145 13 47 0.000246345 -0.000228988 -0.000036654 14 47 0.000029022 -0.000078268 -0.000150150 15 47 -0.000104679 -0.000034253 -0.000013524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001107168 RMS 0.000272873 Leave Link 716 at Sun Jun 8 18:15:48 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000905571 RMS 0.000183531 Search for a local minimum. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.10D+00 RLast= 1.81D-01 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00200 0.01641 0.01966 0.01992 0.02017 Eigenvalues --- 0.02019 0.02030 0.02087 0.02125 0.02192 Eigenvalues --- 0.04888 0.06257 0.07050 0.08126 0.08693 Eigenvalues --- 0.10160 0.15941 0.16000 0.16000 0.16023 Eigenvalues --- 0.16160 0.21940 0.22004 0.23507 0.24992 Eigenvalues --- 0.25000 0.25000 0.26413 0.35297 0.35352 Eigenvalues --- 0.35398 0.35421 0.35426 0.41183 0.42057 Eigenvalues --- 0.44386 0.45238 0.50331 0.544831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.49809410D-05. Quartic linear search produced a step of 0.13098. Iteration 1 RMS(Cart)= 0.01868623 RMS(Int)= 0.00010476 Iteration 2 RMS(Cart)= 0.00014373 RMS(Int)= 0.00002098 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65092 -0.00011 0.00024 -0.00021 0.00004 2.65095 R2 2.57718 0.00038 -0.00047 0.00069 0.00022 2.57739 R3 2.05006 0.00003 -0.00001 0.00010 0.00010 2.05016 R4 2.65996 0.00000 -0.00022 0.00014 -0.00008 2.65987 R5 2.05020 -0.00001 -0.00001 -0.00003 -0.00004 2.05016 R6 2.66019 0.00009 0.00011 0.00028 0.00039 2.66059 R7 2.05216 -0.00002 0.00002 -0.00006 -0.00004 2.05212 R8 2.65054 -0.00008 -0.00024 -0.00032 -0.00055 2.64999 R9 2.05031 -0.00002 0.00002 -0.00005 -0.00003 2.05028 R10 2.57954 -0.00047 0.00060 -0.00056 0.00006 2.57960 R11 2.04980 0.00009 -0.00011 0.00025 0.00014 2.04993 R12 4.21731 0.00028 -0.00173 0.00234 0.00060 4.21791 R13 5.19522 0.00009 0.00200 0.00136 0.00336 5.19858 R14 5.31772 0.00014 0.00446 0.00339 0.00787 5.32560 R15 5.16322 -0.00014 -0.00121 -0.00164 -0.00288 5.16034 R16 5.27264 -0.00010 -0.00290 -0.00238 -0.00528 5.26736 A1 2.13048 0.00006 -0.00001 0.00017 0.00016 2.13064 A2 2.11202 -0.00013 0.00002 -0.00073 -0.00071 2.11130 A3 2.04068 0.00006 -0.00001 0.00057 0.00056 2.04124 A4 2.07662 0.00000 -0.00014 0.00013 -0.00001 2.07661 A5 2.09041 -0.00015 0.00037 -0.00100 -0.00063 2.08977 A6 2.11616 0.00015 -0.00023 0.00087 0.00064 2.11681 A7 2.07639 -0.00010 0.00017 -0.00026 -0.00009 2.07630 A8 2.10293 0.00011 -0.00008 0.00052 0.00044 2.10337 A9 2.10386 -0.00001 -0.00009 -0.00026 -0.00035 2.10351 A10 2.07698 -0.00001 0.00007 -0.00014 -0.00007 2.07691 A11 2.11716 -0.00003 -0.00016 -0.00007 -0.00023 2.11693 A12 2.08904 0.00004 0.00009 0.00022 0.00031 2.08935 A13 2.12969 0.00024 -0.00033 0.00075 0.00041 2.13010 A14 2.11338 -0.00030 0.00082 -0.00144 -0.00062 2.11276 A15 2.04012 0.00006 -0.00049 0.00069 0.00020 2.04032 A16 2.07622 -0.00020 0.00023 -0.00064 -0.00040 2.07582 A17 2.09897 -0.00011 -0.00037 -0.00056 -0.00092 2.09804 A18 2.10800 0.00030 0.00016 0.00120 0.00131 2.10932 A19 2.52462 0.00034 0.00072 0.00215 0.00276 2.52738 A20 2.45923 0.00001 -0.00044 -0.00055 -0.00101 2.45822 A21 2.74811 -0.00003 -0.00051 -0.00091 -0.00145 2.74666 A22 3.21621 0.00043 -0.00023 -0.00049 -0.00076 3.21545 A23 3.24183 -0.00091 -0.00096 -0.00557 -0.00663 3.23520 A24 1.78341 0.00019 0.00026 0.00138 0.00162 1.78503 D1 0.00203 -0.00005 0.00034 -0.00249 -0.00214 -0.00012 D2 -3.13854 -0.00005 0.00036 -0.00282 -0.00246 -3.14100 D3 3.14034 0.00004 -0.00010 0.00257 0.00247 -3.14038 D4 -0.00023 0.00003 -0.00008 0.00223 0.00215 0.00192 D5 -0.00224 0.00003 -0.00047 0.00104 0.00057 -0.00166 D6 3.13930 0.00000 -0.00295 -0.00001 -0.00296 3.13634 D7 -3.14067 -0.00005 -0.00004 -0.00381 -0.00386 3.13865 D8 0.00086 -0.00008 -0.00253 -0.00487 -0.00739 -0.00654 D9 0.00028 0.00001 0.00013 0.00077 0.00090 0.00119 D10 -3.14042 0.00001 0.00005 0.00063 0.00068 -3.13974 D11 3.14083 0.00001 0.00011 0.00111 0.00123 -3.14113 D12 0.00013 0.00001 0.00003 0.00097 0.00100 0.00113 D13 -0.00226 0.00004 -0.00046 0.00223 0.00177 -0.00050 D14 -3.13955 -0.00002 -0.00009 -0.00128 -0.00137 -3.14093 D15 3.13844 0.00004 -0.00038 0.00237 0.00199 3.14043 D16 0.00115 -0.00002 -0.00001 -0.00114 -0.00115 0.00000 D17 0.00212 -0.00005 0.00035 -0.00379 -0.00344 -0.00132 D18 -3.13657 -0.00002 -0.00019 -0.00160 -0.00179 -3.13836 D19 3.13948 0.00000 -0.00002 -0.00033 -0.00035 3.13912 D20 0.00079 0.00004 -0.00055 0.00185 0.00130 0.00209 D21 0.00013 0.00002 0.00012 0.00215 0.00227 0.00240 D22 -3.14140 0.00005 0.00261 0.00321 0.00582 -3.13558 D23 3.13893 -0.00002 0.00063 0.00004 0.00068 3.13961 D24 -0.00260 0.00002 0.00313 0.00110 0.00423 0.00163 D25 2.16114 -0.00009 -0.01360 -0.01317 -0.02676 2.13438 D26 -0.98051 -0.00013 -0.01614 -0.01424 -0.03036 -1.01088 D27 0.16000 -0.00035 0.00663 -0.00037 0.00628 0.16628 Item Value Threshold Converged? Maximum Force 0.000906 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.064298 0.001800 NO RMS Displacement 0.018703 0.001200 NO Predicted change in Energy=-8.430426D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 18:15:50 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253171 0.309362 -0.090779 2 6 0 -0.063675 0.499028 1.262569 3 6 0 0.883378 0.143003 2.241099 4 6 0 2.119787 -0.391061 1.830843 5 6 0 2.369476 -0.552417 0.460405 6 7 0 1.450287 -0.209145 -0.488627 7 1 0 0.663514 0.277593 3.295991 8 1 0 -0.452174 0.573560 -0.871605 9 1 0 -1.027897 0.914098 1.536428 10 1 0 2.876772 -0.678770 2.552879 11 1 0 3.309321 -0.963349 0.107461 12 47 0 1.885188 -0.493633 -2.659306 13 47 0 1.335810 -1.208592 -5.258316 14 47 0 3.645052 0.161352 -4.760743 15 47 0 6.107259 1.386084 -5.215688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402824 0.000000 3 C 2.421258 1.407545 0.000000 4 C 2.769022 2.425428 1.407921 0.000000 5 C 2.350577 2.769337 2.421356 1.402313 0.000000 6 N 1.363898 2.420801 2.810124 2.421005 1.365066 7 H 3.411687 2.170862 1.085934 2.171287 3.411711 8 H 1.084897 2.170526 3.414382 3.853401 3.317195 9 H 2.157463 1.084899 2.178100 3.420239 3.853652 10 H 3.853390 3.420283 2.178563 1.084960 2.156794 11 H 3.316496 3.853560 3.414913 2.170842 1.084778 12 Ag 3.147318 4.490495 5.042112 4.497443 3.157624 13 Ag 5.493607 6.884509 7.633657 7.179077 5.848316 14 Ag 5.773675 7.081594 7.526817 6.788269 5.421895 15 Ag 7.854576 8.990834 9.189007 8.289256 7.067307 6 7 8 9 10 6 N 0.000000 7 H 3.896057 0.000000 8 H 2.092524 4.324490 0.000000 9 H 3.391742 2.522315 2.499209 0.000000 10 H 3.392074 2.522965 4.937338 4.337838 0.000000 11 H 2.092881 4.325154 4.179654 4.937430 2.499632 12 Ag 2.232022 6.128037 3.130182 5.298297 5.308897 13 Ag 4.874621 8.708438 5.061243 7.500764 7.979351 14 Ag 4.817182 8.591510 5.664148 7.877654 7.401698 15 Ag 6.824752 10.164240 7.909324 9.834850 8.663158 11 12 13 14 15 11 H 0.000000 12 Ag 3.147028 0.000000 13 Ag 5.722451 2.750970 0.000000 14 Ag 5.007701 2.818184 2.730737 0.000000 15 Ag 6.456330 5.281505 5.431471 2.787365 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3765796 0.1474273 0.1083635 Leave Link 202 at Sun Jun 8 18:15:54 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.9785385176 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 18:15:55 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2516 LenP2D= 11250. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 961 NPtTot= 163746 NUsed= 168102 NTot= 168118 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 18:16:02 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 18:16:03 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6071.31260696944 Leave Link 401 at Sun Jun 8 18:16:26 2008, MaxMem= 6291456 cpu: 23.4 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168101 words used for storage of precomputed grid. IEnd= 270054 IEndB= 270054 NGot= 6291456 MDV= 6063803 LenX= 6063803 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.228572188963 DIIS: error= 9.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.228572188963 IErMin= 1 ErrMin= 9.02D-04 ErrMax= 9.02D-04 EMaxC= 1.00D-01 BMatC= 3.21D-04 BMatP= 3.21D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.43D-04 MaxDP=2.66D-03 OVMax= 4.88D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.43D-04 CP: 1.00D+00 E= -831.228793581231 Delta-E= -0.000221392268 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.228793581231 IErMin= 2 ErrMin= 1.31D-04 ErrMax= 1.31D-04 EMaxC= 1.00D-01 BMatC= 4.42D-06 BMatP= 3.21D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: -0.864D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.863D-01 0.109D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.36D-05 MaxDP=3.70D-04 DE=-2.21D-04 OVMax= 6.92D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.95D-05 CP: 1.00D+00 1.09D+00 E= -831.228796483154 Delta-E= -0.000002901922 Rises=F Damp=F DIIS: error= 3.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.228796483154 IErMin= 3 ErrMin= 3.86D-05 ErrMax= 3.86D-05 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 4.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-01 0.460D+00 0.581D+00 Coeff: -0.413D-01 0.460D+00 0.581D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.81D-06 MaxDP=2.76D-04 DE=-2.90D-06 OVMax= 3.27D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.85D-06 CP: 1.00D+00 1.10D+00 8.26D-01 E= -831.228796799687 Delta-E= -0.000000316534 Rises=F Damp=F DIIS: error= 2.55D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.228796799687 IErMin= 4 ErrMin= 2.55D-05 ErrMax= 2.55D-05 EMaxC= 1.00D-01 BMatC= 4.43D-07 BMatP= 1.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.871D-02 0.802D-01 0.355D+00 0.573D+00 Coeff: -0.871D-02 0.802D-01 0.355D+00 0.573D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.00D-06 MaxDP=9.20D-05 DE=-3.17D-07 OVMax= 1.62D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.27D-06 CP: 1.00D+00 1.10D+00 8.35D-01 6.71D-01 E= -831.228796918041 Delta-E= -0.000000118353 Rises=F Damp=F DIIS: error= 9.87D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.228796918041 IErMin= 5 ErrMin= 9.87D-06 ErrMax= 9.87D-06 EMaxC= 1.00D-01 BMatC= 4.32D-08 BMatP= 4.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-02 0.967D-02 0.159D+00 0.332D+00 0.501D+00 Coeff: -0.182D-02 0.967D-02 0.159D+00 0.332D+00 0.501D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.87D-07 MaxDP=3.00D-05 DE=-1.18D-07 OVMax= 4.66D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.80D-07 CP: 1.00D+00 1.10D+00 8.45D-01 7.07D-01 7.66D-01 E= -831.228796929266 Delta-E= -0.000000011225 Rises=F Damp=F DIIS: error= 3.79D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.228796929266 IErMin= 6 ErrMin= 3.79D-06 ErrMax= 3.79D-06 EMaxC= 1.00D-01 BMatC= 5.15D-09 BMatP= 4.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.560D-03-0.959D-02 0.194D-01 0.748D-01 0.284D+00 0.631D+00 Coeff: 0.560D-03-0.959D-02 0.194D-01 0.748D-01 0.284D+00 0.631D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.41D-07 MaxDP=1.24D-05 DE=-1.12D-08 OVMax= 2.26D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.52D-07 CP: 1.00D+00 1.10D+00 8.53D-01 7.16D-01 7.62D-01 CP: 7.35D-01 E= -831.228796930369 Delta-E= -0.000000001103 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.228796930369 IErMin= 7 ErrMin= 1.58D-06 ErrMax= 1.58D-06 EMaxC= 1.00D-01 BMatC= 9.55D-10 BMatP= 5.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.504D-03-0.685D-02-0.137D-02 0.174D-01 0.128D+00 0.398D+00 Coeff-Com: 0.464D+00 Coeff: 0.504D-03-0.685D-02-0.137D-02 0.174D-01 0.128D+00 0.398D+00 Coeff: 0.464D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=4.05D-06 DE=-1.10D-09 OVMax= 8.47D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 1.10D+00 8.53D-01 7.15D-01 7.85D-01 CP: 7.69D-01 7.09D-01 E= -831.228796930390 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 3.61D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.228796930390 IErMin= 8 ErrMin= 3.61D-07 ErrMax= 3.61D-07 EMaxC= 1.00D-01 BMatC= 7.95D-11 BMatP= 9.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-03-0.264D-02-0.358D-02-0.788D-03 0.329D-01 0.146D+00 Coeff-Com: 0.264D+00 0.564D+00 Coeff: 0.214D-03-0.264D-02-0.358D-02-0.788D-03 0.329D-01 0.146D+00 Coeff: 0.264D+00 0.564D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.44D-08 MaxDP=1.44D-06 DE=-2.11D-11 OVMax= 3.68D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.53D-08 CP: 1.00D+00 1.10D+00 8.53D-01 7.17D-01 7.91D-01 CP: 7.82D-01 6.83D-01 8.53D-01 E= -831.228796930671 Delta-E= -0.000000000281 Rises=F Damp=F DIIS: error= 7.31D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.228796930671 IErMin= 9 ErrMin= 7.31D-08 ErrMax= 7.31D-08 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 7.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-04 0.496D-03-0.287D-03-0.212D-02-0.112D-01-0.316D-01 Coeff-Com: -0.168D-01 0.649D-01 0.997D+00 Coeff: -0.313D-04 0.496D-03-0.287D-03-0.212D-02-0.112D-01-0.316D-01 Coeff: -0.168D-01 0.649D-01 0.997D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=1.17D-06 DE=-2.81D-10 OVMax= 1.30D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 1.10D+00 8.53D-01 7.18D-01 7.92D-01 CP: 7.86D-01 7.24D-01 9.58D-01 1.14D+00 E= -831.228796930782 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 2.89D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.228796930782 IErMin=10 ErrMin= 2.89D-08 ErrMax= 2.89D-08 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 1.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-04 0.524D-03 0.174D-03-0.115D-02-0.968D-02-0.315D-01 Coeff-Com: -0.319D-01-0.551D-02 0.567D+00 0.513D+00 Coeff: -0.373D-04 0.524D-03 0.174D-03-0.115D-02-0.968D-02-0.315D-01 Coeff: -0.319D-01-0.551D-02 0.567D+00 0.513D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.98D-09 MaxDP=2.17D-07 DE=-1.11D-10 OVMax= 2.91D-07 SCF Done: E(UB+HF-LYP) = -831.228796931 A.U. after 10 cycles Convg = 0.5982D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.628002452455D+02 PE=-3.537403509793D+03 EE= 1.381395929099D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 18:23:34 2008, MaxMem= 6291456 cpu: 425.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2516 LenP2D= 11250. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 18:23:45 2008, MaxMem= 6291456 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 18:23:45 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 18:25:03 2008, MaxMem= 6291456 cpu: 77.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.07827622D+00 1.57434818D-01-4.84280098D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187274 0.000245565 0.000185747 2 6 0.000072415 -0.000061036 -0.000031659 3 6 0.000005298 -0.000018081 0.000078351 4 6 0.000084316 0.000086268 0.000119533 5 6 -0.000773280 -0.000150240 -0.000453424 6 7 0.000985812 -0.000240158 0.000376924 7 1 0.000017361 -0.000000454 0.000001079 8 1 -0.000026074 -0.000060530 0.000009673 9 1 -0.000028198 -0.000000368 -0.000071467 10 1 -0.000011741 0.000011867 -0.000006799 11 1 0.000077723 -0.000030077 0.000094561 12 47 -0.000298901 0.000593258 -0.000382196 13 47 0.000187425 -0.000264339 0.000060443 14 47 -0.000119189 -0.000136890 0.000055321 15 47 0.000014308 0.000025216 -0.000036088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985812 RMS 0.000255339 Leave Link 716 at Sun Jun 8 18:25:03 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000937128 RMS 0.000171957 Search for a local minimum. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.58D+00 RLast= 4.52D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00147 0.01550 0.01913 0.01992 0.02014 Eigenvalues --- 0.02022 0.02030 0.02096 0.02125 0.02519 Eigenvalues --- 0.03670 0.06925 0.07368 0.08088 0.08626 Eigenvalues --- 0.09894 0.15583 0.15986 0.16000 0.16025 Eigenvalues --- 0.16033 0.20685 0.21964 0.22120 0.24471 Eigenvalues --- 0.25000 0.25000 0.25050 0.35298 0.35325 Eigenvalues --- 0.35401 0.35423 0.35433 0.41276 0.42066 Eigenvalues --- 0.44843 0.45537 0.49830 0.534861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.97808882D-05. Quartic linear search produced a step of 1.25118. Iteration 1 RMS(Cart)= 0.04092811 RMS(Int)= 0.00050917 Iteration 2 RMS(Cart)= 0.00075022 RMS(Int)= 0.00005642 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00005642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65095 -0.00008 0.00005 -0.00007 -0.00002 2.65093 R2 2.57739 0.00026 0.00027 0.00036 0.00064 2.57803 R3 2.05016 0.00000 0.00012 -0.00002 0.00010 2.05026 R4 2.65987 -0.00001 -0.00010 0.00004 -0.00007 2.65980 R5 2.05016 0.00001 -0.00005 0.00003 -0.00002 2.05014 R6 2.66059 -0.00004 0.00049 0.00001 0.00049 2.66108 R7 2.05212 0.00000 -0.00005 0.00000 -0.00005 2.05207 R8 2.64999 0.00014 -0.00069 0.00031 -0.00038 2.64960 R9 2.05028 -0.00002 -0.00004 -0.00005 -0.00009 2.05019 R10 2.57960 -0.00049 0.00007 -0.00054 -0.00049 2.57912 R11 2.04993 0.00005 0.00017 0.00009 0.00027 2.05020 R12 4.21791 0.00021 0.00075 0.00137 0.00213 4.22004 R13 5.19858 -0.00003 0.00420 0.00129 0.00547 5.20405 R14 5.32560 -0.00007 0.00985 0.00342 0.01326 5.33886 R15 5.16034 -0.00003 -0.00360 -0.00125 -0.00480 5.15554 R16 5.26736 0.00004 -0.00661 -0.00248 -0.00909 5.25827 A1 2.13064 0.00006 0.00020 0.00015 0.00035 2.13099 A2 2.11130 -0.00003 -0.00089 -0.00005 -0.00095 2.11035 A3 2.04124 -0.00003 0.00070 -0.00009 0.00060 2.04185 A4 2.07661 0.00002 -0.00001 0.00018 0.00017 2.07677 A5 2.08977 -0.00009 -0.00079 -0.00057 -0.00136 2.08841 A6 2.11681 0.00007 0.00080 0.00039 0.00119 2.11800 A7 2.07630 -0.00010 -0.00011 -0.00034 -0.00046 2.07584 A8 2.10337 0.00007 0.00055 0.00031 0.00087 2.10424 A9 2.10351 0.00004 -0.00044 0.00003 -0.00041 2.10311 A10 2.07691 0.00001 -0.00009 0.00010 0.00001 2.07692 A11 2.11693 -0.00001 -0.00029 -0.00006 -0.00035 2.11657 A12 2.08935 0.00000 0.00039 -0.00004 0.00034 2.08969 A13 2.13010 0.00014 0.00052 0.00026 0.00080 2.13089 A14 2.11276 -0.00019 -0.00077 -0.00068 -0.00146 2.11130 A15 2.04032 0.00005 0.00025 0.00043 0.00067 2.04099 A16 2.07582 -0.00013 -0.00050 -0.00034 -0.00086 2.07496 A17 2.09804 -0.00011 -0.00115 -0.00138 -0.00256 2.09548 A18 2.10932 0.00024 0.00165 0.00171 0.00337 2.11268 A19 2.52738 0.00033 0.00345 0.00419 0.00782 2.53520 A20 2.45822 0.00002 -0.00126 -0.00073 -0.00205 2.45617 A21 2.74666 -0.00002 -0.00182 -0.00150 -0.00342 2.74324 A22 3.21545 0.00044 -0.00095 -0.00111 -0.00238 3.21307 A23 3.23520 -0.00094 -0.00830 -0.01120 -0.01960 3.21560 A24 1.78503 0.00022 0.00202 0.00291 0.00503 1.79006 D1 -0.00012 0.00003 -0.00268 0.00289 0.00021 0.00009 D2 -3.14100 0.00002 -0.00308 0.00275 -0.00032 -3.14132 D3 -3.14038 -0.00002 0.00309 -0.00162 0.00147 -3.13891 D4 0.00192 -0.00002 0.00269 -0.00176 0.00094 0.00286 D5 -0.00166 0.00000 0.00072 -0.00158 -0.00087 -0.00253 D6 3.13634 -0.00003 -0.00370 -0.00536 -0.00904 3.12730 D7 3.13865 0.00005 -0.00483 0.00276 -0.00209 3.13656 D8 -0.00654 0.00002 -0.00925 -0.00102 -0.01026 -0.01679 D9 0.00119 -0.00002 0.00113 -0.00072 0.00042 0.00160 D10 -3.13974 -0.00001 0.00085 -0.00039 0.00046 -3.13928 D11 -3.14113 -0.00002 0.00153 -0.00058 0.00096 -3.14017 D12 0.00113 -0.00001 0.00125 -0.00025 0.00100 0.00213 D13 -0.00050 -0.00002 0.00221 -0.00258 -0.00038 -0.00087 D14 -3.14093 0.00001 -0.00172 0.00072 -0.00100 3.14126 D15 3.14043 -0.00003 0.00249 -0.00290 -0.00042 3.14001 D16 0.00000 0.00000 -0.00144 0.00040 -0.00104 -0.00104 D17 -0.00132 0.00005 -0.00431 0.00401 -0.00030 -0.00162 D18 -3.13836 0.00002 -0.00224 0.00114 -0.00109 -3.13945 D19 3.13912 0.00002 -0.00044 0.00076 0.00031 3.13944 D20 0.00209 -0.00001 0.00163 -0.00211 -0.00048 0.00161 D21 0.00240 -0.00004 0.00284 -0.00193 0.00092 0.00331 D22 -3.13558 -0.00001 0.00729 0.00188 0.00918 -3.12640 D23 3.13961 -0.00002 0.00085 0.00083 0.00167 3.14128 D24 0.00163 0.00002 0.00530 0.00464 0.00994 0.01157 D25 2.13438 -0.00008 -0.03348 -0.02233 -0.05577 2.07861 D26 -1.01088 -0.00011 -0.03799 -0.02618 -0.06412 -1.07500 D27 0.16628 -0.00036 0.00785 -0.00185 0.00619 0.17247 Item Value Threshold Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.136931 0.001800 NO RMS Displacement 0.041115 0.001200 NO Predicted change in Energy=-1.583411D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 18:25:06 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275417 0.330075 -0.095956 2 6 0 -0.054457 0.520889 1.254102 3 6 0 0.872750 0.142163 2.243006 4 6 0 2.103526 -0.414744 1.845484 5 6 0 2.366668 -0.575628 0.477719 6 7 0 1.466813 -0.211251 -0.481549 7 1 0 0.642965 0.276417 3.295798 8 1 0 -0.414798 0.613033 -0.883775 9 1 0 -1.013615 0.954828 1.516199 10 1 0 2.845787 -0.719539 2.575681 11 1 0 3.303475 -1.002979 0.135936 12 47 0 1.910439 -0.509715 -2.649742 13 47 0 1.360497 -1.263678 -5.240661 14 47 0 3.636476 0.168696 -4.781015 15 47 0 6.053325 1.458545 -5.268615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402813 0.000000 3 C 2.421335 1.407507 0.000000 4 C 2.768742 2.425291 1.408183 0.000000 5 C 2.350050 2.768929 2.421416 1.402109 0.000000 6 N 1.364237 2.421317 2.810873 2.421136 1.364809 7 H 3.412033 2.171333 1.085908 2.171256 3.411554 8 H 1.084951 2.169989 3.414126 3.853198 3.317097 9 H 2.156609 1.084888 2.178772 3.420633 3.853187 10 H 3.853069 3.420036 2.178549 1.084914 2.156783 11 H 3.316617 3.853333 3.414603 2.169897 1.084920 12 Ag 3.146485 4.490318 5.043880 4.500374 3.161250 13 Ag 5.494127 6.882493 7.630174 7.175391 5.846850 14 Ag 5.768235 7.083054 7.548228 6.826480 5.460834 15 Ag 7.836713 8.984989 9.219309 8.349882 7.123878 6 7 8 9 10 6 N 0.000000 7 H 3.896780 0.000000 8 H 2.093249 4.324465 0.000000 9 H 3.391645 2.524178 2.497054 0.000000 10 H 3.392135 2.522483 4.937104 4.338317 0.000000 11 H 2.093191 4.324337 4.180533 4.937145 2.498434 12 Ag 2.233147 6.129758 3.128247 5.296229 5.312622 13 Ag 4.875249 8.703900 5.065192 7.497555 7.974796 14 Ag 4.830860 8.614384 5.639037 7.867417 7.452189 15 Ag 6.836689 10.198950 7.859919 9.809642 8.750161 11 12 13 14 15 11 H 0.000000 12 Ag 3.153389 0.000000 13 Ag 5.722842 2.753862 0.000000 14 Ag 5.065582 2.825203 2.728195 0.000000 15 Ag 6.544459 5.281671 5.425303 2.782557 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3792072 0.1464807 0.1082729 Leave Link 202 at Sun Jun 8 18:25:07 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.5429778684 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 18:25:08 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2514 LenP2D= 11238. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 961 NPtTot= 163746 NUsed= 168102 NTot= 168118 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 18:25:15 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 18:25:16 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6071.64576381407 Leave Link 401 at Sun Jun 8 18:25:39 2008, MaxMem= 6291456 cpu: 23.4 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168101 words used for storage of precomputed grid. IEnd= 270054 IEndB= 270054 NGot= 6291456 MDV= 6063803 LenX= 6063803 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.227708741798 DIIS: error= 1.88D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.227708741798 IErMin= 1 ErrMin= 1.88D-03 ErrMax= 1.88D-03 EMaxC= 1.00D-01 BMatC= 1.59D-03 BMatP= 1.59D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.88D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 GapD= 0.088 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.16D-04 MaxDP=5.74D-03 OVMax= 1.07D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.58D-04 CP: 1.00D+00 E= -831.228232366009 Delta-E= -0.000523624210 Rises=F Damp=T DIIS: error= 1.08D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.228232366009 IErMin= 2 ErrMin= 1.08D-03 ErrMax= 1.08D-03 EMaxC= 1.00D-01 BMatC= 4.73D-04 BMatP= 1.59D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 Coeff-Com: -0.117D+01 0.217D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.116D+01 0.216D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.92D-04 MaxDP=3.51D-03 DE=-5.24D-04 OVMax= 1.48D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.17D-05 CP: 1.00D+00 2.19D+00 E= -831.228817665231 Delta-E= -0.000585299222 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.228817665231 IErMin= 3 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 8.56D-06 BMatP= 4.73D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: -0.540D+00 0.990D+00 0.549D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.539D+00 0.989D+00 0.550D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=6.05D-04 DE=-5.85D-04 OVMax= 8.43D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.38D-05 CP: 1.00D+00 2.20D+00 8.15D-01 E= -831.228819572811 Delta-E= -0.000001907580 Rises=F Damp=F DIIS: error= 6.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.228819572811 IErMin= 4 ErrMin= 6.28D-05 ErrMax= 6.28D-05 EMaxC= 1.00D-01 BMatC= 2.33D-06 BMatP= 8.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.894D-01 0.161D+00 0.342D+00 0.586D+00 Coeff: -0.894D-01 0.161D+00 0.342D+00 0.586D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.96D-06 MaxDP=2.04D-04 DE=-1.91D-06 OVMax= 3.72D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.06D-06 CP: 1.00D+00 2.20D+00 8.30D-01 6.60D-01 E= -831.228820206647 Delta-E= -0.000000633836 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.228820206647 IErMin= 5 ErrMin= 2.27D-05 ErrMax= 2.27D-05 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 2.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.174D-01 0.157D+00 0.344D+00 0.492D+00 Coeff: -0.105D-01 0.174D-01 0.157D+00 0.344D+00 0.492D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=6.79D-05 DE=-6.34D-07 OVMax= 1.05D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.80D-06 CP: 1.00D+00 2.20D+00 8.38D-01 6.94D-01 7.71D-01 E= -831.228820265832 Delta-E= -0.000000059185 Rises=F Damp=F DIIS: error= 7.92D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.228820265832 IErMin= 6 ErrMin= 7.92D-06 ErrMax= 7.92D-06 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 2.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-01-0.193D-01 0.215D-01 0.779D-01 0.273D+00 0.637D+00 Coeff: 0.102D-01-0.193D-01 0.215D-01 0.779D-01 0.273D+00 0.637D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.93D-07 MaxDP=2.73D-05 DE=-5.92D-08 OVMax= 5.08D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.74D-07 CP: 1.00D+00 2.20D+00 8.46D-01 7.07D-01 7.69D-01 CP: 7.19D-01 E= -831.228820272223 Delta-E= -0.000000006391 Rises=F Damp=F DIIS: error= 3.47D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.228820272223 IErMin= 7 ErrMin= 3.47D-06 ErrMax= 3.47D-06 EMaxC= 1.00D-01 BMatC= 5.66D-09 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.770D-02-0.143D-01-0.156D-02 0.159D-01 0.123D+00 0.414D+00 Coeff-Com: 0.455D+00 Coeff: 0.770D-02-0.143D-01-0.156D-02 0.159D-01 0.123D+00 0.414D+00 Coeff: 0.455D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.47D-07 MaxDP=1.03D-05 DE=-6.39D-09 OVMax= 1.97D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.29D-07 CP: 1.00D+00 2.20D+00 8.47D-01 7.05D-01 7.88D-01 CP: 7.60D-01 7.11D-01 E= -831.228820273824 Delta-E= -0.000000001601 Rises=F Damp=F DIIS: error= 5.62D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.228820273824 IErMin= 8 ErrMin= 5.62D-07 ErrMax= 5.62D-07 EMaxC= 1.00D-01 BMatC= 2.65D-10 BMatP= 5.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D-02-0.501D-02-0.326D-02-0.123D-02 0.286D-01 0.139D+00 Coeff-Com: 0.225D+00 0.614D+00 Coeff: 0.271D-02-0.501D-02-0.326D-02-0.123D-02 0.286D-01 0.139D+00 Coeff: 0.225D+00 0.614D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=3.45D-06 DE=-1.60D-09 OVMax= 8.20D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 1.00D+00 2.20D+00 8.46D-01 7.07D-01 7.96D-01 CP: 7.77D-01 6.76D-01 8.79D-01 E= -831.228820274207 Delta-E= -0.000000000382 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.228820274207 IErMin= 9 ErrMin= 1.62D-07 ErrMax= 1.62D-07 EMaxC= 1.00D-01 BMatC= 9.95D-12 BMatP= 2.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-03 0.925D-03-0.376D-03-0.212D-02-0.994D-02-0.295D-01 Coeff-Com: -0.147D-01 0.975D-01 0.959D+00 Coeff: -0.491D-03 0.925D-03-0.376D-03-0.212D-02-0.994D-02-0.295D-01 Coeff: -0.147D-01 0.975D-01 0.959D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.63D-08 MaxDP=2.57D-06 DE=-3.82D-10 OVMax= 2.93D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.20D-08 CP: 1.00D+00 2.20D+00 8.46D-01 7.07D-01 7.97D-01 CP: 7.80D-01 7.14D-01 9.85D-01 1.11D+00 E= -831.228820274481 Delta-E= -0.000000000274 Rises=F Damp=F DIIS: error= 6.82D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.228820274481 IErMin=10 ErrMin= 6.82D-08 ErrMax= 6.82D-08 EMaxC= 1.00D-01 BMatC= 5.17D-12 BMatP= 9.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-03 0.103D-02 0.117D-03-0.110D-02-0.876D-02-0.309D-01 Coeff-Com: -0.296D-01 0.413D-02 0.545D+00 0.521D+00 Coeff: -0.550D-03 0.103D-02 0.117D-03-0.110D-02-0.876D-02-0.309D-01 Coeff: -0.296D-01 0.413D-02 0.545D+00 0.521D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=5.21D-07 DE=-2.74D-10 OVMax= 6.01D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 8.82D-09 CP: 1.00D+00 2.20D+00 8.46D-01 7.07D-01 7.97D-01 CP: 7.83D-01 7.17D-01 1.01D+00 1.16D+00 8.21D-01 E= -831.228820274255 Delta-E= 0.000000000226 Rises=F Damp=F DIIS: error= 1.50D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -831.228820274481 IErMin=11 ErrMin= 1.50D-08 ErrMax= 1.50D-08 EMaxC= 1.00D-01 BMatC= 1.87D-13 BMatP= 5.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-04 0.102D-03 0.848D-04 0.562D-04-0.537D-03-0.279D-02 Coeff-Com: -0.493D-02-0.142D-01-0.201D-01 0.135D+00 0.907D+00 Coeff: -0.555D-04 0.102D-03 0.848D-04 0.562D-04-0.537D-03-0.279D-02 Coeff: -0.493D-02-0.142D-01-0.201D-01 0.135D+00 0.907D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.97D-09 MaxDP=2.66D-07 DE= 2.26D-10 OVMax= 4.38D-07 SCF Done: E(UB+HF-LYP) = -831.228820274 A.U. after 11 cycles Convg = 0.4967D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627996746984D+02 PE=-3.536537645494D+03 EE= 1.380966172653D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 18:33:26 2008, MaxMem= 6291456 cpu: 464.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2514 LenP2D= 11238. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 18:33:37 2008, MaxMem= 6291456 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 18:33:37 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 18:34:56 2008, MaxMem= 6291456 cpu: 78.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.06324808D+00 1.67345567D-01-4.85620967D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057516 0.000269375 0.000106151 2 6 0.000056760 -0.000007336 -0.000142334 3 6 0.000218596 -0.000163427 0.000004536 4 6 -0.000274262 0.000312538 0.000348931 5 6 -0.000235391 -0.000346125 -0.000530842 6 7 0.000580842 -0.000163213 0.000328921 7 1 -0.000039408 0.000045943 -0.000002233 8 1 0.000033383 -0.000176499 -0.000035276 9 1 -0.000012964 -0.000018848 0.000068944 10 1 0.000025165 -0.000024812 -0.000023393 11 1 -0.000055083 -0.000032008 -0.000000934 12 47 -0.000186538 0.000727843 -0.000661977 13 47 0.000083955 -0.000324192 0.000211125 14 47 -0.000357345 -0.000237504 0.000405905 15 47 0.000219806 0.000138264 -0.000077523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727843 RMS 0.000259878 Leave Link 716 at Sun Jun 8 18:34:56 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000921107 RMS 0.000178158 Search for a local minimum. Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.47D+00 RLast= 9.21D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00125 0.01460 0.01848 0.01991 0.02011 Eigenvalues --- 0.02021 0.02030 0.02094 0.02129 0.02401 Eigenvalues --- 0.03090 0.06911 0.07309 0.08211 0.08790 Eigenvalues --- 0.10111 0.14768 0.15985 0.16001 0.16027 Eigenvalues --- 0.16034 0.19462 0.21980 0.22175 0.24744 Eigenvalues --- 0.24999 0.25000 0.25893 0.35298 0.35357 Eigenvalues --- 0.35402 0.35423 0.35479 0.41379 0.42120 Eigenvalues --- 0.44868 0.46021 0.50013 0.520841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.22726817D-05. Quartic linear search produced a step of 0.70691. Iteration 1 RMS(Cart)= 0.04076537 RMS(Int)= 0.00052949 Iteration 2 RMS(Cart)= 0.00077158 RMS(Int)= 0.00010489 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00010489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65093 -0.00006 -0.00002 -0.00028 -0.00029 2.65064 R2 2.57803 0.00003 0.00045 0.00059 0.00106 2.57909 R3 2.05026 -0.00004 0.00007 -0.00004 0.00003 2.05029 R4 2.65980 0.00000 -0.00005 0.00008 0.00002 2.65983 R5 2.05014 0.00002 -0.00001 0.00004 0.00002 2.05017 R6 2.66108 -0.00022 0.00035 -0.00031 0.00002 2.66110 R7 2.05207 0.00001 -0.00003 -0.00001 -0.00005 2.05202 R8 2.64960 0.00033 -0.00027 0.00047 0.00019 2.64980 R9 2.05019 0.00001 -0.00006 -0.00002 -0.00008 2.05011 R10 2.57912 -0.00035 -0.00034 -0.00117 -0.00156 2.57756 R11 2.05020 -0.00004 0.00019 0.00008 0.00027 2.05047 R12 4.22004 0.00003 0.00150 0.00213 0.00367 4.22371 R13 5.20405 -0.00022 0.00386 -0.00136 0.00243 5.20648 R14 5.33886 -0.00043 0.00938 -0.00268 0.00666 5.34551 R15 5.15554 0.00018 -0.00339 0.00113 -0.00216 5.15338 R16 5.25827 0.00028 -0.00642 0.00157 -0.00485 5.25342 A1 2.13099 0.00002 0.00024 0.00021 0.00047 2.13145 A2 2.11035 0.00010 -0.00067 0.00006 -0.00063 2.10973 A3 2.04185 -0.00011 0.00043 -0.00026 0.00015 2.04200 A4 2.07677 0.00001 0.00012 0.00015 0.00027 2.07705 A5 2.08841 0.00006 -0.00096 -0.00038 -0.00134 2.08707 A6 2.11800 -0.00007 0.00084 0.00022 0.00107 2.11907 A7 2.07584 -0.00004 -0.00033 -0.00037 -0.00071 2.07513 A8 2.10424 -0.00004 0.00061 0.00014 0.00076 2.10500 A9 2.10311 0.00008 -0.00029 0.00022 -0.00006 2.10305 A10 2.07692 0.00002 0.00001 0.00003 0.00004 2.07696 A11 2.11657 0.00003 -0.00025 0.00012 -0.00012 2.11645 A12 2.08969 -0.00005 0.00024 -0.00016 0.00008 2.08978 A13 2.13089 -0.00003 0.00056 0.00049 0.00109 2.13198 A14 2.11130 0.00003 -0.00103 -0.00093 -0.00198 2.10931 A15 2.04099 0.00000 0.00047 0.00044 0.00089 2.04188 A16 2.07496 0.00002 -0.00061 -0.00052 -0.00116 2.07379 A17 2.09548 -0.00011 -0.00181 -0.00122 -0.00309 2.09239 A18 2.11268 0.00009 0.00238 0.00174 0.00419 2.11687 A19 2.53520 0.00033 0.00553 0.00487 0.01082 2.54603 A20 2.45617 0.00003 -0.00145 -0.00038 -0.00193 2.45424 A21 2.74324 0.00000 -0.00242 -0.00122 -0.00381 2.73943 A22 3.21307 0.00045 -0.00168 -0.00118 -0.00342 3.20965 A23 3.21560 -0.00092 -0.01385 -0.01250 -0.02641 3.18920 A24 1.79006 0.00029 0.00356 0.00373 0.00750 1.79756 D1 0.00009 0.00002 0.00015 -0.00095 -0.00079 -0.00070 D2 -3.14132 0.00003 -0.00023 -0.00052 -0.00074 3.14112 D3 -3.13891 -0.00005 0.00104 -0.00017 0.00088 -3.13803 D4 0.00286 -0.00004 0.00066 0.00026 0.00093 0.00379 D5 -0.00253 0.00001 -0.00062 0.00055 -0.00009 -0.00262 D6 3.12730 0.00002 -0.00639 0.00085 -0.00552 3.12178 D7 3.13656 0.00008 -0.00148 -0.00021 -0.00170 3.13486 D8 -0.01679 0.00009 -0.00725 0.00009 -0.00713 -0.02392 D9 0.00160 -0.00002 0.00029 0.00026 0.00056 0.00216 D10 -3.13928 -0.00001 0.00032 0.00009 0.00041 -3.13887 D11 -3.14017 -0.00003 0.00068 -0.00018 0.00051 -3.13966 D12 0.00213 -0.00002 0.00071 -0.00035 0.00036 0.00249 D13 -0.00087 -0.00002 -0.00027 0.00077 0.00050 -0.00037 D14 3.14126 0.00002 -0.00070 -0.00026 -0.00096 3.14030 D15 3.14001 -0.00003 -0.00030 0.00095 0.00065 3.14066 D16 -0.00104 0.00002 -0.00073 -0.00008 -0.00081 -0.00185 D17 -0.00162 0.00006 -0.00021 -0.00122 -0.00144 -0.00306 D18 -3.13945 0.00004 -0.00077 0.00018 -0.00059 -3.14003 D19 3.13944 0.00001 0.00022 -0.00021 0.00001 3.13944 D20 0.00161 -0.00001 -0.00034 0.00119 0.00086 0.00247 D21 0.00331 -0.00005 0.00065 0.00056 0.00122 0.00454 D22 -3.12640 -0.00006 0.00649 0.00028 0.00678 -3.11962 D23 3.14128 -0.00003 0.00118 -0.00079 0.00040 -3.14150 D24 0.01157 -0.00004 0.00703 -0.00107 0.00596 0.01753 D25 2.07861 -0.00007 -0.03942 -0.00880 -0.04816 2.03046 D26 -1.07500 -0.00007 -0.04533 -0.00851 -0.05376 -1.12876 D27 0.17247 -0.00036 0.00438 -0.01228 -0.00757 0.16490 Item Value Threshold Converged? Maximum Force 0.000921 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.134414 0.001800 NO RMS Displacement 0.041026 0.001200 NO Predicted change in Energy=-1.662939D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 18:34:58 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.297666 0.350433 -0.100409 2 6 0 -0.044874 0.542123 1.246208 3 6 0 0.861996 0.140620 2.244954 4 6 0 2.086233 -0.438711 1.859424 5 6 0 2.362992 -0.597696 0.494021 6 7 0 1.483268 -0.212593 -0.474603 7 1 0 0.622315 0.274452 3.295565 8 1 0 -0.377034 0.651617 -0.894904 9 1 0 -0.998586 0.994347 1.497084 10 1 0 2.813693 -0.760828 2.596981 11 1 0 3.296205 -1.041717 0.163389 12 47 0 1.936371 -0.517590 -2.641927 13 47 0 1.386858 -1.320650 -5.219519 14 47 0 3.629207 0.173630 -4.800214 15 47 0 5.998960 1.529673 -5.323439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402660 0.000000 3 C 2.421408 1.407519 0.000000 4 C 2.768152 2.424807 1.408196 0.000000 5 C 2.349014 2.768175 2.421543 1.402212 0.000000 6 N 1.364797 2.421983 2.811890 2.421235 1.363983 7 H 3.412302 2.171785 1.085882 2.171211 3.411634 8 H 1.084967 2.169489 3.413945 3.852639 3.316269 9 H 2.155661 1.084901 2.179431 3.420680 3.852394 10 H 3.852428 3.419602 2.178452 1.084872 2.156893 11 H 3.316460 3.852773 3.414120 2.168914 1.085062 12 Ag 3.146130 4.490648 5.046695 4.504536 3.165848 13 Ag 5.494010 6.879347 7.624248 7.167871 5.841236 14 Ag 5.763558 7.084765 7.569211 6.863419 5.497924 15 Ag 7.821471 8.981284 9.251943 8.412936 7.182535 6 7 8 9 10 6 N 0.000000 7 H 3.897770 0.000000 8 H 2.093856 4.324463 0.000000 9 H 3.391732 2.525886 2.495074 0.000000 10 H 3.391934 2.522293 4.936497 4.338650 0.000000 11 H 2.093137 4.323484 4.180915 4.936550 2.496815 12 Ag 2.235089 6.132527 3.125856 5.294462 5.317426 13 Ag 4.873532 8.696869 5.069857 7.494151 7.965358 14 Ag 4.844083 8.636736 5.615148 7.857863 7.500451 15 Ag 6.851145 10.235776 7.812568 9.786304 8.838856 11 12 13 14 15 11 H 0.000000 12 Ag 3.161275 0.000000 13 Ag 5.718313 2.755150 0.000000 14 Ag 5.121066 2.828725 2.727052 0.000000 15 Ag 6.634924 5.280760 5.422787 2.779991 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3819919 0.1455129 0.1081618 Leave Link 202 at Sun Jun 8 18:35:00 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.1270611195 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 18:35:01 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2513 LenP2D= 11233. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 961 NPtTot= 163746 NUsed= 168102 NTot= 168118 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 18:35:08 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 18:35:08 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6071.95801919583 Leave Link 401 at Sun Jun 8 18:35:32 2008, MaxMem= 6291456 cpu: 23.4 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168101 words used for storage of precomputed grid. IEnd= 270054 IEndB= 270054 NGot= 6291456 MDV= 6063803 LenX= 6063803 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.227747726186 DIIS: error= 1.98D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.227747726186 IErMin= 1 ErrMin= 1.98D-03 ErrMax= 1.98D-03 EMaxC= 1.00D-01 BMatC= 1.56D-03 BMatP= 1.56D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.98D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 GapD= 0.088 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.17D-04 MaxDP=5.78D-03 OVMax= 1.06D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.58D-04 CP: 1.00D+00 E= -831.228264685299 Delta-E= -0.000516959114 Rises=F Damp=T DIIS: error= 1.14D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.228264685299 IErMin= 2 ErrMin= 1.14D-03 ErrMax= 1.14D-03 EMaxC= 1.00D-01 BMatC= 4.64D-04 BMatP= 1.56D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: -0.118D+01 0.218D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.116D+01 0.216D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.93D-04 MaxDP=3.54D-03 DE=-5.17D-04 OVMax= 1.47D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.10D-05 CP: 1.00D+00 2.19D+00 E= -831.228842742152 Delta-E= -0.000578056852 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.228842742152 IErMin= 3 ErrMin= 1.13D-04 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 8.40D-06 BMatP= 4.64D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.541D+00 0.992D+00 0.549D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.540D+00 0.991D+00 0.549D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=6.00D-04 DE=-5.78D-04 OVMax= 8.92D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.39D-05 CP: 1.00D+00 2.20D+00 8.16D-01 E= -831.228844626781 Delta-E= -0.000001884629 Rises=F Damp=F DIIS: error= 6.74D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.228844626781 IErMin= 4 ErrMin= 6.74D-05 ErrMax= 6.74D-05 EMaxC= 1.00D-01 BMatC= 2.28D-06 BMatP= 8.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.790D-01 0.142D+00 0.342D+00 0.596D+00 Coeff: -0.790D-01 0.142D+00 0.342D+00 0.596D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.92D-06 MaxDP=1.77D-04 DE=-1.88D-06 OVMax= 3.81D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.85D-06 CP: 1.00D+00 2.20D+00 8.37D-01 6.54D-01 E= -831.228845269267 Delta-E= -0.000000642487 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.228845269267 IErMin= 5 ErrMin= 1.91D-05 ErrMax= 1.91D-05 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 2.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.970D-02 0.159D-01 0.159D+00 0.342D+00 0.493D+00 Coeff: -0.970D-02 0.159D-01 0.159D+00 0.342D+00 0.493D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=6.11D-05 DE=-6.42D-07 OVMax= 9.25D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.76D-06 CP: 1.00D+00 2.20D+00 8.45D-01 6.86D-01 7.81D-01 E= -831.228845319692 Delta-E= -0.000000050425 Rises=F Damp=F DIIS: error= 7.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.228845319692 IErMin= 6 ErrMin= 7.39D-06 ErrMax= 7.39D-06 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 1.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-01-0.198D-01 0.171D-01 0.657D-01 0.277D+00 0.650D+00 Coeff: 0.105D-01-0.198D-01 0.171D-01 0.657D-01 0.277D+00 0.650D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.06D-07 MaxDP=2.79D-05 DE=-5.04D-08 OVMax= 4.33D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.97D-07 CP: 1.00D+00 2.20D+00 8.52D-01 7.00D-01 7.92D-01 CP: 7.36D-01 E= -831.228845325380 Delta-E= -0.000000005688 Rises=F Damp=F DIIS: error= 3.57D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.228845325380 IErMin= 7 ErrMin= 3.57D-06 ErrMax= 3.57D-06 EMaxC= 1.00D-01 BMatC= 5.79D-09 BMatP= 2.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.794D-02-0.148D-01-0.305D-02 0.124D-01 0.136D+00 0.433D+00 Coeff-Com: 0.429D+00 Coeff: 0.794D-02-0.148D-01-0.305D-02 0.124D-01 0.136D+00 0.433D+00 Coeff: 0.429D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.28D-07 MaxDP=9.45D-06 DE=-5.69D-09 OVMax= 1.82D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.17D-07 CP: 1.00D+00 2.20D+00 8.53D-01 6.98D-01 8.10D-01 CP: 7.69D-01 6.91D-01 E= -831.228845326962 Delta-E= -0.000000001582 Rises=F Damp=F DIIS: error= 3.83D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.228845326962 IErMin= 8 ErrMin= 3.83D-07 ErrMax= 3.83D-07 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 5.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-02-0.450D-02-0.320D-02-0.180D-02 0.303D-01 0.127D+00 Coeff-Com: 0.186D+00 0.664D+00 Coeff: 0.243D-02-0.450D-02-0.320D-02-0.180D-02 0.303D-01 0.127D+00 Coeff: 0.186D+00 0.664D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=3.76D-06 DE=-1.58D-09 OVMax= 6.06D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.82D-08 CP: 1.00D+00 2.20D+00 8.52D-01 6.99D-01 8.18D-01 CP: 7.84D-01 6.64D-01 9.50D-01 E= -831.228845327276 Delta-E= -0.000000000314 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.228845327276 IErMin= 9 ErrMin= 1.62D-07 ErrMax= 1.62D-07 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 1.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-03 0.101D-02-0.395D-03-0.223D-02-0.120D-01-0.323D-01 Coeff-Com: -0.122D-01 0.165D+00 0.894D+00 Coeff: -0.538D-03 0.101D-02-0.395D-03-0.223D-02-0.120D-01-0.323D-01 Coeff: -0.122D-01 0.165D+00 0.894D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.38D-08 MaxDP=2.57D-06 DE=-3.14D-10 OVMax= 3.03D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.18D-08 CP: 1.00D+00 2.20D+00 8.52D-01 6.99D-01 8.20D-01 CP: 7.88D-01 7.02D-01 1.06D+00 1.07D+00 E= -831.228845327447 Delta-E= -0.000000000171 Rises=F Damp=F DIIS: error= 6.80D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.228845327447 IErMin=10 ErrMin= 6.80D-08 ErrMax= 6.80D-08 EMaxC= 1.00D-01 BMatC= 4.77D-12 BMatP= 1.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-03 0.102D-02 0.106D-03-0.106D-02-0.983D-02-0.310D-01 Coeff-Com: -0.250D-01 0.299D-01 0.496D+00 0.540D+00 Coeff: -0.545D-03 0.102D-02 0.106D-03-0.106D-02-0.983D-02-0.310D-01 Coeff: -0.250D-01 0.299D-01 0.496D+00 0.540D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=5.49D-07 DE=-1.71D-10 OVMax= 6.60D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 9.04D-09 CP: 1.00D+00 2.20D+00 8.52D-01 6.99D-01 8.20D-01 CP: 7.90D-01 7.08D-01 1.08D+00 1.10D+00 7.95D-01 E= -831.228845327220 Delta-E= 0.000000000227 Rises=F Damp=F DIIS: error= 1.30D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -831.228845327447 IErMin=11 ErrMin= 1.30D-08 ErrMax= 1.30D-08 EMaxC= 1.00D-01 BMatC= 1.92D-13 BMatP= 4.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-04 0.948D-04 0.835D-04 0.648D-04-0.569D-03-0.260D-02 Coeff-Com: -0.428D-02-0.168D-01-0.170D-01 0.146D+00 0.895D+00 Coeff: -0.516D-04 0.948D-04 0.835D-04 0.648D-04-0.569D-03-0.260D-02 Coeff: -0.428D-02-0.168D-01-0.170D-01 0.146D+00 0.895D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.73D-09 MaxDP=2.66D-07 DE= 2.27D-10 OVMax= 3.47D-07 SCF Done: E(UB+HF-LYP) = -831.228845327 A.U. after 11 cycles Convg = 0.4726D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.628001966604D+02 PE=-3.535712348614D+03 EE= 1.380556245507D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 18:43:18 2008, MaxMem= 6291456 cpu: 464.2 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2513 LenP2D= 11233. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 18:43:29 2008, MaxMem= 6291456 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 18:43:29 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 18:44:47 2008, MaxMem= 6291456 cpu: 77.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.04967185D+00 1.76899593D-01-4.87351832D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175506 0.000311907 -0.000096372 2 6 -0.000058034 0.000012069 -0.000233996 3 6 0.000350759 -0.000253654 -0.000056885 4 6 -0.000435466 0.000555103 0.000406361 5 6 0.000517554 -0.000831106 -0.000203848 6 7 -0.000147988 0.000166843 0.000046857 7 1 -0.000085184 0.000069312 -0.000004003 8 1 0.000043483 -0.000264781 -0.000064522 9 1 0.000010997 -0.000035582 0.000195978 10 1 0.000047358 -0.000071353 -0.000033868 11 1 -0.000153292 0.000024853 -0.000117082 12 47 -0.000147010 0.000739686 -0.000602918 13 47 0.000026754 -0.000343949 0.000262762 14 47 -0.000485825 -0.000287097 0.000600419 15 47 0.000340386 0.000207748 -0.000098884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831106 RMS 0.000307088 Leave Link 716 at Sun Jun 8 18:44:48 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000756526 RMS 0.000201980 Search for a local minimum. Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.51D+00 RLast= 8.05D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00130 0.01124 0.01758 0.01991 0.02008 Eigenvalues --- 0.02020 0.02030 0.02089 0.02119 0.02179 Eigenvalues --- 0.02836 0.06113 0.07056 0.08195 0.08684 Eigenvalues --- 0.10975 0.14364 0.15977 0.16002 0.16019 Eigenvalues --- 0.16030 0.18520 0.22014 0.22146 0.24876 Eigenvalues --- 0.24997 0.25000 0.28805 0.35298 0.35391 Eigenvalues --- 0.35405 0.35424 0.35599 0.41413 0.42137 Eigenvalues --- 0.44510 0.45591 0.51168 0.562601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.56058936D-05. Quartic linear search produced a step of 0.87567. Iteration 1 RMS(Cart)= 0.03780228 RMS(Int)= 0.00049209 Iteration 2 RMS(Cart)= 0.00065454 RMS(Int)= 0.00013135 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00013135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65064 -0.00001 -0.00025 -0.00033 -0.00058 2.65007 R2 2.57909 -0.00025 0.00093 0.00051 0.00145 2.58054 R3 2.05029 -0.00005 0.00003 -0.00002 0.00000 2.05029 R4 2.65983 0.00007 0.00002 0.00027 0.00028 2.66010 R5 2.05017 0.00002 0.00002 0.00002 0.00004 2.05021 R6 2.66110 -0.00027 0.00002 -0.00033 -0.00032 2.66078 R7 2.05202 0.00002 -0.00004 -0.00001 -0.00005 2.05197 R8 2.64980 0.00034 0.00017 0.00044 0.00060 2.65040 R9 2.05011 0.00003 -0.00007 0.00000 -0.00007 2.05004 R10 2.57756 0.00016 -0.00137 -0.00077 -0.00220 2.57536 R11 2.05047 -0.00011 0.00023 0.00004 0.00028 2.05075 R12 4.22371 -0.00023 0.00321 0.00137 0.00463 4.22833 R13 5.20648 -0.00030 0.00213 -0.00255 -0.00052 5.20596 R14 5.34551 -0.00064 0.00583 -0.00702 -0.00124 5.34428 R15 5.15338 0.00032 -0.00189 0.00264 0.00090 5.15428 R16 5.25342 0.00042 -0.00425 0.00435 0.00010 5.25353 A1 2.13145 -0.00007 0.00041 -0.00003 0.00040 2.13185 A2 2.10973 0.00020 -0.00055 0.00021 -0.00035 2.10938 A3 2.04200 -0.00013 0.00014 -0.00018 -0.00005 2.04195 A4 2.07705 0.00000 0.00024 0.00009 0.00033 2.07737 A5 2.08707 0.00020 -0.00117 -0.00004 -0.00121 2.08587 A6 2.11907 -0.00020 0.00093 -0.00005 0.00088 2.11995 A7 2.07513 0.00009 -0.00062 -0.00010 -0.00074 2.07439 A8 2.10500 -0.00016 0.00067 -0.00013 0.00055 2.10556 A9 2.10305 0.00006 -0.00005 0.00023 0.00019 2.10324 A10 2.07696 0.00001 0.00003 -0.00005 -0.00002 2.07694 A11 2.11645 0.00007 -0.00011 0.00029 0.00018 2.11663 A12 2.08978 -0.00008 0.00007 -0.00023 -0.00016 2.08962 A13 2.13198 -0.00026 0.00095 0.00021 0.00121 2.13319 A14 2.10931 0.00029 -0.00174 -0.00057 -0.00233 2.10699 A15 2.04188 -0.00003 0.00078 0.00036 0.00112 2.04300 A16 2.07379 0.00023 -0.00102 -0.00011 -0.00118 2.07262 A17 2.09239 -0.00010 -0.00271 -0.00090 -0.00368 2.08871 A18 2.11687 -0.00013 0.00367 0.00104 0.00481 2.12168 A19 2.54603 0.00034 0.00948 0.00466 0.01473 2.56075 A20 2.45424 0.00002 -0.00169 0.00011 -0.00174 2.45251 A21 2.73943 0.00004 -0.00334 -0.00050 -0.00409 2.73534 A22 3.20965 0.00039 -0.00300 -0.00093 -0.00455 3.20510 A23 3.18920 -0.00076 -0.02312 -0.01036 -0.03345 3.15574 A24 1.79756 0.00038 0.00657 0.00390 0.01076 1.80832 D1 -0.00070 0.00005 -0.00070 0.00081 0.00012 -0.00058 D2 3.14112 0.00006 -0.00065 0.00063 -0.00001 3.14110 D3 -3.13803 -0.00007 0.00077 -0.00073 0.00004 -3.13799 D4 0.00379 -0.00006 0.00082 -0.00091 -0.00010 0.00370 D5 -0.00262 0.00001 -0.00008 0.00023 0.00013 -0.00250 D6 3.12178 0.00003 -0.00483 0.00211 -0.00270 3.11908 D7 3.13486 0.00012 -0.00149 0.00171 0.00020 3.13507 D8 -0.02392 0.00015 -0.00624 0.00359 -0.00262 -0.02654 D9 0.00216 -0.00003 0.00049 -0.00074 -0.00025 0.00191 D10 -3.13887 -0.00002 0.00036 -0.00052 -0.00016 -3.13903 D11 -3.13966 -0.00004 0.00044 -0.00056 -0.00011 -3.13977 D12 0.00249 -0.00003 0.00031 -0.00034 -0.00002 0.00247 D13 -0.00037 -0.00004 0.00044 -0.00030 0.00013 -0.00024 D14 3.14030 0.00004 -0.00084 0.00051 -0.00034 3.13996 D15 3.14066 -0.00005 0.00057 -0.00052 0.00005 3.14071 D16 -0.00185 0.00003 -0.00071 0.00029 -0.00042 -0.00228 D17 -0.00306 0.00010 -0.00126 0.00138 0.00012 -0.00294 D18 -3.14003 0.00004 -0.00051 0.00059 0.00008 -3.13995 D19 3.13944 0.00002 0.00001 0.00058 0.00058 3.14002 D20 0.00247 -0.00004 0.00075 -0.00021 0.00054 0.00301 D21 0.00454 -0.00008 0.00107 -0.00134 -0.00025 0.00428 D22 -3.11962 -0.00011 0.00594 -0.00323 0.00272 -3.11690 D23 -3.14150 -0.00002 0.00035 -0.00058 -0.00022 3.14146 D24 0.01753 -0.00005 0.00522 -0.00247 0.00275 0.02027 D25 2.03046 -0.00006 -0.04217 0.00799 -0.03409 1.99637 D26 -1.12876 -0.00003 -0.04707 0.00991 -0.03706 -1.16582 D27 0.16490 -0.00031 -0.00663 -0.01912 -0.02536 0.13954 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.119674 0.001800 NO RMS Displacement 0.038036 0.001200 NO Predicted change in Energy=-2.083930D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 18:44:50 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318083 0.370275 -0.103591 2 6 0 -0.036400 0.560439 1.239829 3 6 0 0.851651 0.137777 2.246929 4 6 0 2.069545 -0.460830 1.871514 5 6 0 2.358599 -0.616986 0.508005 6 7 0 1.498395 -0.211674 -0.468238 7 1 0 0.602597 0.270007 3.295533 8 1 0 -0.342368 0.687724 -0.903709 9 1 0 -0.985148 1.028085 1.481163 10 1 0 2.783300 -0.799568 2.614937 11 1 0 3.288224 -1.075984 0.187385 12 47 0 1.961167 -0.513813 -2.636447 13 47 0 1.413282 -1.375995 -5.194924 14 47 0 3.625104 0.174653 -4.817115 15 47 0 5.949241 1.593002 -5.378658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402355 0.000000 3 C 2.421507 1.407666 0.000000 4 C 2.767561 2.424256 1.408025 0.000000 5 C 2.347859 2.767294 2.421655 1.402531 0.000000 6 N 1.365565 2.422653 2.812921 2.421308 1.362821 7 H 3.412484 2.172230 1.085856 2.171149 3.411833 8 H 1.084969 2.169003 3.413889 3.852059 3.315181 9 H 2.154663 1.084923 2.180109 3.420583 3.851485 10 H 3.851782 3.419247 2.178375 1.084835 2.157051 11 H 3.316334 3.852096 3.413477 2.167921 1.085209 12 Ag 3.145901 4.491081 5.050045 4.509575 3.171148 13 Ag 5.492776 6.874402 7.614992 7.155610 5.830362 14 Ag 5.761246 7.088160 7.589079 6.896474 5.530609 15 Ag 7.812255 8.983232 9.287232 8.475569 7.240826 6 7 8 9 10 6 N 0.000000 7 H 3.898774 0.000000 8 H 2.094506 4.324474 0.000000 9 H 3.391925 2.527361 2.493317 0.000000 10 H 3.391544 2.522433 4.935859 4.339005 0.000000 11 H 2.092932 4.322599 4.181190 4.935856 2.494867 12 Ag 2.237538 6.135835 3.122874 5.292725 5.323025 13 Ag 4.868721 8.686448 5.075014 7.490141 7.950041 14 Ag 4.856425 8.657926 5.596322 7.851820 7.542754 15 Ag 6.868705 10.275140 7.773611 9.770467 8.924412 11 12 13 14 15 11 H 0.000000 12 Ag 3.170355 0.000000 13 Ag 5.707422 2.754875 0.000000 14 Ag 5.169391 2.828071 2.727528 0.000000 15 Ag 6.722004 5.278553 5.424355 2.780046 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3850609 0.1445300 0.1080246 Leave Link 202 at Sun Jun 8 18:44:52 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 860.7485450403 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 18:44:52 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11229. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 962 NPtTot= 163746 NUsed= 168106 NTot= 168122 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 18:45:00 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 18:45:00 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6072.23350385146 Leave Link 401 at Sun Jun 8 18:45:23 2008, MaxMem= 6291456 cpu: 23.4 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168105 words used for storage of precomputed grid. IEnd= 270058 IEndB= 270058 NGot= 6291456 MDV= 6063799 LenX= 6063799 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.227935596785 DIIS: error= 1.87D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.227935596785 IErMin= 1 ErrMin= 1.87D-03 ErrMax= 1.87D-03 EMaxC= 1.00D-01 BMatC= 1.32D-03 BMatP= 1.32D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.87D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 GapD= 0.089 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.99D-04 MaxDP=5.43D-03 OVMax= 9.85D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.50D-04 CP: 1.00D+00 E= -831.228378253879 Delta-E= -0.000442657093 Rises=F Damp=T DIIS: error= 1.07D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.228378253879 IErMin= 2 ErrMin= 1.07D-03 ErrMax= 1.07D-03 EMaxC= 1.00D-01 BMatC= 3.93D-04 BMatP= 1.32D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 Coeff-Com: -0.118D+01 0.218D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.116D+01 0.216D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.82D-04 MaxDP=3.28D-03 DE=-4.43D-04 OVMax= 1.34D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.81D-05 CP: 1.00D+00 2.19D+00 E= -831.228873490208 Delta-E= -0.000495236329 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.228873490208 IErMin= 3 ErrMin= 1.15D-04 ErrMax= 1.15D-04 EMaxC= 1.00D-01 BMatC= 7.24D-06 BMatP= 3.93D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.544D+00 0.999D+00 0.546D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.544D+00 0.997D+00 0.546D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=5.45D-04 DE=-4.95D-04 OVMax= 8.67D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 1.00D+00 2.20D+00 8.11D-01 E= -831.228875131924 Delta-E= -0.000001641716 Rises=F Damp=F DIIS: error= 6.64D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.228875131924 IErMin= 4 ErrMin= 6.64D-05 ErrMax= 6.64D-05 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 7.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.729D-01 0.131D+00 0.345D+00 0.598D+00 Coeff: -0.729D-01 0.131D+00 0.345D+00 0.598D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.43D-06 MaxDP=1.60D-04 DE=-1.64D-06 OVMax= 3.53D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.44D-06 CP: 1.00D+00 2.20D+00 8.37D-01 6.59D-01 E= -831.228875712356 Delta-E= -0.000000580432 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.228875712356 IErMin= 5 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 2.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.948D-02 0.155D-01 0.162D+00 0.336D+00 0.496D+00 Coeff: -0.948D-02 0.155D-01 0.162D+00 0.336D+00 0.496D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=5.40D-05 DE=-5.80D-07 OVMax= 8.29D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 2.20D+00 8.45D-01 6.83D-01 7.83D-01 E= -831.228875750932 Delta-E= -0.000000038576 Rises=F Damp=F DIIS: error= 6.91D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.228875750932 IErMin= 6 ErrMin= 6.91D-06 ErrMax= 6.91D-06 EMaxC= 1.00D-01 BMatC= 2.19D-08 BMatP= 1.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-01-0.206D-01 0.157D-01 0.593D-01 0.292D+00 0.643D+00 Coeff: 0.110D-01-0.206D-01 0.157D-01 0.593D-01 0.292D+00 0.643D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.94D-07 MaxDP=2.60D-05 DE=-3.86D-08 OVMax= 3.58D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.99D-07 CP: 1.00D+00 2.20D+00 8.52D-01 6.98D-01 8.07D-01 CP: 7.57D-01 E= -831.228875756159 Delta-E= -0.000000005227 Rises=F Damp=F DIIS: error= 3.00D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.228875756159 IErMin= 7 ErrMin= 3.00D-06 ErrMax= 3.00D-06 EMaxC= 1.00D-01 BMatC= 4.69D-09 BMatP= 2.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.818D-02-0.152D-01-0.360D-02 0.102D-01 0.150D+00 0.423D+00 Coeff-Com: 0.427D+00 Coeff: 0.818D-02-0.152D-01-0.360D-02 0.102D-01 0.150D+00 0.423D+00 Coeff: 0.427D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.91D-07 MaxDP=8.69D-06 DE=-5.23D-09 OVMax= 1.60D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.03D-07 CP: 1.00D+00 2.20D+00 8.53D-01 6.96D-01 8.25D-01 CP: 7.79D-01 6.95D-01 E= -831.228875757436 Delta-E= -0.000000001277 Rises=F Damp=F DIIS: error= 3.53D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.228875757436 IErMin= 8 ErrMin= 3.53D-07 ErrMax= 3.53D-07 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 4.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-02-0.406D-02-0.325D-02-0.237D-02 0.309D-01 0.105D+00 Coeff-Com: 0.171D+00 0.700D+00 Coeff: 0.220D-02-0.406D-02-0.325D-02-0.237D-02 0.309D-01 0.105D+00 Coeff: 0.171D+00 0.700D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.52D-08 MaxDP=3.83D-06 DE=-1.28D-09 OVMax= 4.46D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.45D-08 CP: 1.00D+00 2.20D+00 8.53D-01 6.97D-01 8.33D-01 CP: 7.89D-01 7.01D-01 1.02D+00 E= -831.228875757691 Delta-E= -0.000000000256 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.228875757691 IErMin= 9 ErrMin= 1.49D-07 ErrMax= 1.49D-07 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 1.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.638D-03 0.120D-02-0.448D-03-0.248D-02-0.154D-01-0.365D-01 Coeff-Com: -0.116D-01 0.234D+00 0.832D+00 Coeff: -0.638D-03 0.120D-02-0.448D-03-0.248D-02-0.154D-01-0.365D-01 Coeff: -0.116D-01 0.234D+00 0.832D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.06D-08 MaxDP=2.43D-06 DE=-2.56D-10 OVMax= 2.96D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.17D-08 CP: 1.00D+00 2.20D+00 8.53D-01 6.97D-01 8.35D-01 CP: 7.95D-01 7.35D-01 1.13D+00 1.06D+00 E= -831.228875757935 Delta-E= -0.000000000244 Rises=F Damp=F DIIS: error= 5.75D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.228875757935 IErMin=10 ErrMin= 5.75D-08 ErrMax= 5.75D-08 EMaxC= 1.00D-01 BMatC= 3.80D-12 BMatP= 1.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-03 0.993D-03 0.925D-04-0.990D-03-0.107D-01-0.286D-01 Coeff-Com: -0.232D-01 0.427D-01 0.434D+00 0.586D+00 Coeff: -0.532D-03 0.993D-03 0.925D-04-0.990D-03-0.107D-01-0.286D-01 Coeff: -0.232D-01 0.427D-01 0.434D+00 0.586D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=5.43D-07 DE=-2.44D-10 OVMax= 1.07D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.63D-09 CP: 1.00D+00 2.20D+00 8.53D-01 6.97D-01 8.35D-01 CP: 7.98D-01 7.47D-01 1.16D+00 1.07D+00 7.65D-01 E= -831.228875757919 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 1.53D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -831.228875757935 IErMin=11 ErrMin= 1.53D-08 ErrMax= 1.53D-08 EMaxC= 1.00D-01 BMatC= 2.44D-13 BMatP= 3.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.717D-04 0.132D-03 0.930D-04 0.443D-04-0.102D-02-0.354D-02 Coeff-Com: -0.514D-02-0.171D-01 0.326D-03 0.197D+00 0.829D+00 Coeff: -0.717D-04 0.132D-03 0.930D-04 0.443D-04-0.102D-02-0.354D-02 Coeff: -0.514D-02-0.171D-01 0.326D-03 0.197D+00 0.829D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.26D-09 MaxDP=2.23D-07 DE= 1.68D-11 OVMax= 3.48D-07 SCF Done: E(UB+HF-LYP) = -831.228875758 A.U. after 11 cycles Convg = 0.5261D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.628010195192D+02 PE=-3.534962588587D+03 EE= 1.380184148269D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 18:53:09 2008, MaxMem= 6291456 cpu: 463.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11229. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 18:53:20 2008, MaxMem= 6291456 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 18:53:20 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 18:54:38 2008, MaxMem= 6291456 cpu: 77.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.03853758D+00 1.84177221D-01-4.89362485D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000470398 0.000166351 -0.000366894 2 6 -0.000155669 0.000073923 -0.000229036 3 6 0.000373685 -0.000281386 -0.000133232 4 6 -0.000537314 0.000646730 0.000332193 5 6 0.001436492 -0.001269115 0.000367844 6 7 -0.001107166 0.000678481 -0.000417470 7 1 -0.000113864 0.000088916 -0.000001433 8 1 0.000064539 -0.000273546 -0.000083498 9 1 0.000036475 -0.000048592 0.000311208 10 1 0.000056255 -0.000101644 -0.000031403 11 1 -0.000248397 0.000090335 -0.000256981 12 47 -0.000159850 0.000593320 -0.000226580 13 47 0.000033217 -0.000302703 0.000214530 14 47 -0.000499803 -0.000281351 0.000619053 15 47 0.000351002 0.000220282 -0.000098300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001436492 RMS 0.000447425 Leave Link 716 at Sun Jun 8 18:54:38 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000847420 RMS 0.000260950 Search for a local minimum. Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 1.46D+00 RLast= 6.92D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00137 0.00724 0.01694 0.01989 0.01999 Eigenvalues --- 0.02021 0.02031 0.02056 0.02102 0.02135 Eigenvalues --- 0.02740 0.05479 0.07050 0.08160 0.08665 Eigenvalues --- 0.11165 0.14517 0.15981 0.16003 0.16024 Eigenvalues --- 0.16032 0.18053 0.22030 0.22140 0.24987 Eigenvalues --- 0.24995 0.25010 0.30180 0.35298 0.35398 Eigenvalues --- 0.35408 0.35425 0.35657 0.41373 0.42127 Eigenvalues --- 0.44450 0.45490 0.51044 0.681831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.22851855D-05. Quartic linear search produced a step of 1.02551. Iteration 1 RMS(Cart)= 0.03935218 RMS(Int)= 0.00056540 Iteration 2 RMS(Cart)= 0.00068416 RMS(Int)= 0.00013719 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00013719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65007 0.00009 -0.00059 0.00001 -0.00058 2.64949 R2 2.58054 -0.00061 0.00149 -0.00036 0.00115 2.58169 R3 2.05029 -0.00006 0.00000 -0.00006 -0.00005 2.05024 R4 2.66010 0.00011 0.00029 0.00012 0.00039 2.66050 R5 2.05021 0.00002 0.00004 0.00001 0.00005 2.05026 R6 2.66078 -0.00022 -0.00033 -0.00024 -0.00059 2.66019 R7 2.05197 0.00003 -0.00005 0.00004 -0.00001 2.05196 R8 2.65040 0.00025 0.00062 0.00023 0.00084 2.65124 R9 2.05004 0.00005 -0.00007 0.00005 -0.00002 2.05002 R10 2.57536 0.00085 -0.00225 0.00056 -0.00175 2.57360 R11 2.05075 -0.00018 0.00029 -0.00017 0.00011 2.05086 R12 4.22833 -0.00054 0.00475 -0.00192 0.00287 4.23120 R13 5.20596 -0.00027 -0.00053 -0.00207 -0.00273 5.20323 R14 5.34428 -0.00068 -0.00127 -0.00718 -0.00848 5.33580 R15 5.15428 0.00034 0.00092 0.00237 0.00346 5.15774 R16 5.25353 0.00044 0.00011 0.00453 0.00464 5.25817 A1 2.13185 -0.00016 0.00041 -0.00032 0.00011 2.13197 A2 2.10938 0.00027 -0.00036 0.00059 0.00022 2.10959 A3 2.04195 -0.00012 -0.00005 -0.00027 -0.00033 2.04162 A4 2.07737 -0.00001 0.00034 -0.00013 0.00021 2.07758 A5 2.08587 0.00033 -0.00124 0.00092 -0.00032 2.08555 A6 2.11995 -0.00031 0.00090 -0.00079 0.00011 2.12005 A7 2.07439 0.00023 -0.00076 0.00039 -0.00039 2.07400 A8 2.10556 -0.00026 0.00057 -0.00059 -0.00001 2.10555 A9 2.10324 0.00003 0.00019 0.00020 0.00040 2.10364 A10 2.07694 0.00000 -0.00002 0.00001 -0.00001 2.07693 A11 2.11663 0.00009 0.00018 0.00022 0.00041 2.11703 A12 2.08962 -0.00009 -0.00016 -0.00023 -0.00040 2.08922 A13 2.13319 -0.00050 0.00124 -0.00069 0.00059 2.13378 A14 2.10699 0.00058 -0.00239 0.00114 -0.00126 2.10572 A15 2.04300 -0.00008 0.00115 -0.00046 0.00067 2.04367 A16 2.07262 0.00044 -0.00121 0.00073 -0.00052 2.07210 A17 2.08871 -0.00003 -0.00378 -0.00008 -0.00393 2.08478 A18 2.12168 -0.00041 0.00493 -0.00061 0.00443 2.12612 A19 2.56075 0.00032 0.01510 0.00289 0.01861 2.57936 A20 2.45251 -0.00001 -0.00178 -0.00014 -0.00219 2.45032 A21 2.73534 0.00005 -0.00419 -0.00035 -0.00490 2.73044 A22 3.20510 0.00027 -0.00467 -0.00062 -0.00587 3.19924 A23 3.15574 -0.00045 -0.03431 -0.00606 -0.04030 3.11544 A24 1.80832 0.00049 0.01103 0.00334 0.01468 1.82301 D1 -0.00058 0.00005 0.00013 0.00025 0.00039 -0.00019 D2 3.14110 0.00006 -0.00002 0.00065 0.00064 -3.14144 D3 -3.13799 -0.00007 0.00004 -0.00104 -0.00099 -3.13897 D4 0.00370 -0.00006 -0.00010 -0.00064 -0.00074 0.00296 D5 -0.00250 0.00000 0.00013 0.00011 0.00022 -0.00228 D6 3.11908 0.00004 -0.00277 0.00253 -0.00021 3.11887 D7 3.13507 0.00011 0.00021 0.00136 0.00155 3.13662 D8 -0.02654 0.00015 -0.00269 0.00378 0.00111 -0.02543 D9 0.00191 -0.00003 -0.00026 -0.00016 -0.00041 0.00150 D10 -3.13903 -0.00002 -0.00017 -0.00021 -0.00038 -3.13941 D11 -3.13977 -0.00004 -0.00011 -0.00056 -0.00066 -3.14043 D12 0.00247 -0.00003 -0.00002 -0.00061 -0.00063 0.00184 D13 -0.00024 -0.00004 0.00014 -0.00029 -0.00016 -0.00040 D14 3.13996 0.00005 -0.00034 0.00067 0.00032 3.14028 D15 3.14071 -0.00005 0.00005 -0.00023 -0.00019 3.14052 D16 -0.00228 0.00004 -0.00043 0.00072 0.00028 -0.00199 D17 -0.00294 0.00010 0.00012 0.00068 0.00079 -0.00215 D18 -3.13995 0.00004 0.00008 0.00065 0.00074 -3.13922 D19 3.14002 0.00001 0.00059 -0.00026 0.00033 3.14035 D20 0.00301 -0.00005 0.00055 -0.00028 0.00027 0.00328 D21 0.00428 -0.00008 -0.00026 -0.00058 -0.00082 0.00346 D22 -3.11690 -0.00012 0.00279 -0.00306 -0.00027 -3.11718 D23 3.14146 -0.00001 -0.00023 -0.00056 -0.00077 3.14069 D24 0.02027 -0.00005 0.00282 -0.00303 -0.00023 0.02005 D25 1.99637 -0.00005 -0.03496 0.00552 -0.02935 1.96702 D26 -1.16582 -0.00001 -0.03800 0.00803 -0.02986 -1.19567 D27 0.13954 -0.00021 -0.02601 -0.01302 -0.03864 0.10089 Item Value Threshold Converged? Maximum Force 0.000847 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.122720 0.001800 NO RMS Displacement 0.039584 0.001200 NO Predicted change in Energy=-2.197566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 18:54:41 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338794 0.391428 -0.106790 2 6 0 -0.027430 0.579228 1.233489 3 6 0 0.841406 0.134386 2.248058 4 6 0 2.052115 -0.483704 1.882264 5 6 0 2.353399 -0.636782 0.520597 6 7 0 1.512937 -0.209772 -0.462276 7 1 0 0.582789 0.264729 3.294574 8 1 0 -0.307022 0.724816 -0.912313 9 1 0 -0.970605 1.061993 1.466885 10 1 0 2.751483 -0.840343 2.630951 11 1 0 3.278166 -1.111365 0.208532 12 47 0 1.987193 -0.502839 -2.630816 13 47 0 1.442989 -1.435856 -5.163542 14 47 0 3.622373 0.173250 -4.831205 15 47 0 5.896681 1.657943 -5.435795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402048 0.000000 3 C 2.421570 1.407874 0.000000 4 C 2.767248 2.423889 1.407713 0.000000 5 C 2.347224 2.766810 2.421765 1.402976 0.000000 6 N 1.366171 2.422988 2.813417 2.421285 1.361893 7 H 3.412457 2.172406 1.085849 2.171103 3.412145 8 H 1.084940 2.168833 3.414007 3.851715 3.314366 9 H 2.154214 1.084950 2.180383 3.420315 3.851013 10 H 3.851435 3.419128 2.178325 1.084822 2.157198 11 H 3.316282 3.851701 3.413116 2.167611 1.085269 12 Ag 3.144461 4.490259 5.051960 4.513587 3.175445 13 Ag 5.488985 6.866200 7.599960 7.135896 5.811781 14 Ag 5.757568 7.089880 7.606001 6.925891 5.559517 15 Ag 7.803361 8.985436 9.323016 8.539398 7.300631 6 7 8 9 10 6 N 0.000000 7 H 3.899263 0.000000 8 H 2.094813 4.324505 0.000000 9 H 3.392202 2.527669 2.492913 0.000000 10 H 3.391116 2.522859 4.935473 4.339110 0.000000 11 H 2.092579 4.322308 4.181080 4.935483 2.493784 12 Ag 2.239056 6.137732 3.118303 5.290408 5.327686 13 Ag 4.859020 8.670160 5.079763 7.485136 7.925965 14 Ag 4.866617 8.676158 5.576925 7.845460 7.580870 15 Ag 6.887776 10.314932 7.734245 9.755089 9.011441 11 12 13 14 15 11 H 0.000000 12 Ag 3.177863 0.000000 13 Ag 5.686155 2.753431 0.000000 14 Ag 5.212261 2.823583 2.729357 0.000000 15 Ag 6.810588 5.274560 5.429649 2.782502 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3884612 0.1435726 0.1079144 Leave Link 202 at Sun Jun 8 18:54:50 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 860.5101113345 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 18:54:52 2008, MaxMem= 6291456 cpu: 1.5 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11229. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 962 NPtTot= 163746 NUsed= 168106 NTot= 168122 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 18:54:59 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 18:54:59 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6072.39261099476 Leave Link 401 at Sun Jun 8 18:55:23 2008, MaxMem= 6291456 cpu: 23.3 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168105 words used for storage of precomputed grid. IEnd= 270058 IEndB= 270058 NGot= 6291456 MDV= 6063799 LenX= 6063799 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.227893388087 DIIS: error= 1.95D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.227893388087 IErMin= 1 ErrMin= 1.95D-03 ErrMax= 1.95D-03 EMaxC= 1.00D-01 BMatC= 1.41D-03 BMatP= 1.41D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.95D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 GapD= 0.090 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.17D-04 MaxDP=5.55D-03 OVMax= 1.03D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.59D-04 CP: 1.00D+00 E= -831.228370340260 Delta-E= -0.000476952172 Rises=F Damp=T DIIS: error= 1.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.228370340260 IErMin= 2 ErrMin= 1.12D-03 ErrMax= 1.12D-03 EMaxC= 1.00D-01 BMatC= 4.18D-04 BMatP= 1.41D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: -0.118D+01 0.218D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.116D+01 0.216D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.93D-04 MaxDP=3.35D-03 DE=-4.77D-04 OVMax= 1.39D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.02D-05 CP: 1.00D+00 2.19D+00 E= -831.228904482592 Delta-E= -0.000534142332 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.228904482592 IErMin= 3 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 7.04D-06 BMatP= 4.18D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.528D+00 0.969D+00 0.560D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.528D+00 0.968D+00 0.560D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=5.25D-04 DE=-5.34D-04 OVMax= 9.27D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.40D-05 CP: 1.00D+00 2.20D+00 8.10D-01 E= -831.228906036171 Delta-E= -0.000001553579 Rises=F Damp=F DIIS: error= 7.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.228906036171 IErMin= 4 ErrMin= 7.37D-05 ErrMax= 7.37D-05 EMaxC= 1.00D-01 BMatC= 2.41D-06 BMatP= 7.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.712D-01 0.127D+00 0.366D+00 0.578D+00 Coeff: -0.712D-01 0.127D+00 0.366D+00 0.578D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.88D-06 MaxDP=1.65D-04 DE=-1.55D-06 OVMax= 3.82D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.74D-06 CP: 1.00D+00 2.20D+00 8.35D-01 6.55D-01 E= -831.228906742586 Delta-E= -0.000000706415 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.228906742586 IErMin= 5 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 2.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.880D-02 0.143D-01 0.163D+00 0.305D+00 0.526D+00 Coeff: -0.880D-02 0.143D-01 0.163D+00 0.305D+00 0.526D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=5.42D-05 DE=-7.06D-07 OVMax= 9.24D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.75D-06 CP: 1.00D+00 2.20D+00 8.47D-01 6.69D-01 7.90D-01 E= -831.228906775558 Delta-E= -0.000000032971 Rises=F Damp=F DIIS: error= 7.99D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.228906775558 IErMin= 6 ErrMin= 7.99D-06 ErrMax= 7.99D-06 EMaxC= 1.00D-01 BMatC= 3.03D-08 BMatP= 1.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-01-0.215D-01 0.193D-01 0.617D-01 0.341D+00 0.588D+00 Coeff: 0.114D-01-0.215D-01 0.193D-01 0.617D-01 0.341D+00 0.588D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.26D-07 MaxDP=2.80D-05 DE=-3.30D-08 OVMax= 3.80D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.38D-07 CP: 1.00D+00 2.20D+00 8.53D-01 6.83D-01 8.12D-01 CP: 7.66D-01 E= -831.228906783238 Delta-E= -0.000000007680 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.228906783238 IErMin= 7 ErrMin= 2.54D-06 ErrMax= 2.54D-06 EMaxC= 1.00D-01 BMatC= 3.96D-09 BMatP= 3.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.802D-02-0.149D-01-0.266D-02 0.112D-01 0.168D+00 0.361D+00 Coeff-Com: 0.469D+00 Coeff: 0.802D-02-0.149D-01-0.266D-02 0.112D-01 0.168D+00 0.361D+00 Coeff: 0.469D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.02D-07 MaxDP=8.36D-06 DE=-7.68D-09 OVMax= 1.50D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.25D-07 CP: 1.00D+00 2.20D+00 8.54D-01 6.83D-01 8.34D-01 CP: 7.73D-01 7.34D-01 E= -831.228906784286 Delta-E= -0.000000001049 Rises=F Damp=F DIIS: error= 5.55D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.228906784286 IErMin= 8 ErrMin= 5.55D-07 ErrMax= 5.55D-07 EMaxC= 1.00D-01 BMatC= 2.43D-10 BMatP= 3.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-02-0.468D-02-0.386D-02-0.231D-02 0.419D-01 0.103D+00 Coeff-Com: 0.228D+00 0.636D+00 Coeff: 0.254D-02-0.468D-02-0.386D-02-0.231D-02 0.419D-01 0.103D+00 Coeff: 0.228D+00 0.636D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=3.97D-06 DE=-1.05D-09 OVMax= 5.06D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.95D-08 CP: 1.00D+00 2.20D+00 8.53D-01 6.84D-01 8.42D-01 CP: 7.77D-01 7.60D-01 9.82D-01 E= -831.228906784684 Delta-E= -0.000000000397 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.228906784684 IErMin= 9 ErrMin= 1.67D-07 ErrMax= 1.67D-07 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 2.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.643D-03 0.121D-02-0.589D-03-0.259D-02-0.182D-01-0.324D-01 Coeff-Com: -0.970D-02 0.193D+00 0.870D+00 Coeff: -0.643D-03 0.121D-02-0.589D-03-0.259D-02-0.182D-01-0.324D-01 Coeff: -0.970D-02 0.193D+00 0.870D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.86D-08 MaxDP=2.87D-06 DE=-3.97D-10 OVMax= 3.51D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.55D-08 CP: 1.00D+00 2.20D+00 8.54D-01 6.85D-01 8.45D-01 CP: 7.85D-01 7.92D-01 1.11D+00 1.10D+00 E= -831.228906785378 Delta-E= -0.000000000695 Rises=F Damp=F DIIS: error= 7.37D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.228906785378 IErMin=10 ErrMin= 7.37D-08 ErrMax= 7.37D-08 EMaxC= 1.00D-01 BMatC= 4.93D-12 BMatP= 1.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-03 0.103D-02 0.835D-04-0.102D-02-0.128D-01-0.254D-01 Coeff-Com: -0.289D-01 0.229D-01 0.449D+00 0.596D+00 Coeff: -0.554D-03 0.103D-02 0.835D-04-0.102D-02-0.128D-01-0.254D-01 Coeff: -0.289D-01 0.229D-01 0.449D+00 0.596D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=6.22D-07 DE=-6.95D-10 OVMax= 1.44D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 2.20D+00 8.54D-01 6.85D-01 8.44D-01 CP: 7.90D-01 8.06D-01 1.13D+00 1.12D+00 7.49D-01 E= -831.228906785227 Delta-E= 0.000000000151 Rises=F Damp=F DIIS: error= 2.02D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -831.228906785378 IErMin=11 ErrMin= 2.02D-08 ErrMax= 2.02D-08 EMaxC= 1.00D-01 BMatC= 3.74D-13 BMatP= 4.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.217D-03 0.107D-03-0.329D-04-0.219D-02-0.517D-02 Coeff-Com: -0.835D-02-0.122D-01 0.336D-01 0.225D+00 0.769D+00 Coeff: -0.117D-03 0.217D-03 0.107D-03-0.329D-04-0.219D-02-0.517D-02 Coeff: -0.835D-02-0.122D-01 0.336D-01 0.225D+00 0.769D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.13D-09 MaxDP=2.08D-07 DE= 1.51D-10 OVMax= 4.29D-07 SCF Done: E(UB+HF-LYP) = -831.228906785 A.U. after 11 cycles Convg = 0.6135D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.628016313057D+02 PE=-3.534492086874D+03 EE= 1.379951437448D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 19:03:08 2008, MaxMem= 6291456 cpu: 463.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11229. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 19:03:20 2008, MaxMem= 6291456 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 19:03:20 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 19:04:38 2008, MaxMem= 6291456 cpu: 77.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.02663721D+00 1.90608065D-01-4.91258582D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000691499 -0.000051542 -0.000522016 2 6 -0.000220317 0.000106608 -0.000134711 3 6 0.000272574 -0.000198713 -0.000183325 4 6 -0.000451923 0.000552920 0.000119094 5 6 0.001982053 -0.001521351 0.000915449 6 7 -0.001808505 0.001184793 -0.000841027 7 1 -0.000106396 0.000083062 0.000001559 8 1 0.000061857 -0.000206901 -0.000076529 9 1 0.000055020 -0.000043115 0.000339999 10 1 0.000048914 -0.000098336 -0.000015213 11 1 -0.000269788 0.000144051 -0.000333006 12 47 -0.000210547 0.000311475 0.000248259 13 47 0.000103638 -0.000204433 0.000084429 14 47 -0.000405021 -0.000234268 0.000472599 15 47 0.000256943 0.000175750 -0.000075564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001982053 RMS 0.000580827 Leave Link 716 at Sun Jun 8 19:04:38 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001366826 RMS 0.000306949 Search for a local minimum. Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 Trust test= 1.41D+00 RLast= 7.53D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00129 0.00558 0.01674 0.01984 0.01996 Eigenvalues --- 0.02021 0.02031 0.02036 0.02101 0.02134 Eigenvalues --- 0.02719 0.05259 0.07050 0.08138 0.08705 Eigenvalues --- 0.11074 0.15001 0.15989 0.16004 0.16030 Eigenvalues --- 0.16048 0.17708 0.22037 0.22134 0.24990 Eigenvalues --- 0.24998 0.25232 0.29685 0.35298 0.35400 Eigenvalues --- 0.35410 0.35426 0.35578 0.41327 0.42117 Eigenvalues --- 0.44677 0.45469 0.50974 0.720051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.72502144D-05. Quartic linear search produced a step of 0.69950. Iteration 1 RMS(Cart)= 0.02505760 RMS(Int)= 0.00026013 Iteration 2 RMS(Cart)= 0.00028465 RMS(Int)= 0.00006601 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64949 0.00019 -0.00041 0.00019 -0.00021 2.64927 R2 2.58169 -0.00084 0.00080 -0.00075 0.00005 2.58174 R3 2.05024 -0.00004 -0.00004 -0.00003 -0.00007 2.05017 R4 2.66050 0.00010 0.00027 0.00001 0.00028 2.66077 R5 2.05026 0.00001 0.00004 -0.00001 0.00002 2.05028 R6 2.66019 -0.00009 -0.00041 -0.00002 -0.00044 2.65975 R7 2.05196 0.00004 -0.00001 0.00004 0.00003 2.05199 R8 2.65124 0.00005 0.00059 -0.00010 0.00049 2.65173 R9 2.05002 0.00005 -0.00002 0.00006 0.00004 2.05006 R10 2.57360 0.00137 -0.00123 0.00127 0.00002 2.57362 R11 2.05086 -0.00020 0.00008 -0.00023 -0.00015 2.05071 R12 4.23120 -0.00070 0.00201 -0.00307 -0.00105 4.23015 R13 5.20323 -0.00014 -0.00191 -0.00100 -0.00298 5.20025 R14 5.33580 -0.00054 -0.00593 -0.00543 -0.01136 5.32444 R15 5.15774 0.00025 0.00242 0.00124 0.00373 5.16147 R16 5.25817 0.00033 0.00325 0.00337 0.00662 5.26479 A1 2.13197 -0.00019 0.00008 -0.00037 -0.00029 2.13168 A2 2.10959 0.00026 0.00015 0.00051 0.00066 2.11025 A3 2.04162 -0.00007 -0.00023 -0.00014 -0.00037 2.04125 A4 2.07758 -0.00003 0.00015 -0.00023 -0.00008 2.07750 A5 2.08555 0.00037 -0.00022 0.00110 0.00088 2.08643 A6 2.12005 -0.00034 0.00007 -0.00087 -0.00079 2.11926 A7 2.07400 0.00031 -0.00027 0.00058 0.00030 2.07430 A8 2.10555 -0.00029 -0.00001 -0.00062 -0.00063 2.10492 A9 2.10364 -0.00002 0.00028 0.00005 0.00033 2.10396 A10 2.07693 -0.00001 -0.00001 0.00001 0.00000 2.07693 A11 2.11703 0.00008 0.00028 0.00010 0.00038 2.11742 A12 2.08922 -0.00007 -0.00028 -0.00011 -0.00038 2.08884 A13 2.13378 -0.00061 0.00041 -0.00095 -0.00052 2.13326 A14 2.10572 0.00072 -0.00088 0.00168 0.00079 2.10651 A15 2.04367 -0.00011 0.00047 -0.00073 -0.00027 2.04340 A16 2.07210 0.00053 -0.00036 0.00096 0.00059 2.07269 A17 2.08478 0.00013 -0.00275 0.00093 -0.00185 2.08293 A18 2.12612 -0.00065 0.00310 -0.00185 0.00129 2.12741 A19 2.57936 0.00023 0.01302 0.00055 0.01381 2.59317 A20 2.45032 -0.00004 -0.00153 -0.00017 -0.00193 2.44839 A21 2.73044 0.00005 -0.00343 -0.00004 -0.00372 2.72672 A22 3.19924 0.00011 -0.00410 -0.00022 -0.00454 3.19470 A23 3.11544 -0.00006 -0.02819 -0.00079 -0.02896 3.08649 A24 1.82301 0.00058 0.01027 0.00222 0.01262 1.83563 D1 -0.00019 0.00004 0.00027 0.00021 0.00048 0.00030 D2 -3.14144 0.00004 0.00045 0.00017 0.00063 -3.14082 D3 -3.13897 -0.00005 -0.00069 -0.00046 -0.00115 -3.14012 D4 0.00296 -0.00004 -0.00052 -0.00049 -0.00101 0.00195 D5 -0.00228 0.00000 0.00015 0.00022 0.00037 -0.00191 D6 3.11887 0.00003 -0.00015 0.00255 0.00240 3.12127 D7 3.13662 0.00008 0.00108 0.00086 0.00194 3.13856 D8 -0.02543 0.00011 0.00078 0.00319 0.00398 -0.02145 D9 0.00150 -0.00002 -0.00029 -0.00027 -0.00056 0.00095 D10 -3.13941 -0.00001 -0.00026 -0.00019 -0.00046 -3.13986 D11 -3.14043 -0.00002 -0.00046 -0.00024 -0.00070 -3.14114 D12 0.00184 -0.00002 -0.00044 -0.00016 -0.00060 0.00124 D13 -0.00040 -0.00003 -0.00011 -0.00007 -0.00018 -0.00058 D14 3.14028 0.00004 0.00022 0.00059 0.00081 3.14109 D15 3.14052 -0.00004 -0.00013 -0.00015 -0.00028 3.14023 D16 -0.00199 0.00003 0.00020 0.00051 0.00070 -0.00129 D17 -0.00215 0.00007 0.00055 0.00052 0.00107 -0.00108 D18 -3.13922 0.00001 0.00051 0.00001 0.00052 -3.13869 D19 3.14035 0.00000 0.00023 -0.00013 0.00010 3.14045 D20 0.00328 -0.00006 0.00019 -0.00064 -0.00045 0.00283 D21 0.00346 -0.00006 -0.00058 -0.00059 -0.00116 0.00230 D22 -3.11718 -0.00010 -0.00019 -0.00301 -0.00321 -3.12039 D23 3.14069 0.00000 -0.00054 -0.00009 -0.00063 3.14006 D24 0.02005 -0.00004 -0.00016 -0.00252 -0.00268 0.01737 D25 1.96702 -0.00005 -0.02053 0.00575 -0.01473 1.95230 D26 -1.19567 -0.00001 -0.02088 0.00819 -0.01263 -1.20831 D27 0.10089 -0.00012 -0.02703 -0.00696 -0.03382 0.06707 Item Value Threshold Converged? Maximum Force 0.001367 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.079401 0.001800 NO RMS Displacement 0.025150 0.001200 NO Predicted change in Energy=-1.522337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 19:04:41 2008, MaxMem= 6291456 cpu: 2.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350645 0.405194 -0.108997 2 6 0 -0.021584 0.591477 1.229721 3 6 0 0.836144 0.132519 2.247651 4 6 0 2.041572 -0.498203 1.886913 5 6 0 2.349323 -0.649911 0.526274 6 7 0 1.519940 -0.208284 -0.459559 7 1 0 0.572322 0.262026 3.292987 8 1 0 -0.286455 0.748022 -0.917443 9 1 0 -0.960566 1.083665 1.460388 10 1 0 2.732063 -0.866602 2.638175 11 1 0 3.269872 -1.134383 0.217216 12 47 0 2.003130 -0.491761 -2.626826 13 47 0 1.464319 -1.476913 -5.139165 14 47 0 3.621840 0.170304 -4.835937 15 47 0 5.862706 1.699960 -5.468786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401935 0.000000 3 C 2.421538 1.408020 0.000000 4 C 2.767492 2.424028 1.407479 0.000000 5 C 2.347665 2.767143 2.421785 1.403234 0.000000 6 N 1.366199 2.422721 2.812953 2.421174 1.361902 7 H 3.412203 2.172171 1.085865 2.171103 3.412340 8 H 1.084902 2.169096 3.414219 3.851908 3.314493 9 H 2.154662 1.084963 2.180052 3.420096 3.851392 10 H 3.851696 3.419401 2.178361 1.084845 2.157213 11 H 3.316413 3.851939 3.413317 2.168256 1.085191 12 Ag 3.142404 4.488410 5.050951 4.513907 3.175988 13 Ag 5.484997 6.859217 7.586167 7.117364 5.793476 14 Ag 5.753247 7.088309 7.611750 6.938361 5.571836 15 Ag 7.796575 8.984631 9.341659 8.575506 7.335291 6 7 8 9 10 6 N 0.000000 7 H 3.898817 0.000000 8 H 2.094574 4.324513 0.000000 9 H 3.392379 2.526510 2.494227 0.000000 10 H 3.390955 2.523303 4.935674 4.338920 0.000000 11 H 2.092354 4.322858 4.180713 4.935769 2.494390 12 Ag 2.238500 6.136742 3.114684 5.288742 5.328422 13 Ag 4.848838 8.655678 5.083157 7.482696 7.903586 14 Ag 4.869702 8.682590 5.564451 7.840688 7.597974 15 Ag 6.898795 10.335593 7.709286 9.744245 9.061511 11 12 13 14 15 11 H 0.000000 12 Ag 3.179021 0.000000 13 Ag 5.662877 2.751852 0.000000 14 Ag 5.230721 2.817574 2.731331 0.000000 15 Ag 6.861990 5.270361 5.435713 2.786005 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3905387 0.1430919 0.1079025 Leave Link 202 at Sun Jun 8 19:04:42 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 860.5452606988 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 19:04:43 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2509 LenP2D= 11228. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 962 NPtTot= 163746 NUsed= 168106 NTot= 168122 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 19:04:50 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 19:04:50 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6072.33811850623 Leave Link 401 at Sun Jun 8 19:05:14 2008, MaxMem= 6291456 cpu: 23.4 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168105 words used for storage of precomputed grid. IEnd= 270058 IEndB= 270058 NGot= 6291456 MDV= 6063799 LenX= 6063799 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.228524618584 DIIS: error= 1.24D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.228524618584 IErMin= 1 ErrMin= 1.24D-03 ErrMax= 1.24D-03 EMaxC= 1.00D-01 BMatC= 5.47D-04 BMatP= 5.47D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 GapD= 0.089 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.08D-04 MaxDP=3.42D-03 OVMax= 6.52D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.04D-04 CP: 1.00D+00 E= -831.228714572491 Delta-E= -0.000189953907 Rises=F Damp=T DIIS: error= 7.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.228714572491 IErMin= 2 ErrMin= 7.12D-04 ErrMax= 7.12D-04 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 5.47D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.12D-03 Coeff-Com: -0.118D+01 0.218D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.117D+01 0.217D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=2.08D-03 DE=-1.90D-04 OVMax= 8.86D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.64D-05 CP: 1.00D+00 2.18D+00 E= -831.228927696879 Delta-E= -0.000213124388 Rises=F Damp=F DIIS: error= 6.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.228927696879 IErMin= 3 ErrMin= 6.22D-05 ErrMax= 6.22D-05 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 1.63D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D+00 0.885D+00 0.598D+00 Coeff: -0.483D+00 0.885D+00 0.598D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=2.61D-04 DE=-2.13D-04 OVMax= 5.34D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.92D-06 CP: 1.00D+00 2.20D+00 8.14D-01 E= -831.228928150619 Delta-E= -0.000000453740 Rises=F Damp=F DIIS: error= 4.71D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.228928150619 IErMin= 4 ErrMin= 4.71D-05 ErrMax= 4.71D-05 EMaxC= 1.00D-01 BMatC= 9.93D-07 BMatP= 2.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.795D-01 0.142D+00 0.397D+00 0.540D+00 Coeff: -0.795D-01 0.142D+00 0.397D+00 0.540D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.50D-06 MaxDP=1.00D-04 DE=-4.54D-07 OVMax= 2.50D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.15D-06 CP: 1.00D+00 2.20D+00 8.34D-01 6.46D-01 E= -831.228928446340 Delta-E= -0.000000295720 Rises=F Damp=F DIIS: error= 9.82D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.228928446340 IErMin= 5 ErrMin= 9.82D-06 ErrMax= 9.82D-06 EMaxC= 1.00D-01 BMatC= 4.33D-08 BMatP= 9.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-02 0.106D-01 0.154D+00 0.267D+00 0.575D+00 Coeff: -0.674D-02 0.106D-01 0.154D+00 0.267D+00 0.575D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=3.69D-05 DE=-2.96D-07 OVMax= 7.35D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.11D-06 CP: 1.00D+00 2.20D+00 8.50D-01 6.56D-01 7.93D-01 E= -831.228928457743 Delta-E= -0.000000011403 Rises=F Damp=F DIIS: error= 5.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.228928457743 IErMin= 6 ErrMin= 5.72D-06 ErrMax= 5.72D-06 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 4.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-01-0.216D-01 0.274D-01 0.765D-01 0.386D+00 0.520D+00 Coeff: 0.115D-01-0.216D-01 0.274D-01 0.765D-01 0.386D+00 0.520D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=1.88D-05 DE=-1.14D-08 OVMax= 2.40D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.20D-07 CP: 1.00D+00 2.20D+00 8.55D-01 6.70D-01 8.11D-01 CP: 7.69D-01 E= -831.228928461525 Delta-E= -0.000000003783 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.228928461525 IErMin= 7 ErrMin= 1.40D-06 ErrMax= 1.40D-06 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.737D-02-0.137D-01-0.260D-02 0.123D-01 0.157D+00 0.288D+00 Coeff-Com: 0.551D+00 Coeff: 0.737D-02-0.137D-01-0.260D-02 0.123D-01 0.157D+00 0.288D+00 Coeff: 0.551D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=4.76D-06 DE=-3.78D-09 OVMax= 9.04D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.62D-07 CP: 1.00D+00 2.20D+00 8.56D-01 6.73D-01 8.36D-01 CP: 7.69D-01 7.95D-01 E= -831.228928461658 Delta-E= -0.000000000133 Rises=F Damp=F DIIS: error= 5.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.228928461658 IErMin= 8 ErrMin= 5.06D-07 ErrMax= 5.06D-07 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-02-0.523D-02-0.469D-02-0.202D-02 0.440D-01 0.994D-01 Coeff-Com: 0.314D+00 0.552D+00 Coeff: 0.284D-02-0.523D-02-0.469D-02-0.202D-02 0.440D-01 0.994D-01 Coeff: 0.314D+00 0.552D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.45D-08 MaxDP=2.37D-06 DE=-1.33D-10 OVMax= 5.79D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.54D-08 CP: 1.00D+00 2.20D+00 8.55D-01 6.74D-01 8.42D-01 CP: 7.77D-01 8.32D-01 8.72D-01 E= -831.228928461659 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.228928461659 IErMin= 9 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 1.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-03 0.108D-02-0.810D-03-0.295D-02-0.188D-01-0.256D-01 Coeff-Com: -0.835D-02 0.172D+00 0.884D+00 Coeff: -0.574D-03 0.108D-02-0.810D-03-0.295D-02-0.188D-01-0.256D-01 Coeff: -0.835D-02 0.172D+00 0.884D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.66D-08 MaxDP=2.02D-06 DE=-9.09D-13 OVMax= 2.49D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.92D-08 CP: 1.00D+00 2.20D+00 8.55D-01 6.75D-01 8.45D-01 CP: 7.87D-01 8.66D-01 1.01D+00 1.07D+00 E= -831.228928462154 Delta-E= -0.000000000495 Rises=F Damp=F DIIS: error= 5.86D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.228928462154 IErMin=10 ErrMin= 5.86D-08 ErrMax= 5.86D-08 EMaxC= 1.00D-01 BMatC= 3.05D-12 BMatP= 1.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-03 0.114D-02 0.801D-04-0.128D-02-0.145D-01-0.243D-01 Coeff-Com: -0.421D-01 0.257D-01 0.481D+00 0.575D+00 Coeff: -0.610D-03 0.114D-02 0.801D-04-0.128D-02-0.145D-01-0.243D-01 Coeff: -0.421D-01 0.257D-01 0.481D+00 0.575D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=4.55D-07 DE=-4.95D-10 OVMax= 9.01D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 7.35D-09 CP: 1.00D+00 2.20D+00 8.56D-01 6.74D-01 8.45D-01 CP: 7.92D-01 8.81D-01 1.03D+00 1.12D+00 7.67D-01 E= -831.228928461945 Delta-E= 0.000000000209 Rises=F Damp=F DIIS: error= 1.31D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -831.228928462154 IErMin=11 ErrMin= 1.31D-08 ErrMax= 1.31D-08 EMaxC= 1.00D-01 BMatC= 1.54D-13 BMatP= 3.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-03 0.256D-03 0.126D-03-0.811D-04-0.262D-02-0.548D-02 Coeff-Com: -0.121D-01-0.855D-02 0.461D-01 0.190D+00 0.793D+00 Coeff: -0.138D-03 0.256D-03 0.126D-03-0.811D-04-0.262D-02-0.548D-02 Coeff: -0.121D-01-0.855D-02 0.461D-01 0.190D+00 0.793D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.92D-09 MaxDP=1.31D-07 DE= 2.09D-10 OVMax= 2.81D-07 SCF Done: E(UB+HF-LYP) = -831.228928462 A.U. after 11 cycles Convg = 0.3921D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.628013637271D+02 PE=-3.534564378832D+03 EE= 1.379988825944D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 19:12:57 2008, MaxMem= 6291456 cpu: 461.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2509 LenP2D= 11228. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 19:13:09 2008, MaxMem= 6291456 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 19:13:09 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 19:14:27 2008, MaxMem= 6291456 cpu: 77.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.01867276D+00 1.94029920D-01-4.92003197D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000695365 -0.000190761 -0.000445955 2 6 -0.000185280 0.000098600 0.000011597 3 6 0.000094235 -0.000074412 -0.000176025 4 6 -0.000240196 0.000327951 -0.000087148 5 6 0.001764013 -0.001321476 0.001000393 6 7 -0.001752954 0.001306982 -0.000907095 7 1 -0.000064070 0.000057349 0.000005838 8 1 0.000037680 -0.000112115 -0.000047766 9 1 0.000052137 -0.000028727 0.000257407 10 1 0.000025999 -0.000063467 0.000005582 11 1 -0.000209349 0.000132066 -0.000289352 12 47 -0.000283158 0.000041100 0.000527776 13 47 0.000187451 -0.000112034 -0.000045752 14 47 -0.000238934 -0.000148860 0.000223545 15 47 0.000117061 0.000087803 -0.000033045 ------------------------------------------------------------------- Cartesian Forces: Max 0.001764013 RMS 0.000542608 Leave Link 716 at Sun Jun 8 19:14:27 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001292868 RMS 0.000273035 Search for a local minimum. Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 Trust test= 1.42D+00 RLast= 5.48D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00130 0.00523 0.01642 0.01977 0.01994 Eigenvalues --- 0.02022 0.02026 0.02032 0.02101 0.02132 Eigenvalues --- 0.02705 0.05050 0.07043 0.08114 0.08779 Eigenvalues --- 0.10731 0.15451 0.15995 0.16005 0.16032 Eigenvalues --- 0.16101 0.17007 0.22039 0.22105 0.24972 Eigenvalues --- 0.25001 0.26003 0.27104 0.35298 0.35395 Eigenvalues --- 0.35402 0.35427 0.35460 0.41304 0.42099 Eigenvalues --- 0.45046 0.45530 0.50800 0.622891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.20673027D-05. Quartic linear search produced a step of 0.76113. Iteration 1 RMS(Cart)= 0.01326708 RMS(Int)= 0.00009296 Iteration 2 RMS(Cart)= 0.00010315 RMS(Int)= 0.00002454 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64927 0.00022 -0.00016 0.00037 0.00020 2.64948 R2 2.58174 -0.00077 0.00004 -0.00097 -0.00093 2.58081 R3 2.05017 -0.00002 -0.00005 -0.00001 -0.00006 2.05011 R4 2.66077 0.00002 0.00021 -0.00018 0.00003 2.66080 R5 2.05028 0.00000 0.00002 -0.00003 -0.00001 2.05028 R6 2.65975 0.00003 -0.00034 0.00015 -0.00018 2.65957 R7 2.05199 0.00003 0.00002 0.00004 0.00006 2.05205 R8 2.65173 -0.00011 0.00037 -0.00036 0.00001 2.65174 R9 2.05006 0.00004 0.00003 0.00006 0.00009 2.05015 R10 2.57362 0.00129 0.00001 0.00145 0.00146 2.57509 R11 2.05071 -0.00015 -0.00011 -0.00022 -0.00033 2.05039 R12 4.23015 -0.00061 -0.00080 -0.00332 -0.00412 4.22603 R13 5.20025 0.00000 -0.00227 0.00032 -0.00198 5.19826 R14 5.32444 -0.00029 -0.00864 -0.00236 -0.01099 5.31345 R15 5.16147 0.00010 0.00284 -0.00002 0.00284 5.16430 R16 5.26479 0.00017 0.00504 0.00143 0.00647 5.27126 A1 2.13168 -0.00014 -0.00022 -0.00026 -0.00047 2.13121 A2 2.11025 0.00017 0.00050 0.00030 0.00080 2.11106 A3 2.04125 -0.00003 -0.00028 -0.00005 -0.00033 2.04092 A4 2.07750 -0.00003 -0.00006 -0.00026 -0.00032 2.07718 A5 2.08643 0.00028 0.00067 0.00096 0.00163 2.08806 A6 2.11926 -0.00025 -0.00060 -0.00071 -0.00131 2.11795 A7 2.07430 0.00026 0.00023 0.00053 0.00076 2.07506 A8 2.10492 -0.00022 -0.00048 -0.00045 -0.00093 2.10399 A9 2.10396 -0.00005 0.00025 -0.00008 0.00017 2.10413 A10 2.07693 -0.00001 0.00000 0.00003 0.00003 2.07696 A11 2.11742 0.00004 0.00029 -0.00010 0.00020 2.11761 A12 2.08884 -0.00002 -0.00029 0.00007 -0.00022 2.08861 A13 2.13326 -0.00049 -0.00039 -0.00086 -0.00125 2.13201 A14 2.10651 0.00060 0.00060 0.00171 0.00231 2.10883 A15 2.04340 -0.00011 -0.00021 -0.00085 -0.00106 2.04234 A16 2.07269 0.00041 0.00045 0.00082 0.00126 2.07395 A17 2.08293 0.00029 -0.00140 0.00203 0.00063 2.08356 A18 2.12741 -0.00070 0.00098 -0.00282 -0.00184 2.12557 A19 2.59317 0.00010 0.01051 -0.00251 0.00799 2.60117 A20 2.44839 -0.00007 -0.00147 -0.00010 -0.00171 2.44668 A21 2.72672 0.00005 -0.00283 0.00062 -0.00235 2.72437 A22 3.19470 0.00002 -0.00345 0.00056 -0.00289 3.19181 A23 3.08649 0.00019 -0.02204 0.00551 -0.01655 3.06994 A24 1.83563 0.00062 0.00961 0.00049 0.01010 1.84573 D1 0.00030 0.00002 0.00037 0.00008 0.00045 0.00075 D2 -3.14082 0.00002 0.00048 0.00021 0.00069 -3.14012 D3 -3.14012 -0.00003 -0.00087 -0.00047 -0.00134 -3.14146 D4 0.00195 -0.00002 -0.00077 -0.00033 -0.00110 0.00085 D5 -0.00191 0.00000 0.00028 0.00005 0.00033 -0.00158 D6 3.12127 0.00001 0.00183 0.00167 0.00350 3.12477 D7 3.13856 0.00004 0.00148 0.00058 0.00205 3.14061 D8 -0.02145 0.00006 0.00303 0.00220 0.00523 -0.01622 D9 0.00095 -0.00001 -0.00043 -0.00002 -0.00045 0.00050 D10 -3.13986 0.00000 -0.00035 -0.00003 -0.00037 -3.14024 D11 -3.14114 -0.00001 -0.00053 -0.00016 -0.00069 3.14136 D12 0.00124 -0.00001 -0.00046 -0.00016 -0.00062 0.00062 D13 -0.00058 -0.00002 -0.00014 -0.00016 -0.00030 -0.00088 D14 3.14109 0.00003 0.00061 0.00043 0.00104 -3.14106 D15 3.14023 -0.00002 -0.00022 -0.00016 -0.00038 3.13986 D16 -0.00129 0.00002 0.00054 0.00043 0.00096 -0.00032 D17 -0.00108 0.00004 0.00082 0.00030 0.00112 0.00004 D18 -3.13869 0.00000 0.00040 0.00006 0.00045 -3.13824 D19 3.14045 0.00000 0.00007 -0.00027 -0.00020 3.14025 D20 0.00283 -0.00004 -0.00034 -0.00052 -0.00086 0.00197 D21 0.00230 -0.00003 -0.00088 -0.00024 -0.00113 0.00118 D22 -3.12039 -0.00005 -0.00244 -0.00197 -0.00441 -3.12479 D23 3.14006 0.00001 -0.00048 0.00000 -0.00048 3.13958 D24 0.01737 -0.00002 -0.00204 -0.00172 -0.00376 0.01361 D25 1.95230 -0.00005 -0.01121 0.00556 -0.00563 1.94666 D26 -1.20831 -0.00002 -0.00962 0.00728 -0.00233 -1.21063 D27 0.06707 -0.00006 -0.02574 0.00152 -0.02420 0.04287 Item Value Threshold Converged? Maximum Force 0.001293 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.047661 0.001800 NO RMS Displacement 0.013317 0.001200 NO Predicted change in Energy=-1.115621D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 19:14:29 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354857 0.412785 -0.110417 2 6 0 -0.018360 0.598661 1.228194 3 6 0 0.835274 0.132324 2.246230 4 6 0 2.037214 -0.505493 1.886714 5 6 0 2.346304 -0.657440 0.526399 6 7 0 1.520436 -0.207388 -0.459645 7 1 0 0.570204 0.261951 3.291270 8 1 0 -0.278881 0.759669 -0.919732 9 1 0 -0.954482 1.095677 1.460117 10 1 0 2.723690 -0.880370 2.638518 11 1 0 3.263332 -1.147261 0.215920 12 47 0 2.010122 -0.484220 -2.624061 13 47 0 1.477951 -1.502134 -5.123573 14 47 0 3.622540 0.166717 -4.833672 15 47 0 5.845069 1.723634 -5.479650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402042 0.000000 3 C 2.421414 1.408034 0.000000 4 C 2.768048 2.424498 1.407382 0.000000 5 C 2.348783 2.768022 2.421726 1.403239 0.000000 6 N 1.365704 2.422067 2.811869 2.421017 1.362677 7 H 3.411833 2.171650 1.085898 2.171144 3.412378 8 H 1.084869 2.169650 3.414413 3.852410 3.315281 9 H 2.155757 1.084959 2.179277 3.419938 3.852329 10 H 3.852307 3.419852 2.178429 1.084893 2.157120 11 H 3.316545 3.852590 3.413937 2.169512 1.085017 12 Ag 3.140529 4.486340 5.047785 4.510906 3.173078 13 Ag 5.482699 6.855453 7.576179 7.102830 5.778385 14 Ag 5.748690 7.084416 7.608879 6.937485 5.571209 15 Ag 7.790341 8.980008 9.344492 8.586739 7.347346 6 7 8 9 10 6 N 0.000000 7 H 3.897766 0.000000 8 H 2.093900 4.324489 0.000000 9 H 3.392445 2.524458 2.496601 0.000000 10 H 3.391068 2.523585 4.936223 4.338472 0.000000 11 H 2.092232 4.323956 4.180115 4.936472 2.496283 12 Ag 2.236320 6.133618 3.113123 5.288238 5.325491 13 Ag 4.840496 8.645553 5.086698 7.484005 7.885970 14 Ag 4.867331 8.679890 5.558021 7.837338 7.598549 15 Ag 6.901577 10.338750 7.695768 9.735943 9.079015 11 12 13 14 15 11 H 0.000000 12 Ag 3.174217 0.000000 13 Ag 5.641251 2.750803 0.000000 14 Ag 5.230100 2.811759 2.732831 0.000000 15 Ag 6.880910 5.266482 5.440964 2.789429 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3912073 0.1430306 0.1079731 Leave Link 202 at Sun Jun 8 19:14:31 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 860.7705538916 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 19:14:32 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11232. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 962 NPtTot= 163746 NUsed= 168106 NTot= 168122 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 19:14:39 2008, MaxMem= 6291456 cpu: 7.6 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 19:14:40 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6072.13977532028 Leave Link 401 at Sun Jun 8 19:15:03 2008, MaxMem= 6291456 cpu: 23.3 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168105 words used for storage of precomputed grid. IEnd= 270058 IEndB= 270058 NGot= 6291456 MDV= 6063799 LenX= 6063799 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.228833877572 DIIS: error= 6.72D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.228833877572 IErMin= 1 ErrMin= 6.72D-04 ErrMax= 6.72D-04 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 1.45D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.72D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=1.91D-03 OVMax= 3.38D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.16D-04 CP: 1.00D+00 E= -831.228941886496 Delta-E= -0.000108008924 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.228941886496 IErMin= 2 ErrMin= 1.02D-04 ErrMax= 1.02D-04 EMaxC= 1.00D-01 BMatC= 2.29D-06 BMatP= 1.45D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.853D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.852D-01 0.109D+01 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=2.95D-04 DE=-1.08D-04 OVMax= 4.64D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.54D-05 CP: 1.00D+00 1.09D+00 E= -831.228943422999 Delta-E= -0.000001536503 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.228943422999 IErMin= 3 ErrMin= 3.32D-05 ErrMax= 3.32D-05 EMaxC= 1.00D-01 BMatC= 8.05D-07 BMatP= 2.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.419D-01 0.455D+00 0.587D+00 Coeff: -0.419D-01 0.455D+00 0.587D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.71D-06 MaxDP=1.46D-04 DE=-1.54D-06 OVMax= 3.67D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.76D-06 CP: 1.00D+00 1.09D+00 8.03D-01 E= -831.228943625335 Delta-E= -0.000000202336 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.228943625335 IErMin= 4 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 8.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.849D-02 0.731D-01 0.308D+00 0.627D+00 Coeff: -0.849D-02 0.731D-01 0.308D+00 0.627D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.25D-06 MaxDP=5.61D-05 DE=-2.02D-07 OVMax= 1.80D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.74D-06 CP: 1.00D+00 1.10D+00 8.11D-01 7.04D-01 E= -831.228943665584 Delta-E= -0.000000040249 Rises=F Damp=F DIIS: error= 4.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.228943665584 IErMin= 5 ErrMin= 4.64D-06 ErrMax= 4.64D-06 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 1.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.294D-02 0.105D+00 0.312D+00 0.581D+00 Coeff: -0.119D-02 0.294D-02 0.105D+00 0.312D+00 0.581D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.38D-07 MaxDP=1.72D-05 DE=-4.02D-08 OVMax= 3.64D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.36D-07 CP: 1.00D+00 1.10D+00 8.24D-01 7.56D-01 7.73D-01 E= -831.228943669319 Delta-E= -0.000000003735 Rises=F Damp=F DIIS: error= 3.47D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.228943669319 IErMin= 6 ErrMin= 3.47D-06 ErrMax= 3.47D-06 EMaxC= 1.00D-01 BMatC= 4.17D-09 BMatP= 1.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.576D-03-0.105D-01 0.222D-01 0.116D+00 0.394D+00 0.478D+00 Coeff: 0.576D-03-0.105D-01 0.222D-01 0.116D+00 0.394D+00 0.478D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=1.13D-05 DE=-3.74D-09 OVMax= 1.32D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.31D-07 CP: 1.00D+00 1.10D+00 8.30D-01 7.62D-01 7.88D-01 CP: 8.03D-01 E= -831.228943670468 Delta-E= -0.000000001149 Rises=F Damp=F DIIS: error= 8.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.228943670468 IErMin= 7 ErrMin= 8.68D-07 ErrMax= 8.68D-07 EMaxC= 1.00D-01 BMatC= 3.17D-10 BMatP= 4.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D-03-0.614D-02-0.525D-02 0.108D-01 0.121D+00 0.260D+00 Coeff-Com: 0.620D+00 Coeff: 0.489D-03-0.614D-02-0.525D-02 0.108D-01 0.121D+00 0.260D+00 Coeff: 0.620D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.73D-08 MaxDP=3.23D-06 DE=-1.15D-09 OVMax= 5.36D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.02D-08 CP: 1.00D+00 1.10D+00 8.31D-01 7.65D-01 8.09D-01 CP: 8.33D-01 8.69D-01 E= -831.228943670323 Delta-E= 0.000000000144 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -831.228943670468 IErMin= 8 ErrMin= 1.69D-07 ErrMax= 1.69D-07 EMaxC= 1.00D-01 BMatC= 3.11D-11 BMatP= 3.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-03-0.192D-02-0.409D-02-0.521D-02 0.187D-01 0.776D-01 Coeff-Com: 0.304D+00 0.611D+00 Coeff: 0.174D-03-0.192D-02-0.409D-02-0.521D-02 0.187D-01 0.776D-01 Coeff: 0.304D+00 0.611D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.93D-08 MaxDP=1.35D-06 DE= 1.44D-10 OVMax= 2.71D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.40D-08 CP: 1.00D+00 1.10D+00 8.30D-01 7.67D-01 8.18D-01 CP: 8.40D-01 8.88D-01 9.79D-01 E= -831.228943670612 Delta-E= -0.000000000288 Rises=F Damp=F DIIS: error= 7.09D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.228943670612 IErMin= 9 ErrMin= 7.09D-08 ErrMax= 7.09D-08 EMaxC= 1.00D-01 BMatC= 3.45D-12 BMatP= 3.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-04 0.602D-03-0.389D-03-0.386D-02-0.190D-01-0.274D-01 Coeff-Com: -0.291D-01 0.232D+00 0.847D+00 Coeff: -0.355D-04 0.602D-03-0.389D-03-0.386D-02-0.190D-01-0.274D-01 Coeff: -0.291D-01 0.232D+00 0.847D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=1.01D-06 DE=-2.88D-10 OVMax= 1.25D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 1.10D+00 8.30D-01 7.68D-01 8.19D-01 CP: 8.59D-01 9.34D-01 1.12D+00 9.60D-01 E= -831.228943670711 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 5.95D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.228943670711 IErMin=10 ErrMin= 5.95D-08 ErrMax= 5.95D-08 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 3.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-04 0.569D-03 0.177D-03-0.185D-02-0.138D-01-0.251D-01 Coeff-Com: -0.484D-01 0.798D-01 0.507D+00 0.502D+00 Coeff: -0.401D-04 0.569D-03 0.177D-03-0.185D-02-0.138D-01-0.251D-01 Coeff: -0.484D-01 0.798D-01 0.507D+00 0.502D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.18D-09 MaxDP=1.89D-07 DE=-9.94D-11 OVMax= 3.17D-07 SCF Done: E(UB+HF-LYP) = -831.228943671 A.U. after 10 cycles Convg = 0.6184D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.628006114423D+02 PE=-3.535013504925D+03 EE= 1.380213395920D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 19:22:09 2008, MaxMem= 6291456 cpu: 423.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11232. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 19:22:20 2008, MaxMem= 6291456 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 19:22:20 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 19:23:38 2008, MaxMem= 6291456 cpu: 77.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.01415901D+00 1.95000414D-01-4.91743029D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000465572 -0.000223434 -0.000204569 2 6 -0.000090304 0.000050923 0.000128012 3 6 -0.000072734 0.000055945 -0.000109037 4 6 0.000006504 0.000044268 -0.000211427 5 6 0.001019889 -0.000800716 0.000669812 6 7 -0.001088590 0.001064189 -0.000643679 7 1 -0.000005837 0.000020478 0.000008103 8 1 0.000006505 -0.000004784 -0.000008745 9 1 0.000034468 -0.000002426 0.000102080 10 1 0.000002449 -0.000011742 0.000020127 11 1 -0.000091039 0.000071978 -0.000149954 12 47 -0.000376049 -0.000162312 0.000563741 13 47 0.000257125 -0.000045776 -0.000134821 14 47 -0.000047835 -0.000048942 -0.000042244 15 47 -0.000020127 -0.000007648 0.000012601 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088590 RMS 0.000361857 Leave Link 716 at Sun Jun 8 19:23:39 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000776351 RMS 0.000181134 Search for a local minimum. Step number 10 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 Trust test= 1.36D+00 RLast= 3.72D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00132 0.00545 0.01618 0.01976 0.01994 Eigenvalues --- 0.02023 0.02024 0.02032 0.02102 0.02132 Eigenvalues --- 0.02708 0.04967 0.07030 0.08064 0.08867 Eigenvalues --- 0.09898 0.15302 0.15785 0.15998 0.16006 Eigenvalues --- 0.16036 0.16249 0.21762 0.22046 0.22864 Eigenvalues --- 0.25011 0.25021 0.27742 0.35298 0.35369 Eigenvalues --- 0.35402 0.35425 0.35463 0.41336 0.42087 Eigenvalues --- 0.45046 0.45843 0.50029 0.535341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.98026917D-06. Quartic linear search produced a step of 0.59724. Iteration 1 RMS(Cart)= 0.00708127 RMS(Int)= 0.00002426 Iteration 2 RMS(Cart)= 0.00002439 RMS(Int)= 0.00000957 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64948 0.00017 0.00012 0.00034 0.00046 2.64993 R2 2.58081 -0.00046 -0.00056 -0.00070 -0.00126 2.57955 R3 2.05011 0.00000 -0.00004 0.00002 -0.00002 2.05009 R4 2.66080 -0.00004 0.00002 -0.00024 -0.00023 2.66057 R5 2.05028 -0.00001 0.00000 -0.00003 -0.00003 2.05025 R6 2.65957 0.00011 -0.00011 0.00026 0.00015 2.65971 R7 2.05205 0.00001 0.00004 0.00002 0.00005 2.05210 R8 2.65174 -0.00019 0.00001 -0.00043 -0.00042 2.65131 R9 2.05015 0.00002 0.00005 0.00003 0.00008 2.05023 R10 2.57509 0.00078 0.00087 0.00101 0.00188 2.57697 R11 2.05039 -0.00007 -0.00020 -0.00011 -0.00030 2.05008 R12 4.22603 -0.00032 -0.00246 -0.00206 -0.00452 4.22151 R13 5.19826 0.00011 -0.00118 0.00146 0.00027 5.19853 R14 5.31345 -0.00002 -0.00656 0.00148 -0.00508 5.30838 R15 5.16430 -0.00003 0.00169 -0.00088 0.00081 5.16511 R16 5.27126 -0.00001 0.00386 -0.00101 0.00286 5.27412 A1 2.13121 -0.00005 -0.00028 -0.00006 -0.00034 2.13086 A2 2.11106 0.00004 0.00048 -0.00002 0.00046 2.11152 A3 2.04092 0.00001 -0.00020 0.00008 -0.00012 2.04080 A4 2.07718 -0.00002 -0.00019 -0.00016 -0.00036 2.07682 A5 2.08806 0.00012 0.00097 0.00039 0.00136 2.08942 A6 2.11795 -0.00009 -0.00078 -0.00022 -0.00101 2.11694 A7 2.07506 0.00013 0.00045 0.00026 0.00072 2.07578 A8 2.10399 -0.00008 -0.00055 -0.00009 -0.00064 2.10335 A9 2.10413 -0.00005 0.00010 -0.00017 -0.00007 2.10406 A10 2.07696 -0.00001 0.00002 0.00003 0.00005 2.07700 A11 2.11761 -0.00001 0.00012 -0.00021 -0.00009 2.11752 A12 2.08861 0.00002 -0.00013 0.00018 0.00005 2.08866 A13 2.13201 -0.00023 -0.00075 -0.00042 -0.00117 2.13084 A14 2.10883 0.00029 0.00138 0.00095 0.00234 2.11116 A15 2.04234 -0.00007 -0.00063 -0.00054 -0.00117 2.04118 A16 2.07395 0.00018 0.00075 0.00035 0.00110 2.07506 A17 2.08356 0.00039 0.00037 0.00196 0.00233 2.08589 A18 2.12557 -0.00057 -0.00110 -0.00230 -0.00341 2.12216 A19 2.60117 -0.00005 0.00477 -0.00249 0.00226 2.60343 A20 2.44668 -0.00010 -0.00102 -0.00043 -0.00149 2.44519 A21 2.72437 0.00005 -0.00140 0.00044 -0.00100 2.72337 A22 3.19181 -0.00002 -0.00173 0.00050 -0.00120 3.19061 A23 3.06994 0.00028 -0.00988 0.00526 -0.00464 3.06529 A24 1.84573 0.00062 0.00603 0.00068 0.00670 1.85242 D1 0.00075 0.00000 0.00027 -0.00003 0.00025 0.00100 D2 -3.14012 0.00000 0.00041 -0.00011 0.00031 -3.13981 D3 -3.14146 0.00000 -0.00080 0.00012 -0.00068 3.14104 D4 0.00085 0.00000 -0.00066 0.00004 -0.00062 0.00023 D5 -0.00158 0.00000 0.00019 -0.00005 0.00014 -0.00144 D6 3.12477 0.00000 0.00209 -0.00005 0.00204 3.12681 D7 3.14061 0.00000 0.00123 -0.00020 0.00103 -3.14155 D8 -0.01622 0.00000 0.00312 -0.00019 0.00293 -0.01329 D9 0.00050 0.00000 -0.00027 0.00005 -0.00022 0.00027 D10 -3.14024 0.00000 -0.00022 0.00005 -0.00017 -3.14041 D11 3.14136 0.00000 -0.00041 0.00013 -0.00028 3.14107 D12 0.00062 0.00000 -0.00037 0.00014 -0.00023 0.00039 D13 -0.00088 0.00000 -0.00018 0.00001 -0.00017 -0.00105 D14 -3.14106 0.00001 0.00062 0.00004 0.00066 -3.14040 D15 3.13986 0.00000 -0.00022 0.00000 -0.00022 3.13964 D16 -0.00032 0.00001 0.00058 0.00003 0.00061 0.00028 D17 0.00004 0.00000 0.00067 -0.00009 0.00058 0.00062 D18 -3.13824 -0.00001 0.00027 -0.00026 0.00001 -3.13823 D19 3.14025 0.00000 -0.00012 -0.00012 -0.00024 3.14001 D20 0.00197 -0.00002 -0.00052 -0.00029 -0.00081 0.00116 D21 0.00118 0.00000 -0.00067 0.00011 -0.00056 0.00062 D22 -3.12479 -0.00001 -0.00263 0.00007 -0.00255 -3.12735 D23 3.13958 0.00001 -0.00029 0.00028 -0.00001 3.13958 D24 0.01361 0.00000 -0.00225 0.00024 -0.00200 0.01161 D25 1.94666 -0.00004 -0.00336 -0.00421 -0.00757 1.93910 D26 -1.21063 -0.00004 -0.00139 -0.00418 -0.00557 -1.21620 D27 0.04287 -0.00003 -0.01445 0.00813 -0.00633 0.03654 Item Value Threshold Converged? Maximum Force 0.000776 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.025823 0.001800 NO RMS Displacement 0.007088 0.001200 NO Predicted change in Energy=-5.982569D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 19:23:41 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355693 0.416309 -0.111443 2 6 0 -0.016373 0.603135 1.227611 3 6 0 0.836358 0.133499 2.244721 4 6 0 2.036013 -0.508656 1.884985 5 6 0 2.344207 -0.661952 0.524851 6 7 0 1.518401 -0.207744 -0.460718 7 1 0 0.571988 0.264039 3.289854 8 1 0 -0.277177 0.764829 -0.920719 9 1 0 -0.950436 1.103054 1.461511 10 1 0 2.720963 -0.886471 2.636773 11 1 0 3.258663 -1.154636 0.211886 12 47 0 2.012664 -0.484571 -2.621620 13 47 0 1.486231 -1.515799 -5.117043 14 47 0 3.622439 0.164979 -4.830148 15 47 0 5.835636 1.737095 -5.477890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402285 0.000000 3 C 2.421266 1.407914 0.000000 4 C 2.768531 2.424975 1.407459 0.000000 5 C 2.349831 2.768872 2.421632 1.403014 0.000000 6 N 1.365037 2.421469 2.810877 2.420908 1.363674 7 H 3.411567 2.171175 1.085926 2.171194 3.412252 8 H 1.084859 2.170136 3.414462 3.852868 3.316177 9 H 2.156797 1.084943 2.178552 3.419914 3.853213 10 H 3.852847 3.420185 2.178480 1.084935 2.156981 11 H 3.316572 3.853222 3.414567 2.170582 1.084857 12 Ag 3.139766 4.485162 5.044500 4.506730 3.168859 13 Ag 5.483356 6.855825 7.572192 7.095421 5.770281 14 Ag 5.744648 7.080210 7.603749 6.932788 5.567199 15 Ag 7.782867 8.971935 9.338256 8.584432 7.347000 6 7 8 9 10 6 N 0.000000 7 H 3.896802 0.000000 8 H 2.093227 4.324442 0.000000 9 H 3.392391 2.522807 2.498539 0.000000 10 H 3.391353 2.523545 4.936738 4.338043 0.000000 11 H 2.092251 4.324899 4.179630 4.937129 2.498221 12 Ag 2.233926 6.130374 3.114070 5.288901 5.321081 13 Ag 4.836673 8.641735 5.091169 7.488199 7.876692 14 Ag 4.863930 8.674647 5.554319 7.834293 7.594281 15 Ag 6.898763 10.331952 7.686325 9.726668 9.079209 11 12 13 14 15 11 H 0.000000 12 Ag 3.167059 0.000000 13 Ag 5.627561 2.750945 0.000000 14 Ag 5.224541 2.809072 2.733260 0.000000 15 Ag 6.883056 5.263952 5.443239 2.790942 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3908932 0.1431852 0.1080676 Leave Link 202 at Sun Jun 8 19:23:42 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 860.9904008169 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 19:23:54 2008, MaxMem= 6291456 cpu: 1.5 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11234. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 962 NPtTot= 163746 NUsed= 168106 NTot= 168122 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 19:24:01 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 19:24:01 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6071.96075124147 Leave Link 401 at Sun Jun 8 19:24:25 2008, MaxMem= 6291456 cpu: 23.3 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168105 words used for storage of precomputed grid. IEnd= 270058 IEndB= 270058 NGot= 6291456 MDV= 6063799 LenX= 6063799 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.228921110756 DIIS: error= 3.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.228921110756 IErMin= 1 ErrMin= 3.61D-04 ErrMax= 3.61D-04 EMaxC= 1.00D-01 BMatC= 4.22D-05 BMatP= 4.22D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.16D-05 MaxDP=1.05D-03 OVMax= 1.73D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.16D-05 CP: 1.00D+00 E= -831.228951469605 Delta-E= -0.000030358849 Rises=F Damp=F DIIS: error= 5.46D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.228951469605 IErMin= 2 ErrMin= 5.46D-05 ErrMax= 5.46D-05 EMaxC= 1.00D-01 BMatC= 8.12D-07 BMatP= 4.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.748D-01 0.107D+01 Coeff: -0.748D-01 0.107D+01 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=1.62D-04 DE=-3.04D-05 OVMax= 2.81D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.84D-06 CP: 1.00D+00 1.08D+00 E= -831.228951780658 Delta-E= -0.000000311053 Rises=F Damp=F DIIS: error= 4.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.228951780658 IErMin= 3 ErrMin= 4.05D-05 ErrMax= 4.05D-05 EMaxC= 1.00D-01 BMatC= 7.68D-07 BMatP= 8.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-01 0.580D+00 0.470D+00 Coeff: -0.500D-01 0.580D+00 0.470D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.51D-06 MaxDP=9.50D-05 DE=-3.11D-07 OVMax= 2.14D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.29D-06 CP: 1.00D+00 1.09D+00 6.92D-01 E= -831.228951993562 Delta-E= -0.000000212904 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.228951993562 IErMin= 4 ErrMin= 1.27D-05 ErrMax= 1.27D-05 EMaxC= 1.00D-01 BMatC= 5.80D-08 BMatP= 7.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-01 0.124D+00 0.233D+00 0.656D+00 Coeff: -0.130D-01 0.124D+00 0.233D+00 0.656D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=3.29D-05 DE=-2.13D-07 OVMax= 6.44D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 1.00D+00 1.09D+00 7.08D-01 7.68D-01 E= -831.228952009661 Delta-E= -0.000000016099 Rises=F Damp=F DIIS: error= 5.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.228952009661 IErMin= 5 ErrMin= 5.06D-06 ErrMax= 5.06D-06 EMaxC= 1.00D-01 BMatC= 8.47D-09 BMatP= 5.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-02 0.941D-02 0.830D-01 0.359D+00 0.551D+00 Coeff: -0.204D-02 0.941D-02 0.830D-01 0.359D+00 0.551D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.70D-07 MaxDP=1.26D-05 DE=-1.61D-08 OVMax= 2.69D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.00D-07 CP: 1.00D+00 1.09D+00 7.12D-01 7.94D-01 7.87D-01 E= -831.228952012121 Delta-E= -0.000000002459 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.228952012121 IErMin= 6 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 8.59D-10 BMatP= 8.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.492D-03-0.990D-02 0.115D-01 0.890D-01 0.289D+00 0.620D+00 Coeff: 0.492D-03-0.990D-02 0.115D-01 0.890D-01 0.289D+00 0.620D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=3.81D-06 DE=-2.46D-09 OVMax= 1.04D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.09D+00 7.21D-01 8.09D-01 7.90D-01 CP: 7.17D-01 E= -831.228952012462 Delta-E= -0.000000000342 Rises=F Damp=F DIIS: error= 5.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.228952012462 IErMin= 7 ErrMin= 5.34D-07 ErrMax= 5.34D-07 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 8.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.502D-03-0.699D-02-0.201D-02 0.137D-01 0.106D+00 0.354D+00 Coeff-Com: 0.535D+00 Coeff: 0.502D-03-0.699D-02-0.201D-02 0.137D-01 0.106D+00 0.354D+00 Coeff: 0.535D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.18D-08 MaxDP=2.07D-06 DE=-3.42D-10 OVMax= 3.36D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.89D-08 CP: 1.00D+00 1.09D+00 7.21D-01 8.09D-01 8.07D-01 CP: 7.69D-01 8.43D-01 E= -831.228952012248 Delta-E= 0.000000000214 Rises=F Damp=F DIIS: error= 3.01D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -831.228952012462 IErMin= 8 ErrMin= 3.01D-07 ErrMax= 3.01D-07 EMaxC= 1.00D-01 BMatC= 3.17D-11 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.284D-02-0.314D-02-0.624D-02 0.203D-01 0.132D+00 Coeff-Com: 0.361D+00 0.499D+00 Coeff: 0.239D-03-0.284D-02-0.314D-02-0.624D-02 0.203D-01 0.132D+00 Coeff: 0.361D+00 0.499D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=7.86D-07 DE= 2.14D-10 OVMax= 1.27D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 1.00D+00 1.09D+00 7.21D-01 8.11D-01 8.16D-01 CP: 7.86D-01 8.37D-01 8.06D-01 E= -831.228952011899 Delta-E= 0.000000000349 Rises=F Damp=F DIIS: error= 5.27D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -831.228952012462 IErMin= 9 ErrMin= 5.27D-08 ErrMax= 5.27D-08 EMaxC= 1.00D-01 BMatC= 1.48D-12 BMatP= 3.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-04-0.156D-03-0.932D-03-0.429D-02-0.677D-02 0.481D-03 Coeff-Com: 0.640D-01 0.196D+00 0.752D+00 Coeff: 0.278D-04-0.156D-03-0.932D-03-0.429D-02-0.677D-02 0.481D-03 Coeff: 0.640D-01 0.196D+00 0.752D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=5.20D-07 DE= 3.49D-10 OVMax= 6.04D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 7.21D-09 CP: 1.00D+00 1.09D+00 7.21D-01 8.11D-01 8.19D-01 CP: 7.91D-01 8.67D-01 8.87D-01 1.08D+00 E= -831.228952012309 Delta-E= -0.000000000410 Rises=F Damp=F DIIS: error= 1.99D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -831.228952012462 IErMin=10 ErrMin= 1.99D-08 ErrMax= 1.99D-08 EMaxC= 1.00D-01 BMatC= 4.66D-13 BMatP= 1.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-04 0.554D-03 0.179D-03-0.104D-02-0.824D-02-0.300D-01 Coeff-Com: -0.456D-01-0.815D-03 0.423D+00 0.662D+00 Coeff: -0.370D-04 0.554D-03 0.179D-03-0.104D-02-0.824D-02-0.300D-01 Coeff: -0.456D-01-0.815D-03 0.423D+00 0.662D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.41D-09 MaxDP=2.50D-07 DE=-4.10D-10 OVMax= 2.90D-07 SCF Done: E(UB+HF-LYP) = -831.228952012 A.U. after 10 cycles Convg = 0.5407D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627998681446D+02 PE=-3.535450602090D+03 EE= 1.380431381116D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 19:31:29 2008, MaxMem= 6291456 cpu: 422.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11234. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 19:31:40 2008, MaxMem= 6291456 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 19:31:41 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 19:32:58 2008, MaxMem= 6291456 cpu: 77.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.01130816D+00 1.95561406D-01-4.91043004D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151981 -0.000142367 0.000044112 2 6 0.000009115 0.000008029 0.000142520 3 6 -0.000134594 0.000106145 -0.000022184 4 6 0.000145432 -0.000126509 -0.000185877 5 6 0.000257101 -0.000299685 0.000168975 6 7 -0.000268647 0.000662626 -0.000247364 7 1 0.000033572 -0.000003527 0.000006959 8 1 -0.000014522 0.000051704 0.000017151 9 1 0.000010993 0.000016790 -0.000028374 10 1 -0.000008956 0.000023581 0.000019295 11 1 0.000012280 0.000001873 -0.000006303 12 47 -0.000457427 -0.000229736 0.000364034 13 47 0.000289405 -0.000016836 -0.000138412 14 47 0.000055968 0.000000092 -0.000168287 15 47 -0.000081701 -0.000052179 0.000033755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662626 RMS 0.000180785 Leave Link 716 at Sun Jun 8 19:32:59 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000593102 RMS 0.000113316 Search for a local minimum. Step number 11 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 Trust test= 1.39D+00 RLast= 1.80D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00133 0.00522 0.01600 0.01977 0.01993 Eigenvalues --- 0.02022 0.02024 0.02032 0.02102 0.02131 Eigenvalues --- 0.02730 0.04921 0.06978 0.07463 0.08337 Eigenvalues --- 0.09033 0.12944 0.15890 0.15998 0.16010 Eigenvalues --- 0.16045 0.16261 0.19337 0.22047 0.22218 Eigenvalues --- 0.25001 0.25115 0.29793 0.35298 0.35397 Eigenvalues --- 0.35406 0.35425 0.35613 0.41382 0.42122 Eigenvalues --- 0.44403 0.45575 0.50883 0.567031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.32848325D-06. Quartic linear search produced a step of 0.66428. Iteration 1 RMS(Cart)= 0.00789909 RMS(Int)= 0.00002316 Iteration 2 RMS(Cart)= 0.00002966 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64993 0.00007 0.00030 0.00016 0.00046 2.65039 R2 2.57955 -0.00010 -0.00084 -0.00021 -0.00105 2.57850 R3 2.05009 0.00001 -0.00001 0.00002 0.00001 2.05010 R4 2.66057 -0.00006 -0.00015 -0.00015 -0.00030 2.66027 R5 2.05025 -0.00001 -0.00002 -0.00001 -0.00003 2.05022 R6 2.65971 0.00011 0.00010 0.00020 0.00030 2.66001 R7 2.05210 0.00000 0.00004 0.00000 0.00003 2.05214 R8 2.65131 -0.00015 -0.00028 -0.00025 -0.00053 2.65078 R9 2.05023 0.00000 0.00005 0.00000 0.00005 2.05028 R10 2.57697 0.00018 0.00125 0.00030 0.00155 2.57852 R11 2.05008 0.00001 -0.00020 0.00001 -0.00019 2.04989 R12 4.22151 -0.00002 -0.00301 -0.00029 -0.00330 4.21821 R13 5.19853 0.00013 0.00018 0.00139 0.00157 5.20010 R14 5.30838 0.00012 -0.00337 0.00236 -0.00101 5.30737 R15 5.16511 -0.00009 0.00054 -0.00092 -0.00038 5.16473 R16 5.27412 -0.00009 0.00190 -0.00156 0.00034 5.27445 A1 2.13086 0.00002 -0.00023 0.00007 -0.00015 2.13071 A2 2.11152 -0.00005 0.00030 -0.00018 0.00012 2.11164 A3 2.04080 0.00003 -0.00008 0.00011 0.00003 2.04084 A4 2.07682 0.00000 -0.00024 -0.00002 -0.00026 2.07657 A5 2.08942 -0.00003 0.00090 -0.00016 0.00075 2.09017 A6 2.11694 0.00003 -0.00067 0.00018 -0.00049 2.11645 A7 2.07578 0.00000 0.00048 -0.00001 0.00046 2.07624 A8 2.10335 0.00003 -0.00043 0.00015 -0.00027 2.10308 A9 2.10406 -0.00003 -0.00005 -0.00014 -0.00019 2.10387 A10 2.07700 0.00000 0.00003 0.00001 0.00004 2.07705 A11 2.11752 -0.00003 -0.00006 -0.00017 -0.00023 2.11728 A12 2.08866 0.00003 0.00003 0.00016 0.00019 2.08885 A13 2.13084 0.00001 -0.00077 0.00002 -0.00075 2.13009 A14 2.11116 0.00000 0.00155 0.00003 0.00159 2.11275 A15 2.04118 -0.00001 -0.00078 -0.00006 -0.00083 2.04034 A16 2.07506 -0.00002 0.00073 -0.00008 0.00065 2.07571 A17 2.08589 0.00037 0.00155 0.00133 0.00288 2.08877 A18 2.12216 -0.00034 -0.00227 -0.00126 -0.00353 2.11863 A19 2.60343 -0.00016 0.00150 -0.00092 0.00056 2.60399 A20 2.44519 -0.00011 -0.00099 -0.00076 -0.00177 2.44343 A21 2.72337 0.00006 -0.00067 -0.00002 -0.00069 2.72268 A22 3.19061 -0.00001 -0.00080 -0.00007 -0.00086 3.18975 A23 3.06529 0.00025 -0.00308 0.00145 -0.00164 3.06365 A24 1.85242 0.00059 0.00445 0.00228 0.00672 1.85914 D1 0.00100 -0.00001 0.00016 -0.00014 0.00002 0.00102 D2 -3.13981 -0.00001 0.00020 -0.00016 0.00004 -3.13977 D3 3.14104 0.00001 -0.00045 0.00024 -0.00021 3.14083 D4 0.00023 0.00001 -0.00041 0.00022 -0.00019 0.00004 D5 -0.00144 0.00001 0.00009 -0.00006 0.00004 -0.00141 D6 3.12681 -0.00001 0.00136 -0.00070 0.00066 3.12748 D7 -3.14155 -0.00002 0.00068 -0.00042 0.00026 -3.14129 D8 -0.01329 -0.00003 0.00195 -0.00106 0.00089 -0.01240 D9 0.00027 0.00000 -0.00015 0.00014 -0.00001 0.00026 D10 -3.14041 0.00000 -0.00011 0.00010 -0.00001 -3.14042 D11 3.14107 0.00001 -0.00019 0.00016 -0.00003 3.14104 D12 0.00039 0.00001 -0.00015 0.00012 -0.00003 0.00036 D13 -0.00105 0.00001 -0.00011 0.00006 -0.00005 -0.00110 D14 -3.14040 -0.00001 0.00044 -0.00018 0.00026 -3.14013 D15 3.13964 0.00001 -0.00015 0.00009 -0.00005 3.13958 D16 0.00028 -0.00001 0.00040 -0.00014 0.00026 0.00055 D17 0.00062 -0.00002 0.00038 -0.00027 0.00011 0.00073 D18 -3.13823 -0.00001 0.00000 -0.00023 -0.00022 -3.13846 D19 3.14001 0.00000 -0.00016 -0.00004 -0.00020 3.13981 D20 0.00116 0.00001 -0.00054 0.00000 -0.00054 0.00062 D21 0.00062 0.00001 -0.00037 0.00027 -0.00011 0.00052 D22 -3.12735 0.00002 -0.00170 0.00090 -0.00079 -3.12814 D23 3.13958 0.00000 0.00000 0.00023 0.00022 3.13980 D24 0.01161 0.00001 -0.00133 0.00086 -0.00046 0.01114 D25 1.93910 -0.00003 -0.00503 -0.00897 -0.01399 1.92510 D26 -1.21620 -0.00004 -0.00370 -0.00962 -0.01332 -1.22952 D27 0.03654 -0.00004 -0.00420 0.00621 0.00200 0.03854 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.029330 0.001800 NO RMS Displacement 0.007903 0.001200 NO Predicted change in Energy=-3.744138D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 19:33:01 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357477 0.419983 -0.112452 2 6 0 -0.013786 0.608441 1.226851 3 6 0 0.837109 0.135100 2.243560 4 6 0 2.034180 -0.512306 1.884014 5 6 0 2.341852 -0.667131 0.524223 6 7 0 1.517051 -0.208833 -0.461432 7 1 0 0.573333 0.266798 3.288716 8 1 0 -0.273944 0.770983 -0.921795 9 1 0 -0.945537 1.112237 1.461580 10 1 0 2.717150 -0.893110 2.636133 11 1 0 3.253826 -1.163296 0.209864 12 47 0 2.016016 -0.489549 -2.618945 13 47 0 1.495651 -1.529481 -5.112941 14 47 0 3.621366 0.164659 -4.828640 15 47 0 5.823527 1.752616 -5.476123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402528 0.000000 3 C 2.421156 1.407755 0.000000 4 C 2.768821 2.425305 1.407617 0.000000 5 C 2.350514 2.769441 2.421558 1.402734 0.000000 6 N 1.364481 2.421095 2.810265 2.420875 1.364496 7 H 3.411451 2.170879 1.085943 2.171236 3.412082 8 H 1.084864 2.170433 3.414419 3.853158 3.316855 9 H 2.157461 1.084927 2.178099 3.419986 3.853792 10 H 3.853179 3.420343 2.178504 1.084962 2.156868 11 H 3.316549 3.853649 3.415007 2.171199 1.084757 12 Ag 3.140145 4.485067 5.042218 4.503053 3.164998 13 Ag 5.486415 6.858723 7.571170 7.090983 5.765182 14 Ag 5.741131 7.076739 7.600590 6.930885 5.566164 15 Ag 7.773196 8.961764 9.331356 8.582577 7.347203 6 7 8 9 10 6 N 0.000000 7 H 3.896208 0.000000 8 H 2.092759 4.324405 0.000000 9 H 3.392277 2.521935 2.499593 0.000000 10 H 3.391663 2.523331 4.937074 4.337772 0.000000 11 H 2.092373 4.325453 4.179384 4.937560 2.499561 12 Ag 2.232181 6.128120 3.116598 5.290293 5.316982 13 Ag 4.835402 8.640899 5.097972 7.494158 7.870526 14 Ag 4.862113 8.671355 5.550181 7.830796 7.593373 15 Ag 6.894936 10.324465 7.673634 9.714012 9.080646 11 12 13 14 15 11 H 0.000000 12 Ag 3.160422 0.000000 13 Ag 5.617608 2.751774 0.000000 14 Ag 5.223511 2.808538 2.733057 0.000000 15 Ag 6.887405 5.261929 5.443764 2.791120 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3903764 0.1433377 0.1081504 Leave Link 202 at Sun Jun 8 19:33:02 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.1252627226 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 19:33:03 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11235. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 962 NPtTot= 163746 NUsed= 168106 NTot= 168122 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 19:33:11 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 19:33:12 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6071.85495468553 Leave Link 401 at Sun Jun 8 19:33:35 2008, MaxMem= 6291456 cpu: 23.4 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168105 words used for storage of precomputed grid. IEnd= 270058 IEndB= 270058 NGot= 6291456 MDV= 6063799 LenX= 6063799 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.228918417742 DIIS: error= 4.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.228918417742 IErMin= 1 ErrMin= 4.24D-04 ErrMax= 4.24D-04 EMaxC= 1.00D-01 BMatC= 5.21D-05 BMatP= 5.21D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.46D-05 MaxDP=1.24D-03 OVMax= 2.06D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.46D-05 CP: 1.00D+00 E= -831.228956777319 Delta-E= -0.000038359577 Rises=F Damp=F DIIS: error= 6.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.228956777319 IErMin= 2 ErrMin= 6.47D-05 ErrMax= 6.47D-05 EMaxC= 1.00D-01 BMatC= 8.78D-07 BMatP= 5.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.851D-01 0.109D+01 Coeff: -0.851D-01 0.109D+01 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=1.92D-04 DE=-3.84D-05 OVMax= 2.88D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 1.08D+00 E= -831.228957225338 Delta-E= -0.000000448020 Rises=F Damp=F DIIS: error= 5.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.228957225338 IErMin= 3 ErrMin= 5.24D-05 ErrMax= 5.24D-05 EMaxC= 1.00D-01 BMatC= 6.27D-07 BMatP= 8.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-01 0.565D+00 0.485D+00 Coeff: -0.507D-01 0.565D+00 0.485D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.80D-06 MaxDP=1.14D-04 DE=-4.48D-07 OVMax= 2.77D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.45D-06 CP: 1.00D+00 1.09D+00 6.97D-01 E= -831.228957413652 Delta-E= -0.000000188314 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.228957413652 IErMin= 4 ErrMin= 1.91D-05 ErrMax= 1.91D-05 EMaxC= 1.00D-01 BMatC= 9.09D-08 BMatP= 6.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-01 0.101D+00 0.280D+00 0.630D+00 Coeff: -0.113D-01 0.101D+00 0.280D+00 0.630D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=3.92D-05 DE=-1.88D-07 OVMax= 7.67D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 1.00D+00 1.09D+00 7.06D-01 7.52D-01 E= -831.228957440513 Delta-E= -0.000000026861 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.228957440513 IErMin= 5 ErrMin= 2.40D-06 ErrMax= 2.40D-06 EMaxC= 1.00D-01 BMatC= 4.82D-09 BMatP= 9.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-02 0.730D-02 0.101D+00 0.285D+00 0.608D+00 Coeff: -0.172D-02 0.730D-02 0.101D+00 0.285D+00 0.608D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.01D-07 MaxDP=9.41D-06 DE=-2.69D-08 OVMax= 2.72D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.80D-07 CP: 1.00D+00 1.09D+00 7.23D-01 7.59D-01 7.74D-01 E= -831.228957442230 Delta-E= -0.000000001716 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.228957442230 IErMin= 6 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 9.86D-10 BMatP= 4.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.518D-03-0.948D-02 0.190D-01 0.685D-01 0.341D+00 0.581D+00 Coeff: 0.518D-03-0.948D-02 0.190D-01 0.685D-01 0.341D+00 0.581D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.92D-07 MaxDP=3.66D-06 DE=-1.72D-09 OVMax= 8.71D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 1.09D+00 7.30D-01 7.65D-01 7.86D-01 CP: 7.66D-01 E= -831.228957442630 Delta-E= -0.000000000400 Rises=F Damp=F DIIS: error= 5.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.228957442630 IErMin= 7 ErrMin= 5.02D-07 ErrMax= 5.02D-07 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 9.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.473D-03-0.624D-02-0.780D-03 0.669D-02 0.123D+00 0.319D+00 Coeff-Com: 0.558D+00 Coeff: 0.473D-03-0.624D-02-0.780D-03 0.669D-02 0.123D+00 0.319D+00 Coeff: 0.558D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.16D-08 MaxDP=2.13D-06 DE=-4.00D-10 OVMax= 2.82D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.48D-08 CP: 1.00D+00 1.09D+00 7.30D-01 7.66D-01 8.06D-01 CP: 8.05D-01 7.88D-01 E= -831.228957442443 Delta-E= 0.000000000187 Rises=F Damp=F DIIS: error= 3.25D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -831.228957442630 IErMin= 8 ErrMin= 3.25D-07 ErrMax= 3.25D-07 EMaxC= 1.00D-01 BMatC= 3.34D-11 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-03-0.283D-02-0.310D-02-0.505D-02 0.345D-01 0.137D+00 Coeff-Com: 0.384D+00 0.455D+00 Coeff: 0.240D-03-0.283D-02-0.310D-02-0.505D-02 0.345D-01 0.137D+00 Coeff: 0.384D+00 0.455D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=8.12D-07 DE= 1.87D-10 OVMax= 1.10D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.14D-08 CP: 1.00D+00 1.09D+00 7.29D-01 7.68D-01 8.13D-01 CP: 8.07D-01 7.91D-01 8.22D-01 E= -831.228957442270 Delta-E= 0.000000000173 Rises=F Damp=F DIIS: error= 4.16D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -831.228957442630 IErMin= 9 ErrMin= 4.16D-08 ErrMax= 4.16D-08 EMaxC= 1.00D-01 BMatC= 8.08D-13 BMatP= 3.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-04 0.281D-03-0.537D-03-0.232D-02-0.112D-01-0.172D-01 Coeff-Com: 0.551D-03 0.109D+00 0.921D+00 Coeff: -0.116D-04 0.281D-03-0.537D-03-0.232D-02-0.112D-01-0.172D-01 Coeff: 0.551D-03 0.109D+00 0.921D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=6.50D-07 DE= 1.73D-10 OVMax= 6.69D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 5.84D-09 CP: 1.00D+00 1.09D+00 7.29D-01 7.68D-01 8.15D-01 CP: 8.17D-01 8.24D-01 9.42D-01 1.15D+00 E= -831.228957442556 Delta-E= -0.000000000286 Rises=F Damp=F DIIS: error= 1.90D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -831.228957442630 IErMin=10 ErrMin= 1.90D-08 ErrMax= 1.90D-08 EMaxC= 1.00D-01 BMatC= 3.43D-13 BMatP= 8.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-04 0.541D-03 0.132D-03-0.643D-03-0.109D-01-0.281D-01 Coeff-Com: -0.519D-01 0.147D-02 0.526D+00 0.563D+00 Coeff: -0.384D-04 0.541D-03 0.132D-03-0.643D-03-0.109D-01-0.281D-01 Coeff: -0.519D-01 0.147D-02 0.526D+00 0.563D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.65D-09 MaxDP=1.76D-07 DE=-2.86D-10 OVMax= 1.98D-07 SCF Done: E(UB+HF-LYP) = -831.228957443 A.U. after 10 cycles Convg = 0.3653D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627992843202D+02 PE=-3.535718387609D+03 EE= 1.380564883124D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 19:40:40 2008, MaxMem= 6291456 cpu: 422.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11235. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 19:40:51 2008, MaxMem= 6291456 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 19:40:51 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 19:42:10 2008, MaxMem= 6291456 cpu: 77.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.00808724D+00 1.96880596D-01-4.90430953D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110596 -0.000027094 0.000210427 2 6 0.000074225 -0.000022885 0.000092902 3 6 -0.000112088 0.000098773 0.000046445 4 6 0.000176000 -0.000181750 -0.000085692 5 6 -0.000280567 0.000034373 -0.000260502 6 7 0.000402679 0.000305055 0.000102276 7 1 0.000049197 -0.000013306 0.000004126 8 1 -0.000021471 0.000065256 0.000027640 9 1 -0.000006336 0.000027374 -0.000100832 10 1 -0.000009069 0.000038619 0.000009555 11 1 0.000074202 -0.000048106 0.000091779 12 47 -0.000532517 -0.000221643 0.000106819 13 47 0.000297565 -0.000005975 -0.000094068 14 47 0.000090114 0.000011692 -0.000189143 15 47 -0.000091337 -0.000060383 0.000038267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532517 RMS 0.000157562 Leave Link 716 at Sun Jun 8 19:42:10 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000575020 RMS 0.000114649 Search for a local minimum. Step number 12 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 Trust test= 1.45D+00 RLast= 2.19D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00124 0.00489 0.01557 0.01971 0.01993 Eigenvalues --- 0.02021 0.02023 0.02032 0.02101 0.02130 Eigenvalues --- 0.02740 0.04466 0.05503 0.07049 0.08162 Eigenvalues --- 0.08965 0.11731 0.15935 0.15997 0.16014 Eigenvalues --- 0.16068 0.16219 0.18356 0.22052 0.22185 Eigenvalues --- 0.24997 0.25484 0.30152 0.35298 0.35401 Eigenvalues --- 0.35411 0.35427 0.35638 0.41348 0.42128 Eigenvalues --- 0.44700 0.45516 0.51057 0.706921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.84733809D-06. Quartic linear search produced a step of 0.82051. Iteration 1 RMS(Cart)= 0.01017371 RMS(Int)= 0.00003758 Iteration 2 RMS(Cart)= 0.00004906 RMS(Int)= 0.00000520 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65039 -0.00003 0.00038 0.00002 0.00040 2.65079 R2 2.57850 0.00018 -0.00086 0.00006 -0.00080 2.57769 R3 2.05010 0.00002 0.00001 0.00001 0.00002 2.05012 R4 2.66027 -0.00004 -0.00025 -0.00005 -0.00030 2.65997 R5 2.05022 0.00000 -0.00002 0.00000 -0.00002 2.05019 R6 2.66001 0.00007 0.00024 0.00010 0.00034 2.66035 R7 2.05214 -0.00001 0.00003 -0.00001 0.00002 2.05215 R8 2.65078 -0.00006 -0.00043 -0.00007 -0.00050 2.65028 R9 2.05028 -0.00001 0.00004 -0.00002 0.00003 2.05031 R10 2.57852 -0.00028 0.00127 -0.00011 0.00117 2.57969 R11 2.04989 0.00006 -0.00015 0.00006 -0.00010 2.04980 R12 4.21821 0.00018 -0.00271 0.00060 -0.00211 4.21610 R13 5.20010 0.00009 0.00128 0.00087 0.00215 5.20225 R14 5.30737 0.00015 -0.00083 0.00159 0.00076 5.30813 R15 5.16473 -0.00010 -0.00031 -0.00073 -0.00105 5.16368 R16 5.27445 -0.00010 0.00028 -0.00112 -0.00085 5.27361 A1 2.13071 0.00005 -0.00013 0.00009 -0.00003 2.13068 A2 2.11164 -0.00008 0.00010 -0.00016 -0.00006 2.11158 A3 2.04084 0.00003 0.00003 0.00007 0.00010 2.04093 A4 2.07657 0.00001 -0.00021 0.00006 -0.00015 2.07642 A5 2.09017 -0.00012 0.00061 -0.00034 0.00027 2.09044 A6 2.11645 0.00010 -0.00040 0.00028 -0.00012 2.11633 A7 2.07624 -0.00008 0.00038 -0.00013 0.00025 2.07649 A8 2.10308 0.00009 -0.00022 0.00020 -0.00003 2.10305 A9 2.10387 0.00000 -0.00015 -0.00007 -0.00022 2.10365 A10 2.07705 0.00000 0.00004 0.00000 0.00004 2.07708 A11 2.11728 -0.00003 -0.00019 -0.00008 -0.00028 2.11701 A12 2.08885 0.00003 0.00016 0.00009 0.00024 2.08909 A13 2.13009 0.00016 -0.00062 0.00020 -0.00042 2.12967 A14 2.11275 -0.00020 0.00130 -0.00039 0.00092 2.11367 A15 2.04034 0.00004 -0.00068 0.00019 -0.00049 2.03985 A16 2.07571 -0.00014 0.00054 -0.00022 0.00032 2.07603 A17 2.08877 0.00026 0.00236 0.00097 0.00333 2.09211 A18 2.11863 -0.00012 -0.00290 -0.00075 -0.00365 2.11497 A19 2.60399 -0.00026 0.00046 -0.00039 0.00005 2.60403 A20 2.44343 -0.00011 -0.00145 -0.00088 -0.00234 2.44109 A21 2.72268 0.00007 -0.00057 -0.00008 -0.00066 2.72201 A22 3.18975 0.00002 -0.00071 -0.00040 -0.00109 3.18865 A23 3.06365 0.00019 -0.00135 -0.00044 -0.00180 3.06185 A24 1.85914 0.00058 0.00551 0.00363 0.00913 1.86827 D1 0.00102 -0.00002 0.00002 -0.00010 -0.00008 0.00094 D2 -3.13977 -0.00002 0.00004 -0.00016 -0.00012 -3.13990 D3 3.14083 0.00001 -0.00017 0.00023 0.00006 3.14089 D4 0.00004 0.00001 -0.00016 0.00017 0.00002 0.00006 D5 -0.00141 0.00001 0.00003 -0.00002 0.00001 -0.00140 D6 3.12748 0.00000 0.00054 -0.00039 0.00016 3.12763 D7 -3.14129 -0.00002 0.00021 -0.00034 -0.00013 -3.14141 D8 -0.01240 -0.00003 0.00073 -0.00071 0.00002 -0.01238 D9 0.00026 0.00000 -0.00001 0.00005 0.00004 0.00030 D10 -3.14042 0.00000 -0.00001 0.00005 0.00004 -3.14038 D11 3.14104 0.00001 -0.00003 0.00011 0.00008 3.14112 D12 0.00036 0.00001 -0.00003 0.00011 0.00009 0.00044 D13 -0.00110 0.00001 -0.00004 0.00011 0.00007 -0.00103 D14 -3.14013 -0.00001 0.00022 -0.00017 0.00004 -3.14009 D15 3.13958 0.00001 -0.00004 0.00011 0.00006 3.13965 D16 0.00055 -0.00001 0.00022 -0.00017 0.00004 0.00059 D17 0.00073 -0.00002 0.00009 -0.00024 -0.00014 0.00059 D18 -3.13846 -0.00001 -0.00018 -0.00015 -0.00034 -3.13879 D19 3.13981 0.00000 -0.00016 0.00004 -0.00012 3.13969 D20 0.00062 0.00002 -0.00044 0.00013 -0.00031 0.00031 D21 0.00052 0.00001 -0.00009 0.00019 0.00011 0.00062 D22 -3.12814 0.00002 -0.00065 0.00056 -0.00009 -3.12824 D23 3.13980 0.00000 0.00018 0.00011 0.00029 3.14009 D24 0.01114 0.00001 -0.00038 0.00047 0.00009 0.01123 D25 1.92510 -0.00002 -0.01148 -0.00669 -0.01817 1.90694 D26 -1.22952 -0.00003 -0.01093 -0.00706 -0.01799 -1.24750 D27 0.03854 -0.00005 0.00164 0.00165 0.00330 0.04184 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.037608 0.001800 NO RMS Displacement 0.010178 0.001200 NO Predicted change in Energy=-3.306683D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 19:42:12 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360253 0.424745 -0.113388 2 6 0 -0.010347 0.615208 1.226034 3 6 0 0.837649 0.136985 2.242663 4 6 0 2.031362 -0.517173 1.883462 5 6 0 2.338675 -0.673560 0.524042 6 7 0 1.516058 -0.210282 -0.461966 7 1 0 0.574439 0.269982 3.287805 8 1 0 -0.268999 0.779432 -0.922829 9 1 0 -0.939224 1.124215 1.460850 10 1 0 2.711724 -0.901779 2.636029 11 1 0 3.247842 -1.174362 0.209084 12 47 0 2.020258 -0.496709 -2.616353 13 47 0 1.508252 -1.546650 -5.109143 14 47 0 3.620036 0.164541 -4.828506 15 47 0 5.807292 1.772518 -5.475172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402738 0.000000 3 C 2.421093 1.407597 0.000000 4 C 2.768976 2.425504 1.407799 0.000000 5 C 2.350903 2.769769 2.421512 1.402470 0.000000 6 N 1.364056 2.420886 2.809956 2.420899 1.365115 7 H 3.411443 2.170727 1.085951 2.171271 3.411919 8 H 1.084876 2.170596 3.414345 3.853325 3.317316 9 H 2.157806 1.084915 2.177874 3.420108 3.854118 10 H 3.853359 3.420381 2.178514 1.084975 2.156789 11 H 3.316520 3.853900 3.415275 2.171466 1.084706 12 Ag 3.141580 4.485940 5.040850 4.499875 3.161447 13 Ag 5.491982 6.863982 7.571881 7.087312 5.760613 14 Ag 5.738137 7.073912 7.598938 6.931027 5.567232 15 Ag 7.761150 8.949327 9.324017 8.581948 7.348821 6 7 8 9 10 6 N 0.000000 7 H 3.895906 0.000000 8 H 2.092452 4.324392 0.000000 9 H 3.392125 2.521638 2.500001 0.000000 10 H 3.391955 2.523058 4.937272 4.337640 0.000000 11 H 2.092567 4.325707 4.179319 4.937803 2.500357 12 Ag 2.231063 6.126769 3.120458 5.292402 5.313165 13 Ag 4.835514 8.641811 5.108278 7.502564 7.864598 14 Ag 4.861469 8.669561 5.545898 7.827121 7.594824 15 Ag 6.890458 10.316498 7.657111 9.697637 9.084381 11 12 13 14 15 11 H 0.000000 12 Ag 3.154247 0.000000 13 Ag 5.607880 2.752913 0.000000 14 Ag 5.225754 2.808943 2.732501 0.000000 15 Ag 6.895335 5.259644 5.443583 2.790673 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3897020 0.1434897 0.1082297 Leave Link 202 at Sun Jun 8 19:42:14 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.2055064027 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 19:42:16 2008, MaxMem= 6291456 cpu: 1.5 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2509 LenP2D= 11235. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 962 NPtTot= 163746 NUsed= 168106 NTot= 168122 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 19:42:23 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 19:42:23 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6071.79032874957 Leave Link 401 at Sun Jun 8 19:42:47 2008, MaxMem= 6291456 cpu: 23.4 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168105 words used for storage of precomputed grid. IEnd= 270058 IEndB= 270058 NGot= 6291456 MDV= 6063799 LenX= 6063799 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.228898192942 DIIS: error= 5.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.228898192942 IErMin= 1 ErrMin= 5.47D-04 ErrMax= 5.47D-04 EMaxC= 1.00D-01 BMatC= 8.50D-05 BMatP= 8.50D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.47D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.12D-05 MaxDP=1.59D-03 OVMax= 2.69D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.12D-05 CP: 1.00D+00 E= -831.228961368523 Delta-E= -0.000063175581 Rises=F Damp=F DIIS: error= 8.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.228961368523 IErMin= 2 ErrMin= 8.38D-05 ErrMax= 8.38D-05 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 8.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-01 0.109D+01 Coeff: -0.886D-01 0.109D+01 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=2.49D-04 DE=-6.32D-05 OVMax= 3.70D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.33D-05 CP: 1.00D+00 1.08D+00 E= -831.228962170026 Delta-E= -0.000000801502 Rises=F Damp=F DIIS: error= 6.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.228962170026 IErMin= 3 ErrMin= 6.35D-05 ErrMax= 6.35D-05 EMaxC= 1.00D-01 BMatC= 7.29D-07 BMatP= 1.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-01 0.533D+00 0.516D+00 Coeff: -0.488D-01 0.533D+00 0.516D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.79D-06 MaxDP=1.56D-04 DE=-8.02D-07 OVMax= 3.50D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.23D-06 CP: 1.00D+00 1.09D+00 7.09D-01 E= -831.228962385448 Delta-E= -0.000000215422 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.228962385448 IErMin= 4 ErrMin= 2.91D-05 ErrMax= 2.91D-05 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 7.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-01 0.946D-01 0.325D+00 0.592D+00 Coeff: -0.108D-01 0.946D-01 0.325D+00 0.592D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=5.44D-05 DE=-2.15D-07 OVMax= 1.09D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.45D-06 CP: 1.00D+00 1.09D+00 7.22D-01 7.22D-01 E= -831.228962437248 Delta-E= -0.000000051800 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.228962437248 IErMin= 5 ErrMin= 2.35D-06 ErrMax= 2.35D-06 EMaxC= 1.00D-01 BMatC= 4.22D-09 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.149D-02 0.975D-01 0.218D+00 0.684D+00 Coeff: -0.101D-02 0.149D-02 0.975D-01 0.218D+00 0.684D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.17D-07 MaxDP=1.36D-05 DE=-5.18D-08 OVMax= 3.45D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.21D-07 CP: 1.00D+00 1.09D+00 7.46D-01 7.23D-01 7.79D-01 E= -831.228962439289 Delta-E= -0.000000002041 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.228962439289 IErMin= 6 ErrMin= 1.36D-06 ErrMax= 1.36D-06 EMaxC= 1.00D-01 BMatC= 9.77D-10 BMatP= 4.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.587D-03-0.947D-02 0.172D-01 0.499D-01 0.355D+00 0.587D+00 Coeff: 0.587D-03-0.947D-02 0.172D-01 0.499D-01 0.355D+00 0.587D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=4.72D-06 DE=-2.04D-09 OVMax= 6.82D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 1.00D+00 1.09D+00 7.49D-01 7.26D-01 8.05D-01 CP: 8.60D-01 E= -831.228962439497 Delta-E= -0.000000000208 Rises=F Damp=F DIIS: error= 2.57D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.228962439497 IErMin= 7 ErrMin= 2.57D-07 ErrMax= 2.57D-07 EMaxC= 1.00D-01 BMatC= 8.28D-11 BMatP= 9.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D-03-0.468D-02-0.411D-02-0.313D-02 0.849D-01 0.275D+00 Coeff-Com: 0.651D+00 Coeff: 0.386D-03-0.468D-02-0.411D-02-0.313D-02 0.849D-01 0.275D+00 Coeff: 0.651D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.70D-08 MaxDP=2.09D-06 DE=-2.08D-10 OVMax= 3.22D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.51D-08 CP: 1.00D+00 1.09D+00 7.48D-01 7.30D-01 8.27D-01 CP: 8.67D-01 7.76D-01 E= -831.228962439331 Delta-E= 0.000000000166 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -831.228962439497 IErMin= 8 ErrMin= 1.35D-07 ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 7.71D-12 BMatP= 8.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-03-0.185D-02-0.273D-02-0.390D-02 0.242D-01 0.110D+00 Coeff-Com: 0.322D+00 0.551D+00 Coeff: 0.163D-03-0.185D-02-0.273D-02-0.390D-02 0.242D-01 0.110D+00 Coeff: 0.322D+00 0.551D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=6.93D-07 DE= 1.66D-10 OVMax= 8.26D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 1.09D+00 7.48D-01 7.31D-01 8.30D-01 CP: 8.70D-01 8.23D-01 1.05D+00 E= -831.228962439457 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -831.228962439497 IErMin= 9 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 3.43D-12 BMatP= 7.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-04 0.682D-03-0.140D-03-0.151D-02-0.195D-01-0.399D-01 Coeff-Com: -0.544D-01 0.426D+00 0.689D+00 Coeff: -0.460D-04 0.682D-03-0.140D-03-0.151D-02-0.195D-01-0.399D-01 Coeff: -0.544D-01 0.426D+00 0.689D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=7.34D-07 DE=-1.26D-10 OVMax= 7.38D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 5.77D-09 CP: 1.00D+00 1.09D+00 7.48D-01 7.31D-01 8.31D-01 CP: 8.85D-01 8.51D-01 1.22D+00 8.37D-01 E= -831.228962439471 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 2.30D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -831.228962439497 IErMin=10 ErrMin= 2.30D-08 ErrMax= 2.30D-08 EMaxC= 1.00D-01 BMatC= 3.06D-13 BMatP= 3.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-04 0.534D-03 0.148D-03-0.545D-03-0.129D-01-0.314D-01 Coeff-Com: -0.564D-01 0.198D+00 0.392D+00 0.511D+00 Coeff: -0.391D-04 0.534D-03 0.148D-03-0.545D-03-0.129D-01-0.314D-01 Coeff: -0.564D-01 0.198D+00 0.392D+00 0.511D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.94D-09 MaxDP=1.23D-07 DE=-1.34D-11 OVMax= 1.55D-07 SCF Done: E(UB+HF-LYP) = -831.228962439 A.U. after 10 cycles Convg = 0.2936D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627988241271D+02 PE=-3.535877540597D+03 EE= 1.380644247628D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 19:49:51 2008, MaxMem= 6291456 cpu: 422.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2509 LenP2D= 11235. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 19:50:02 2008, MaxMem= 6291456 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 19:50:02 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 19:51:20 2008, MaxMem= 6291456 cpu: 77.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 5.00456102D+00 1.98787480D-01-4.89918746D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306986 0.000086852 0.000296294 2 6 0.000109137 -0.000038002 0.000014801 3 6 -0.000048466 0.000057117 0.000092499 4 6 0.000142724 -0.000165743 0.000036082 5 6 -0.000624714 0.000237276 -0.000573872 6 7 0.000921764 0.000015758 0.000377748 7 1 0.000049530 -0.000013616 0.000000869 8 1 -0.000019926 0.000055275 0.000028584 9 1 -0.000016784 0.000030297 -0.000128509 10 1 -0.000002858 0.000040147 -0.000003245 11 1 0.000103075 -0.000078763 0.000147957 12 47 -0.000614337 -0.000181603 -0.000134466 13 47 0.000289513 -0.000004258 -0.000028353 14 47 0.000096551 0.000011592 -0.000161944 15 47 -0.000078224 -0.000052328 0.000035555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000921764 RMS 0.000243074 Leave Link 716 at Sun Jun 8 19:51:21 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000592540 RMS 0.000143755 Search for a local minimum. Step number 13 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 Trust test= 1.51D+00 RLast= 2.83D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00106 0.00517 0.01518 0.01969 0.01992 Eigenvalues --- 0.02019 0.02023 0.02032 0.02102 0.02130 Eigenvalues --- 0.02737 0.03092 0.05046 0.07041 0.08134 Eigenvalues --- 0.08925 0.11262 0.15947 0.15997 0.16017 Eigenvalues --- 0.16082 0.16237 0.17642 0.22055 0.22149 Eigenvalues --- 0.24991 0.26080 0.29794 0.35298 0.35401 Eigenvalues --- 0.35412 0.35431 0.35528 0.41324 0.42109 Eigenvalues --- 0.45207 0.45581 0.51029 0.779531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.86303304D-06. Quartic linear search produced a step of 1.06162. Iteration 1 RMS(Cart)= 0.01643160 RMS(Int)= 0.00009828 Iteration 2 RMS(Cart)= 0.00012189 RMS(Int)= 0.00001060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65079 -0.00010 0.00042 -0.00006 0.00037 2.65116 R2 2.57769 0.00036 -0.00085 0.00021 -0.00065 2.57705 R3 2.05012 0.00001 0.00002 0.00001 0.00003 2.05015 R4 2.65997 -0.00001 -0.00032 0.00000 -0.00031 2.65966 R5 2.05019 0.00000 -0.00003 0.00001 -0.00002 2.05017 R6 2.66035 0.00000 0.00036 0.00004 0.00040 2.66075 R7 2.05215 -0.00001 0.00002 -0.00001 0.00000 2.05215 R8 2.65028 0.00005 -0.00053 0.00003 -0.00051 2.64978 R9 2.05031 -0.00002 0.00003 -0.00002 0.00001 2.05031 R10 2.57969 -0.00059 0.00124 -0.00033 0.00092 2.58061 R11 2.04980 0.00008 -0.00010 0.00008 -0.00003 2.04977 R12 4.21610 0.00030 -0.00224 0.00100 -0.00125 4.21485 R13 5.20225 0.00003 0.00229 0.00059 0.00287 5.20512 R14 5.30813 0.00013 0.00081 0.00124 0.00206 5.31019 R15 5.16368 -0.00009 -0.00112 -0.00065 -0.00177 5.16191 R16 5.27361 -0.00008 -0.00090 -0.00104 -0.00194 5.27167 A1 2.13068 0.00007 -0.00004 0.00010 0.00006 2.13074 A2 2.11158 -0.00008 -0.00006 -0.00015 -0.00021 2.11137 A3 2.04093 0.00002 0.00010 0.00004 0.00015 2.04108 A4 2.07642 0.00002 -0.00016 0.00009 -0.00007 2.07635 A5 2.09044 -0.00015 0.00029 -0.00041 -0.00012 2.09032 A6 2.11633 0.00013 -0.00013 0.00032 0.00019 2.11652 A7 2.07649 -0.00013 0.00027 -0.00018 0.00009 2.07658 A8 2.10305 0.00011 -0.00003 0.00021 0.00018 2.10323 A9 2.10365 0.00002 -0.00024 -0.00003 -0.00026 2.10338 A10 2.07708 0.00000 0.00004 -0.00001 0.00003 2.07711 A11 2.11701 -0.00002 -0.00029 -0.00003 -0.00032 2.11668 A12 2.08909 0.00002 0.00026 0.00004 0.00030 2.08939 A13 2.12967 0.00023 -0.00045 0.00029 -0.00016 2.12951 A14 2.11367 -0.00030 0.00097 -0.00059 0.00038 2.11405 A15 2.03985 0.00007 -0.00053 0.00030 -0.00022 2.03963 A16 2.07603 -0.00020 0.00034 -0.00029 0.00006 2.07609 A17 2.09211 0.00009 0.00354 0.00070 0.00425 2.09635 A18 2.11497 0.00010 -0.00388 -0.00042 -0.00430 2.11067 A19 2.60403 -0.00034 0.00005 0.00025 0.00025 2.60428 A20 2.44109 -0.00010 -0.00248 -0.00124 -0.00376 2.43732 A21 2.72201 0.00009 -0.00070 -0.00025 -0.00098 2.72103 A22 3.18865 0.00005 -0.00116 -0.00085 -0.00199 3.18666 A23 3.06185 0.00011 -0.00191 -0.00270 -0.00465 3.05720 A24 1.86827 0.00056 0.00969 0.00591 0.01557 1.88384 D1 0.00094 -0.00001 -0.00009 -0.00016 -0.00024 0.00069 D2 -3.13990 -0.00001 -0.00013 -0.00016 -0.00029 -3.14018 D3 3.14089 0.00001 0.00006 0.00017 0.00023 3.14112 D4 0.00006 0.00001 0.00002 0.00017 0.00019 0.00024 D5 -0.00140 0.00001 0.00001 0.00002 0.00003 -0.00137 D6 3.12763 0.00000 0.00016 -0.00037 -0.00020 3.12743 D7 -3.14141 -0.00002 -0.00013 -0.00029 -0.00043 3.14135 D8 -0.01238 -0.00003 0.00002 -0.00068 -0.00066 -0.01305 D9 0.00030 0.00000 0.00005 0.00009 0.00013 0.00044 D10 -3.14038 0.00000 0.00005 0.00007 0.00012 -3.14026 D11 3.14112 0.00000 0.00009 0.00009 0.00018 3.14130 D12 0.00044 0.00000 0.00009 0.00007 0.00016 0.00061 D13 -0.00103 0.00001 0.00007 0.00010 0.00017 -0.00086 D14 -3.14009 -0.00001 0.00005 -0.00018 -0.00014 -3.14023 D15 3.13965 0.00001 0.00007 0.00012 0.00019 3.13984 D16 0.00059 -0.00001 0.00004 -0.00017 -0.00012 0.00047 D17 0.00059 -0.00002 -0.00015 -0.00024 -0.00040 0.00019 D18 -3.13879 0.00000 -0.00036 -0.00006 -0.00042 -3.13921 D19 3.13969 0.00000 -0.00013 0.00004 -0.00009 3.13960 D20 0.00031 0.00002 -0.00033 0.00022 -0.00012 0.00019 D21 0.00062 0.00001 0.00011 0.00018 0.00029 0.00092 D22 -3.12824 0.00002 -0.00010 0.00057 0.00047 -3.12777 D23 3.14009 -0.00001 0.00031 0.00001 0.00032 3.14041 D24 0.01123 0.00000 0.00010 0.00040 0.00049 0.01172 D25 1.90694 -0.00001 -0.01929 -0.00732 -0.02661 1.88033 D26 -1.24750 -0.00002 -0.01909 -0.00772 -0.02682 -1.27432 D27 0.04184 -0.00007 0.00350 -0.00187 0.00162 0.04346 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.059744 0.001800 NO RMS Displacement 0.016448 0.001200 NO Predicted change in Energy=-4.197886D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 19:51:23 2008, MaxMem= 6291456 cpu: 2.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365550 0.432746 -0.114556 2 6 0 -0.004735 0.625856 1.224777 3 6 0 0.837778 0.139376 2.241819 4 6 0 2.026114 -0.525395 1.883444 5 6 0 2.333568 -0.683489 0.524529 6 7 0 1.515710 -0.212175 -0.462300 7 1 0 0.574880 0.273959 3.286837 8 1 0 -0.259659 0.793884 -0.924301 9 1 0 -0.929172 1.143224 1.458793 10 1 0 2.702006 -0.916371 2.636761 11 1 0 3.238614 -1.191862 0.209877 12 47 0 2.027017 -0.506645 -2.613241 13 47 0 1.529050 -1.574279 -5.103037 14 47 0 3.618257 0.164149 -4.830055 15 47 0 5.780291 1.804133 -5.476736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402931 0.000000 3 C 2.421067 1.407432 0.000000 4 C 2.769027 2.425607 1.408011 0.000000 5 C 2.351065 2.769908 2.421482 1.402202 0.000000 6 N 1.363715 2.420801 2.809882 2.420978 1.365599 7 H 3.411526 2.170685 1.085952 2.171304 3.411750 8 H 1.084893 2.170658 3.414244 3.853399 3.317615 9 H 2.157895 1.084904 2.177832 3.420283 3.854245 10 H 3.853426 3.420323 2.178515 1.084979 2.156735 11 H 3.316490 3.854015 3.415406 2.171442 1.084692 12 Ag 3.144257 4.487868 5.040162 4.496724 3.157665 13 Ag 5.501529 6.872723 7.573729 7.082242 5.754152 14 Ag 5.734822 7.071085 7.598887 6.934080 5.571400 15 Ag 7.742939 8.931133 9.315360 8.584451 7.354138 6 7 8 9 10 6 N 0.000000 7 H 3.895834 0.000000 8 H 2.092256 4.324403 0.000000 9 H 3.391925 2.521812 2.499885 0.000000 10 H 3.392252 2.522727 4.937367 4.337626 0.000000 11 H 2.092847 4.325714 4.179409 4.937901 2.500722 12 Ag 2.230402 6.126089 3.126145 5.295525 5.309049 13 Ag 4.836522 8.643866 5.125379 7.515670 7.855772 14 Ag 4.862058 8.669380 5.539830 7.822232 7.600026 15 Ag 6.884527 10.307180 7.630613 9.672397 9.094274 11 12 13 14 15 11 H 0.000000 12 Ag 3.147615 0.000000 13 Ag 5.594275 2.754433 0.000000 14 Ag 5.232955 2.810032 2.731563 0.000000 15 Ag 6.911850 5.256079 5.443010 2.789647 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3888057 0.1436587 0.1083255 Leave Link 202 at Sun Jun 8 19:51:25 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.2548366096 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 19:51:25 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2509 LenP2D= 11237. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 962 NPtTot= 163746 NUsed= 168106 NTot= 168122 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 19:51:33 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 19:51:33 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6071.74245717592 Leave Link 401 at Sun Jun 8 19:51:56 2008, MaxMem= 6291456 cpu: 23.4 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168105 words used for storage of precomputed grid. IEnd= 270058 IEndB= 270058 NGot= 6291456 MDV= 6063799 LenX= 6063799 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.228801324454 DIIS: error= 8.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.228801324454 IErMin= 1 ErrMin= 8.75D-04 ErrMax= 8.75D-04 EMaxC= 1.00D-01 BMatC= 2.21D-04 BMatP= 2.21D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=2.61D-03 OVMax= 4.38D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.30D-04 CP: 1.00D+00 E= -831.228966145560 Delta-E= -0.000164821106 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.228966145560 IErMin= 2 ErrMin= 1.34D-04 ErrMax= 1.34D-04 EMaxC= 1.00D-01 BMatC= 3.37D-06 BMatP= 2.21D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: -0.908D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.907D-01 0.109D+01 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.31D-05 MaxDP=3.87D-04 DE=-1.65D-04 OVMax= 6.08D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.01D-05 CP: 1.00D+00 1.09D+00 E= -831.228968397906 Delta-E= -0.000002252346 Rises=F Damp=F DIIS: error= 8.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.228968397906 IErMin= 3 ErrMin= 8.19D-05 ErrMax= 8.19D-05 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 3.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-01 0.476D+00 0.568D+00 Coeff: -0.444D-01 0.476D+00 0.568D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.38D-06 MaxDP=2.37D-04 DE=-2.25D-06 OVMax= 4.94D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.36D-06 CP: 1.00D+00 1.10D+00 7.35D-01 E= -831.228968721178 Delta-E= -0.000000323271 Rises=F Damp=F DIIS: error= 4.98D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.228968721178 IErMin= 4 ErrMin= 4.98D-05 ErrMax= 4.98D-05 EMaxC= 1.00D-01 BMatC= 4.55D-07 BMatP= 1.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.907D-01 0.373D+00 0.546D+00 Coeff: -0.104D-01 0.907D-01 0.373D+00 0.546D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=9.45D-05 DE=-3.23D-07 OVMax= 1.90D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.18D-06 CP: 1.00D+00 1.10D+00 7.56D-01 6.91D-01 E= -831.228968860239 Delta-E= -0.000000139062 Rises=F Damp=F DIIS: error= 4.57D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.228968860239 IErMin= 5 ErrMin= 4.57D-06 ErrMax= 4.57D-06 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 4.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-02 0.232D-02 0.117D+00 0.215D+00 0.667D+00 Coeff: -0.107D-02 0.232D-02 0.117D+00 0.215D+00 0.667D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.88D-07 MaxDP=2.10D-05 DE=-1.39D-07 OVMax= 4.27D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.29D-07 CP: 1.00D+00 1.10D+00 7.78D-01 6.93D-01 7.93D-01 E= -831.228968864871 Delta-E= -0.000000004632 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.228968864871 IErMin= 6 ErrMin= 2.60D-06 ErrMax= 2.60D-06 EMaxC= 1.00D-01 BMatC= 2.76D-09 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-03-0.950D-02 0.195D-01 0.502D-01 0.358D+00 0.581D+00 Coeff: 0.598D-03-0.950D-02 0.195D-01 0.502D-01 0.358D+00 0.581D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.48D-07 MaxDP=7.51D-06 DE=-4.63D-09 OVMax= 1.17D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.20D-07 CP: 1.00D+00 1.10D+00 7.82D-01 6.94D-01 8.12D-01 CP: 8.99D-01 E= -831.228968865713 Delta-E= -0.000000000842 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.228968865713 IErMin= 7 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 4.19D-10 BMatP= 2.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-03-0.559D-02-0.240D-02 0.411D-02 0.124D+00 0.337D+00 Coeff-Com: 0.542D+00 Coeff: 0.442D-03-0.559D-02-0.240D-02 0.411D-02 0.124D+00 0.337D+00 Coeff: 0.542D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=3.55D-06 DE=-8.42D-10 OVMax= 6.06D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.63D-08 CP: 1.00D+00 1.10D+00 7.81D-01 6.99D-01 8.34D-01 CP: 8.91D-01 7.27D-01 E= -831.228968865343 Delta-E= 0.000000000370 Rises=F Damp=F DIIS: error= 4.80D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -831.228968865713 IErMin= 8 ErrMin= 4.80D-07 ErrMax= 4.80D-07 EMaxC= 1.00D-01 BMatC= 9.75D-11 BMatP= 4.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-03-0.269D-02-0.409D-02-0.334D-02 0.414D-01 0.159D+00 Coeff-Com: 0.368D+00 0.441D+00 Coeff: 0.232D-03-0.269D-02-0.409D-02-0.334D-02 0.414D-01 0.159D+00 Coeff: 0.368D+00 0.441D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.23D-08 MaxDP=1.38D-06 DE= 3.70D-10 OVMax= 1.93D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.69D-08 CP: 1.00D+00 1.10D+00 7.81D-01 7.00D-01 8.39D-01 CP: 8.94D-01 7.64D-01 8.70D-01 E= -831.228968865456 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 7.93D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -831.228968865713 IErMin= 9 ErrMin= 7.93D-08 ErrMax= 7.93D-08 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 9.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.614D-04 0.859D-03 0.555D-04-0.150D-02-0.225D-01-0.522D-01 Coeff-Com: -0.635D-01 0.558D-01 0.108D+01 Coeff: -0.614D-04 0.859D-03 0.555D-04-0.150D-02-0.225D-01-0.522D-01 Coeff: -0.635D-01 0.558D-01 0.108D+01 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=1.63D-06 DE=-1.13D-10 OVMax= 1.65D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.10D-09 CP: 1.00D+00 1.10D+00 7.81D-01 7.00D-01 8.41D-01 CP: 9.13D-01 8.10D-01 1.03D+00 1.18D+00 E= -831.228968865166 Delta-E= 0.000000000290 Rises=F Damp=F DIIS: error= 1.40D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -831.228968865713 IErMin=10 ErrMin= 1.40D-08 ErrMax= 1.40D-08 EMaxC= 1.00D-01 BMatC= 1.67D-13 BMatP= 1.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-04 0.387D-03 0.159D-03-0.403D-03-0.903D-02-0.234D-01 Coeff-Com: -0.352D-01 0.459D-02 0.367D+00 0.696D+00 Coeff: -0.291D-04 0.387D-03 0.159D-03-0.403D-03-0.903D-02-0.234D-01 Coeff: -0.352D-01 0.459D-02 0.367D+00 0.696D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.69D-09 MaxDP=1.69D-07 DE= 2.90D-10 OVMax= 1.84D-07 SCF Done: E(UB+HF-LYP) = -831.228968865 A.U. after 10 cycles Convg = 0.3691D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627984262781D+02 PE=-3.535975249982D+03 EE= 1.380693018230D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 19:59:01 2008, MaxMem= 6291456 cpu: 423.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2509 LenP2D= 11237. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 19:59:12 2008, MaxMem= 6291456 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 19:59:13 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 20:00:31 2008, MaxMem= 6291456 cpu: 78.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.99941785D+00 2.01813967D-01-4.89445240D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000455445 0.000210842 0.000311256 2 6 0.000117912 -0.000045431 -0.000091082 3 6 0.000053575 -0.000013409 0.000122329 4 6 0.000054269 -0.000088166 0.000182160 5 6 -0.000826918 0.000339909 -0.000800187 6 7 0.001349694 -0.000237099 0.000606985 7 1 0.000037031 -0.000006174 -0.000002659 8 1 -0.000011646 0.000025152 0.000021842 9 1 -0.000021704 0.000027266 -0.000119275 10 1 0.000008576 0.000030692 -0.000019143 11 1 0.000106320 -0.000091855 0.000170594 12 47 -0.000715334 -0.000119551 -0.000374560 13 47 0.000266615 -0.000007868 0.000061143 14 47 0.000084763 0.000007069 -0.000096949 15 47 -0.000047708 -0.000031377 0.000027545 ------------------------------------------------------------------- Cartesian Forces: Max 0.001349694 RMS 0.000331698 Leave Link 716 at Sun Jun 8 20:00:31 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000805994 RMS 0.000174787 Search for a local minimum. Step number 14 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 Trust test= 1.53D+00 RLast= 4.21D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00087 0.00543 0.01496 0.01969 0.01990 Eigenvalues --- 0.02015 0.02024 0.02032 0.02101 0.02124 Eigenvalues --- 0.02217 0.02740 0.04962 0.07036 0.08127 Eigenvalues --- 0.08963 0.10863 0.15960 0.15997 0.16020 Eigenvalues --- 0.16094 0.16306 0.16787 0.22051 0.22097 Eigenvalues --- 0.24973 0.25927 0.30987 0.35298 0.35396 Eigenvalues --- 0.35402 0.35435 0.35442 0.41320 0.42090 Eigenvalues --- 0.45373 0.46228 0.50959 0.731651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.06320237D-06. Quartic linear search produced a step of 1.15587. Iteration 1 RMS(Cart)= 0.02994145 RMS(Int)= 0.00032583 Iteration 2 RMS(Cart)= 0.00038180 RMS(Int)= 0.00002563 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65116 -0.00017 0.00042 -0.00013 0.00029 2.65144 R2 2.57705 0.00048 -0.00075 0.00037 -0.00038 2.57667 R3 2.05015 0.00000 0.00004 0.00001 0.00004 2.05019 R4 2.65966 0.00003 -0.00036 0.00006 -0.00030 2.65936 R5 2.05017 0.00001 -0.00002 0.00001 -0.00001 2.05016 R6 2.66075 -0.00008 0.00046 -0.00003 0.00044 2.66119 R7 2.05215 -0.00001 0.00000 -0.00002 -0.00002 2.05214 R8 2.64978 0.00017 -0.00058 0.00012 -0.00046 2.64931 R9 2.05031 -0.00002 0.00001 -0.00003 -0.00002 2.05029 R10 2.58061 -0.00081 0.00106 -0.00056 0.00050 2.58111 R11 2.04977 0.00008 -0.00003 0.00010 0.00007 2.04984 R12 4.21485 0.00035 -0.00144 0.00136 -0.00009 4.21476 R13 5.20512 -0.00006 0.00332 0.00028 0.00358 5.20871 R14 5.31019 0.00008 0.00238 0.00091 0.00331 5.31351 R15 5.16191 -0.00005 -0.00205 -0.00053 -0.00258 5.15932 R16 5.27167 -0.00005 -0.00224 -0.00108 -0.00332 5.26835 A1 2.13074 0.00006 0.00007 0.00012 0.00019 2.13093 A2 2.11137 -0.00006 -0.00024 -0.00014 -0.00038 2.11098 A3 2.04108 0.00000 0.00017 0.00003 0.00020 2.04128 A4 2.07635 0.00003 -0.00008 0.00012 0.00004 2.07639 A5 2.09032 -0.00015 -0.00014 -0.00048 -0.00062 2.08969 A6 2.11652 0.00012 0.00022 0.00036 0.00058 2.11710 A7 2.07658 -0.00015 0.00010 -0.00024 -0.00013 2.07644 A8 2.10323 0.00010 0.00020 0.00022 0.00042 2.10365 A9 2.10338 0.00005 -0.00030 0.00002 -0.00029 2.10309 A10 2.07711 0.00000 0.00003 -0.00002 0.00001 2.07712 A11 2.11668 0.00000 -0.00037 0.00002 -0.00035 2.11633 A12 2.08939 -0.00001 0.00035 0.00000 0.00035 2.08974 A13 2.12951 0.00025 -0.00019 0.00038 0.00019 2.12970 A14 2.11405 -0.00034 0.00044 -0.00079 -0.00035 2.11370 A15 2.03963 0.00008 -0.00025 0.00041 0.00016 2.03978 A16 2.07609 -0.00020 0.00007 -0.00036 -0.00029 2.07579 A17 2.09635 -0.00015 0.00491 0.00027 0.00519 2.10154 A18 2.11067 0.00035 -0.00497 0.00009 -0.00490 2.10577 A19 2.60428 -0.00042 0.00028 0.00181 0.00201 2.60629 A20 2.43732 -0.00009 -0.00435 -0.00204 -0.00651 2.43081 A21 2.72103 0.00010 -0.00114 -0.00080 -0.00205 2.71898 A22 3.18666 0.00007 -0.00230 -0.00173 -0.00400 3.18266 A23 3.05720 0.00003 -0.00538 -0.00736 -0.01280 3.04440 A24 1.88384 0.00055 0.01800 0.00999 0.02796 1.91180 D1 0.00069 -0.00001 -0.00028 -0.00011 -0.00039 0.00030 D2 -3.14018 -0.00001 -0.00033 -0.00015 -0.00048 -3.14067 D3 3.14112 0.00000 0.00027 0.00017 0.00044 3.14156 D4 0.00024 0.00000 0.00022 0.00013 0.00035 0.00059 D5 -0.00137 0.00000 0.00004 0.00002 0.00005 -0.00131 D6 3.12743 0.00000 -0.00024 -0.00062 -0.00086 3.12656 D7 3.14135 -0.00001 -0.00049 -0.00025 -0.00074 3.14061 D8 -0.01305 -0.00001 -0.00077 -0.00089 -0.00166 -0.01470 D9 0.00044 0.00000 0.00015 0.00003 0.00018 0.00062 D10 -3.14026 0.00000 0.00014 0.00004 0.00018 -3.14008 D11 3.14130 0.00000 0.00021 0.00007 0.00028 3.14158 D12 0.00061 0.00000 0.00019 0.00008 0.00027 0.00088 D13 -0.00086 0.00001 0.00020 0.00013 0.00033 -0.00053 D14 -3.14023 -0.00001 -0.00016 -0.00019 -0.00035 -3.14058 D15 3.13984 0.00001 0.00022 0.00012 0.00034 3.14018 D16 0.00047 -0.00001 -0.00014 -0.00020 -0.00034 0.00013 D17 0.00019 -0.00001 -0.00046 -0.00023 -0.00069 -0.00050 D18 -3.13921 0.00001 -0.00049 -0.00007 -0.00056 -3.13977 D19 3.13960 0.00001 -0.00011 0.00009 -0.00002 3.13958 D20 0.00019 0.00002 -0.00013 0.00025 0.00011 0.00031 D21 0.00092 0.00000 0.00034 0.00016 0.00050 0.00141 D22 -3.12777 0.00001 0.00054 0.00080 0.00134 -3.12643 D23 3.14041 -0.00001 0.00036 0.00000 0.00037 3.14077 D24 0.01172 0.00000 0.00057 0.00064 0.00121 0.01293 D25 1.88033 0.00001 -0.03076 -0.01224 -0.04298 1.83735 D26 -1.27432 0.00000 -0.03100 -0.01289 -0.04388 -1.31820 D27 0.04346 -0.00009 0.00188 -0.00633 -0.00444 0.03902 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.104983 0.001800 NO RMS Displacement 0.029987 0.001200 NO Predicted change in Energy=-5.890681D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 20:00:34 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377181 0.447895 -0.116482 2 6 0 0.005495 0.644366 1.222135 3 6 0 0.836338 0.142211 2.240936 4 6 0 2.015146 -0.541082 1.885027 5 6 0 2.324773 -0.700828 0.527052 6 7 0 1.517830 -0.214526 -0.461859 7 1 0 0.572371 0.278631 3.285439 8 1 0 -0.239355 0.821346 -0.927322 9 1 0 -0.911227 1.176462 1.453433 10 1 0 2.681973 -0.944183 2.640016 11 1 0 3.222914 -1.222753 0.214681 12 47 0 2.040026 -0.519851 -2.608619 13 47 0 1.566857 -1.623544 -5.089610 14 47 0 3.615393 0.163282 -4.835205 15 47 0 5.729555 1.859687 -5.487010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403084 0.000000 3 C 2.421092 1.407273 0.000000 4 C 2.768942 2.425574 1.408243 0.000000 5 C 2.350918 2.769790 2.421477 1.401957 0.000000 6 N 1.363513 2.420886 2.810124 2.421123 1.365867 7 H 3.411717 2.170791 1.085944 2.171331 3.411590 8 H 1.084916 2.170584 3.414118 3.853348 3.317675 9 H 2.157646 1.084898 2.178031 3.420510 3.854101 10 H 3.853340 3.420147 2.178505 1.084969 2.156718 11 H 3.316464 3.853944 3.415345 2.171045 1.084730 12 Ag 3.148386 4.491034 5.040375 4.493765 3.153770 13 Ag 5.517082 6.886174 7.575517 7.072358 5.742189 14 Ag 5.730042 7.067827 7.602327 6.943950 5.582669 15 Ag 7.712564 8.902499 9.306689 8.596945 7.370056 6 7 8 9 10 6 N 0.000000 7 H 3.896067 0.000000 8 H 2.092220 4.324441 0.000000 9 H 3.391682 2.522580 2.499102 0.000000 10 H 3.392530 2.522352 4.937322 4.337764 0.000000 11 H 2.093213 4.325400 4.179691 4.937799 2.500494 12 Ag 2.230356 6.126296 3.133871 5.299777 5.304745 13 Ag 4.837749 8.645734 5.154079 7.536069 7.839142 14 Ag 4.865045 8.672840 5.528443 7.814332 7.614243 15 Ag 6.877000 10.298162 7.582664 9.629981 9.121294 11 12 13 14 15 11 H 0.000000 12 Ag 3.140751 0.000000 13 Ag 5.571235 2.756328 0.000000 14 Ag 5.251332 2.811786 2.730196 0.000000 15 Ag 6.949386 5.249759 5.442324 2.787889 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3878239 0.1438059 0.1084481 Leave Link 202 at Sun Jun 8 20:00:35 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.2681752483 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 20:00:36 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2509 LenP2D= 11233. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 962 NPtTot= 163746 NUsed= 168106 NTot= 168122 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 20:00:43 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 20:00:44 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6071.70498885384 Leave Link 401 at Sun Jun 8 20:01:07 2008, MaxMem= 6291456 cpu: 23.4 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168105 words used for storage of precomputed grid. IEnd= 270058 IEndB= 270058 NGot= 6291456 MDV= 6063799 LenX= 6063799 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.228415295491 DIIS: error= 1.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.228415295491 IErMin= 1 ErrMin= 1.67D-03 ErrMax= 1.67D-03 EMaxC= 1.00D-01 BMatC= 7.47D-04 BMatP= 7.47D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 GapD= 0.088 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.36D-04 MaxDP=4.78D-03 OVMax= 8.03D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.18D-04 CP: 1.00D+00 E= -831.228679806832 Delta-E= -0.000264511342 Rises=F Damp=T DIIS: error= 9.59D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.228679806832 IErMin= 2 ErrMin= 9.59D-04 ErrMax= 9.59D-04 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 7.47D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.59D-03 Coeff-Com: -0.118D+01 0.218D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.117D+01 0.217D+01 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.43D-04 MaxDP=3.04D-03 DE=-2.65D-04 OVMax= 1.12D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.37D-05 CP: 1.00D+00 2.18D+00 E= -831.228977161075 Delta-E= -0.000297354242 Rises=F Damp=F DIIS: error= 9.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.228977161075 IErMin= 3 ErrMin= 9.36D-05 ErrMax= 9.36D-05 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 2.24D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D+00 0.777D+00 0.649D+00 Coeff: -0.426D+00 0.777D+00 0.649D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=3.45D-04 DE=-2.97D-04 OVMax= 6.53D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 1.00D+00 2.20D+00 7.79D-01 E= -831.228977633470 Delta-E= -0.000000472396 Rises=F Damp=F DIIS: error= 7.72D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.228977633470 IErMin= 4 ErrMin= 7.72D-05 ErrMax= 7.72D-05 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 2.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.906D-01 0.162D+00 0.427D+00 0.501D+00 Coeff: -0.906D-01 0.162D+00 0.427D+00 0.501D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.91D-06 MaxDP=1.60D-04 DE=-4.72D-07 OVMax= 3.14D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.56D-06 CP: 1.00D+00 2.20D+00 8.05D-01 6.81D-01 E= -831.228978018117 Delta-E= -0.000000384647 Rises=F Damp=F DIIS: error= 8.72D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.228978018117 IErMin= 5 ErrMin= 8.72D-06 ErrMax= 8.72D-06 EMaxC= 1.00D-01 BMatC= 5.83D-08 BMatP= 1.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.707D-02 0.111D-01 0.160D+00 0.243D+00 0.593D+00 Coeff: -0.707D-02 0.111D-01 0.160D+00 0.243D+00 0.593D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=3.93D-05 DE=-3.85D-07 OVMax= 5.94D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 1.00D+00 2.20D+00 8.23D-01 6.82D-01 7.90D-01 E= -831.228978034463 Delta-E= -0.000000016346 Rises=F Damp=F DIIS: error= 5.45D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.228978034463 IErMin= 6 ErrMin= 5.45D-06 ErrMax= 5.45D-06 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 5.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-01-0.193D-01 0.293D-01 0.664D-01 0.365D+00 0.548D+00 Coeff: 0.102D-01-0.193D-01 0.293D-01 0.664D-01 0.365D+00 0.548D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.98D-07 MaxDP=2.09D-05 DE=-1.63D-08 OVMax= 2.81D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.15D-07 CP: 1.00D+00 2.20D+00 8.29D-01 6.83D-01 8.05D-01 CP: 8.08D-01 E= -831.228978038148 Delta-E= -0.000000003685 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.228978038148 IErMin= 7 ErrMin= 2.15D-06 ErrMax= 2.15D-06 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 1.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.688D-02-0.128D-01-0.198D-02 0.108D-01 0.145D+00 0.335D+00 Coeff-Com: 0.518D+00 Coeff: 0.688D-02-0.128D-01-0.198D-02 0.108D-01 0.145D+00 0.335D+00 Coeff: 0.518D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=6.13D-06 DE=-3.69D-09 OVMax= 1.08D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.64D-07 CP: 1.00D+00 2.20D+00 8.29D-01 6.87D-01 8.28D-01 CP: 8.29D-01 7.23D-01 E= -831.228978038664 Delta-E= -0.000000000516 Rises=F Damp=F DIIS: error= 7.30D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.228978038664 IErMin= 8 ErrMin= 7.30D-07 ErrMax= 7.30D-07 EMaxC= 1.00D-01 BMatC= 2.52D-10 BMatP= 2.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-02-0.522D-02-0.476D-02-0.160D-02 0.399D-01 0.132D+00 Coeff-Com: 0.312D+00 0.525D+00 Coeff: 0.284D-02-0.522D-02-0.476D-02-0.160D-02 0.399D-01 0.132D+00 Coeff: 0.312D+00 0.525D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.03D-08 MaxDP=3.03D-06 DE=-5.16D-10 OVMax= 3.74D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.36D-08 CP: 1.00D+00 2.20D+00 8.28D-01 6.91D-01 8.34D-01 CP: 8.29D-01 7.30D-01 9.13D-01 E= -831.228978038829 Delta-E= -0.000000000165 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.228978038829 IErMin= 9 ErrMin= 1.45D-07 ErrMax= 1.45D-07 EMaxC= 1.00D-01 BMatC= 6.21D-12 BMatP= 2.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D-03 0.159D-02-0.103D-03-0.213D-02-0.202D-01-0.436D-01 Coeff-Com: -0.530D-01 0.538D-01 0.106D+01 Coeff: -0.848D-03 0.159D-02-0.103D-03-0.213D-02-0.202D-01-0.436D-01 Coeff: -0.530D-01 0.538D-01 0.106D+01 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.23D-08 MaxDP=2.95D-06 DE=-1.65D-10 OVMax= 3.03D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 2.20D+00 8.28D-01 6.90D-01 8.37D-01 CP: 8.43D-01 7.71D-01 1.06D+00 1.17D+00 E= -831.228978039422 Delta-E= -0.000000000593 Rises=F Damp=F DIIS: error= 5.31D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.228978039422 IErMin=10 ErrMin= 5.31D-08 ErrMax= 5.31D-08 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 6.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-03 0.100D-02 0.179D-03-0.936D-03-0.115D-01-0.269D-01 Coeff-Com: -0.400D-01 0.230D-02 0.502D+00 0.574D+00 Coeff: -0.538D-03 0.100D-02 0.179D-03-0.936D-03-0.115D-01-0.269D-01 Coeff: -0.400D-01 0.230D-02 0.502D+00 0.574D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.67D-09 MaxDP=3.32D-07 DE=-5.93D-10 OVMax= 3.85D-07 SCF Done: E(UB+HF-LYP) = -831.228978039 A.U. after 10 cycles Convg = 0.7669D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627981201618D+02 PE=-3.536001560300D+03 EE= 1.380706286850D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 20:08:16 2008, MaxMem= 6291456 cpu: 426.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2509 LenP2D= 11233. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 20:08:27 2008, MaxMem= 6291456 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 20:08:27 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 20:09:45 2008, MaxMem= 6291456 cpu: 77.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.99012057D+00 2.07077695D-01-4.89111111D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000529323 0.000333082 0.000230508 2 6 0.000096498 -0.000036410 -0.000222909 3 6 0.000191335 -0.000121714 0.000129220 4 6 -0.000094694 0.000065208 0.000346055 5 6 -0.000823319 0.000307468 -0.000892944 6 7 0.001619390 -0.000416998 0.000758287 7 1 0.000009961 0.000011239 -0.000006276 8 1 0.000003550 -0.000028201 0.000005976 9 1 -0.000019749 0.000016310 -0.000063392 10 1 0.000025612 0.000007750 -0.000037850 11 1 0.000075536 -0.000081498 0.000147365 12 47 -0.000834630 -0.000047683 -0.000588835 13 47 0.000231592 -0.000012698 0.000172354 14 47 0.000048344 0.000002111 0.000009534 15 47 -0.000000104 0.000002032 0.000012907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619390 RMS 0.000389314 Leave Link 716 at Sun Jun 8 20:09:45 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000866500 RMS 0.000199667 Search for a local minimum. Step number 15 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 Trust test= 1.56D+00 RLast= 7.01D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00065 0.00551 0.01489 0.01827 0.01981 Eigenvalues --- 0.01996 0.02024 0.02029 0.02034 0.02106 Eigenvalues --- 0.02133 0.02758 0.05004 0.07036 0.08118 Eigenvalues --- 0.09070 0.10360 0.15910 0.15983 0.16017 Eigenvalues --- 0.16042 0.16177 0.16432 0.22010 0.22071 Eigenvalues --- 0.24815 0.25231 0.34095 0.35298 0.35346 Eigenvalues --- 0.35403 0.35424 0.35501 0.41339 0.42076 Eigenvalues --- 0.45367 0.47701 0.50927 0.645691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.16047206D-06. Quartic linear search produced a step of 1.08315. Iteration 1 RMS(Cart)= 0.04464725 RMS(Int)= 0.00073598 Iteration 2 RMS(Cart)= 0.00082864 RMS(Int)= 0.00006065 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00006065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65144 -0.00022 0.00031 -0.00020 0.00011 2.65156 R2 2.57667 0.00050 -0.00041 0.00046 0.00005 2.57671 R3 2.05019 -0.00001 0.00005 -0.00001 0.00004 2.05023 R4 2.65936 0.00009 -0.00032 0.00012 -0.00020 2.65916 R5 2.05016 0.00001 -0.00001 0.00002 0.00000 2.05016 R6 2.66119 -0.00018 0.00047 -0.00013 0.00035 2.66154 R7 2.05214 -0.00001 -0.00002 -0.00002 -0.00003 2.05210 R8 2.64931 0.00029 -0.00050 0.00024 -0.00026 2.64905 R9 2.05029 -0.00002 -0.00002 -0.00003 -0.00005 2.05025 R10 2.58111 -0.00087 0.00055 -0.00071 -0.00016 2.58096 R11 2.04984 0.00006 0.00008 0.00009 0.00017 2.05001 R12 4.21476 0.00031 -0.00009 0.00140 0.00130 4.21607 R13 5.20871 -0.00018 0.00388 -0.00035 0.00346 5.21217 R14 5.31351 -0.00002 0.00359 0.00015 0.00379 5.31730 R15 5.15932 0.00002 -0.00280 -0.00036 -0.00314 5.15618 R16 5.26835 0.00001 -0.00360 -0.00082 -0.00442 5.26392 A1 2.13093 0.00003 0.00020 0.00008 0.00028 2.13121 A2 2.11098 0.00000 -0.00042 -0.00006 -0.00047 2.11051 A3 2.04128 -0.00003 0.00021 -0.00002 0.00019 2.04147 A4 2.07639 0.00003 0.00005 0.00013 0.00018 2.07657 A5 2.08969 -0.00009 -0.00067 -0.00040 -0.00108 2.08861 A6 2.11710 0.00006 0.00063 0.00027 0.00090 2.11800 A7 2.07644 -0.00012 -0.00015 -0.00023 -0.00038 2.07607 A8 2.10365 0.00005 0.00046 0.00015 0.00061 2.10425 A9 2.10309 0.00007 -0.00031 0.00008 -0.00023 2.10287 A10 2.07712 0.00001 0.00001 -0.00003 -0.00002 2.07710 A11 2.11633 0.00003 -0.00038 0.00010 -0.00028 2.11605 A12 2.08974 -0.00004 0.00037 -0.00007 0.00030 2.09004 A13 2.12970 0.00020 0.00021 0.00038 0.00058 2.13027 A14 2.11370 -0.00028 -0.00037 -0.00080 -0.00117 2.11253 A15 2.03978 0.00008 0.00017 0.00042 0.00059 2.04038 A16 2.07579 -0.00014 -0.00032 -0.00033 -0.00064 2.07515 A17 2.10154 -0.00046 0.00562 -0.00022 0.00541 2.10695 A18 2.10577 0.00060 -0.00531 0.00054 -0.00479 2.10098 A19 2.60629 -0.00051 0.00218 0.00206 0.00415 2.61044 A20 2.43081 -0.00007 -0.00706 -0.00244 -0.00982 2.42099 A21 2.71898 0.00012 -0.00222 -0.00090 -0.00343 2.71555 A22 3.18266 0.00010 -0.00434 -0.00213 -0.00643 3.17623 A23 3.04440 -0.00003 -0.01386 -0.00931 -0.02328 3.02111 A24 1.91180 0.00055 0.03029 0.01281 0.04306 1.95487 D1 0.00030 0.00001 -0.00042 -0.00009 -0.00051 -0.00021 D2 -3.14067 0.00001 -0.00052 -0.00002 -0.00054 -3.14121 D3 3.14156 -0.00001 0.00047 -0.00005 0.00041 -3.14121 D4 0.00059 -0.00001 0.00037 0.00001 0.00038 0.00097 D5 -0.00131 0.00000 0.00006 0.00002 0.00007 -0.00124 D6 3.12656 0.00000 -0.00094 -0.00054 -0.00149 3.12507 D7 3.14061 0.00001 -0.00080 -0.00002 -0.00082 3.13979 D8 -0.01470 0.00002 -0.00180 -0.00058 -0.00238 -0.01708 D9 0.00062 0.00000 0.00020 0.00008 0.00028 0.00090 D10 -3.14008 0.00000 0.00019 0.00005 0.00024 -3.13984 D11 3.14158 -0.00001 0.00030 0.00001 0.00031 -3.14130 D12 0.00088 -0.00001 0.00029 -0.00002 0.00027 0.00115 D13 -0.00053 -0.00001 0.00036 -0.00001 0.00035 -0.00017 D14 -3.14058 0.00000 -0.00038 -0.00013 -0.00051 -3.14108 D15 3.14018 -0.00001 0.00037 0.00002 0.00039 3.14057 D16 0.00013 0.00000 -0.00037 -0.00010 -0.00047 -0.00034 D17 -0.00050 0.00001 -0.00075 -0.00007 -0.00082 -0.00131 D18 -3.13977 0.00002 -0.00060 0.00011 -0.00049 -3.14026 D19 3.13958 0.00001 -0.00002 0.00005 0.00003 3.13960 D20 0.00031 0.00001 0.00012 0.00023 0.00035 0.00066 D21 0.00141 -0.00001 0.00054 0.00006 0.00060 0.00201 D22 -3.12643 0.00000 0.00145 0.00063 0.00208 -3.12435 D23 3.14077 -0.00001 0.00040 -0.00011 0.00029 3.14106 D24 0.01293 -0.00001 0.00131 0.00046 0.00176 0.01469 D25 1.83735 0.00003 -0.04655 -0.01064 -0.05716 1.78019 D26 -1.31820 0.00002 -0.04753 -0.01122 -0.05871 -1.37691 D27 0.03902 -0.00009 -0.00481 -0.01107 -0.01581 0.02321 Item Value Threshold Converged? Maximum Force 0.000867 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.149791 0.001800 NO RMS Displacement 0.044761 0.001200 NO Predicted change in Energy=-7.918799D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 20:09:48 2008, MaxMem= 6291456 cpu: 2.4 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396170 0.471018 -0.119046 2 6 0 0.021018 0.670937 1.218154 3 6 0 0.833035 0.144973 2.239973 4 6 0 1.997565 -0.564748 1.888068 5 6 0 2.311787 -0.725555 0.531418 6 7 0 1.522961 -0.216661 -0.460622 7 1 0 0.566223 0.283025 3.283519 8 1 0 -0.206338 0.862990 -0.931715 9 1 0 -0.884267 1.224133 1.444961 10 1 0 2.650026 -0.986360 2.645460 11 1 0 3.199764 -1.267221 0.223309 12 47 0 2.058990 -0.534057 -2.602934 13 47 0 1.625084 -1.695565 -5.066686 14 47 0 3.611926 0.161249 -4.843999 15 47 0 5.651324 1.938954 -5.507249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403143 0.000000 3 C 2.421182 1.407168 0.000000 4 C 2.768715 2.425374 1.408429 0.000000 5 C 2.350421 2.769371 2.421505 1.401818 0.000000 6 N 1.363537 2.421147 2.810691 2.421313 1.365783 7 H 3.411994 2.171049 1.085926 2.171346 3.411493 8 H 1.084938 2.170372 3.414007 3.853155 3.317407 9 H 2.157040 1.084900 2.178476 3.420731 3.853649 10 H 3.853090 3.419870 2.178483 1.084944 2.156756 11 H 3.316447 3.853647 3.415059 2.170293 1.084821 12 Ag 3.153545 4.495114 5.041606 4.491527 3.150356 13 Ag 5.539265 6.904533 7.576423 7.055926 5.722871 14 Ag 5.723830 7.064283 7.609544 6.960888 5.601062 15 Ag 7.668390 8.862238 9.298049 8.620278 7.397136 6 7 8 9 10 6 N 0.000000 7 H 3.896617 0.000000 8 H 2.092379 4.324513 0.000000 9 H 3.391442 2.523866 2.497720 0.000000 10 H 3.392706 2.522041 4.937113 4.338053 0.000000 11 H 2.093587 4.324775 4.180121 4.937468 2.499581 12 Ag 2.231046 6.127504 3.142678 5.304663 5.300899 13 Ag 4.838741 8.646498 5.195988 7.564591 7.812213 14 Ag 4.870379 8.680304 5.511582 7.803621 7.637686 15 Ag 6.867205 10.289701 7.510354 9.568603 9.166892 11 12 13 14 15 11 H 0.000000 12 Ag 3.134732 0.000000 13 Ag 5.535987 2.758161 0.000000 14 Ag 5.280911 2.813793 2.728532 0.000000 15 Ag 7.009208 5.239818 5.441914 2.785548 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3867988 0.1439531 0.1085984 Leave Link 202 at Sun Jun 8 20:09:49 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.2711161855 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 20:09:50 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2508 LenP2D= 11234. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 962 NPtTot= 163746 NUsed= 168106 NTot= 168122 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 20:09:58 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 20:09:58 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6071.64674646572 Leave Link 401 at Sun Jun 8 20:10:21 2008, MaxMem= 6291456 cpu: 23.4 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168105 words used for storage of precomputed grid. IEnd= 270058 IEndB= 270058 NGot= 6291456 MDV= 6063799 LenX= 6063799 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.227728988156 DIIS: error= 2.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.227728988156 IErMin= 1 ErrMin= 2.62D-03 ErrMax= 2.62D-03 EMaxC= 1.00D-01 BMatC= 1.68D-03 BMatP= 1.68D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 GapD= 0.089 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.53D-04 MaxDP=7.19D-03 OVMax= 1.20D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.76D-04 CP: 1.00D+00 E= -831.228321529132 Delta-E= -0.000592540976 Rises=F Damp=T DIIS: error= 1.50D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.228321529132 IErMin= 2 ErrMin= 1.50D-03 ErrMax= 1.50D-03 EMaxC= 1.00D-01 BMatC= 5.02D-04 BMatP= 1.68D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 Coeff-Com: -0.119D+01 0.219D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.117D+01 0.217D+01 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.15D-04 MaxDP=4.54D-03 DE=-5.93D-04 OVMax= 1.66D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.82D-05 CP: 1.00D+00 2.19D+00 E= -831.228988049900 Delta-E= -0.000666520769 Rises=F Damp=F DIIS: error= 9.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.228988049900 IErMin= 3 ErrMin= 9.16D-05 ErrMax= 9.16D-05 EMaxC= 1.00D-01 BMatC= 3.99D-06 BMatP= 5.02D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.388D+00 0.707D+00 0.681D+00 Coeff: -0.388D+00 0.707D+00 0.681D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=3.99D-04 DE=-6.67D-04 OVMax= 7.11D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.38D-05 CP: 1.00D+00 2.20D+00 8.09D-01 E= -831.228988766234 Delta-E= -0.000000716334 Rises=F Damp=F DIIS: error= 8.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.228988766234 IErMin= 4 ErrMin= 8.24D-05 ErrMax= 8.24D-05 EMaxC= 1.00D-01 BMatC= 2.76D-06 BMatP= 3.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.860D-01 0.153D+00 0.448D+00 0.484D+00 Coeff: -0.860D-01 0.153D+00 0.448D+00 0.484D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.65D-06 MaxDP=2.13D-04 DE=-7.16D-07 OVMax= 3.66D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.04D-06 CP: 1.00D+00 2.20D+00 8.31D-01 6.96D-01 E= -831.228989495286 Delta-E= -0.000000729051 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.228989495286 IErMin= 5 ErrMin= 1.80D-05 ErrMax= 1.80D-05 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 2.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.921D-02 0.149D-01 0.186D+00 0.266D+00 0.542D+00 Coeff: -0.921D-02 0.149D-01 0.186D+00 0.266D+00 0.542D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.30D-06 MaxDP=6.10D-05 DE=-7.29D-07 OVMax= 1.02D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 1.00D+00 2.20D+00 8.47D-01 6.94D-01 7.76D-01 E= -831.228989541845 Delta-E= -0.000000046560 Rises=F Damp=F DIIS: error= 7.98D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.228989541845 IErMin= 6 ErrMin= 7.98D-06 ErrMax= 7.98D-06 EMaxC= 1.00D-01 BMatC= 3.44D-08 BMatP= 1.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-01-0.201D-01 0.286D-01 0.684D-01 0.332D+00 0.580D+00 Coeff: 0.106D-01-0.201D-01 0.286D-01 0.684D-01 0.332D+00 0.580D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.45D-07 MaxDP=2.73D-05 DE=-4.66D-08 OVMax= 4.05D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.84D-07 CP: 1.00D+00 2.20D+00 8.53D-01 6.96D-01 7.96D-01 CP: 7.80D-01 E= -831.228989551041 Delta-E= -0.000000009196 Rises=F Damp=F DIIS: error= 2.84D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.228989551041 IErMin= 7 ErrMin= 2.84D-06 ErrMax= 2.84D-06 EMaxC= 1.00D-01 BMatC= 3.56D-09 BMatP= 3.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-02-0.125D-01-0.339D-02 0.114D-01 0.128D+00 0.327D+00 Coeff-Com: 0.543D+00 Coeff: 0.676D-02-0.125D-01-0.339D-02 0.114D-01 0.128D+00 0.327D+00 Coeff: 0.543D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.43D-07 MaxDP=8.88D-06 DE=-9.20D-09 OVMax= 1.64D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.42D-07 CP: 1.00D+00 2.20D+00 8.54D-01 7.01D-01 8.17D-01 CP: 8.10D-01 7.44D-01 E= -831.228989552184 Delta-E= -0.000000001142 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.228989552184 IErMin= 8 ErrMin= 1.27D-06 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 4.64D-10 BMatP= 3.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-02-0.496D-02-0.492D-02-0.715D-03 0.355D-01 0.123D+00 Coeff-Com: 0.318D+00 0.532D+00 Coeff: 0.270D-02-0.496D-02-0.492D-02-0.715D-03 0.355D-01 0.123D+00 Coeff: 0.318D+00 0.532D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=4.45D-06 DE=-1.14D-09 OVMax= 5.55D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 2.20D+00 8.53D-01 7.05D-01 8.23D-01 CP: 8.11D-01 7.51D-01 9.17D-01 E= -831.228989552613 Delta-E= -0.000000000429 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.228989552613 IErMin= 9 ErrMin= 2.14D-07 ErrMax= 2.14D-07 EMaxC= 1.00D-01 BMatC= 1.93D-11 BMatP= 4.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.687D-03 0.129D-02-0.423D-03-0.250D-02-0.164D-01-0.364D-01 Coeff-Com: -0.346D-01 0.119D+00 0.971D+00 Coeff: -0.687D-03 0.129D-02-0.423D-03-0.250D-02-0.164D-01-0.364D-01 Coeff: -0.346D-01 0.119D+00 0.971D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.08D-08 MaxDP=4.16D-06 DE=-4.29D-10 OVMax= 4.31D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.49D-08 CP: 1.00D+00 2.20D+00 8.53D-01 7.05D-01 8.26D-01 CP: 8.22D-01 7.90D-01 1.07D+00 1.11D+00 E= -831.228989553363 Delta-E= -0.000000000750 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.228989553363 IErMin=10 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 5.65D-12 BMatP= 1.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-03 0.109D-02 0.176D-03-0.128D-02-0.118D-01-0.294D-01 Coeff-Com: -0.439D-01 0.226D-01 0.515D+00 0.548D+00 Coeff: -0.587D-03 0.109D-02 0.176D-03-0.128D-02-0.118D-01-0.294D-01 Coeff: -0.439D-01 0.226D-01 0.515D+00 0.548D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=6.89D-07 DE=-7.50D-10 OVMax= 7.23D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 9.87D-09 CP: 1.00D+00 2.20D+00 8.53D-01 7.05D-01 8.26D-01 CP: 8.26D-01 7.96D-01 1.09D+00 1.15D+00 8.72D-01 E= -831.228989552616 Delta-E= 0.000000000747 Rises=F Damp=F DIIS: error= 3.39D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -831.228989553363 IErMin=11 ErrMin= 3.39D-08 ErrMax= 3.39D-08 EMaxC= 1.00D-01 BMatC= 2.87D-13 BMatP= 5.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-04 0.135D-03 0.111D-03-0.184D-04-0.106D-02-0.333D-02 Coeff-Com: -0.777D-02-0.104D-01 0.105D-01 0.162D+00 0.850D+00 Coeff: -0.734D-04 0.135D-03 0.111D-03-0.184D-04-0.106D-02-0.333D-02 Coeff: -0.777D-02-0.104D-01 0.105D-01 0.162D+00 0.850D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.67D-09 MaxDP=2.65D-07 DE= 7.47D-10 OVMax= 5.84D-07 SCF Done: E(UB+HF-LYP) = -831.228989553 A.U. after 11 cycles Convg = 0.5665D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627980119830D+02 PE=-3.536007264520D+03 EE= 1.380709146798D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 20:18:08 2008, MaxMem= 6291456 cpu: 464.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2508 LenP2D= 11234. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 20:18:19 2008, MaxMem= 6291456 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 20:18:19 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 20:19:38 2008, MaxMem= 6291456 cpu: 77.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.97630658D+00 2.14077255D-01-4.88960974D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000488944 0.000413570 0.000048833 2 6 0.000038334 -0.000010165 -0.000351351 3 6 0.000334556 -0.000242391 0.000105761 4 6 -0.000272961 0.000263362 0.000478128 5 6 -0.000573565 0.000109271 -0.000773036 6 7 0.001622224 -0.000452216 0.000766254 7 1 -0.000026508 0.000036294 -0.000009186 8 1 0.000021658 -0.000090838 -0.000016863 9 1 -0.000009609 -0.000001876 0.000035086 10 1 0.000045708 -0.000023660 -0.000054416 11 1 0.000014772 -0.000039931 0.000072306 12 47 -0.000938880 0.000008947 -0.000708361 13 47 0.000175059 -0.000024231 0.000273445 14 47 -0.000012381 0.000004184 0.000149001 15 47 0.000070537 0.000049680 -0.000015601 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622224 RMS 0.000394352 Leave Link 716 at Sun Jun 8 20:19:38 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000805968 RMS 0.000216533 Search for a local minimum. Step number 16 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 Trust test= 1.45D+00 RLast= 9.83D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00065 0.00495 0.01498 0.01694 0.01983 Eigenvalues --- 0.01994 0.02023 0.02029 0.02033 0.02106 Eigenvalues --- 0.02132 0.02770 0.05049 0.07038 0.08070 Eigenvalues --- 0.09198 0.09740 0.15277 0.15993 0.16005 Eigenvalues --- 0.16034 0.16236 0.16620 0.21899 0.22065 Eigenvalues --- 0.23912 0.25076 0.35108 0.35299 0.35393 Eigenvalues --- 0.35407 0.35424 0.37366 0.41410 0.42070 Eigenvalues --- 0.45308 0.49168 0.51856 0.554421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03960617D-05. Quartic linear search produced a step of 0.61032. Iteration 1 RMS(Cart)= 0.02890294 RMS(Int)= 0.00033763 Iteration 2 RMS(Cart)= 0.00036067 RMS(Int)= 0.00004903 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65156 -0.00022 0.00007 -0.00026 -0.00020 2.65136 R2 2.57671 0.00040 0.00003 0.00056 0.00058 2.57729 R3 2.05023 -0.00003 0.00002 -0.00001 0.00001 2.05025 R4 2.65916 0.00015 -0.00012 0.00019 0.00007 2.65923 R5 2.05016 0.00002 0.00000 0.00002 0.00002 2.05019 R6 2.66154 -0.00028 0.00021 -0.00020 0.00001 2.66156 R7 2.05210 0.00000 -0.00002 -0.00002 -0.00004 2.05207 R8 2.64905 0.00039 -0.00016 0.00033 0.00017 2.64922 R9 2.05025 0.00000 -0.00003 -0.00003 -0.00006 2.05019 R10 2.58096 -0.00071 -0.00010 -0.00088 -0.00097 2.57999 R11 2.05001 0.00001 0.00010 0.00010 0.00020 2.05022 R12 4.21607 0.00016 0.00080 0.00160 0.00239 4.21846 R13 5.21217 -0.00029 0.00211 -0.00089 0.00117 5.21334 R14 5.31730 -0.00014 0.00232 -0.00004 0.00232 5.31962 R15 5.15618 0.00011 -0.00192 -0.00020 -0.00211 5.15407 R16 5.26392 0.00010 -0.00270 -0.00021 -0.00291 5.26101 A1 2.13121 -0.00002 0.00017 0.00005 0.00022 2.13143 A2 2.11051 0.00008 -0.00029 0.00000 -0.00028 2.11023 A3 2.04147 -0.00006 0.00012 -0.00005 0.00007 2.04153 A4 2.07657 0.00002 0.00011 0.00015 0.00026 2.07683 A5 2.08861 0.00002 -0.00066 -0.00037 -0.00103 2.08758 A6 2.11800 -0.00003 0.00055 0.00022 0.00077 2.11877 A7 2.07607 -0.00006 -0.00023 -0.00024 -0.00047 2.07559 A8 2.10425 -0.00003 0.00037 0.00011 0.00047 2.10473 A9 2.10287 0.00008 -0.00014 0.00014 0.00000 2.10286 A10 2.07710 0.00001 -0.00001 -0.00004 -0.00005 2.07705 A11 2.11605 0.00007 -0.00017 0.00017 0.00000 2.11605 A12 2.09004 -0.00007 0.00018 -0.00013 0.00005 2.09009 A13 2.13027 0.00007 0.00035 0.00040 0.00074 2.13102 A14 2.11253 -0.00012 -0.00071 -0.00087 -0.00158 2.11095 A15 2.04038 0.00005 0.00036 0.00047 0.00083 2.04121 A16 2.07515 -0.00001 -0.00039 -0.00032 -0.00070 2.07445 A17 2.10695 -0.00079 0.00330 -0.00057 0.00274 2.10969 A18 2.10098 0.00081 -0.00292 0.00088 -0.00205 2.09893 A19 2.61044 -0.00057 0.00253 -0.00135 0.00112 2.61156 A20 2.42099 -0.00003 -0.00599 -0.00115 -0.00742 2.41357 A21 2.71555 0.00013 -0.00209 0.00039 -0.00195 2.71359 A22 3.17623 0.00013 -0.00392 -0.00092 -0.00479 3.17144 A23 3.02111 -0.00006 -0.01421 -0.00254 -0.01683 3.00428 A24 1.95487 0.00056 0.02628 0.00910 0.03535 1.99022 D1 -0.00021 0.00002 -0.00031 0.00001 -0.00030 -0.00050 D2 -3.14121 0.00003 -0.00033 0.00006 -0.00026 -3.14147 D3 -3.14121 -0.00002 0.00025 -0.00011 0.00014 -3.14107 D4 0.00097 -0.00002 0.00023 -0.00006 0.00018 0.00115 D5 -0.00124 -0.00001 0.00004 0.00005 0.00009 -0.00115 D6 3.12507 0.00000 -0.00091 -0.00020 -0.00111 3.12396 D7 3.13979 0.00004 -0.00050 0.00017 -0.00033 3.13946 D8 -0.01708 0.00004 -0.00145 -0.00008 -0.00154 -0.01862 D9 0.00090 -0.00001 0.00017 -0.00002 0.00015 0.00105 D10 -3.13984 -0.00001 0.00015 0.00000 0.00015 -3.13969 D11 -3.14130 -0.00001 0.00019 -0.00008 0.00011 -3.14118 D12 0.00115 -0.00001 0.00017 -0.00005 0.00011 0.00126 D13 -0.00017 -0.00002 0.00021 -0.00003 0.00019 0.00001 D14 -3.14108 0.00001 -0.00031 -0.00010 -0.00041 -3.14149 D15 3.14057 -0.00002 0.00024 -0.00005 0.00018 3.14075 D16 -0.00034 0.00001 -0.00029 -0.00012 -0.00041 -0.00075 D17 -0.00131 0.00004 -0.00050 0.00009 -0.00040 -0.00172 D18 -3.14026 0.00003 -0.00030 0.00026 -0.00004 -3.14030 D19 3.13960 0.00001 0.00002 0.00016 0.00018 3.13978 D20 0.00066 0.00000 0.00022 0.00033 0.00054 0.00120 D21 0.00201 -0.00002 0.00037 -0.00010 0.00026 0.00228 D22 -3.12435 -0.00001 0.00127 0.00016 0.00142 -3.12293 D23 3.14106 -0.00001 0.00018 -0.00026 -0.00009 3.14098 D24 0.01469 0.00000 0.00108 0.00000 0.00107 0.01577 D25 1.78019 0.00005 -0.03489 0.00592 -0.02894 1.75125 D26 -1.37691 0.00005 -0.03583 0.00565 -0.03015 -1.40706 D27 0.02321 -0.00007 -0.00965 -0.01172 -0.02133 0.00188 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.098187 0.001800 NO RMS Displacement 0.029015 0.001200 NO Predicted change in Energy=-7.617919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 20:19:40 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407772 0.486387 -0.120018 2 6 0 0.031467 0.688047 1.216487 3 6 0 0.831792 0.146719 2.239555 4 6 0 1.986437 -0.579596 1.888912 5 6 0 2.302454 -0.740646 0.532615 6 7 0 1.525321 -0.217358 -0.460461 7 1 0 0.563892 0.285504 3.282706 8 1 0 -0.186146 0.890249 -0.933198 9 1 0 -0.866134 1.254559 1.441009 10 1 0 2.630215 -1.013207 2.646915 11 1 0 3.183492 -1.295137 0.227029 12 47 0 2.067018 -0.541465 -2.601661 13 47 0 1.666895 -1.743838 -5.052185 14 47 0 3.611430 0.157810 -4.848912 15 47 0 5.599366 1.989084 -5.516182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403039 0.000000 3 C 2.421312 1.407204 0.000000 4 C 2.768448 2.425074 1.408435 0.000000 5 C 2.349758 2.768796 2.421551 1.401908 0.000000 6 N 1.363846 2.421469 2.811338 2.421446 1.365272 7 H 3.412221 2.171353 1.085907 2.171334 3.411536 8 H 1.084944 2.170112 3.414000 3.852903 3.316860 9 H 2.156323 1.084912 2.178976 3.420805 3.853048 10 H 3.852785 3.419632 2.178462 1.084913 2.156845 11 H 3.316458 3.853221 3.414631 2.169515 1.084929 12 Ag 3.157235 4.498158 5.043487 4.491459 3.149412 13 Ag 5.557479 6.919895 7.578990 7.045311 5.709670 14 Ag 5.721349 7.063028 7.613993 6.970126 5.610836 15 Ag 7.637364 8.833065 9.288462 8.630573 7.410061 6 7 8 9 10 6 N 0.000000 7 H 3.897244 0.000000 8 H 2.092699 4.324594 0.000000 9 H 3.391340 2.525053 2.496390 0.000000 10 H 3.392632 2.522016 4.936825 4.338367 0.000000 11 H 2.093749 4.324105 4.180490 4.937021 2.498289 12 Ag 2.232313 6.129359 3.148066 5.307755 5.299744 13 Ag 4.840880 8.649003 5.228598 7.587371 7.793456 14 Ag 4.873511 8.684872 5.503714 7.798369 7.649934 15 Ag 6.857590 10.280010 7.462126 9.526002 9.190525 11 12 13 14 15 11 H 0.000000 12 Ag 3.133054 0.000000 13 Ag 5.511035 2.758780 0.000000 14 Ag 5.297110 2.815019 2.727418 0.000000 15 Ag 7.043225 5.232169 5.441905 2.784008 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3856067 0.1441751 0.1087076 Leave Link 202 at Sun Jun 8 20:19:42 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.2793840127 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 20:19:44 2008, MaxMem= 6291456 cpu: 1.6 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2508 LenP2D= 11235. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 962 NPtTot= 163746 NUsed= 168106 NTot= 168122 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 20:19:51 2008, MaxMem= 6291456 cpu: 7.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 20:19:52 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6071.58853600564 Leave Link 401 at Sun Jun 8 20:20:15 2008, MaxMem= 6291456 cpu: 23.4 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168105 words used for storage of precomputed grid. IEnd= 270058 IEndB= 270058 NGot= 6291456 MDV= 6063799 LenX= 6063799 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.228479461462 DIIS: error= 1.72D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.228479461462 IErMin= 1 ErrMin= 1.72D-03 ErrMax= 1.72D-03 EMaxC= 1.00D-01 BMatC= 6.89D-04 BMatP= 6.89D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 GapD= 0.089 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.31D-04 MaxDP=4.76D-03 OVMax= 7.70D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.15D-04 CP: 1.00D+00 E= -831.228724755081 Delta-E= -0.000245293618 Rises=F Damp=T DIIS: error= 9.88D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.228724755081 IErMin= 2 ErrMin= 9.88D-04 ErrMax= 9.88D-04 EMaxC= 1.00D-01 BMatC= 2.06D-04 BMatP= 6.89D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.88D-03 Coeff-Com: -0.119D+01 0.219D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.117D+01 0.217D+01 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.40D-04 MaxDP=2.99D-03 DE=-2.45D-04 OVMax= 1.07D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.07D-05 CP: 1.00D+00 2.19D+00 E= -831.229000822520 Delta-E= -0.000276067440 Rises=F Damp=F DIIS: error= 5.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229000822520 IErMin= 3 ErrMin= 5.75D-05 ErrMax= 5.75D-05 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 2.06D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D+00 0.656D+00 0.704D+00 Coeff: -0.360D+00 0.656D+00 0.704D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=2.50D-04 DE=-2.76D-04 OVMax= 4.48D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.61D-06 CP: 1.00D+00 2.20D+00 8.19D-01 E= -831.229001060313 Delta-E= -0.000000237793 Rises=F Damp=F DIIS: error= 5.71D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229001060313 IErMin= 4 ErrMin= 5.71D-05 ErrMax= 5.71D-05 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D-01 0.139D+00 0.456D+00 0.482D+00 Coeff: -0.781D-01 0.139D+00 0.456D+00 0.482D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.14D-06 MaxDP=1.24D-04 DE=-2.38D-07 OVMax= 2.49D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.10D-06 CP: 1.00D+00 2.20D+00 8.42D-01 6.94D-01 E= -831.229001337175 Delta-E= -0.000000276862 Rises=F Damp=F DIIS: error= 8.73D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229001337175 IErMin= 5 ErrMin= 8.73D-06 ErrMax= 8.73D-06 EMaxC= 1.00D-01 BMatC= 5.64D-08 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-02 0.880D-02 0.176D+00 0.251D+00 0.570D+00 Coeff: -0.579D-02 0.880D-02 0.176D+00 0.251D+00 0.570D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=3.38D-05 DE=-2.77D-07 OVMax= 6.09D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.13D-06 CP: 1.00D+00 2.20D+00 8.57D-01 6.94D-01 7.97D-01 E= -831.229001351804 Delta-E= -0.000000014629 Rises=F Damp=F DIIS: error= 5.04D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229001351804 IErMin= 6 ErrMin= 5.04D-06 ErrMax= 5.04D-06 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 5.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-01-0.205D-01 0.236D-01 0.654D-01 0.362D+00 0.559D+00 Coeff: 0.109D-01-0.205D-01 0.236D-01 0.654D-01 0.362D+00 0.559D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.85D-07 MaxDP=1.82D-05 DE=-1.46D-08 OVMax= 2.50D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.89D-07 CP: 1.00D+00 2.20D+00 8.63D-01 6.97D-01 8.18D-01 CP: 7.74D-01 E= -831.229001355410 Delta-E= -0.000000003606 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.229001355410 IErMin= 7 ErrMin= 1.56D-06 ErrMax= 1.56D-06 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 1.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.674D-02-0.125D-01-0.446D-02 0.123D-01 0.145D+00 0.324D+00 Coeff-Com: 0.529D+00 Coeff: 0.674D-02-0.125D-01-0.446D-02 0.123D-01 0.145D+00 0.324D+00 Coeff: 0.529D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=5.70D-06 DE=-3.61D-09 OVMax= 9.74D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 2.20D+00 8.63D-01 7.03D-01 8.42D-01 CP: 7.96D-01 7.41D-01 E= -831.229001355758 Delta-E= -0.000000000348 Rises=F Damp=F DIIS: error= 7.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.229001355758 IErMin= 8 ErrMin= 7.34D-07 ErrMax= 7.34D-07 EMaxC= 1.00D-01 BMatC= 1.82D-10 BMatP= 1.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-02-0.469D-02-0.524D-02-0.512D-03 0.389D-01 0.119D+00 Coeff-Com: 0.310D+00 0.540D+00 Coeff: 0.255D-02-0.469D-02-0.524D-02-0.512D-03 0.389D-01 0.119D+00 Coeff: 0.310D+00 0.540D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.48D-08 MaxDP=3.04D-06 DE=-3.48D-10 OVMax= 3.28D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.07D-08 CP: 1.00D+00 2.20D+00 8.63D-01 7.07D-01 8.47D-01 CP: 7.99D-01 7.46D-01 9.61D-01 E= -831.229001355931 Delta-E= -0.000000000173 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.229001355931 IErMin= 9 ErrMin= 1.40D-07 ErrMax= 1.40D-07 EMaxC= 1.00D-01 BMatC= 8.30D-12 BMatP= 1.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.836D-03 0.156D-02-0.273D-03-0.283D-02-0.217D-01-0.435D-01 Coeff-Com: -0.423D-01 0.125D+00 0.985D+00 Coeff: -0.836D-03 0.156D-02-0.273D-03-0.283D-02-0.217D-01-0.435D-01 Coeff: -0.423D-01 0.125D+00 0.985D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.20D-08 MaxDP=2.85D-06 DE=-1.73D-10 OVMax= 3.00D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.59D-08 CP: 1.00D+00 2.20D+00 8.63D-01 7.07D-01 8.51D-01 CP: 8.12D-01 7.95D-01 1.11D+00 1.08D+00 E= -831.229001356415 Delta-E= -0.000000000484 Rises=F Damp=F DIIS: error= 6.15D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.229001356415 IErMin=10 ErrMin= 6.15D-08 ErrMax= 6.15D-08 EMaxC= 1.00D-01 BMatC= 1.79D-12 BMatP= 8.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-03 0.108D-02 0.167D-03-0.144D-02-0.137D-01-0.293D-01 Coeff-Com: -0.388D-01 0.365D-01 0.503D+00 0.543D+00 Coeff: -0.581D-03 0.108D-02 0.167D-03-0.144D-02-0.137D-01-0.293D-01 Coeff: -0.388D-01 0.365D-01 0.503D+00 0.543D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.11D-09 MaxDP=3.52D-07 DE=-4.84D-10 OVMax= 3.65D-07 SCF Done: E(UB+HF-LYP) = -831.229001356 A.U. after 10 cycles Convg = 0.8111D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627982406484D+02 PE=-3.536023680335D+03 EE= 1.380717054317D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 20:27:24 2008, MaxMem= 6291456 cpu: 427.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2508 LenP2D= 11235. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 20:27:37 2008, MaxMem= 6291456 cpu: 12.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 20:27:37 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 20:28:56 2008, MaxMem= 6291456 cpu: 77.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.96873126D+00 2.17658869D-01-4.88894048D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324981 0.000376373 -0.000163105 2 6 -0.000033391 0.000026831 -0.000391529 3 6 0.000395008 -0.000300980 0.000051958 4 6 -0.000379865 0.000399724 0.000482070 5 6 -0.000155562 -0.000203810 -0.000424043 6 7 0.001275956 -0.000265947 0.000568385 7 1 -0.000053187 0.000056847 -0.000008883 8 1 0.000036978 -0.000124984 -0.000034444 9 1 0.000004899 -0.000019082 0.000130687 10 1 0.000055370 -0.000050257 -0.000056485 11 1 -0.000048111 0.000019986 -0.000027084 12 47 -0.000951829 0.000027126 -0.000631971 13 47 0.000103367 -0.000052814 0.000304451 14 47 -0.000055060 0.000013693 0.000242058 15 47 0.000130409 0.000097292 -0.000042066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275956 RMS 0.000334615 Leave Link 716 at Sun Jun 8 20:28:56 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000960719 RMS 0.000215009 Search for a local minimum. Step number 17 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 Trust test= 1.55D+00 RLast= 6.22D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00073 0.00371 0.01409 0.01661 0.01987 Eigenvalues --- 0.01996 0.02023 0.02030 0.02037 0.02107 Eigenvalues --- 0.02131 0.02790 0.05386 0.07039 0.07826 Eigenvalues --- 0.08782 0.09562 0.14322 0.15996 0.16005 Eigenvalues --- 0.16037 0.16265 0.16863 0.21111 0.22062 Eigenvalues --- 0.22584 0.25050 0.34458 0.35298 0.35400 Eigenvalues --- 0.35411 0.35426 0.37370 0.41518 0.42167 Eigenvalues --- 0.44528 0.45899 0.51319 0.602731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.32071870D-05. Quartic linear search produced a step of 1.81820. Iteration 1 RMS(Cart)= 0.05669119 RMS(Int)= 0.00135273 Iteration 2 RMS(Cart)= 0.00144821 RMS(Int)= 0.00014610 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00014609 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65136 -0.00017 -0.00036 -0.00016 -0.00053 2.65083 R2 2.57729 0.00019 0.00106 0.00020 0.00124 2.57854 R3 2.05025 -0.00004 0.00002 -0.00003 -0.00001 2.05024 R4 2.65923 0.00017 0.00012 0.00018 0.00031 2.65954 R5 2.05019 0.00002 0.00004 0.00001 0.00005 2.05023 R6 2.66156 -0.00030 0.00002 -0.00024 -0.00021 2.66135 R7 2.05207 0.00001 -0.00007 0.00001 -0.00006 2.05201 R8 2.64922 0.00038 0.00031 0.00026 0.00057 2.64979 R9 2.05019 0.00001 -0.00011 0.00001 -0.00009 2.05009 R10 2.57999 -0.00034 -0.00176 -0.00027 -0.00199 2.57800 R11 2.05022 -0.00004 0.00037 -0.00003 0.00034 2.05056 R12 4.21846 -0.00004 0.00435 -0.00016 0.00416 4.22262 R13 5.21334 -0.00034 0.00213 -0.00153 0.00044 5.21378 R14 5.31962 -0.00021 0.00421 -0.00159 0.00278 5.32239 R15 5.15407 0.00020 -0.00383 0.00100 -0.00284 5.15124 R16 5.26101 0.00018 -0.00529 0.00173 -0.00356 5.25745 A1 2.13143 -0.00007 0.00040 -0.00013 0.00025 2.13168 A2 2.11023 0.00014 -0.00052 0.00025 -0.00026 2.10997 A3 2.04153 -0.00007 0.00012 -0.00012 0.00000 2.04154 A4 2.07683 0.00000 0.00048 0.00000 0.00048 2.07731 A5 2.08758 0.00012 -0.00187 0.00029 -0.00159 2.08599 A6 2.11877 -0.00013 0.00139 -0.00028 0.00111 2.11988 A7 2.07559 0.00003 -0.00086 0.00007 -0.00077 2.07482 A8 2.10473 -0.00010 0.00086 -0.00024 0.00062 2.10535 A9 2.10286 0.00007 -0.00001 0.00016 0.00015 2.10302 A10 2.07705 0.00001 -0.00009 -0.00002 -0.00011 2.07694 A11 2.11605 0.00008 0.00000 0.00021 0.00020 2.11625 A12 2.09009 -0.00009 0.00010 -0.00019 -0.00009 2.09000 A13 2.13102 -0.00009 0.00135 -0.00010 0.00123 2.13224 A14 2.11095 0.00008 -0.00287 0.00009 -0.00277 2.10818 A15 2.04121 0.00001 0.00152 0.00001 0.00154 2.04275 A16 2.07445 0.00013 -0.00128 0.00019 -0.00107 2.07338 A17 2.10969 -0.00096 0.00498 -0.00089 0.00413 2.11382 A18 2.09893 0.00084 -0.00373 0.00070 -0.00309 2.09584 A19 2.61156 -0.00057 0.00203 -0.00234 -0.00068 2.61088 A20 2.41357 0.00001 -0.01349 -0.00174 -0.01599 2.39758 A21 2.71359 0.00012 -0.00355 0.00027 -0.00395 2.70964 A22 3.17144 0.00012 -0.00871 -0.00127 -0.00968 3.16176 A23 3.00428 -0.00003 -0.03060 -0.00348 -0.03436 2.96993 A24 1.99022 0.00054 0.06428 0.01298 0.07708 2.06730 D1 -0.00050 0.00003 -0.00054 0.00018 -0.00036 -0.00086 D2 -3.14147 0.00004 -0.00048 0.00025 -0.00022 3.14150 D3 -3.14107 -0.00003 0.00026 -0.00029 -0.00004 -3.14111 D4 0.00115 -0.00003 0.00032 -0.00022 0.00010 0.00125 D5 -0.00115 -0.00001 0.00017 0.00006 0.00023 -0.00091 D6 3.12396 -0.00001 -0.00203 -0.00012 -0.00217 3.12179 D7 3.13946 0.00005 -0.00060 0.00052 -0.00007 3.13939 D8 -0.01862 0.00005 -0.00279 0.00033 -0.00247 -0.02109 D9 0.00105 -0.00001 0.00027 -0.00012 0.00014 0.00119 D10 -3.13969 -0.00001 0.00027 -0.00011 0.00016 -3.13953 D11 -3.14118 -0.00002 0.00020 -0.00020 0.00000 -3.14119 D12 0.00126 -0.00001 0.00021 -0.00019 0.00002 0.00128 D13 0.00001 -0.00003 0.00034 -0.00016 0.00017 0.00019 D14 -3.14149 0.00002 -0.00074 0.00014 -0.00061 3.14109 D15 3.14075 -0.00003 0.00034 -0.00017 0.00016 3.14091 D16 -0.00075 0.00001 -0.00075 0.00012 -0.00063 -0.00138 D17 -0.00172 0.00005 -0.00074 0.00042 -0.00031 -0.00203 D18 -3.14030 0.00003 -0.00008 0.00026 0.00018 -3.14012 D19 3.13978 0.00001 0.00033 0.00012 0.00046 3.14025 D20 0.00120 -0.00002 0.00099 -0.00003 0.00095 0.00215 D21 0.00228 -0.00003 0.00048 -0.00037 0.00011 0.00239 D22 -3.12293 -0.00002 0.00258 -0.00017 0.00241 -3.12052 D23 3.14098 -0.00001 -0.00016 -0.00022 -0.00038 3.14060 D24 0.01577 0.00001 0.00195 -0.00002 0.00193 0.01770 D25 1.75125 0.00006 -0.05262 0.00471 -0.04785 1.70340 D26 -1.40706 0.00006 -0.05482 0.00451 -0.05027 -1.45733 D27 0.00188 -0.00004 -0.03878 -0.01431 -0.05302 -0.05113 Item Value Threshold Converged? Maximum Force 0.000961 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.199113 0.001800 NO RMS Displacement 0.057235 0.001200 NO Predicted change in Energy=-1.411528D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 20:28:58 2008, MaxMem= 6291456 cpu: 2.5 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430203 0.516458 -0.121953 2 6 0 0.053103 0.721581 1.213508 3 6 0 0.830989 0.150664 2.238021 4 6 0 1.965029 -0.607799 1.888640 5 6 0 2.283100 -0.769843 0.532630 6 7 0 1.528554 -0.218617 -0.461306 7 1 0 0.561886 0.291201 3.280595 8 1 0 -0.147145 0.942815 -0.935577 9 1 0 -0.828575 1.313723 1.435087 10 1 0 2.592029 -1.064703 2.646952 11 1 0 3.149336 -1.349443 0.230695 12 47 0 2.076710 -0.554945 -2.601275 13 47 0 1.754441 -1.838803 -5.022021 14 47 0 3.611610 0.149594 -4.855232 15 47 0 5.494000 2.085228 -5.526152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402760 0.000000 3 C 2.421552 1.407366 0.000000 4 C 2.768055 2.424565 1.408326 0.000000 5 C 2.348675 2.767820 2.421636 1.402209 0.000000 6 N 1.364504 2.421968 2.812353 2.421614 1.364220 7 H 3.412538 2.171850 1.085876 2.171302 3.411701 8 H 1.084940 2.169703 3.414085 3.852517 3.315859 9 H 2.155117 1.084936 2.179807 3.420845 3.852038 10 H 3.852324 3.419315 2.178441 1.084863 2.157020 11 H 3.316569 3.852495 3.413857 2.168272 1.085111 12 Ag 3.163215 4.503008 5.046632 4.491615 3.148037 13 Ag 5.595671 6.952118 7.584126 7.022603 5.681224 14 Ag 5.714882 7.058311 7.618799 6.983172 5.624888 15 Ag 7.570234 8.768461 9.261133 8.642058 7.427661 6 7 8 9 10 6 N 0.000000 7 H 3.898228 0.000000 8 H 2.093282 4.324746 0.000000 9 H 3.391228 2.526822 2.494387 0.000000 10 H 3.392360 2.522194 4.936367 4.338901 0.000000 11 H 2.093935 4.323020 4.181080 4.936273 2.495990 12 Ag 2.234516 6.132459 3.156480 5.312704 5.298046 13 Ag 4.845220 8.654048 5.296457 7.635748 7.753317 14 Ag 4.876607 8.689796 5.488273 7.787077 7.667909 15 Ag 6.832652 10.251979 7.362133 9.435519 9.227303 11 12 13 14 15 11 H 0.000000 12 Ag 3.130783 0.000000 13 Ag 5.456760 2.759015 0.000000 14 Ag 5.322355 2.816490 2.725916 0.000000 15 Ag 7.101809 5.215677 5.443939 2.782122 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3823840 0.1448847 0.1089644 Leave Link 202 at Sun Jun 8 20:29:00 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.4003271964 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 20:29:01 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2508 LenP2D= 11229. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 962 NPtTot= 163746 NUsed= 168106 NTot= 168122 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 20:29:08 2008, MaxMem= 6291456 cpu: 7.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 20:29:08 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6071.39731363205 Leave Link 401 at Sun Jun 8 20:29:32 2008, MaxMem= 6291456 cpu: 23.4 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168105 words used for storage of precomputed grid. IEnd= 270058 IEndB= 270058 NGot= 6291456 MDV= 6063799 LenX= 6063799 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.227009235571 DIIS: error= 3.48D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.227009235571 IErMin= 1 ErrMin= 3.48D-03 ErrMax= 3.48D-03 EMaxC= 1.00D-01 BMatC= 2.65D-03 BMatP= 2.65D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.48D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 GapD= 0.089 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.57D-04 MaxDP=9.45D-03 OVMax= 1.51D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.28D-04 CP: 1.00D+00 E= -831.227955083792 Delta-E= -0.000945848221 Rises=F Damp=T DIIS: error= 2.00D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.227955083792 IErMin= 2 ErrMin= 2.00D-03 ErrMax= 2.00D-03 EMaxC= 1.00D-01 BMatC= 7.92D-04 BMatP= 2.65D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.00D-02 Coeff-Com: -0.119D+01 0.219D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.116D+01 0.216D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.78D-04 MaxDP=5.90D-03 DE=-9.46D-04 OVMax= 2.08D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.93D-05 CP: 1.00D+00 2.19D+00 E= -831.229019606528 Delta-E= -0.001064522736 Rises=F Damp=F DIIS: error= 9.64D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229019606528 IErMin= 3 ErrMin= 9.64D-05 ErrMax= 9.64D-05 EMaxC= 1.00D-01 BMatC= 5.75D-06 BMatP= 7.92D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D+00 0.675D+00 0.696D+00 Coeff: -0.371D+00 0.675D+00 0.696D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=4.47D-04 DE=-1.06D-03 OVMax= 7.60D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.67D-05 CP: 1.00D+00 2.20D+00 8.35D-01 E= -831.229020351584 Delta-E= -0.000000745056 Rises=F Damp=F DIIS: error= 9.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229020351584 IErMin= 4 ErrMin= 9.37D-05 ErrMax= 9.37D-05 EMaxC= 1.00D-01 BMatC= 4.87D-06 BMatP= 5.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.831D-01 0.148D+00 0.472D+00 0.463D+00 Coeff: -0.831D-01 0.148D+00 0.472D+00 0.463D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=8.35D-06 MaxDP=3.16D-04 DE=-7.45D-07 OVMax= 4.28D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.40D-06 CP: 1.00D+00 2.20D+00 8.53D-01 6.86D-01 E= -831.229021597237 Delta-E= -0.000001245653 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229021597237 IErMin= 5 ErrMin= 2.34D-05 ErrMax= 2.34D-05 EMaxC= 1.00D-01 BMatC= 2.81D-07 BMatP= 4.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.724D-02 0.112D-01 0.191D+00 0.254D+00 0.551D+00 Coeff: -0.724D-02 0.112D-01 0.191D+00 0.254D+00 0.551D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=6.84D-05 DE=-1.25D-06 OVMax= 1.19D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.36D-06 CP: 1.00D+00 2.20D+00 8.68D-01 6.88D-01 7.84D-01 E= -831.229021670921 Delta-E= -0.000000073685 Rises=F Damp=F DIIS: error= 9.95D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229021670921 IErMin= 6 ErrMin= 9.95D-06 ErrMax= 9.95D-06 EMaxC= 1.00D-01 BMatC= 4.78D-08 BMatP= 2.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-01-0.208D-01 0.246D-01 0.615D-01 0.324D+00 0.599D+00 Coeff: 0.110D-01-0.208D-01 0.246D-01 0.615D-01 0.324D+00 0.599D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=3.12D-05 DE=-7.37D-08 OVMax= 5.09D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.74D-07 CP: 1.00D+00 2.20D+00 8.74D-01 6.92D-01 8.11D-01 CP: 7.80D-01 E= -831.229021684089 Delta-E= -0.000000013167 Rises=F Damp=F DIIS: error= 4.19D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.229021684089 IErMin= 7 ErrMin= 4.19D-06 ErrMax= 4.19D-06 EMaxC= 1.00D-01 BMatC= 5.54D-09 BMatP= 4.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.684D-02-0.127D-01-0.503D-02 0.104D-01 0.128D+00 0.341D+00 Coeff-Com: 0.532D+00 Coeff: 0.684D-02-0.127D-01-0.503D-02 0.104D-01 0.128D+00 0.341D+00 Coeff: 0.532D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.24D-07 MaxDP=1.16D-05 DE=-1.32D-08 OVMax= 2.14D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.03D-07 CP: 1.00D+00 2.20D+00 8.74D-01 6.97D-01 8.30D-01 CP: 8.16D-01 7.50D-01 E= -831.229021685895 Delta-E= -0.000000001807 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.229021685895 IErMin= 8 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 5.44D-10 BMatP= 5.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D-02-0.434D-02-0.510D-02-0.964D-03 0.304D-01 0.112D+00 Coeff-Com: 0.285D+00 0.581D+00 Coeff: 0.237D-02-0.434D-02-0.510D-02-0.964D-03 0.304D-01 0.112D+00 Coeff: 0.285D+00 0.581D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=6.34D-06 DE=-1.81D-09 OVMax= 6.77D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 1.00D+00 2.20D+00 8.74D-01 7.01D-01 8.36D-01 CP: 8.18D-01 7.59D-01 9.84D-01 E= -831.229021686631 Delta-E= -0.000000000736 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.229021686631 IErMin= 9 ErrMin= 2.98D-07 ErrMax= 2.98D-07 EMaxC= 1.00D-01 BMatC= 4.73D-11 BMatP= 5.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-03 0.110D-02-0.811D-03-0.264D-02-0.157D-01-0.332D-01 Coeff-Com: -0.122D-01 0.209D+00 0.855D+00 Coeff: -0.584D-03 0.110D-02-0.811D-03-0.264D-02-0.157D-01-0.332D-01 Coeff: -0.122D-01 0.209D+00 0.855D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=7.66D-08 MaxDP=5.04D-06 DE=-7.36D-10 OVMax= 5.26D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.46D-08 CP: 1.00D+00 2.20D+00 8.74D-01 7.01D-01 8.40D-01 CP: 8.29D-01 8.00D-01 1.13D+00 1.03D+00 E= -831.229021686768 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.229021686768 IErMin=10 ErrMin= 1.78D-07 ErrMax= 1.78D-07 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 4.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-03 0.112D-02 0.147D-03-0.136D-02-0.124D-01-0.315D-01 Coeff-Com: -0.391D-01 0.523D-01 0.466D+00 0.566D+00 Coeff: -0.600D-03 0.112D-02 0.147D-03-0.136D-02-0.124D-01-0.315D-01 Coeff: -0.391D-01 0.523D-01 0.466D+00 0.566D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=1.14D-06 DE=-1.36D-10 OVMax= 1.20D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 2.20D+00 8.74D-01 7.01D-01 8.40D-01 CP: 8.33D-01 8.09D-01 1.16D+00 1.08D+00 8.50D-01 E= -831.229021686373 Delta-E= 0.000000000394 Rises=F Damp=F DIIS: error= 5.25D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -831.229021686768 IErMin=11 ErrMin= 5.25D-08 ErrMax= 5.25D-08 EMaxC= 1.00D-01 BMatC= 4.47D-13 BMatP= 1.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-04 0.139D-03 0.121D-03-0.299D-04-0.110D-02-0.357D-02 Coeff-Com: -0.787D-02-0.114D-01 0.148D-01 0.132D+00 0.877D+00 Coeff: -0.755D-04 0.139D-03 0.121D-03-0.299D-04-0.110D-02-0.357D-02 Coeff: -0.787D-02-0.114D-01 0.148D-01 0.132D+00 0.877D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=7.56D-09 MaxDP=3.34D-07 DE= 3.94D-10 OVMax= 5.12D-07 SCF Done: E(UB+HF-LYP) = -831.229021686 A.U. after 11 cycles Convg = 0.7557D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627986742384D+02 PE=-3.536264218242D+03 EE= 1.380836195121D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 20:37:20 2008, MaxMem= 6291456 cpu: 466.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2508 LenP2D= 11229. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 20:37:33 2008, MaxMem= 6291456 cpu: 12.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 20:37:33 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 20:38:52 2008, MaxMem= 6291456 cpu: 77.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.95429657D+00 2.23830262D-01-4.88447292D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024344 0.000226640 -0.000532333 2 6 -0.000151681 0.000097024 -0.000384576 3 6 0.000426737 -0.000350490 -0.000053720 4 6 -0.000489015 0.000575290 0.000393760 5 6 0.000564134 -0.000766019 0.000312822 6 7 0.000531445 0.000152872 0.000117368 7 1 -0.000086113 0.000084974 -0.000005536 8 1 0.000055083 -0.000158649 -0.000059624 9 1 0.000029221 -0.000047253 0.000280119 10 1 0.000060801 -0.000088224 -0.000049327 11 1 -0.000144266 0.000133901 -0.000205152 12 47 -0.000880905 0.000031184 -0.000396217 13 47 -0.000057918 -0.000137611 0.000299468 14 47 -0.000078129 0.000079658 0.000358235 15 47 0.000196260 0.000166705 -0.000075286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880905 RMS 0.000311002 Leave Link 716 at Sun Jun 8 20:38:52 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001151954 RMS 0.000253462 Search for a local minimum. Step number 18 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 Trust test= 1.44D+00 RLast= 1.23D-01 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00069 0.00301 0.01402 0.01671 0.01989 Eigenvalues --- 0.01997 0.02023 0.02031 0.02039 0.02107 Eigenvalues --- 0.02131 0.02793 0.05730 0.07016 0.07480 Eigenvalues --- 0.08452 0.09927 0.13740 0.15998 0.16005 Eigenvalues --- 0.16041 0.16287 0.17456 0.20116 0.22063 Eigenvalues --- 0.22372 0.25046 0.33280 0.35298 0.35401 Eigenvalues --- 0.35413 0.35428 0.36348 0.41430 0.42189 Eigenvalues --- 0.44289 0.45610 0.51166 0.703661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.43895110D-05. Quartic linear search produced a step of 0.55020. Iteration 1 RMS(Cart)= 0.02756676 RMS(Int)= 0.00036428 Iteration 2 RMS(Cart)= 0.00036673 RMS(Int)= 0.00009603 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00009603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65083 -0.00004 -0.00029 -0.00021 -0.00050 2.65034 R2 2.57854 -0.00021 0.00068 0.00032 0.00100 2.57954 R3 2.05024 -0.00004 0.00000 -0.00003 -0.00003 2.05021 R4 2.65954 0.00018 0.00017 0.00023 0.00040 2.65994 R5 2.05023 0.00001 0.00002 0.00001 0.00003 2.05026 R6 2.66135 -0.00028 -0.00011 -0.00032 -0.00043 2.66092 R7 2.05201 0.00003 -0.00003 0.00001 -0.00002 2.05198 R8 2.64979 0.00028 0.00031 0.00033 0.00065 2.65044 R9 2.05009 0.00003 -0.00005 0.00001 -0.00004 2.05005 R10 2.57800 0.00036 -0.00109 -0.00044 -0.00150 2.57650 R11 2.05056 -0.00013 0.00019 -0.00003 0.00016 2.05072 R12 4.22262 -0.00037 0.00229 0.00017 0.00244 4.22507 R13 5.21378 -0.00035 0.00024 -0.00196 -0.00180 5.21199 R14 5.32239 -0.00031 0.00153 -0.00154 0.00010 5.32249 R15 5.15124 0.00038 -0.00156 0.00201 0.00042 5.15165 R16 5.25745 0.00028 -0.00196 0.00189 -0.00007 5.25738 A1 2.13168 -0.00015 0.00014 -0.00013 0.00000 2.13168 A2 2.10997 0.00022 -0.00014 0.00027 0.00013 2.11010 A3 2.04154 -0.00008 0.00000 -0.00014 -0.00014 2.04140 A4 2.07731 -0.00003 0.00026 0.00000 0.00027 2.07758 A5 2.08599 0.00030 -0.00087 0.00035 -0.00053 2.08547 A6 2.11988 -0.00027 0.00061 -0.00035 0.00026 2.12014 A7 2.07482 0.00018 -0.00043 0.00005 -0.00037 2.07445 A8 2.10535 -0.00022 0.00034 -0.00026 0.00008 2.10543 A9 2.10302 0.00004 0.00008 0.00020 0.00029 2.10330 A10 2.07694 0.00000 -0.00006 -0.00002 -0.00008 2.07686 A11 2.11625 0.00010 0.00011 0.00025 0.00036 2.11661 A12 2.09000 -0.00010 -0.00005 -0.00024 -0.00028 2.08972 A13 2.13224 -0.00035 0.00067 -0.00005 0.00061 2.13285 A14 2.10818 0.00043 -0.00152 0.00008 -0.00144 2.10675 A15 2.04275 -0.00008 0.00085 -0.00003 0.00083 2.04358 A16 2.07338 0.00034 -0.00059 0.00014 -0.00043 2.07294 A17 2.11382 -0.00115 0.00227 -0.00227 0.00003 2.11385 A18 2.09584 0.00082 -0.00170 0.00213 0.00038 2.09622 A19 2.61088 -0.00055 -0.00037 -0.00494 -0.00563 2.60525 A20 2.39758 0.00006 -0.00880 0.00014 -0.00913 2.38845 A21 2.70964 0.00009 -0.00217 0.00134 -0.00123 2.70841 A22 3.16176 0.00007 -0.00533 0.00000 -0.00515 3.15660 A23 2.96993 0.00004 -0.01890 0.00250 -0.01666 2.95327 A24 2.06730 0.00048 0.04241 0.00525 0.04751 2.11481 D1 -0.00086 0.00004 -0.00020 0.00016 -0.00003 -0.00089 D2 3.14150 0.00004 -0.00012 0.00022 0.00010 -3.14158 D3 -3.14111 -0.00003 -0.00002 -0.00018 -0.00021 -3.14132 D4 0.00125 -0.00003 0.00005 -0.00013 -0.00008 0.00117 D5 -0.00091 -0.00002 0.00013 -0.00002 0.00011 -0.00081 D6 3.12179 -0.00001 -0.00119 0.00013 -0.00107 3.12072 D7 3.13939 0.00006 -0.00004 0.00031 0.00028 3.13966 D8 -0.02109 0.00006 -0.00136 0.00047 -0.00090 -0.02199 D9 0.00119 -0.00001 0.00008 -0.00004 0.00004 0.00123 D10 -3.13953 -0.00001 0.00009 -0.00009 0.00000 -3.13953 D11 -3.14119 -0.00002 0.00000 -0.00009 -0.00010 -3.14128 D12 0.00128 -0.00001 0.00001 -0.00015 -0.00014 0.00114 D13 0.00019 -0.00004 0.00010 -0.00021 -0.00012 0.00007 D14 3.14109 0.00003 -0.00034 0.00011 -0.00023 3.14086 D15 3.14091 -0.00004 0.00009 -0.00016 -0.00008 3.14083 D16 -0.00138 0.00002 -0.00035 0.00016 -0.00019 -0.00157 D17 -0.00203 0.00007 -0.00017 0.00037 0.00020 -0.00183 D18 -3.14012 0.00002 0.00010 0.00022 0.00032 -3.13980 D19 3.14025 0.00000 0.00025 0.00005 0.00030 3.14055 D20 0.00215 -0.00004 0.00052 -0.00009 0.00043 0.00258 D21 0.00239 -0.00004 0.00006 -0.00025 -0.00019 0.00220 D22 -3.12052 -0.00002 0.00133 -0.00035 0.00098 -3.11954 D23 3.14060 0.00000 -0.00021 -0.00011 -0.00031 3.14029 D24 0.01770 0.00002 0.00106 -0.00021 0.00085 0.01855 D25 1.70340 0.00006 -0.02633 0.01450 -0.01179 1.69161 D26 -1.45733 0.00006 -0.02766 0.01464 -0.01299 -1.47032 D27 -0.05113 0.00002 -0.02917 -0.00935 -0.03846 -0.08959 Item Value Threshold Converged? Maximum Force 0.001152 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.097186 0.001800 NO RMS Displacement 0.027726 0.001200 NO Predicted change in Energy=-1.021090D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 20:39:02 2008, MaxMem= 6291456 cpu: 2.7 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439699 0.529804 -0.123275 2 6 0 0.064622 0.738016 1.212001 3 6 0 0.833313 0.154297 2.236530 4 6 0 1.956426 -0.619604 1.886625 5 6 0 2.273010 -0.783877 0.530181 6 7 0 1.528077 -0.220664 -0.463195 7 1 0 0.565297 0.297028 3.279072 8 1 0 -0.130844 0.965573 -0.936691 9 1 0 -0.808797 1.342381 1.433372 10 1 0 2.576611 -1.086770 2.644257 11 1 0 3.131256 -1.375875 0.229183 12 47 0 2.072191 -0.563109 -2.604575 13 47 0 1.799303 -1.885764 -5.009369 14 47 0 3.612533 0.143992 -4.854077 15 47 0 5.442571 2.131684 -5.517426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402497 0.000000 3 C 2.421697 1.407577 0.000000 4 C 2.767905 2.424288 1.408098 0.000000 5 C 2.348146 2.767311 2.421678 1.402552 0.000000 6 N 1.365032 2.422199 2.812793 2.421630 1.363426 7 H 3.412613 2.172079 1.085864 2.171258 3.411897 8 H 1.084924 2.169532 3.414250 3.852350 3.315238 9 H 2.154571 1.084953 2.180168 3.420714 3.851527 10 H 3.852134 3.419253 2.178434 1.084841 2.157137 11 H 3.316673 3.852105 3.413416 2.167784 1.085195 12 Ag 3.164860 4.504388 5.048345 4.493047 3.148930 13 Ag 5.617598 6.971283 7.589337 7.013030 5.667907 14 Ag 5.709309 7.052506 7.615830 6.983039 5.625433 15 Ag 7.529382 8.726387 9.234670 8.633815 7.424295 6 7 8 9 10 6 N 0.000000 7 H 3.898655 0.000000 8 H 2.093651 4.324838 0.000000 9 H 3.391321 2.527352 2.493754 0.000000 10 H 3.392024 2.522552 4.936154 4.339125 0.000000 11 H 2.093820 4.322566 4.181260 4.935890 2.494754 12 Ag 2.235808 6.134156 3.157858 5.313756 5.298953 13 Ag 4.849105 8.659423 5.333132 7.663683 7.734378 14 Ag 4.874195 8.686609 5.480308 7.779224 7.668959 15 Ag 6.811905 10.224096 7.307934 9.381695 9.229585 11 12 13 14 15 11 H 0.000000 12 Ag 3.132474 0.000000 13 Ag 5.429228 2.758065 0.000000 14 Ag 5.327396 2.816541 2.726138 0.000000 15 Ag 7.118191 5.206348 5.447147 2.782084 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3793034 0.1456098 0.1091556 Leave Link 202 at Sun Jun 8 20:39:04 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.5464936886 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 20:39:05 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2509 LenP2D= 11231. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 961 NPtTot= 163746 NUsed= 168102 NTot= 168118 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 20:39:12 2008, MaxMem= 6291456 cpu: 7.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 20:39:12 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6071.24685892276 Leave Link 401 at Sun Jun 8 20:39:36 2008, MaxMem= 6291456 cpu: 23.3 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168101 words used for storage of precomputed grid. IEnd= 270054 IEndB= 270054 NGot= 6291456 MDV= 6063803 LenX= 6063803 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.228584226907 DIIS: error= 1.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.228584226907 IErMin= 1 ErrMin= 1.62D-03 ErrMax= 1.62D-03 EMaxC= 1.00D-01 BMatC= 5.93D-04 BMatP= 5.93D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 GapD= 0.089 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.23D-04 MaxDP=4.52D-03 OVMax= 7.04D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.11D-04 CP: 1.00D+00 E= -831.228797220316 Delta-E= -0.000212993409 Rises=F Damp=T DIIS: error= 9.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.228797220316 IErMin= 2 ErrMin= 9.31D-04 ErrMax= 9.31D-04 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 5.93D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.31D-03 Coeff-Com: -0.119D+01 0.219D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.118D+01 0.218D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.36D-04 MaxDP=2.82D-03 DE=-2.13D-04 OVMax= 9.68D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.76D-05 CP: 1.00D+00 2.19D+00 E= -831.229037094428 Delta-E= -0.000239874111 Rises=F Damp=F DIIS: error= 3.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229037094428 IErMin= 3 ErrMin= 3.18D-05 ErrMax= 3.18D-05 EMaxC= 1.00D-01 BMatC= 5.41D-07 BMatP= 1.77D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D+00 0.437D+00 0.804D+00 Coeff: -0.241D+00 0.437D+00 0.804D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=8.45D-06 MaxDP=2.01D-04 DE=-2.40D-04 OVMax= 4.11D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.22D-06 CP: 1.00D+00 2.20D+00 8.48D-01 E= -831.229037171948 Delta-E= -0.000000077521 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229037171948 IErMin= 4 ErrMin= 3.11D-05 ErrMax= 3.11D-05 EMaxC= 1.00D-01 BMatC= 6.51D-07 BMatP= 5.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-01 0.124D+00 0.523D+00 0.423D+00 Coeff: -0.696D-01 0.124D+00 0.523D+00 0.423D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=1.22D-04 DE=-7.75D-08 OVMax= 1.65D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.51D-06 CP: 1.00D+00 2.20D+00 8.71D-01 7.23D-01 E= -831.229037346543 Delta-E= -0.000000174595 Rises=F Damp=F DIIS: error= 9.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229037346543 IErMin= 5 ErrMin= 9.30D-06 ErrMax= 9.30D-06 EMaxC= 1.00D-01 BMatC= 4.00D-08 BMatP= 5.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-02-0.703D-02 0.152D+00 0.225D+00 0.627D+00 Coeff: 0.301D-02-0.703D-02 0.152D+00 0.225D+00 0.627D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=2.87D-05 DE=-1.75D-07 OVMax= 7.99D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 1.00D+00 2.20D+00 8.90D-01 6.98D-01 8.10D-01 E= -831.229037357705 Delta-E= -0.000000011162 Rises=F Damp=F DIIS: error= 4.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229037357705 IErMin= 6 ErrMin= 4.02D-06 ErrMax= 4.02D-06 EMaxC= 1.00D-01 BMatC= 8.85D-09 BMatP= 4.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-01-0.215D-01 0.206D-01 0.790D-01 0.381D+00 0.530D+00 Coeff: 0.115D-01-0.215D-01 0.206D-01 0.790D-01 0.381D+00 0.530D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.81D-07 MaxDP=1.14D-05 DE=-1.12D-08 OVMax= 2.55D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.69D-07 CP: 1.00D+00 2.20D+00 8.92D-01 7.17D-01 8.46D-01 CP: 7.63D-01 E= -831.229037360220 Delta-E= -0.000000002515 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.229037360220 IErMin= 7 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 7.30D-10 BMatP= 8.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-02-0.109D-01-0.794D-02 0.173D-01 0.131D+00 0.278D+00 Coeff-Com: 0.587D+00 Coeff: 0.588D-02-0.109D-01-0.794D-02 0.173D-01 0.131D+00 0.278D+00 Coeff: 0.587D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=5.89D-06 DE=-2.51D-09 OVMax= 7.38D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 2.20D+00 8.92D-01 7.27D-01 8.61D-01 CP: 7.71D-01 7.93D-01 E= -831.229037360436 Delta-E= -0.000000000216 Rises=F Damp=F DIIS: error= 4.64D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.229037360436 IErMin= 8 ErrMin= 4.64D-07 ErrMax= 4.64D-07 EMaxC= 1.00D-01 BMatC= 6.34D-11 BMatP= 7.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-02-0.306D-02-0.517D-02 0.105D-02 0.259D-01 0.796D-01 Coeff-Com: 0.268D+00 0.632D+00 Coeff: 0.167D-02-0.306D-02-0.517D-02 0.105D-02 0.259D-01 0.796D-01 Coeff: 0.268D+00 0.632D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.10D-08 MaxDP=2.88D-06 DE=-2.16D-10 OVMax= 2.88D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.99D-08 CP: 1.00D+00 2.20D+00 8.92D-01 7.31D-01 8.65D-01 CP: 7.77D-01 8.47D-01 1.06D+00 E= -831.229037360849 Delta-E= -0.000000000414 Rises=F Damp=F DIIS: error= 2.76D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.229037360849 IErMin= 9 ErrMin= 2.76D-07 ErrMax= 2.76D-07 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 6.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.863D-03 0.162D-02-0.583D-03-0.501D-02-0.259D-01-0.408D-01 Coeff-Com: -0.308D-01 0.377D+00 0.725D+00 Coeff: -0.863D-03 0.162D-02-0.583D-03-0.501D-02-0.259D-01-0.408D-01 Coeff: -0.308D-01 0.377D+00 0.725D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.60D-08 MaxDP=2.22D-06 DE=-4.14D-10 OVMax= 2.31D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 1.00D+00 2.20D+00 8.92D-01 7.31D-01 8.69D-01 CP: 7.91D-01 8.88D-01 1.22D+00 8.38D-01 E= -831.229037361353 Delta-E= -0.000000000504 Rises=F Damp=F DIIS: error= 5.24D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.229037361353 IErMin=10 ErrMin= 5.24D-08 ErrMax= 5.24D-08 EMaxC= 1.00D-01 BMatC= 1.63D-12 BMatP= 1.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-03 0.104D-02 0.960D-04-0.253D-02-0.148D-01-0.269D-01 Coeff-Com: -0.361D-01 0.143D+00 0.362D+00 0.575D+00 Coeff: -0.556D-03 0.104D-02 0.960D-04-0.253D-02-0.148D-01-0.269D-01 Coeff: -0.361D-01 0.143D+00 0.362D+00 0.575D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.50D-09 MaxDP=3.59D-07 DE=-5.04D-10 OVMax= 6.86D-07 SCF Done: E(UB+HF-LYP) = -831.229037361 A.U. after 10 cycles Convg = 0.8502D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627990246005D+02 PE=-3.536555578108D+03 EE= 1.380981022457D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 20:46:43 2008, MaxMem= 6291456 cpu: 425.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2509 LenP2D= 11231. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 20:46:54 2008, MaxMem= 6291456 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 20:46:55 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 20:48:13 2008, MaxMem= 6291456 cpu: 77.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.94828300D+00 2.26957445D-01-4.87885537D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282702 0.000055354 -0.000715251 2 6 -0.000207355 0.000129437 -0.000287357 3 6 0.000352753 -0.000292975 -0.000124910 4 6 -0.000450852 0.000576181 0.000229526 5 6 0.000982473 -0.001089322 0.000831239 6 7 -0.000081731 0.000522263 -0.000254193 7 1 -0.000089235 0.000087789 -0.000000888 8 1 0.000053518 -0.000152597 -0.000061871 9 1 0.000041303 -0.000057777 0.000330897 10 1 0.000051392 -0.000096975 -0.000032365 11 1 -0.000183304 0.000191160 -0.000296826 12 47 -0.000731880 -0.000000898 -0.000137222 13 47 -0.000121272 -0.000156634 0.000237822 14 47 -0.000083597 0.000126421 0.000355429 15 47 0.000185085 0.000158573 -0.000074030 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089322 RMS 0.000363121 Leave Link 716 at Sun Jun 8 20:48:13 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001098377 RMS 0.000276980 Search for a local minimum. Step number 19 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 Trust test= 1.54D+00 RLast= 6.70D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00087 0.00251 0.01321 0.01681 0.01988 Eigenvalues --- 0.01997 0.02024 0.02031 0.02038 0.02106 Eigenvalues --- 0.02133 0.02785 0.05664 0.06629 0.07097 Eigenvalues --- 0.08233 0.10380 0.12739 0.15999 0.16005 Eigenvalues --- 0.16043 0.16281 0.17786 0.18728 0.22064 Eigenvalues --- 0.22265 0.25037 0.30483 0.35298 0.35401 Eigenvalues --- 0.35413 0.35429 0.35706 0.41365 0.42144 Eigenvalues --- 0.44743 0.45568 0.51049 0.759021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.76461621D-05. Quartic linear search produced a step of 1.03385. Iteration 1 RMS(Cart)= 0.01704928 RMS(Int)= 0.00019819 Iteration 2 RMS(Cart)= 0.00026382 RMS(Int)= 0.00008454 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65034 0.00007 -0.00051 -0.00015 -0.00066 2.64967 R2 2.57954 -0.00048 0.00103 0.00011 0.00114 2.58068 R3 2.05021 -0.00004 -0.00003 -0.00004 -0.00007 2.05014 R4 2.65994 0.00014 0.00041 0.00019 0.00061 2.66054 R5 2.05026 0.00000 0.00003 0.00000 0.00004 2.05030 R6 2.66092 -0.00019 -0.00045 -0.00029 -0.00073 2.66019 R7 2.05198 0.00003 -0.00002 0.00002 0.00000 2.05198 R8 2.65044 0.00014 0.00067 0.00027 0.00093 2.65137 R9 2.05005 0.00004 -0.00004 0.00003 -0.00002 2.05004 R10 2.57650 0.00084 -0.00155 -0.00008 -0.00161 2.57490 R11 2.05072 -0.00017 0.00016 -0.00010 0.00007 2.05079 R12 4.22507 -0.00054 0.00253 -0.00062 0.00188 4.22695 R13 5.21199 -0.00030 -0.00186 -0.00225 -0.00413 5.20786 R14 5.32249 -0.00031 0.00010 -0.00197 -0.00180 5.32070 R15 5.15165 0.00041 0.00043 0.00215 0.00252 5.15418 R16 5.25738 0.00027 -0.00008 0.00200 0.00193 5.25930 A1 2.13168 -0.00016 0.00000 -0.00019 -0.00020 2.13149 A2 2.11010 0.00023 0.00014 0.00034 0.00048 2.11058 A3 2.04140 -0.00007 -0.00014 -0.00015 -0.00028 2.04112 A4 2.07758 -0.00004 0.00028 -0.00010 0.00018 2.07776 A5 2.08547 0.00036 -0.00054 0.00068 0.00014 2.08561 A6 2.12014 -0.00031 0.00027 -0.00058 -0.00032 2.11982 A7 2.07445 0.00026 -0.00038 0.00022 -0.00015 2.07430 A8 2.10543 -0.00026 0.00008 -0.00042 -0.00034 2.10509 A9 2.10330 0.00001 0.00029 0.00020 0.00049 2.10379 A10 2.07686 0.00000 -0.00008 0.00001 -0.00008 2.07678 A11 2.11661 0.00008 0.00038 0.00023 0.00061 2.11722 A12 2.08972 -0.00009 -0.00029 -0.00024 -0.00053 2.08919 A13 2.13285 -0.00048 0.00063 -0.00033 0.00029 2.13314 A14 2.10675 0.00060 -0.00149 0.00063 -0.00085 2.10590 A15 2.04358 -0.00012 0.00086 -0.00030 0.00057 2.04415 A16 2.07294 0.00043 -0.00045 0.00039 -0.00004 2.07290 A17 2.11385 -0.00110 0.00003 -0.00346 -0.00339 2.11046 A18 2.09622 0.00067 0.00040 0.00308 0.00342 2.09964 A19 2.60525 -0.00048 -0.00582 -0.00919 -0.01539 2.58986 A20 2.38845 0.00007 -0.00944 0.00332 -0.00634 2.38211 A21 2.70841 0.00006 -0.00128 0.00328 0.00175 2.71016 A22 3.15660 0.00003 -0.00533 0.00217 -0.00325 3.15336 A23 2.95327 0.00012 -0.01722 0.01369 -0.00393 2.94934 A24 2.11481 0.00040 0.04912 -0.00680 0.04222 2.15703 D1 -0.00089 0.00004 -0.00003 0.00028 0.00025 -0.00064 D2 -3.14158 0.00004 0.00011 0.00032 0.00043 -3.14115 D3 -3.14132 -0.00003 -0.00022 -0.00026 -0.00048 3.14138 D4 0.00117 -0.00003 -0.00008 -0.00022 -0.00030 0.00087 D5 -0.00081 -0.00001 0.00011 0.00010 0.00021 -0.00060 D6 3.12072 -0.00001 -0.00111 0.00076 -0.00034 3.12037 D7 3.13966 0.00006 0.00029 0.00063 0.00091 3.14057 D8 -0.02199 0.00006 -0.00093 0.00128 0.00036 -0.02163 D9 0.00123 -0.00001 0.00004 -0.00023 -0.00019 0.00104 D10 -3.13953 -0.00001 0.00000 -0.00012 -0.00013 -3.13966 D11 -3.14128 -0.00002 -0.00010 -0.00028 -0.00038 3.14152 D12 0.00114 -0.00001 -0.00014 -0.00017 -0.00031 0.00083 D13 0.00007 -0.00003 -0.00012 -0.00017 -0.00030 -0.00023 D14 3.14086 0.00003 -0.00024 0.00037 0.00014 3.14099 D15 3.14083 -0.00004 -0.00008 -0.00028 -0.00037 3.14046 D16 -0.00157 0.00003 -0.00019 0.00026 0.00007 -0.00150 D17 -0.00183 0.00006 0.00021 0.00058 0.00078 -0.00105 D18 -3.13980 0.00001 0.00033 0.00024 0.00057 -3.13923 D19 3.14055 0.00000 0.00032 0.00004 0.00035 3.14090 D20 0.00258 -0.00005 0.00044 -0.00030 0.00014 0.00273 D21 0.00220 -0.00004 -0.00020 -0.00054 -0.00073 0.00147 D22 -3.11954 -0.00002 0.00101 -0.00111 -0.00010 -3.11964 D23 3.14029 0.00001 -0.00032 -0.00021 -0.00053 3.13976 D24 0.01855 0.00003 0.00088 -0.00078 0.00010 0.01865 D25 1.69161 0.00005 -0.01219 0.02697 0.01483 1.70643 D26 -1.47032 0.00005 -0.01343 0.02760 0.01423 -1.45609 D27 -0.08959 0.00007 -0.03976 0.00246 -0.03715 -0.12674 Item Value Threshold Converged? Maximum Force 0.001098 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.072244 0.001800 NO RMS Displacement 0.017051 0.001200 NO Predicted change in Energy=-1.463857D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 20:48:15 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439591 0.531976 -0.125213 2 6 0 0.071259 0.745987 1.210657 3 6 0 0.841034 0.161009 2.234096 4 6 0 1.958048 -0.619955 1.881930 5 6 0 2.267838 -0.790330 0.524159 6 7 0 1.522837 -0.225968 -0.467347 7 1 0 0.577737 0.308586 3.277164 8 1 0 -0.131859 0.967907 -0.937857 9 1 0 -0.798047 1.355560 1.434025 10 1 0 2.579105 -1.088658 2.637884 11 1 0 3.121406 -1.388606 0.222141 12 47 0 2.050498 -0.574219 -2.612944 13 47 0 1.818879 -1.908834 -5.012952 14 47 0 3.613429 0.138149 -4.843938 15 47 0 5.423515 2.154508 -5.479195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402147 0.000000 3 C 2.421799 1.407899 0.000000 4 C 2.767902 2.424124 1.407710 0.000000 5 C 2.347906 2.767039 2.421714 1.403046 0.000000 6 N 1.365635 2.422286 2.812899 2.421515 1.362576 7 H 3.412500 2.172163 1.085862 2.171204 3.412197 8 H 1.084888 2.169474 3.414512 3.852300 3.314730 9 H 2.154359 1.084973 2.180287 3.420430 3.851279 10 H 3.852101 3.419384 2.178441 1.084832 2.157248 11 H 3.316839 3.851888 3.413117 2.167746 1.085232 12 Ag 3.163463 4.503360 5.049472 4.496057 3.152041 13 Ag 5.634712 6.988244 7.600008 7.015694 5.666764 14 Ag 5.700413 7.040919 7.601661 6.967948 5.611520 15 Ag 7.492479 8.682436 9.190649 8.596119 7.393959 6 7 8 9 10 6 N 0.000000 7 H 3.898759 0.000000 8 H 2.093977 4.324886 0.000000 9 H 3.391600 2.527073 2.493974 0.000000 10 H 3.391518 2.523181 4.936062 4.339198 0.000000 11 H 2.093452 4.322485 4.181206 4.935709 2.493967 12 Ag 2.236804 6.135287 3.153847 5.311894 5.302383 13 Ag 4.856151 8.670836 5.356063 7.685576 7.732135 14 Ag 4.863918 8.671607 5.474774 7.768914 7.651963 15 Ag 6.782373 10.176582 7.272823 9.334815 9.192158 11 12 13 14 15 11 H 0.000000 12 Ag 3.138117 0.000000 13 Ag 5.419724 2.755881 0.000000 14 Ag 5.313965 2.815591 2.727474 0.000000 15 Ag 7.096379 5.199864 5.451745 2.783103 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3743838 0.1468141 0.1094250 Leave Link 202 at Sun Jun 8 20:48:17 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.8270473268 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 20:48:19 2008, MaxMem= 6291456 cpu: 1.5 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11236. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 961 NPtTot= 164350 NUsed= 168706 NTot= 168722 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 20:48:26 2008, MaxMem= 6291456 cpu: 7.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 20:48:27 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6071.01773266952 Leave Link 401 at Sun Jun 8 20:48:50 2008, MaxMem= 6291456 cpu: 23.4 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168705 words used for storage of precomputed grid. IEnd= 270658 IEndB= 270658 NGot= 6291456 MDV= 6063199 LenX= 6063199 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.228924022095 DIIS: error= 8.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.228924022095 IErMin= 1 ErrMin= 8.13D-04 ErrMax= 8.13D-04 EMaxC= 1.00D-01 BMatC= 1.75D-04 BMatP= 1.75D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=2.15D-03 OVMax= 3.15D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.33D-04 CP: 1.00D+00 E= -831.229055805262 Delta-E= -0.000131783167 Rises=F Damp=F DIIS: error= 8.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229055805262 IErMin= 2 ErrMin= 8.47D-05 ErrMax= 8.47D-05 EMaxC= 1.00D-01 BMatC= 2.63D-06 BMatP= 1.75D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.806D-01 0.108D+01 Coeff: -0.806D-01 0.108D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.16D-05 MaxDP=3.32D-04 DE=-1.32D-04 OVMax= 7.82D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.84D-05 CP: 1.00D+00 1.08D+00 E= -831.229057697271 Delta-E= -0.000001892009 Rises=F Damp=F DIIS: error= 3.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229057697271 IErMin= 3 ErrMin= 3.80D-05 ErrMax= 3.80D-05 EMaxC= 1.00D-01 BMatC= 7.52D-07 BMatP= 2.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-01 0.406D+00 0.630D+00 Coeff: -0.358D-01 0.406D+00 0.630D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.42D-06 MaxDP=2.65D-04 DE=-1.89D-06 OVMax= 6.97D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.47D-06 CP: 1.00D+00 1.09D+00 7.17D-01 E= -831.229057931610 Delta-E= -0.000000234340 Rises=F Damp=F DIIS: error= 2.72D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229057931610 IErMin= 4 ErrMin= 2.72D-05 ErrMax= 2.72D-05 EMaxC= 1.00D-01 BMatC= 3.71D-07 BMatP= 7.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.920D-01 0.408D+00 0.510D+00 Coeff: -0.102D-01 0.920D-01 0.408D+00 0.510D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=7.16D-05 DE=-2.34D-07 OVMax= 1.40D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.92D-06 CP: 1.00D+00 1.09D+00 7.56D-01 7.13D-01 E= -831.229058043319 Delta-E= -0.000000111708 Rises=F Damp=F DIIS: error= 4.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229058043319 IErMin= 5 ErrMin= 4.74D-06 ErrMax= 4.74D-06 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 3.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-02 0.279D-02 0.143D+00 0.227D+00 0.629D+00 Coeff: -0.132D-02 0.279D-02 0.143D+00 0.227D+00 0.629D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.63D-07 MaxDP=2.35D-05 DE=-1.12D-07 OVMax= 7.63D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.48D-07 CP: 1.00D+00 1.09D+00 7.82D-01 6.82D-01 8.39D-01 E= -831.229058048487 Delta-E= -0.000000005168 Rises=F Damp=F DIIS: error= 4.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229058048487 IErMin= 6 ErrMin= 4.08D-06 ErrMax= 4.08D-06 EMaxC= 1.00D-01 BMatC= 7.13D-09 BMatP= 1.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.524D-03-0.115D-01 0.416D-01 0.843D-01 0.424D+00 0.461D+00 Coeff: 0.524D-03-0.115D-01 0.416D-01 0.843D-01 0.424D+00 0.461D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.43D-07 MaxDP=1.23D-05 DE=-5.17D-09 OVMax= 1.72D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.59D-07 CP: 1.00D+00 1.09D+00 7.86D-01 6.92D-01 8.80D-01 CP: 7.47D-01 E= -831.229058050283 Delta-E= -0.000000001796 Rises=F Damp=F DIIS: error= 8.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.229058050283 IErMin= 7 ErrMin= 8.34D-07 ErrMax= 8.34D-07 EMaxC= 1.00D-01 BMatC= 3.97D-10 BMatP= 7.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.500D-03-0.675D-02-0.339D-02 0.972D-02 0.120D+00 0.223D+00 Coeff-Com: 0.657D+00 Coeff: 0.500D-03-0.675D-02-0.339D-02 0.972D-02 0.120D+00 0.223D+00 Coeff: 0.657D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=3.92D-06 DE=-1.80D-09 OVMax= 7.23D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 1.00D+00 1.09D+00 7.86D-01 7.01D-01 8.97D-01 CP: 7.67D-01 8.76D-01 E= -831.229058050319 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 5.74D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.229058050319 IErMin= 8 ErrMin= 5.74D-07 ErrMax= 5.74D-07 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 3.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-03-0.317D-02-0.577D-02-0.155D-02 0.362D-01 0.948D-01 Coeff-Com: 0.405D+00 0.474D+00 Coeff: 0.267D-03-0.317D-02-0.577D-02-0.155D-02 0.362D-01 0.948D-01 Coeff: 0.405D+00 0.474D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.00D-08 MaxDP=1.31D-06 DE=-3.57D-11 OVMax= 2.75D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.06D-08 CP: 1.00D+00 1.09D+00 7.85D-01 7.03D-01 9.00D-01 CP: 7.79D-01 9.34D-01 8.41D-01 E= -831.229058050395 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.229058050395 IErMin= 9 ErrMin= 1.49D-07 ErrMax= 1.49D-07 EMaxC= 1.00D-01 BMatC= 6.12D-12 BMatP= 1.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-04 0.550D-03-0.106D-02-0.374D-02-0.182D-01-0.184D-01 Coeff-Com: -0.131D-01 0.167D+00 0.887D+00 Coeff: -0.268D-04 0.550D-03-0.106D-02-0.374D-02-0.182D-01-0.184D-01 Coeff: -0.131D-01 0.167D+00 0.887D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=1.35D-06 DE=-7.59D-11 OVMax= 1.53D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 1.00D+00 1.09D+00 7.85D-01 7.03D-01 9.05D-01 CP: 7.91D-01 9.68D-01 9.73D-01 1.04D+00 E= -831.229058050891 Delta-E= -0.000000000497 Rises=F Damp=F DIIS: error= 4.14D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.229058050891 IErMin=10 ErrMin= 4.14D-08 ErrMax= 4.14D-08 EMaxC= 1.00D-01 BMatC= 1.40D-12 BMatP= 6.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-04 0.575D-03 0.618D-04-0.171D-02-0.119D-01-0.180D-01 Coeff-Com: -0.503D-01 0.388D-01 0.473D+00 0.569D+00 Coeff: -0.378D-04 0.575D-03 0.618D-04-0.171D-02-0.119D-01-0.180D-01 Coeff: -0.503D-01 0.388D-01 0.473D+00 0.569D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.67D-09 MaxDP=2.73D-07 DE=-4.97D-10 OVMax= 6.49D-07 SCF Done: E(UB+HF-LYP) = -831.229058051 A.U. after 10 cycles Convg = 0.8666D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627993918656D+02 PE=-3.537114995611D+03 EE= 1.381259498368D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 20:55:59 2008, MaxMem= 6291456 cpu: 427.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11236. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 20:56:11 2008, MaxMem= 6291456 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 20:56:11 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 20:57:29 2008, MaxMem= 6291456 cpu: 78.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.94751872D+00 2.29553002D-01-4.86740019D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000556615 -0.000189087 -0.000819593 2 6 -0.000230040 0.000140899 -0.000076719 3 6 0.000167037 -0.000140292 -0.000194367 4 6 -0.000294871 0.000432338 -0.000048440 5 6 0.001327265 -0.001279081 0.001348223 6 7 -0.000822248 0.000919723 -0.000689202 7 1 -0.000067122 0.000072202 0.000007527 8 1 0.000041015 -0.000106215 -0.000047803 9 1 0.000051867 -0.000054313 0.000321318 10 1 0.000027285 -0.000085537 -0.000000711 11 1 -0.000197702 0.000218140 -0.000351520 12 47 -0.000470707 -0.000054419 0.000213584 13 47 -0.000133429 -0.000132607 0.000129806 14 47 -0.000097508 0.000146051 0.000271004 15 47 0.000142543 0.000112200 -0.000063108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001348223 RMS 0.000459122 Leave Link 716 at Sun Jun 8 20:57:29 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001291841 RMS 0.000285719 Search for a local minimum. Step number 20 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 Trust test= 1.41D+00 RLast= 6.29D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00088 0.00266 0.01181 0.01693 0.01987 Eigenvalues --- 0.01997 0.02025 0.02031 0.02037 0.02106 Eigenvalues --- 0.02134 0.02775 0.04923 0.06667 0.07066 Eigenvalues --- 0.08196 0.10873 0.12045 0.15999 0.16005 Eigenvalues --- 0.16044 0.16291 0.17854 0.17981 0.22065 Eigenvalues --- 0.22221 0.25037 0.28477 0.35298 0.35401 Eigenvalues --- 0.35410 0.35430 0.35541 0.41338 0.42121 Eigenvalues --- 0.45168 0.45654 0.50972 0.752491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.39750288D-05. Quartic linear search produced a step of 0.87476. Iteration 1 RMS(Cart)= 0.01755742 RMS(Int)= 0.00019001 Iteration 2 RMS(Cart)= 0.00035909 RMS(Int)= 0.00008205 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64967 0.00020 -0.00058 0.00024 -0.00034 2.64934 R2 2.58068 -0.00073 0.00100 -0.00063 0.00037 2.58104 R3 2.05014 -0.00002 -0.00006 -0.00001 -0.00007 2.05007 R4 2.66054 0.00004 0.00053 -0.00013 0.00041 2.66095 R5 2.05030 0.00000 0.00003 -0.00002 0.00002 2.05032 R6 2.66019 -0.00002 -0.00064 0.00008 -0.00056 2.65962 R7 2.05198 0.00003 0.00000 0.00004 0.00003 2.05201 R8 2.65137 -0.00008 0.00082 -0.00023 0.00058 2.65195 R9 2.05004 0.00005 -0.00001 0.00005 0.00004 2.05007 R10 2.57490 0.00129 -0.00140 0.00107 -0.00033 2.57457 R11 2.05079 -0.00018 0.00006 -0.00019 -0.00013 2.05066 R12 4.22695 -0.00066 0.00165 -0.00261 -0.00097 4.22598 R13 5.20786 -0.00019 -0.00361 -0.00139 -0.00499 5.20288 R14 5.32070 -0.00025 -0.00157 -0.00128 -0.00282 5.31788 R15 5.15418 0.00034 0.00221 0.00146 0.00362 5.15780 R16 5.25930 0.00020 0.00169 0.00135 0.00304 5.26234 A1 2.13149 -0.00015 -0.00017 -0.00017 -0.00035 2.13114 A2 2.11058 0.00019 0.00042 0.00021 0.00063 2.11121 A3 2.04112 -0.00004 -0.00025 -0.00004 -0.00028 2.04083 A4 2.07776 -0.00006 0.00015 -0.00027 -0.00012 2.07764 A5 2.08561 0.00036 0.00012 0.00092 0.00104 2.08665 A6 2.11982 -0.00030 -0.00028 -0.00064 -0.00092 2.11890 A7 2.07430 0.00030 -0.00013 0.00046 0.00033 2.07464 A8 2.10509 -0.00025 -0.00030 -0.00041 -0.00071 2.10438 A9 2.10379 -0.00005 0.00043 -0.00005 0.00038 2.10416 A10 2.07678 0.00000 -0.00007 0.00006 -0.00001 2.07677 A11 2.11722 0.00004 0.00053 -0.00008 0.00045 2.11767 A12 2.08919 -0.00004 -0.00047 0.00003 -0.00044 2.08875 A13 2.13314 -0.00054 0.00025 -0.00073 -0.00049 2.13265 A14 2.10590 0.00069 -0.00074 0.00154 0.00080 2.10669 A15 2.04415 -0.00016 0.00049 -0.00080 -0.00031 2.04384 A16 2.07290 0.00044 -0.00003 0.00065 0.00063 2.07353 A17 2.11046 -0.00082 -0.00296 -0.00188 -0.00480 2.10566 A18 2.09964 0.00038 0.00299 0.00123 0.00417 2.10381 A19 2.58986 -0.00032 -0.01346 -0.00601 -0.01971 2.57016 A20 2.38211 0.00008 -0.00554 0.00180 -0.00374 2.37837 A21 2.71016 0.00001 0.00153 0.00178 0.00318 2.71335 A22 3.15336 -0.00002 -0.00284 0.00155 -0.00165 3.15171 A23 2.94934 0.00018 -0.00344 0.00945 0.00560 2.95494 A24 2.15703 0.00028 0.03694 -0.00393 0.03304 2.19007 D1 -0.00064 0.00003 0.00022 0.00015 0.00037 -0.00028 D2 -3.14115 0.00003 0.00038 0.00020 0.00058 -3.14057 D3 3.14138 -0.00002 -0.00042 -0.00022 -0.00064 3.14074 D4 0.00087 -0.00002 -0.00026 -0.00017 -0.00043 0.00045 D5 -0.00060 -0.00001 0.00018 0.00001 0.00018 -0.00042 D6 3.12037 -0.00001 -0.00030 0.00054 0.00025 3.12063 D7 3.14057 0.00004 0.00080 0.00037 0.00115 -3.14146 D8 -0.02163 0.00004 0.00031 0.00089 0.00122 -0.02041 D9 0.00104 -0.00001 -0.00017 -0.00011 -0.00028 0.00076 D10 -3.13966 -0.00001 -0.00011 -0.00009 -0.00020 -3.13986 D11 3.14152 -0.00001 -0.00033 -0.00017 -0.00050 3.14103 D12 0.00083 -0.00001 -0.00027 -0.00015 -0.00042 0.00041 D13 -0.00023 -0.00002 -0.00026 -0.00007 -0.00033 -0.00056 D14 3.14099 0.00003 0.00012 0.00045 0.00056 3.14156 D15 3.14046 -0.00003 -0.00032 -0.00009 -0.00041 3.14006 D16 -0.00150 0.00002 0.00006 0.00042 0.00048 -0.00101 D17 -0.00105 0.00004 0.00068 0.00023 0.00091 -0.00014 D18 -3.13923 0.00000 0.00050 -0.00008 0.00041 -3.13882 D19 3.14090 -0.00001 0.00031 -0.00027 0.00003 3.14094 D20 0.00273 -0.00005 0.00012 -0.00059 -0.00047 0.00226 D21 0.00147 -0.00003 -0.00064 -0.00020 -0.00083 0.00063 D22 -3.11964 -0.00001 -0.00009 -0.00069 -0.00079 -3.12044 D23 3.13976 0.00002 -0.00046 0.00011 -0.00035 3.13941 D24 0.01865 0.00003 0.00009 -0.00038 -0.00031 0.01834 D25 1.70643 0.00001 0.01297 0.00480 0.01784 1.72427 D26 -1.45609 0.00001 0.01245 0.00533 0.01786 -1.43823 D27 -0.12674 0.00013 -0.03250 0.01039 -0.02185 -0.14859 Item Value Threshold Converged? Maximum Force 0.001292 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.097727 0.001800 NO RMS Displacement 0.017586 0.001200 NO Predicted change in Energy=-1.234712D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 20:57:32 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436166 0.527456 -0.128711 2 6 0 0.075565 0.749616 1.207749 3 6 0 0.850694 0.169698 2.230321 4 6 0 1.964582 -0.614604 1.876861 5 6 0 2.266473 -0.794029 0.518162 6 7 0 1.516737 -0.234102 -0.472050 7 1 0 0.592981 0.324155 3.273806 8 1 0 -0.139296 0.958416 -0.941124 9 1 0 -0.791830 1.361047 1.433499 10 1 0 2.589246 -1.080050 2.631885 11 1 0 3.117175 -1.395308 0.214279 12 47 0 2.024392 -0.589416 -2.620780 13 47 0 1.820957 -1.916134 -5.024689 14 47 0 3.611179 0.134823 -4.829115 15 47 0 5.420252 2.165544 -5.427480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401968 0.000000 3 C 2.421747 1.408113 0.000000 4 C 2.768154 2.424292 1.407413 0.000000 5 C 2.348359 2.767390 2.421712 1.403351 0.000000 6 N 1.365828 2.422066 2.812380 2.421308 1.362403 7 H 3.412191 2.171941 1.085879 2.171177 3.412401 8 H 1.084850 2.169659 3.414707 3.852498 3.314861 9 H 2.154844 1.084982 2.179936 3.420172 3.851676 10 H 3.852365 3.419712 2.178460 1.084852 2.157270 11 H 3.316997 3.852152 3.413299 2.168444 1.085162 12 Ag 3.159156 4.499840 5.048465 4.498109 3.154905 13 Ag 5.644411 6.999707 7.610997 7.024671 5.672812 14 Ag 5.685830 7.022981 7.580048 6.945721 5.591455 15 Ag 7.456634 8.636944 9.138172 8.545425 7.352282 6 7 8 9 10 6 N 0.000000 7 H 3.898258 0.000000 8 H 2.093938 4.324830 0.000000 9 H 3.391917 2.525782 2.495346 0.000000 10 H 3.391211 2.523673 4.936262 4.338981 0.000000 11 H 2.093047 4.323056 4.180858 4.936022 2.494577 12 Ag 2.236291 6.134304 3.146199 5.307785 5.305682 13 Ag 4.862952 8.682847 5.364805 7.699011 7.740311 14 Ag 4.848382 8.648855 5.464507 7.753093 7.628026 15 Ag 6.749223 10.119567 7.245214 9.290329 9.137934 11 12 13 14 15 11 H 0.000000 12 Ag 3.143436 0.000000 13 Ag 5.422012 2.753243 0.000000 14 Ag 5.293502 2.814100 2.729390 0.000000 15 Ag 7.057852 5.196079 5.456854 2.784710 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3689513 0.1482516 0.1097479 Leave Link 202 at Sun Jun 8 20:57:34 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 862.2498524213 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 20:57:35 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2511 LenP2D= 11238. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 164350 NUsed= 168701 NTot= 168717 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 20:57:43 2008, MaxMem= 6291456 cpu: 7.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 20:57:43 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6070.69965014673 Leave Link 401 at Sun Jun 8 20:58:06 2008, MaxMem= 6291456 cpu: 23.4 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168700 words used for storage of precomputed grid. IEnd= 270653 IEndB= 270653 NGot= 6291456 MDV= 6063204 LenX= 6063204 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.228933677441 DIIS: error= 1.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.228933677441 IErMin= 1 ErrMin= 1.06D-03 ErrMax= 1.06D-03 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 1.84D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 GapD= 0.089 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.29D-04 MaxDP=2.15D-03 OVMax= 3.28D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.45D-05 CP: 1.00D+00 E= -831.229000224638 Delta-E= -0.000066547196 Rises=F Damp=T DIIS: error= 5.65D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229000224638 IErMin= 2 ErrMin= 5.65D-04 ErrMax= 5.65D-04 EMaxC= 1.00D-01 BMatC= 5.46D-05 BMatP= 1.84D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.65D-03 Coeff-Com: -0.115D+01 0.215D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.115D+01 0.215D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.75D-05 MaxDP=1.33D-03 DE=-6.65D-05 OVMax= 9.06D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.17D-05 CP: 1.00D+00 2.15D+00 E= -831.229074529453 Delta-E= -0.000074304816 Rises=F Damp=F DIIS: error= 8.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229074529453 IErMin= 3 ErrMin= 8.02D-05 ErrMax= 8.02D-05 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 5.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D+00 0.102D+01 0.535D+00 Coeff: -0.555D+00 0.102D+01 0.535D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=2.90D-04 DE=-7.43D-05 OVMax= 7.30D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.25D-06 CP: 1.00D+00 2.18D+00 6.71D-01 E= -831.229075176321 Delta-E= -0.000000646867 Rises=F Damp=F DIIS: error= 4.01D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229075176321 IErMin= 4 ErrMin= 4.01D-05 ErrMax= 4.01D-05 EMaxC= 1.00D-01 BMatC= 4.39D-07 BMatP= 1.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D+00 0.227D+00 0.323D+00 0.576D+00 Coeff: -0.126D+00 0.227D+00 0.323D+00 0.576D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.09D-06 MaxDP=7.48D-05 DE=-6.47D-07 OVMax= 1.63D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.33D-06 CP: 1.00D+00 2.19D+00 6.93D-01 7.31D-01 E= -831.229075303082 Delta-E= -0.000000126762 Rises=F Damp=F DIIS: error= 6.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229075303082 IErMin= 5 ErrMin= 6.45D-06 ErrMax= 6.45D-06 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 4.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01 0.199D-01 0.116D+00 0.264D+00 0.612D+00 Coeff: -0.121D-01 0.199D-01 0.116D+00 0.264D+00 0.612D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=2.64D-05 DE=-1.27D-07 OVMax= 7.59D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.24D-07 CP: 1.00D+00 2.19D+00 7.16D-01 7.24D-01 7.86D-01 E= -831.229075311428 Delta-E= -0.000000008346 Rises=F Damp=F DIIS: error= 3.37D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229075311428 IErMin= 6 ErrMin= 3.37D-06 ErrMax= 3.37D-06 EMaxC= 1.00D-01 BMatC= 7.39D-09 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-01-0.203D-01 0.303D-01 0.892D-01 0.386D+00 0.504D+00 Coeff: 0.105D-01-0.203D-01 0.303D-01 0.892D-01 0.386D+00 0.504D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.67D-07 MaxDP=1.10D-05 DE=-8.35D-09 OVMax= 1.71D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.74D-07 CP: 1.00D+00 2.19D+00 7.22D-01 7.30D-01 8.24D-01 CP: 7.71D-01 E= -831.229075313261 Delta-E= -0.000000001833 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.229075313261 IErMin= 7 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 5.56D-10 BMatP= 7.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.759D-02-0.142D-01-0.102D-02 0.126D-01 0.126D+00 0.258D+00 Coeff-Com: 0.612D+00 Coeff: 0.759D-02-0.142D-01-0.102D-02 0.126D-01 0.126D+00 0.258D+00 Coeff: 0.612D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=4.20D-06 DE=-1.83D-09 OVMax= 7.13D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 2.19D+00 7.22D-01 7.36D-01 8.37D-01 CP: 7.87D-01 8.43D-01 E= -831.229075313341 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 5.46D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.229075313341 IErMin= 8 ErrMin= 5.46D-07 ErrMax= 5.46D-07 EMaxC= 1.00D-01 BMatC= 1.91D-10 BMatP= 5.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-02-0.718D-02-0.433D-02-0.194D-02 0.372D-01 0.109D+00 Coeff-Com: 0.415D+00 0.449D+00 Coeff: 0.389D-02-0.718D-02-0.433D-02-0.194D-02 0.372D-01 0.109D+00 Coeff: 0.415D+00 0.449D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.04D-08 MaxDP=1.68D-06 DE=-8.05D-11 OVMax= 3.01D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.51D-08 CP: 1.00D+00 2.19D+00 7.21D-01 7.38D-01 8.42D-01 CP: 8.00D-01 8.98D-01 7.45D-01 E= -831.229075313371 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 8.88D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.229075313371 IErMin= 9 ErrMin= 8.88D-08 ErrMax= 8.88D-08 EMaxC= 1.00D-01 BMatC= 4.94D-12 BMatP= 1.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03 0.225D-03-0.870D-03-0.285D-02-0.108D-01-0.743D-02 Coeff-Com: 0.264D-01 0.124D+00 0.872D+00 Coeff: -0.106D-03 0.225D-03-0.870D-03-0.285D-02-0.108D-01-0.743D-02 Coeff: 0.264D-01 0.124D+00 0.872D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=9.43D-07 DE=-2.93D-11 OVMax= 1.35D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.49D-08 CP: 1.00D+00 2.19D+00 7.21D-01 7.38D-01 8.46D-01 CP: 8.08D-01 9.27D-01 8.40D-01 1.10D+00 E= -831.229075313672 Delta-E= -0.000000000301 Rises=F Damp=F DIIS: error= 4.11D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.229075313672 IErMin=10 ErrMin= 4.11D-08 ErrMax= 4.11D-08 EMaxC= 1.00D-01 BMatC= 1.83D-12 BMatP= 4.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-03 0.110D-02 0.221D-03-0.119D-02-0.101D-01-0.184D-01 Coeff-Com: -0.507D-01-0.353D-02 0.479D+00 0.604D+00 Coeff: -0.587D-03 0.110D-02 0.221D-03-0.119D-02-0.101D-01-0.184D-01 Coeff: -0.507D-01-0.353D-02 0.479D+00 0.604D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=4.06D-07 DE=-3.01D-10 OVMax= 5.94D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 6.53D-09 CP: 1.00D+00 2.19D+00 7.21D-01 7.38D-01 8.45D-01 CP: 8.14D-01 9.40D-01 8.61D-01 1.17D+00 8.49D-01 E= -831.229075313310 Delta-E= 0.000000000362 Rises=F Damp=F DIIS: error= 1.31D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -831.229075313672 IErMin=11 ErrMin= 1.31D-08 ErrMax= 1.31D-08 EMaxC= 1.00D-01 BMatC= 1.15D-13 BMatP= 1.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-03 0.280D-03 0.134D-03 0.401D-04-0.159D-02-0.427D-02 Coeff-Com: -0.144D-01-0.124D-01 0.864D-02 0.196D+00 0.827D+00 Coeff: -0.151D-03 0.280D-03 0.134D-03 0.401D-04-0.159D-02-0.427D-02 Coeff: -0.144D-01-0.124D-01 0.864D-02 0.196D+00 0.827D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.52D-09 MaxDP=1.37D-07 DE= 3.62D-10 OVMax= 4.18D-07 SCF Done: E(UB+HF-LYP) = -831.229075313 A.U. after 11 cycles Convg = 0.3523D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627993030016D+02 PE=-3.537957303602D+03 EE= 1.381679072866D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 21:05:50 2008, MaxMem= 6291456 cpu: 462.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2511 LenP2D= 11238. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 21:06:02 2008, MaxMem= 6291456 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 21:06:02 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 21:07:22 2008, MaxMem= 6291456 cpu: 78.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.94685781D+00 2.33335621D-01-4.85076548D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000631268 -0.000335771 -0.000708233 2 6 -0.000183343 0.000113083 0.000121759 3 6 -0.000031377 0.000025566 -0.000195479 4 6 -0.000086877 0.000195723 -0.000268622 5 6 0.001233656 -0.001088320 0.001423076 6 7 -0.001149532 0.000991245 -0.000839083 7 1 -0.000025977 0.000038096 0.000013957 8 1 0.000015887 -0.000036618 -0.000021747 9 1 0.000050699 -0.000033983 0.000228156 10 1 0.000004426 -0.000050968 0.000024547 11 1 -0.000157965 0.000180707 -0.000305562 12 47 -0.000183277 -0.000095256 0.000417080 13 47 -0.000099699 -0.000091812 0.000012474 14 47 -0.000099729 0.000141884 0.000147799 15 47 0.000081840 0.000046425 -0.000050123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001423076 RMS 0.000459088 Leave Link 716 at Sun Jun 8 21:07:23 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001300790 RMS 0.000243764 Search for a local minimum. Step number 21 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Trust test= 1.40D+00 RLast= 5.26D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00086 0.00323 0.01006 0.01685 0.01984 Eigenvalues --- 0.01996 0.02025 0.02030 0.02035 0.02106 Eigenvalues --- 0.02134 0.02768 0.04410 0.06785 0.07063 Eigenvalues --- 0.08195 0.10806 0.11929 0.15999 0.16006 Eigenvalues --- 0.16044 0.16321 0.17016 0.18003 0.22066 Eigenvalues --- 0.22147 0.25021 0.26602 0.35298 0.35393 Eigenvalues --- 0.35402 0.35429 0.35454 0.41325 0.42099 Eigenvalues --- 0.45322 0.45992 0.50819 0.649541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.00647963D-05. Quartic linear search produced a step of 0.63974. Iteration 1 RMS(Cart)= 0.01305875 RMS(Int)= 0.00006584 Iteration 2 RMS(Cart)= 0.00013277 RMS(Int)= 0.00003724 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64934 0.00026 -0.00022 0.00038 0.00017 2.64950 R2 2.58104 -0.00073 0.00023 -0.00082 -0.00059 2.58045 R3 2.05007 0.00000 -0.00005 0.00002 -0.00003 2.05004 R4 2.66095 -0.00004 0.00026 -0.00026 0.00000 2.66094 R5 2.05032 -0.00001 0.00001 -0.00003 -0.00002 2.05030 R6 2.65962 0.00012 -0.00036 0.00025 -0.00011 2.65952 R7 2.05201 0.00002 0.00002 0.00003 0.00005 2.05207 R8 2.65195 -0.00024 0.00037 -0.00045 -0.00009 2.65186 R9 2.05007 0.00004 0.00002 0.00005 0.00007 2.05015 R10 2.57457 0.00130 -0.00021 0.00131 0.00110 2.57567 R11 2.05066 -0.00014 -0.00008 -0.00018 -0.00027 2.05039 R12 4.22598 -0.00057 -0.00062 -0.00279 -0.00340 4.22257 R13 5.20288 -0.00007 -0.00319 -0.00062 -0.00381 5.19907 R14 5.31788 -0.00013 -0.00180 -0.00067 -0.00248 5.31540 R15 5.15780 0.00020 0.00232 0.00106 0.00337 5.16117 R16 5.26234 0.00011 0.00194 0.00084 0.00278 5.26512 A1 2.13114 -0.00010 -0.00022 -0.00010 -0.00032 2.13082 A2 2.11121 0.00010 0.00040 0.00003 0.00043 2.11164 A3 2.04083 0.00000 -0.00018 0.00007 -0.00011 2.04072 A4 2.07764 -0.00005 -0.00007 -0.00027 -0.00034 2.07729 A5 2.08665 0.00026 0.00067 0.00074 0.00141 2.08805 A6 2.11890 -0.00021 -0.00059 -0.00047 -0.00106 2.11784 A7 2.07464 0.00025 0.00021 0.00042 0.00064 2.07528 A8 2.10438 -0.00018 -0.00045 -0.00024 -0.00070 2.10369 A9 2.10416 -0.00008 0.00024 -0.00018 0.00006 2.10422 A10 2.07677 0.00000 -0.00001 0.00007 0.00006 2.07683 A11 2.11767 0.00000 0.00029 -0.00022 0.00007 2.11774 A12 2.08875 0.00000 -0.00028 0.00016 -0.00013 2.08862 A13 2.13265 -0.00044 -0.00031 -0.00068 -0.00099 2.13166 A14 2.10669 0.00058 0.00051 0.00155 0.00206 2.10875 A15 2.04384 -0.00015 -0.00020 -0.00086 -0.00106 2.04277 A16 2.07353 0.00034 0.00040 0.00056 0.00096 2.07449 A17 2.10566 -0.00042 -0.00307 -0.00072 -0.00378 2.10188 A18 2.10381 0.00009 0.00267 0.00017 0.00283 2.10664 A19 2.57016 -0.00013 -0.01261 -0.00174 -0.01434 2.55581 A20 2.37837 0.00008 -0.00239 0.00081 -0.00154 2.37684 A21 2.71335 -0.00004 0.00204 0.00026 0.00227 2.71562 A22 3.15171 -0.00002 -0.00105 0.00119 -0.00007 3.15164 A23 2.95494 0.00017 0.00358 0.00464 0.00809 2.96303 A24 2.19007 0.00015 0.02114 -0.00353 0.01767 2.20775 D1 -0.00028 0.00001 0.00024 0.00004 0.00027 0.00000 D2 -3.14057 0.00001 0.00037 0.00000 0.00037 -3.14019 D3 3.14074 -0.00001 -0.00041 -0.00007 -0.00048 3.14026 D4 0.00045 -0.00001 -0.00027 -0.00011 -0.00038 0.00007 D5 -0.00042 -0.00001 0.00012 0.00002 0.00013 -0.00030 D6 3.12063 0.00000 0.00016 0.00042 0.00059 3.12121 D7 -3.14146 0.00001 0.00074 0.00012 0.00085 -3.14061 D8 -0.02041 0.00002 0.00078 0.00052 0.00131 -0.01910 D9 0.00076 0.00000 -0.00018 -0.00002 -0.00019 0.00057 D10 -3.13986 0.00000 -0.00013 -0.00006 -0.00019 -3.14004 D11 3.14103 0.00000 -0.00032 0.00002 -0.00029 3.14073 D12 0.00041 0.00000 -0.00027 -0.00002 -0.00029 0.00012 D13 -0.00056 -0.00001 -0.00021 -0.00005 -0.00026 -0.00083 D14 3.14156 0.00002 0.00036 0.00025 0.00061 -3.14102 D15 3.14006 -0.00001 -0.00026 -0.00001 -0.00027 3.13978 D16 -0.00101 0.00002 0.00031 0.00029 0.00060 -0.00041 D17 -0.00014 0.00002 0.00058 0.00011 0.00069 0.00055 D18 -3.13882 -0.00001 0.00026 -0.00029 -0.00003 -3.13885 D19 3.14094 -0.00001 0.00002 -0.00019 -0.00017 3.14077 D20 0.00226 -0.00004 -0.00030 -0.00059 -0.00089 0.00137 D21 0.00063 -0.00001 -0.00053 -0.00009 -0.00062 0.00002 D22 -3.12044 -0.00001 -0.00051 -0.00048 -0.00100 -3.12143 D23 3.13941 0.00002 -0.00022 0.00030 0.00008 3.13949 D24 0.01834 0.00002 -0.00020 -0.00009 -0.00030 0.01804 D25 1.72427 -0.00003 0.01141 -0.01149 -0.00005 1.72422 D26 -1.43823 -0.00002 0.01143 -0.01108 0.00040 -1.43783 D27 -0.14859 0.00014 -0.01398 0.01476 0.00091 -0.14767 Item Value Threshold Converged? Maximum Force 0.001301 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.070280 0.001800 NO RMS Displacement 0.013135 0.001200 NO Predicted change in Energy=-8.037310D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 21:07:25 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436551 0.522837 -0.133180 2 6 0 0.079887 0.753016 1.203074 3 6 0 0.857033 0.177203 2.226431 4 6 0 1.968510 -0.611207 1.874753 5 6 0 2.266510 -0.799384 0.516425 6 7 0 1.514537 -0.242640 -0.474684 7 1 0 0.602176 0.338228 3.269654 8 1 0 -0.140298 0.949737 -0.946732 9 1 0 -0.785645 1.366912 1.429242 10 1 0 2.593933 -1.073950 2.630862 11 1 0 3.114744 -1.403546 0.211867 12 47 0 2.010006 -0.605183 -2.623176 13 47 0 1.818241 -1.917996 -5.033364 14 47 0 3.604679 0.136679 -4.818270 15 47 0 5.414406 2.176405 -5.390290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402057 0.000000 3 C 2.421576 1.408111 0.000000 4 C 2.768528 2.424697 1.407356 0.000000 5 C 2.349256 2.768168 2.421667 1.403306 0.000000 6 N 1.365516 2.421657 2.811513 2.421113 1.362984 7 H 3.411860 2.171540 1.085907 2.171185 3.412395 8 H 1.084835 2.169988 3.414739 3.852842 3.315566 9 H 2.155780 1.084973 2.179291 3.420060 3.852496 10 H 3.852785 3.420060 2.178479 1.084890 2.157183 11 H 3.317036 3.852741 3.413869 2.169526 1.085020 12 Ag 3.154088 4.495581 5.045807 4.498124 3.156042 13 Ag 5.646108 7.003523 7.616982 7.032237 5.679119 14 Ag 5.668882 7.004328 7.561681 6.930579 5.579057 15 Ag 7.426341 8.599743 9.098401 8.510337 7.324879 6 7 8 9 10 6 N 0.000000 7 H 3.897419 0.000000 8 H 2.093578 4.324711 0.000000 9 H 3.392113 2.524155 2.497151 0.000000 10 H 3.391252 2.523766 4.936650 4.338577 0.000000 11 H 2.092778 4.323984 4.180382 4.936647 2.496281 12 Ag 2.234490 6.131676 3.138797 5.303481 5.307130 13 Ag 4.866273 8.689618 5.362865 7.702994 7.749483 14 Ag 4.835216 8.629609 5.447450 7.734327 7.614250 15 Ag 6.724875 10.076263 7.218356 9.252131 9.102679 11 12 13 14 15 11 H 0.000000 12 Ag 3.145679 0.000000 13 Ag 5.427525 2.751228 0.000000 14 Ag 5.283427 2.812788 2.731175 0.000000 15 Ag 7.034817 5.194622 5.461128 2.786181 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3651291 0.1493445 0.1100018 Leave Link 202 at Sun Jun 8 21:07:26 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 862.6395216899 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 21:07:27 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2514 LenP2D= 11243. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 164350 NUsed= 168701 NTot= 168717 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 21:07:35 2008, MaxMem= 6291456 cpu: 7.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 21:07:35 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6070.42038572921 Leave Link 401 at Sun Jun 8 21:07:59 2008, MaxMem= 6291456 cpu: 23.4 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168700 words used for storage of precomputed grid. IEnd= 270653 IEndB= 270653 NGot= 6291456 MDV= 6063204 LenX= 6063204 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229003935135 DIIS: error= 8.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229003935135 IErMin= 1 ErrMin= 8.26D-04 ErrMax= 8.26D-04 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=9.53D-05 MaxDP=1.94D-03 OVMax= 2.50D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.53D-05 CP: 1.00D+00 E= -831.229085076552 Delta-E= -0.000081141417 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229085076552 IErMin= 2 ErrMin= 1.02D-04 ErrMax= 1.02D-04 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.734D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.733D-01 0.107D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=2.34D-04 DE=-8.11D-05 OVMax= 6.49D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.73D-05 CP: 1.00D+00 1.08D+00 E= -831.229085930536 Delta-E= -0.000000853984 Rises=F Damp=F DIIS: error= 9.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229085930536 IErMin= 3 ErrMin= 9.43D-05 ErrMax= 9.43D-05 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 2.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-01 0.578D+00 0.473D+00 Coeff: -0.510D-01 0.578D+00 0.473D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.60D-06 MaxDP=2.06D-04 DE=-8.54D-07 OVMax= 4.73D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.79D-06 CP: 1.00D+00 1.09D+00 6.42D-01 E= -831.229086594214 Delta-E= -0.000000663679 Rises=F Damp=F DIIS: error= 3.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229086594214 IErMin= 4 ErrMin= 3.34D-05 ErrMax= 3.34D-05 EMaxC= 1.00D-01 BMatC= 2.25D-07 BMatP= 2.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-01 0.120D+00 0.258D+00 0.635D+00 Coeff: -0.131D-01 0.120D+00 0.258D+00 0.635D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=5.56D-05 DE=-6.64D-07 OVMax= 1.37D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.89D-06 CP: 1.00D+00 1.09D+00 6.57D-01 7.45D-01 E= -831.229086661172 Delta-E= -0.000000066958 Rises=F Damp=F DIIS: error= 4.69D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229086661172 IErMin= 5 ErrMin= 4.69D-06 ErrMax= 4.69D-06 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 2.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-02 0.120D-01 0.903D-01 0.297D+00 0.603D+00 Coeff: -0.236D-02 0.120D-01 0.903D-01 0.297D+00 0.603D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.45D-07 MaxDP=2.37D-05 DE=-6.70D-08 OVMax= 5.65D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.44D-07 CP: 1.00D+00 1.10D+00 6.76D-01 7.54D-01 7.65D-01 E= -831.229086666894 Delta-E= -0.000000005722 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229086666894 IErMin= 6 ErrMin= 2.00D-06 ErrMax= 2.00D-06 EMaxC= 1.00D-01 BMatC= 3.45D-09 BMatP= 1.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D-03-0.999D-02 0.188D-01 0.911D-01 0.355D+00 0.545D+00 Coeff: 0.413D-03-0.999D-02 0.188D-01 0.911D-01 0.355D+00 0.545D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=5.91D-06 DE=-5.72D-09 OVMax= 1.02D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.97D-07 CP: 1.00D+00 1.10D+00 6.81D-01 7.61D-01 7.98D-01 CP: 7.88D-01 E= -831.229086667691 Delta-E= -0.000000000797 Rises=F Damp=F DIIS: error= 6.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.229086667691 IErMin= 7 ErrMin= 6.72D-07 ErrMax= 6.72D-07 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 3.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.496D-03-0.661D-02-0.291D-02 0.853D-02 0.104D+00 0.253D+00 Coeff-Com: 0.643D+00 Coeff: 0.496D-03-0.661D-02-0.291D-02 0.853D-02 0.104D+00 0.253D+00 Coeff: 0.643D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.25D-08 MaxDP=2.81D-06 DE=-7.97D-10 OVMax= 5.24D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.00D-08 CP: 1.00D+00 1.10D+00 6.81D-01 7.66D-01 8.12D-01 CP: 7.99D-01 8.91D-01 E= -831.229086667459 Delta-E= 0.000000000231 Rises=F Damp=F DIIS: error= 4.60D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -831.229086667691 IErMin= 8 ErrMin= 4.60D-07 ErrMax= 4.60D-07 EMaxC= 1.00D-01 BMatC= 9.89D-11 BMatP= 2.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-03-0.360D-02-0.371D-02-0.233D-02 0.357D-01 0.117D+00 Coeff-Com: 0.442D+00 0.415D+00 Coeff: 0.300D-03-0.360D-02-0.371D-02-0.233D-02 0.357D-01 0.117D+00 Coeff: 0.442D+00 0.415D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.19D-08 MaxDP=1.44D-06 DE= 2.31D-10 OVMax= 2.39D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.28D-08 CP: 1.00D+00 1.10D+00 6.81D-01 7.67D-01 8.16D-01 CP: 8.13D-01 9.23D-01 7.32D-01 E= -831.229086667472 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 7.72D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -831.229086667691 IErMin= 9 ErrMin= 7.72D-08 ErrMax= 7.72D-08 EMaxC= 1.00D-01 BMatC= 2.95D-12 BMatP= 9.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.680D-05 0.804D-04-0.579D-03-0.248D-02-0.950D-02-0.688D-02 Coeff-Com: 0.282D-01 0.137D+00 0.855D+00 Coeff: 0.680D-05 0.804D-04-0.579D-03-0.248D-02-0.950D-02-0.688D-02 Coeff: 0.282D-01 0.137D+00 0.855D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=6.94D-07 DE=-1.21D-11 OVMax= 1.00D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 1.10D+00 6.81D-01 7.67D-01 8.19D-01 CP: 8.20D-01 9.55D-01 8.35D-01 1.10D+00 E= -831.229086668158 Delta-E= -0.000000000686 Rises=F Damp=F DIIS: error= 2.73D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.229086668158 IErMin=10 ErrMin= 2.73D-08 ErrMax= 2.73D-08 EMaxC= 1.00D-01 BMatC= 8.45D-13 BMatP= 2.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-04 0.535D-03 0.261D-03-0.907D-03-0.941D-02-0.192D-01 Coeff-Com: -0.543D-01 0.795D-02 0.448D+00 0.627D+00 Coeff: -0.372D-04 0.535D-03 0.261D-03-0.907D-03-0.941D-02-0.192D-01 Coeff: -0.543D-01 0.795D-02 0.448D+00 0.627D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.40D-09 MaxDP=3.23D-07 DE=-6.86D-10 OVMax= 5.00D-07 SCF Done: E(UB+HF-LYP) = -831.229086668 A.U. after 10 cycles Convg = 0.8403D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627987746238D+02 PE=-3.538733062025D+03 EE= 1.382065679043D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 21:15:05 2008, MaxMem= 6291456 cpu: 425.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2514 LenP2D= 11243. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 21:15:17 2008, MaxMem= 6291456 cpu: 11.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 21:15:17 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 21:16:36 2008, MaxMem= 6291456 cpu: 78.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.94299486D+00 2.38853481D-01-4.83640743D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468048 -0.000301989 -0.000425780 2 6 -0.000091020 0.000062086 0.000201166 3 6 -0.000136775 0.000119007 -0.000128888 4 6 0.000066699 -0.000013135 -0.000312708 5 6 0.000760596 -0.000616887 0.001011627 6 7 -0.000913963 0.000701860 -0.000634185 7 1 0.000012247 0.000004587 0.000014544 8 1 -0.000006652 0.000017824 0.000003630 9 1 0.000034440 -0.000010662 0.000099264 10 1 -0.000007028 -0.000013538 0.000029761 11 1 -0.000081991 0.000097339 -0.000179701 12 47 -0.000002321 -0.000099255 0.000384215 13 47 -0.000037506 -0.000053245 -0.000069934 14 47 -0.000091980 0.000118966 0.000046270 15 47 0.000027206 -0.000012959 -0.000039281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011627 RMS 0.000321937 Leave Link 716 at Sun Jun 8 21:16:36 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000873867 RMS 0.000153490 Search for a local minimum. Step number 22 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Trust test= 1.41D+00 RLast= 2.62D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00091 0.00379 0.00824 0.01662 0.01984 Eigenvalues --- 0.01995 0.02023 0.02030 0.02035 0.02106 Eigenvalues --- 0.02132 0.02784 0.04546 0.06948 0.07068 Eigenvalues --- 0.08163 0.09901 0.12105 0.15627 0.15999 Eigenvalues --- 0.16007 0.16043 0.16534 0.17918 0.21925 Eigenvalues --- 0.22068 0.24491 0.25663 0.35297 0.35325 Eigenvalues --- 0.35402 0.35423 0.35442 0.41316 0.42064 Eigenvalues --- 0.45198 0.46354 0.49420 0.531281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.41185962D-06. Quartic linear search produced a step of 0.75814. Iteration 1 RMS(Cart)= 0.01673554 RMS(Int)= 0.00009721 Iteration 2 RMS(Cart)= 0.00015523 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64950 0.00021 0.00013 0.00034 0.00046 2.64997 R2 2.58045 -0.00049 -0.00045 -0.00062 -0.00107 2.57938 R3 2.05004 0.00001 -0.00002 0.00004 0.00001 2.05005 R4 2.66094 -0.00008 0.00000 -0.00027 -0.00028 2.66067 R5 2.05030 -0.00001 -0.00001 -0.00002 -0.00003 2.05027 R6 2.65952 0.00017 -0.00008 0.00033 0.00025 2.65977 R7 2.05207 0.00001 0.00004 0.00001 0.00005 2.05212 R8 2.65186 -0.00026 -0.00006 -0.00046 -0.00052 2.65134 R9 2.05015 0.00002 0.00005 0.00002 0.00007 2.05022 R10 2.57567 0.00087 0.00083 0.00094 0.00177 2.57744 R11 2.05039 -0.00007 -0.00020 -0.00008 -0.00028 2.05011 R12 4.22257 -0.00033 -0.00258 -0.00163 -0.00421 4.21837 R13 5.19907 0.00004 -0.00289 0.00066 -0.00222 5.19685 R14 5.31540 -0.00003 -0.00188 0.00104 -0.00085 5.31455 R15 5.16117 0.00007 0.00256 -0.00018 0.00238 5.16355 R16 5.26512 0.00003 0.00211 -0.00059 0.00152 5.26664 A1 2.13082 -0.00004 -0.00024 0.00002 -0.00022 2.13060 A2 2.11164 0.00001 0.00033 -0.00017 0.00015 2.11180 A3 2.04072 0.00003 -0.00009 0.00015 0.00007 2.04079 A4 2.07729 -0.00003 -0.00026 -0.00014 -0.00040 2.07689 A5 2.08805 0.00011 0.00107 0.00016 0.00123 2.08928 A6 2.11784 -0.00008 -0.00081 -0.00002 -0.00083 2.11701 A7 2.07528 0.00014 0.00048 0.00018 0.00066 2.07594 A8 2.10369 -0.00007 -0.00053 0.00005 -0.00047 2.10321 A9 2.10422 -0.00007 0.00004 -0.00023 -0.00019 2.10404 A10 2.07683 0.00000 0.00005 0.00005 0.00010 2.07693 A11 2.11774 -0.00003 0.00005 -0.00027 -0.00023 2.11751 A12 2.08862 0.00003 -0.00010 0.00022 0.00012 2.08875 A13 2.13166 -0.00023 -0.00075 -0.00032 -0.00107 2.13059 A14 2.10875 0.00032 0.00156 0.00078 0.00234 2.11108 A15 2.04277 -0.00009 -0.00081 -0.00046 -0.00126 2.04151 A16 2.07449 0.00016 0.00073 0.00021 0.00093 2.07542 A17 2.10188 -0.00010 -0.00287 0.00090 -0.00196 2.09991 A18 2.10664 -0.00006 0.00214 -0.00111 0.00104 2.10768 A19 2.55581 -0.00001 -0.01087 0.00064 -0.01024 2.54557 A20 2.37684 0.00007 -0.00116 -0.00145 -0.00260 2.37424 A21 2.71562 -0.00007 0.00172 -0.00110 0.00065 2.71627 A22 3.15164 0.00002 -0.00005 0.00043 0.00038 3.15202 A23 2.96303 0.00011 0.00613 -0.00097 0.00517 2.96820 A24 2.20775 0.00007 0.01340 0.00323 0.01662 2.22436 D1 0.00000 0.00000 0.00021 -0.00007 0.00014 0.00014 D2 -3.14019 0.00000 0.00028 -0.00008 0.00021 -3.13999 D3 3.14026 0.00001 -0.00036 0.00006 -0.00031 3.13995 D4 0.00007 0.00000 -0.00029 0.00005 -0.00024 -0.00017 D5 -0.00030 0.00000 0.00010 -0.00007 0.00002 -0.00027 D6 3.12121 0.00001 0.00044 -0.00008 0.00037 3.12158 D7 -3.14061 -0.00001 0.00065 -0.00019 0.00045 -3.14015 D8 -0.01910 0.00000 0.00099 -0.00020 0.00080 -0.01830 D9 0.00057 0.00000 -0.00015 0.00008 -0.00007 0.00050 D10 -3.14004 0.00000 -0.00014 0.00006 -0.00008 -3.14012 D11 3.14073 0.00000 -0.00022 0.00009 -0.00013 3.14060 D12 0.00012 0.00000 -0.00022 0.00008 -0.00014 -0.00002 D13 -0.00083 0.00000 -0.00020 0.00004 -0.00016 -0.00099 D14 -3.14102 0.00000 0.00046 -0.00002 0.00044 -3.14058 D15 3.13978 0.00000 -0.00021 0.00006 -0.00015 3.13963 D16 -0.00041 0.00000 0.00045 0.00000 0.00045 0.00004 D17 0.00055 0.00000 0.00052 -0.00019 0.00034 0.00089 D18 -3.13885 -0.00001 -0.00002 -0.00034 -0.00036 -3.13921 D19 3.14077 -0.00001 -0.00013 -0.00013 -0.00026 3.14051 D20 0.00137 -0.00002 -0.00067 -0.00028 -0.00096 0.00041 D21 0.00002 0.00001 -0.00047 0.00020 -0.00027 -0.00025 D22 -3.12143 0.00000 -0.00076 0.00018 -0.00058 -3.12201 D23 3.13949 0.00002 0.00006 0.00035 0.00041 3.13991 D24 0.01804 0.00001 -0.00023 0.00033 0.00010 0.01814 D25 1.72422 -0.00005 -0.00003 -0.02550 -0.02554 1.69868 D26 -1.43783 -0.00004 0.00030 -0.02549 -0.02519 -1.46302 D27 -0.14767 0.00012 0.00069 0.01304 0.01372 -0.13396 Item Value Threshold Converged? Maximum Force 0.000874 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.054705 0.001800 NO RMS Displacement 0.016835 0.001200 NO Predicted change in Energy=-5.357230D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 21:16:39 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444998 0.523416 -0.138934 2 6 0 0.088828 0.762439 1.196156 3 6 0 0.860392 0.184530 2.222350 4 6 0 1.965789 -0.614784 1.875620 5 6 0 2.263778 -0.811851 0.518836 6 7 0 1.516477 -0.252304 -0.475513 7 1 0 0.605789 0.352338 3.264592 8 1 0 -0.127536 0.951201 -0.955075 9 1 0 -0.771631 1.384230 1.420023 10 1 0 2.586064 -1.079503 2.634805 11 1 0 3.106869 -1.423668 0.215807 12 47 0 2.008003 -0.625223 -2.620818 13 47 0 1.828372 -1.930880 -5.034485 14 47 0 3.593620 0.142993 -4.812831 15 47 0 5.385458 2.204177 -5.367920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402303 0.000000 3 C 2.421375 1.407964 0.000000 4 C 2.768886 2.425159 1.407489 0.000000 5 C 2.350225 2.769036 2.421616 1.403031 0.000000 6 N 1.364951 2.421231 2.810647 2.420971 1.363922 7 H 3.411614 2.171142 1.085933 2.171214 3.412248 8 H 1.084842 2.170309 3.414647 3.853200 3.316497 9 H 2.156742 1.084956 2.178648 3.420101 3.853390 10 H 3.853199 3.420329 2.178496 1.084927 2.157042 11 H 3.317007 3.853404 3.414553 2.170561 1.084873 12 Ag 3.149938 4.492007 5.042716 4.496648 3.155579 13 Ag 5.648337 7.007201 7.620603 7.035662 5.681653 14 Ag 5.648350 6.983925 7.547585 6.925276 5.577355 15 Ag 7.387516 8.556868 9.064623 8.491734 7.314041 6 7 8 9 10 6 N 0.000000 7 H 3.896579 0.000000 8 H 2.093127 4.324580 0.000000 9 H 3.392158 2.522800 2.498693 0.000000 10 H 3.391512 2.523548 4.937066 4.338179 0.000000 11 H 2.092693 4.324892 4.179993 4.937326 2.498247 12 Ag 2.232264 6.128612 3.133742 5.300252 5.306797 13 Ag 4.868174 8.693818 5.364098 7.707830 7.753511 14 Ag 4.825258 8.614855 5.420562 7.710030 7.614260 15 Ag 6.703652 10.039662 7.171907 9.200991 9.091906 11 12 13 14 15 11 H 0.000000 12 Ag 3.145069 0.000000 13 Ag 5.427466 2.750053 0.000000 14 Ag 5.289476 2.812341 2.732432 0.000000 15 Ag 7.037843 5.192232 5.464681 2.786985 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3620598 0.1502713 0.1102297 Leave Link 202 at Sun Jun 8 21:16:40 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 862.9893851168 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 21:16:41 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2514 LenP2D= 11249. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 164350 NUsed= 168701 NTot= 168717 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 21:16:49 2008, MaxMem= 6291456 cpu: 7.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 21:16:49 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6070.16964844071 Leave Link 401 at Sun Jun 8 21:17:13 2008, MaxMem= 6291456 cpu: 23.4 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168700 words used for storage of precomputed grid. IEnd= 270653 IEndB= 270653 NGot= 6291456 MDV= 6063204 LenX= 6063204 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.228920861176 DIIS: error= 8.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.228920861176 IErMin= 1 ErrMin= 8.19D-04 ErrMax= 8.19D-04 EMaxC= 1.00D-01 BMatC= 2.45D-04 BMatP= 2.45D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.27D-04 MaxDP=2.85D-03 OVMax= 4.05D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.27D-04 CP: 1.00D+00 E= -831.229091110428 Delta-E= -0.000170249253 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229091110428 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 3.65D-06 BMatP= 2.45D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.841D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.840D-01 0.108D+01 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=3.85D-04 DE=-1.70D-04 OVMax= 6.49D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.88D-05 CP: 1.00D+00 1.09D+00 E= -831.229093109851 Delta-E= -0.000001999423 Rises=F Damp=F DIIS: error= 9.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229093109851 IErMin= 3 ErrMin= 9.09D-05 ErrMax= 9.09D-05 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 3.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-01 0.543D+00 0.505D+00 Coeff: -0.482D-01 0.543D+00 0.505D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.80D-06 MaxDP=1.86D-04 DE=-2.00D-06 OVMax= 4.65D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.88D-06 CP: 1.00D+00 1.10D+00 7.13D-01 E= -831.229093709596 Delta-E= -0.000000599745 Rises=F Damp=F DIIS: error= 4.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229093709596 IErMin= 4 ErrMin= 4.42D-05 ErrMax= 4.42D-05 EMaxC= 1.00D-01 BMatC= 3.67D-07 BMatP= 2.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.911D-02 0.838D-01 0.296D+00 0.629D+00 Coeff: -0.911D-02 0.838D-01 0.296D+00 0.629D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=7.13D-05 DE=-6.00D-07 OVMax= 1.82D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 1.00D+00 1.10D+00 7.38D-01 7.02D-01 E= -831.229093821935 Delta-E= -0.000000112339 Rises=F Damp=F DIIS: error= 6.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229093821935 IErMin= 5 ErrMin= 6.27D-06 ErrMax= 6.27D-06 EMaxC= 1.00D-01 BMatC= 1.94D-08 BMatP= 3.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-02 0.554D-02 0.110D+00 0.297D+00 0.589D+00 Coeff: -0.142D-02 0.554D-02 0.110D+00 0.297D+00 0.589D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.40D-07 MaxDP=2.23D-05 DE=-1.12D-07 OVMax= 5.78D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.10D-07 CP: 1.00D+00 1.10D+00 7.54D-01 7.17D-01 7.63D-01 E= -831.229093828692 Delta-E= -0.000000006757 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229093828692 IErMin= 6 ErrMin= 2.22D-06 ErrMax= 2.22D-06 EMaxC= 1.00D-01 BMatC= 4.36D-09 BMatP= 1.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.602D-03-0.104D-01 0.189D-01 0.803D-01 0.346D+00 0.565D+00 Coeff: 0.602D-03-0.104D-01 0.189D-01 0.803D-01 0.346D+00 0.565D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=9.04D-06 DE=-6.76D-09 OVMax= 1.13D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.29D-07 CP: 1.00D+00 1.10D+00 7.59D-01 7.24D-01 7.84D-01 CP: 7.88D-01 E= -831.229093829573 Delta-E= -0.000000000880 Rises=F Damp=F DIIS: error= 9.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.229093829573 IErMin= 7 ErrMin= 9.56D-07 ErrMax= 9.56D-07 EMaxC= 1.00D-01 BMatC= 4.32D-10 BMatP= 4.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.472D-03-0.631D-02-0.197D-02 0.124D-01 0.129D+00 0.304D+00 Coeff-Com: 0.563D+00 Coeff: 0.472D-03-0.631D-02-0.197D-02 0.124D-01 0.129D+00 0.304D+00 Coeff: 0.563D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=3.32D-06 DE=-8.80D-10 OVMax= 5.48D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.18D-08 CP: 1.00D+00 1.10D+00 7.59D-01 7.28D-01 8.01D-01 CP: 7.78D-01 7.85D-01 E= -831.229093829216 Delta-E= 0.000000000357 Rises=F Damp=F DIIS: error= 4.86D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -831.229093829573 IErMin= 8 ErrMin= 4.86D-07 ErrMax= 4.86D-07 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 4.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-03-0.319D-02-0.346D-02-0.215D-03 0.488D-01 0.141D+00 Coeff-Com: 0.384D+00 0.432D+00 Coeff: 0.257D-03-0.319D-02-0.346D-02-0.215D-03 0.488D-01 0.141D+00 Coeff: 0.384D+00 0.432D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.73D-08 MaxDP=1.46D-06 DE= 3.57D-10 OVMax= 2.27D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.76D-08 CP: 1.00D+00 1.10D+00 7.59D-01 7.29D-01 8.05D-01 CP: 7.89D-01 8.04D-01 7.29D-01 E= -831.229093829357 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 6.19D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -831.229093829573 IErMin= 9 ErrMin= 6.19D-08 ErrMax= 6.19D-08 EMaxC= 1.00D-01 BMatC= 2.52D-12 BMatP= 1.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-04 0.233D-03-0.514D-03-0.216D-02-0.103D-01-0.116D-01 Coeff-Com: 0.988D-02 0.105D+00 0.910D+00 Coeff: -0.102D-04 0.233D-03-0.514D-03-0.216D-02-0.103D-01-0.116D-01 Coeff: 0.988D-02 0.105D+00 0.910D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=9.73D-07 DE=-1.41D-10 OVMax= 1.03D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 1.00D+00 1.10D+00 7.58D-01 7.29D-01 8.08D-01 CP: 7.94D-01 8.29D-01 8.29D-01 1.14D+00 E= -831.229093829911 Delta-E= -0.000000000554 Rises=F Damp=F DIIS: error= 2.62D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.229093829911 IErMin=10 ErrMin= 2.62D-08 ErrMax= 2.62D-08 EMaxC= 1.00D-01 BMatC= 8.08D-13 BMatP= 2.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-04 0.461D-03 0.141D-03-0.991D-03-0.101D-01-0.209D-01 Coeff-Com: -0.417D-01-0.601D-03 0.465D+00 0.609D+00 Coeff: -0.326D-04 0.461D-03 0.141D-03-0.991D-03-0.101D-01-0.209D-01 Coeff: -0.417D-01-0.601D-03 0.465D+00 0.609D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.41D-09 MaxDP=2.62D-07 DE=-5.54D-10 OVMax= 5.16D-07 SCF Done: E(UB+HF-LYP) = -831.229093830 A.U. after 10 cycles Convg = 0.7408D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627980138900D+02 PE=-3.539429010304D+03 EE= 1.382412517467D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 21:24:22 2008, MaxMem= 6291456 cpu: 427.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2514 LenP2D= 11249. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 21:24:33 2008, MaxMem= 6291456 cpu: 11.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 21:24:33 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 21:25:52 2008, MaxMem= 6291456 cpu: 78.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.93356841D+00 2.47236339D-01-4.82392809D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187417 -0.000162283 -0.000102135 2 6 0.000004746 0.000009068 0.000177713 3 6 -0.000142911 0.000129896 -0.000038254 4 6 0.000133481 -0.000134144 -0.000217096 5 6 0.000163562 -0.000085986 0.000380547 6 7 -0.000376387 0.000233181 -0.000249701 7 1 0.000036709 -0.000018184 0.000011536 8 1 -0.000017598 0.000044540 0.000019402 9 1 0.000014829 0.000008605 -0.000013535 10 1 -0.000006372 0.000014322 0.000020142 11 1 -0.000005442 0.000008384 -0.000036372 12 47 0.000090751 -0.000049674 0.000191146 13 47 0.000012321 -0.000034666 -0.000113068 14 47 -0.000090396 0.000088143 0.000002793 15 47 -0.000004711 -0.000051200 -0.000033117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380547 RMS 0.000129163 Leave Link 716 at Sun Jun 8 21:25:52 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000271929 RMS 0.000058246 Search for a local minimum. Step number 23 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Trust test= 1.34D+00 RLast= 4.41D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00096 0.00279 0.00798 0.01656 0.01986 Eigenvalues --- 0.01996 0.02023 0.02031 0.02035 0.02105 Eigenvalues --- 0.02131 0.02790 0.04971 0.06761 0.07082 Eigenvalues --- 0.08029 0.09885 0.11758 0.15414 0.15999 Eigenvalues --- 0.16010 0.16045 0.16864 0.17908 0.21867 Eigenvalues --- 0.22068 0.24250 0.26669 0.35298 0.35331 Eigenvalues --- 0.35402 0.35423 0.35458 0.41343 0.42022 Eigenvalues --- 0.43695 0.45628 0.49127 0.522311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.38064875D-06. Quartic linear search produced a step of 0.41045. Iteration 1 RMS(Cart)= 0.00878024 RMS(Int)= 0.00003037 Iteration 2 RMS(Cart)= 0.00003969 RMS(Int)= 0.00001624 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64997 0.00010 0.00019 0.00022 0.00041 2.65038 R2 2.57938 -0.00016 -0.00044 -0.00032 -0.00076 2.57863 R3 2.05005 0.00002 0.00001 0.00003 0.00004 2.05009 R4 2.66067 -0.00008 -0.00011 -0.00021 -0.00033 2.66034 R5 2.05027 -0.00001 -0.00001 -0.00001 -0.00003 2.05025 R6 2.65977 0.00013 0.00010 0.00026 0.00037 2.66014 R7 2.05212 0.00000 0.00002 0.00000 0.00002 2.05213 R8 2.65134 -0.00017 -0.00021 -0.00032 -0.00053 2.65081 R9 2.05022 0.00000 0.00003 0.00000 0.00003 2.05024 R10 2.57744 0.00027 0.00073 0.00042 0.00115 2.57859 R11 2.05011 0.00000 -0.00011 0.00000 -0.00011 2.05000 R12 4.21837 -0.00004 -0.00173 -0.00020 -0.00193 4.21644 R13 5.19685 0.00010 -0.00091 0.00167 0.00077 5.19762 R14 5.31455 0.00002 -0.00035 0.00083 0.00049 5.31505 R15 5.16355 -0.00002 0.00098 -0.00064 0.00031 5.16386 R16 5.26664 -0.00003 0.00062 -0.00081 -0.00019 5.26645 A1 2.13060 0.00002 -0.00009 0.00012 0.00003 2.13062 A2 2.11180 -0.00005 0.00006 -0.00025 -0.00018 2.11162 A3 2.04079 0.00003 0.00003 0.00012 0.00015 2.04094 A4 2.07689 -0.00001 -0.00016 -0.00003 -0.00019 2.07670 A5 2.08928 -0.00002 0.00051 -0.00020 0.00030 2.08959 A6 2.11701 0.00003 -0.00034 0.00023 -0.00011 2.11690 A7 2.07594 0.00001 0.00027 -0.00003 0.00024 2.07618 A8 2.10321 0.00002 -0.00019 0.00022 0.00002 2.10323 A9 2.10404 -0.00004 -0.00008 -0.00018 -0.00026 2.10377 A10 2.07693 0.00000 0.00004 0.00004 0.00008 2.07700 A11 2.11751 -0.00003 -0.00009 -0.00023 -0.00032 2.11719 A12 2.08875 0.00003 0.00005 0.00019 0.00025 2.08899 A13 2.13059 -0.00001 -0.00044 0.00002 -0.00043 2.13017 A14 2.11108 0.00004 0.00096 0.00010 0.00106 2.11214 A15 2.04151 -0.00003 -0.00052 -0.00011 -0.00063 2.04088 A16 2.07542 -0.00001 0.00038 -0.00011 0.00027 2.07570 A17 2.09991 0.00008 -0.00081 0.00092 0.00013 2.10004 A18 2.10768 -0.00007 0.00043 -0.00080 -0.00039 2.10729 A19 2.54557 0.00004 -0.00420 0.00435 0.00005 2.54563 A20 2.37424 0.00006 -0.00107 0.00146 0.00040 2.37463 A21 2.71627 -0.00008 0.00027 -0.00089 -0.00060 2.71567 A22 3.15202 0.00008 0.00016 0.00172 0.00192 3.15393 A23 2.96820 0.00002 0.00212 0.00130 0.00338 2.97158 A24 2.22436 0.00002 0.00682 -0.01131 -0.00454 2.21983 D1 0.00014 -0.00001 0.00006 -0.00014 -0.00008 0.00006 D2 -3.13999 -0.00001 0.00008 -0.00023 -0.00014 -3.14013 D3 3.13995 0.00001 -0.00013 0.00028 0.00015 3.14010 D4 -0.00017 0.00001 -0.00010 0.00018 0.00008 -0.00009 D5 -0.00027 0.00000 0.00001 -0.00011 -0.00010 -0.00037 D6 3.12158 0.00001 0.00015 0.00028 0.00043 3.12201 D7 -3.14015 -0.00002 0.00019 -0.00051 -0.00032 -3.14047 D8 -0.01830 0.00000 0.00033 -0.00012 0.00021 -0.01809 D9 0.00050 0.00000 -0.00003 0.00014 0.00011 0.00061 D10 -3.14012 0.00000 -0.00003 0.00006 0.00003 -3.14009 D11 3.14060 0.00001 -0.00005 0.00023 0.00018 3.14078 D12 -0.00002 0.00001 -0.00006 0.00016 0.00010 0.00008 D13 -0.00099 0.00001 -0.00007 0.00009 0.00003 -0.00096 D14 -3.14058 -0.00001 0.00018 -0.00024 -0.00006 -3.14064 D15 3.13963 0.00001 -0.00006 0.00017 0.00011 3.13974 D16 0.00004 0.00000 0.00019 -0.00017 0.00002 0.00006 D17 0.00089 -0.00002 0.00014 -0.00035 -0.00021 0.00068 D18 -3.13921 -0.00001 -0.00015 -0.00028 -0.00042 -3.13964 D19 3.14051 0.00000 -0.00011 -0.00002 -0.00013 3.14038 D20 0.00041 0.00000 -0.00039 0.00005 -0.00034 0.00007 D21 -0.00025 0.00001 -0.00011 0.00036 0.00025 0.00000 D22 -3.12201 0.00000 -0.00024 -0.00005 -0.00029 -3.12230 D23 3.13991 0.00001 0.00017 0.00029 0.00045 3.14036 D24 0.01814 -0.00001 0.00004 -0.00012 -0.00008 0.01806 D25 1.69868 -0.00004 -0.01048 -0.01292 -0.02341 1.67527 D26 -1.46302 -0.00002 -0.01034 -0.01251 -0.02287 -1.48588 D27 -0.13396 0.00009 0.00563 0.01558 0.02118 -0.11278 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.027300 0.001800 NO RMS Displacement 0.008784 0.001200 NO Predicted change in Energy=-2.180656D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 21:25:55 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451496 0.524107 -0.141470 2 6 0 0.092705 0.766423 1.192550 3 6 0 0.859010 0.186397 2.221250 4 6 0 1.962072 -0.618206 1.878551 5 6 0 2.263045 -0.818230 0.523150 6 7 0 1.520202 -0.256422 -0.474098 7 1 0 0.602480 0.356490 3.262659 8 1 0 -0.116991 0.953566 -0.959587 9 1 0 -0.765523 1.392263 1.413617 10 1 0 2.578058 -1.084466 2.640300 11 1 0 3.104298 -1.433506 0.222234 12 47 0 2.016328 -0.633509 -2.616552 13 47 0 1.831071 -1.933585 -5.033268 14 47 0 3.586007 0.149605 -4.815089 15 47 0 5.371011 2.216185 -5.371636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402519 0.000000 3 C 2.421273 1.407791 0.000000 4 C 2.768972 2.425351 1.407685 0.000000 5 C 2.350596 2.769404 2.421598 1.402750 0.000000 6 N 1.364551 2.421090 2.810368 2.420971 1.364533 7 H 3.411596 2.171005 1.085942 2.171238 3.412089 8 H 1.084863 2.170413 3.414506 3.853311 3.316979 9 H 2.157111 1.084943 2.178414 3.420223 3.853756 10 H 3.853313 3.420343 2.178491 1.084941 2.156952 11 H 3.316909 3.853685 3.414889 2.170893 1.084813 12 Ag 3.148778 4.491035 5.041424 4.495456 3.154793 13 Ag 5.645632 7.005197 7.620188 7.037090 5.683696 14 Ag 5.639869 6.976772 7.546386 6.930477 5.584239 15 Ag 7.376950 8.546980 9.062567 8.498226 7.322269 6 7 8 9 10 6 N 0.000000 7 H 3.896309 0.000000 8 H 2.092886 4.324523 0.000000 9 H 3.392074 2.522541 2.499029 0.000000 10 H 3.391784 2.523210 4.937211 4.338026 0.000000 11 H 2.092789 4.325200 4.179894 4.937598 2.499160 12 Ag 2.231242 6.127330 3.132953 5.299501 5.305977 13 Ag 4.867807 8.693462 5.359615 7.704927 7.756458 14 Ag 4.824583 8.613608 5.405871 7.699142 7.623760 15 Ag 6.702864 10.037350 7.153919 9.185617 9.104175 11 12 13 14 15 11 H 0.000000 12 Ag 3.143625 0.000000 13 Ag 5.430607 2.750461 0.000000 14 Ag 5.302160 2.812601 2.732597 0.000000 15 Ag 7.053341 5.192797 5.465003 2.786886 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3619355 0.1503131 0.1102425 Leave Link 202 at Sun Jun 8 21:25:56 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 863.0221906978 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 21:25:57 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2514 LenP2D= 11251. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 164350 NUsed= 168701 NTot= 168717 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 21:26:05 2008, MaxMem= 6291456 cpu: 7.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 21:26:05 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6070.16055971458 Leave Link 401 at Sun Jun 8 21:26:29 2008, MaxMem= 6291456 cpu: 23.5 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168700 words used for storage of precomputed grid. IEnd= 270653 IEndB= 270653 NGot= 6291456 MDV= 6063204 LenX= 6063204 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229043612423 DIIS: error= 4.89D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229043612423 IErMin= 1 ErrMin= 4.89D-04 ErrMax= 4.89D-04 EMaxC= 1.00D-01 BMatC= 8.29D-05 BMatP= 8.29D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.89D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.09D-05 MaxDP=1.43D-03 OVMax= 2.12D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.09D-05 CP: 1.00D+00 E= -831.229095904777 Delta-E= -0.000052292355 Rises=F Damp=F DIIS: error= 7.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229095904777 IErMin= 2 ErrMin= 7.19D-05 ErrMax= 7.19D-05 EMaxC= 1.00D-01 BMatC= 9.80D-07 BMatP= 8.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.805D-01 0.108D+01 Coeff: -0.805D-01 0.108D+01 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=2.21D-04 DE=-5.23D-05 OVMax= 3.56D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.92D-06 CP: 1.00D+00 1.09D+00 E= -831.229096450429 Delta-E= -0.000000545652 Rises=F Damp=F DIIS: error= 4.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229096450429 IErMin= 3 ErrMin= 4.05D-05 ErrMax= 4.05D-05 EMaxC= 1.00D-01 BMatC= 5.18D-07 BMatP= 9.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-01 0.541D+00 0.504D+00 Coeff: -0.450D-01 0.541D+00 0.504D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.82D-06 MaxDP=1.27D-04 DE=-5.46D-07 OVMax= 2.17D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.16D-06 CP: 1.00D+00 1.09D+00 7.63D-01 E= -831.229096588468 Delta-E= -0.000000138039 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229096588468 IErMin= 4 ErrMin= 2.11D-05 ErrMax= 2.11D-05 EMaxC= 1.00D-01 BMatC= 7.76D-08 BMatP= 5.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.643D-02 0.618D-01 0.281D+00 0.663D+00 Coeff: -0.643D-02 0.618D-01 0.281D+00 0.663D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=3.59D-05 DE=-1.38D-07 OVMax= 9.40D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.11D-06 CP: 1.00D+00 1.09D+00 7.86D-01 6.91D-01 E= -831.229096611886 Delta-E= -0.000000023418 Rises=F Damp=F DIIS: error= 4.81D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229096611886 IErMin= 5 ErrMin= 4.81D-06 ErrMax= 4.81D-06 EMaxC= 1.00D-01 BMatC= 6.57D-09 BMatP= 7.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.876D-03 0.791D-03 0.119D+00 0.355D+00 0.526D+00 Coeff: -0.876D-03 0.791D-03 0.119D+00 0.355D+00 0.526D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.59D-07 MaxDP=1.38D-05 DE=-2.34D-08 OVMax= 2.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.10D-07 CP: 1.00D+00 1.09D+00 7.98D-01 7.35D-01 7.38D-01 E= -831.229096614138 Delta-E= -0.000000002251 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229096614138 IErMin= 6 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 5.28D-10 BMatP= 6.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.681D-03-0.106D-01 0.906D-02 0.603D-01 0.245D+00 0.695D+00 Coeff: 0.681D-03-0.106D-01 0.906D-02 0.603D-01 0.245D+00 0.695D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=3.60D-06 DE=-2.25D-09 OVMax= 5.56D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 1.00D+00 1.09D+00 8.06D-01 7.41D-01 7.26D-01 CP: 8.33D-01 E= -831.229096614584 Delta-E= -0.000000000446 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.229096614584 IErMin= 7 ErrMin= 1.81D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 2.77D-11 BMatP= 5.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-03-0.442D-02-0.242D-02 0.599D-02 0.736D-01 0.291D+00 Coeff-Com: 0.636D+00 Coeff: 0.319D-03-0.442D-02-0.242D-02 0.599D-02 0.736D-01 0.291D+00 Coeff: 0.636D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.58D-08 MaxDP=1.05D-06 DE=-4.46D-10 OVMax= 2.54D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.51D-08 CP: 1.00D+00 1.09D+00 8.05D-01 7.42D-01 7.48D-01 CP: 8.22D-01 7.28D-01 E= -831.229096613738 Delta-E= 0.000000000847 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -831.229096614584 IErMin= 8 ErrMin= 1.33D-07 ErrMax= 1.33D-07 EMaxC= 1.00D-01 BMatC= 7.01D-12 BMatP= 2.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-03-0.213D-02-0.207D-02 0.140D-03 0.302D-01 0.140D+00 Coeff-Com: 0.396D+00 0.438D+00 Coeff: 0.160D-03-0.213D-02-0.207D-02 0.140D-03 0.302D-01 0.140D+00 Coeff: 0.396D+00 0.438D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=4.44D-07 DE= 8.47D-10 OVMax= 6.17D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 1.09D+00 8.05D-01 7.42D-01 7.50D-01 CP: 8.26D-01 7.24D-01 9.03D-01 E= -831.229096614124 Delta-E= -0.000000000387 Rises=F Damp=F DIIS: error= 4.22D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -831.229096614584 IErMin= 9 ErrMin= 4.22D-08 ErrMax= 4.22D-08 EMaxC= 1.00D-01 BMatC= 6.93D-13 BMatP= 7.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-05 0.147D-03-0.466D-03-0.170D-02-0.602D-02-0.662D-02 Coeff-Com: 0.319D-01 0.238D+00 0.744D+00 Coeff: -0.598D-05 0.147D-03-0.466D-03-0.170D-02-0.602D-02-0.662D-02 Coeff: 0.319D-01 0.238D+00 0.744D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.42D-09 MaxDP=1.75D-07 DE=-3.87D-10 OVMax= 2.24D-07 SCF Done: E(UB+HF-LYP) = -831.229096614 A.U. after 9 cycles Convg = 0.5418D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627975969765D+02 PE=-3.539493930151D+03 EE= 1.382445045862D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 21:32:56 2008, MaxMem= 6291456 cpu: 385.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2514 LenP2D= 11251. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 21:33:07 2008, MaxMem= 6291456 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 21:33:07 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 21:34:26 2008, MaxMem= 6291456 cpu: 78.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.92818570D+00 2.51590771D-01-4.82298782D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009828 -0.000014692 0.000048195 2 6 0.000040665 -0.000014064 0.000081973 3 6 -0.000067029 0.000068806 0.000014870 4 6 0.000094261 -0.000104074 -0.000071174 5 6 -0.000136630 0.000141408 -0.000032160 6 7 0.000057944 -0.000065202 0.000030805 7 1 0.000033730 -0.000017993 0.000006851 8 1 -0.000016490 0.000028436 0.000019224 9 1 0.000004075 0.000011743 -0.000042015 10 1 0.000001753 0.000013451 0.000003788 11 1 0.000021843 -0.000031493 0.000029516 12 47 0.000030645 0.000002019 0.000005138 13 47 0.000040904 -0.000027007 -0.000081361 14 47 -0.000094144 0.000056941 0.000019721 15 47 -0.000001699 -0.000048278 -0.000033372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141408 RMS 0.000053133 Leave Link 716 at Sun Jun 8 21:34:26 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000128552 RMS 0.000038221 Search for a local minimum. Step number 24 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Trust test= 1.28D+00 RLast= 3.96D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00084 0.00226 0.00816 0.01661 0.01986 Eigenvalues --- 0.01996 0.02024 0.02031 0.02038 0.02107 Eigenvalues --- 0.02132 0.02781 0.04602 0.06503 0.07068 Eigenvalues --- 0.07977 0.10310 0.11687 0.15620 0.15999 Eigenvalues --- 0.16012 0.16050 0.16962 0.18022 0.21982 Eigenvalues --- 0.22069 0.24110 0.27307 0.35298 0.35379 Eigenvalues --- 0.35402 0.35425 0.35471 0.41350 0.42081 Eigenvalues --- 0.43917 0.45564 0.50269 0.543711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.13211312D-07. Quartic linear search produced a step of 0.31541. Iteration 1 RMS(Cart)= 0.00824900 RMS(Int)= 0.00002105 Iteration 2 RMS(Cart)= 0.00002691 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65038 0.00001 0.00013 -0.00001 0.00012 2.65050 R2 2.57863 0.00005 -0.00024 0.00010 -0.00014 2.57849 R3 2.05009 0.00001 0.00001 0.00001 0.00003 2.05012 R4 2.66034 -0.00004 -0.00010 -0.00003 -0.00013 2.66021 R5 2.05025 0.00000 -0.00001 0.00000 -0.00001 2.05024 R6 2.66014 0.00005 0.00012 0.00007 0.00018 2.66032 R7 2.05213 0.00000 0.00001 -0.00001 -0.00001 2.05213 R8 2.65081 -0.00005 -0.00017 -0.00003 -0.00020 2.65062 R9 2.05024 -0.00001 0.00001 -0.00001 -0.00001 2.05024 R10 2.57859 -0.00008 0.00036 -0.00016 0.00020 2.57880 R11 2.05000 0.00002 -0.00004 0.00005 0.00002 2.05002 R12 4.21644 0.00008 -0.00061 0.00060 -0.00001 4.21643 R13 5.19762 0.00008 0.00024 0.00088 0.00113 5.19875 R14 5.31505 0.00001 0.00016 0.00045 0.00061 5.31566 R15 5.16386 -0.00004 0.00010 -0.00056 -0.00047 5.16339 R16 5.26645 -0.00002 -0.00006 -0.00057 -0.00063 5.26583 A1 2.13062 0.00003 0.00001 0.00008 0.00009 2.13071 A2 2.11162 -0.00004 -0.00006 -0.00014 -0.00020 2.11142 A3 2.04094 0.00001 0.00005 0.00006 0.00011 2.04105 A4 2.07670 0.00000 -0.00006 0.00006 0.00000 2.07669 A5 2.08959 -0.00006 0.00010 -0.00032 -0.00022 2.08937 A6 2.11690 0.00005 -0.00003 0.00026 0.00023 2.11712 A7 2.07618 -0.00004 0.00008 -0.00013 -0.00005 2.07613 A8 2.10323 0.00005 0.00001 0.00017 0.00018 2.10341 A9 2.10377 -0.00001 -0.00008 -0.00005 -0.00013 2.10364 A10 2.07700 0.00000 0.00002 0.00000 0.00003 2.07703 A11 2.11719 -0.00002 -0.00010 -0.00005 -0.00015 2.11704 A12 2.08899 0.00002 0.00008 0.00005 0.00013 2.08912 A13 2.13017 0.00007 -0.00013 0.00019 0.00005 2.13022 A14 2.11214 -0.00008 0.00033 -0.00038 -0.00005 2.11210 A15 2.04088 0.00001 -0.00020 0.00019 -0.00001 2.04087 A16 2.07570 -0.00007 0.00009 -0.00020 -0.00011 2.07559 A17 2.10004 0.00005 0.00004 0.00043 0.00047 2.10051 A18 2.10729 0.00001 -0.00012 -0.00023 -0.00036 2.10693 A19 2.54563 0.00003 0.00002 0.00129 0.00127 2.54689 A20 2.37463 0.00007 0.00012 -0.00086 -0.00074 2.37390 A21 2.71567 -0.00007 -0.00019 -0.00084 -0.00103 2.71463 A22 3.15393 0.00013 0.00060 0.00031 0.00092 3.15485 A23 2.97158 -0.00006 0.00107 -0.00302 -0.00197 2.96961 A24 2.21983 0.00004 -0.00143 0.00304 0.00159 2.22142 D1 0.00006 -0.00001 -0.00002 -0.00010 -0.00012 -0.00006 D2 -3.14013 -0.00001 -0.00005 -0.00009 -0.00013 -3.14026 D3 3.14010 0.00001 0.00005 0.00008 0.00012 3.14022 D4 -0.00009 0.00001 0.00003 0.00008 0.00011 0.00002 D5 -0.00037 0.00000 -0.00003 0.00000 -0.00004 -0.00041 D6 3.12201 0.00001 0.00013 0.00001 0.00014 3.12215 D7 -3.14047 -0.00001 -0.00010 -0.00017 -0.00027 -3.14074 D8 -0.01809 0.00000 0.00007 -0.00016 -0.00009 -0.01818 D9 0.00061 0.00000 0.00004 0.00005 0.00008 0.00070 D10 -3.14009 0.00000 0.00001 0.00009 0.00010 -3.13999 D11 3.14078 0.00000 0.00006 0.00004 0.00010 3.14088 D12 0.00008 0.00000 0.00003 0.00008 0.00011 0.00020 D13 -0.00096 0.00001 0.00001 0.00009 0.00010 -0.00086 D14 -3.14064 -0.00001 -0.00002 -0.00011 -0.00013 -3.14077 D15 3.13974 0.00001 0.00003 0.00005 0.00008 3.13982 D16 0.00006 0.00000 0.00001 -0.00016 -0.00015 -0.00009 D17 0.00068 -0.00001 -0.00007 -0.00020 -0.00027 0.00041 D18 -3.13964 0.00000 -0.00013 -0.00002 -0.00016 -3.13979 D19 3.14038 0.00000 -0.00004 0.00000 -0.00004 3.14035 D20 0.00007 0.00001 -0.00011 0.00018 0.00007 0.00014 D21 0.00000 0.00001 0.00008 0.00015 0.00023 0.00023 D22 -3.12230 -0.00001 -0.00009 0.00013 0.00004 -3.12226 D23 3.14036 0.00000 0.00014 -0.00002 0.00013 3.14049 D24 0.01806 -0.00002 -0.00003 -0.00004 -0.00006 0.01800 D25 1.67527 -0.00001 -0.00738 -0.00824 -0.01562 1.65965 D26 -1.48588 0.00000 -0.00721 -0.00822 -0.01544 -1.50132 D27 -0.11278 0.00006 0.00668 0.00062 0.00730 -0.10548 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.028971 0.001800 NO RMS Displacement 0.008252 0.001200 NO Predicted change in Energy=-5.485447D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 21:34:28 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456769 0.527030 -0.142456 2 6 0 0.096184 0.770612 1.190917 3 6 0 0.857648 0.186932 2.221049 4 6 0 1.957965 -0.622460 1.880406 5 6 0 2.261032 -0.823258 0.525693 6 7 0 1.522694 -0.258001 -0.473098 7 1 0 0.599744 0.357707 3.262002 8 1 0 -0.108108 0.959426 -0.961545 9 1 0 -0.759743 1.400259 1.410073 10 1 0 2.570239 -1.091514 2.643426 11 1 0 3.100322 -1.442029 0.226437 12 47 0 2.022554 -0.637013 -2.614340 13 47 0 1.840027 -1.941324 -5.029662 14 47 0 3.582264 0.152840 -4.817969 15 47 0 5.355680 2.227904 -5.378320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402582 0.000000 3 C 2.421265 1.407723 0.000000 4 C 2.768915 2.425340 1.407782 0.000000 5 C 2.350546 2.769388 2.421611 1.402646 0.000000 6 N 1.364476 2.421141 2.810459 2.421007 1.364640 7 H 3.411664 2.171050 1.085939 2.171244 3.412029 8 H 1.084877 2.170363 3.414430 3.853272 3.317026 9 H 2.157030 1.084940 2.178485 3.420313 3.853730 10 H 3.853255 3.420270 2.178484 1.084938 2.156933 11 H 3.316873 3.853680 3.414905 2.170780 1.084822 12 Ag 3.149109 4.491357 5.041515 4.495233 3.154579 13 Ag 5.647208 7.006510 7.620193 7.035791 5.682366 14 Ag 5.636414 6.974318 7.548011 6.935969 5.590452 15 Ag 7.369300 8.540543 9.063568 8.506359 7.331017 6 7 8 9 10 6 N 0.000000 7 H 3.896397 0.000000 8 H 2.092899 4.324520 0.000000 9 H 3.392002 2.522847 2.498706 0.000000 10 H 3.391875 2.523040 4.937177 4.338072 0.000000 11 H 2.092888 4.325113 4.179989 4.937580 2.499137 12 Ag 2.231239 6.127418 3.133699 5.299769 5.305716 13 Ag 4.867910 8.693419 5.362757 7.706826 7.754461 14 Ag 4.825818 8.615297 5.398281 7.693997 7.631843 15 Ag 6.703186 10.038513 7.139323 9.174186 9.117326 11 12 13 14 15 11 H 0.000000 12 Ag 3.143190 0.000000 13 Ag 5.428094 2.751059 0.000000 14 Ag 5.312429 2.812925 2.732348 0.000000 15 Ag 7.068829 5.192019 5.464782 2.786555 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3620219 0.1502814 0.1102367 Leave Link 202 at Sun Jun 8 21:34:30 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 862.9964565956 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 21:34:31 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2513 LenP2D= 11249. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 164350 NUsed= 168701 NTot= 168717 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 21:34:38 2008, MaxMem= 6291456 cpu: 7.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 21:34:39 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6070.18019503379 Leave Link 401 at Sun Jun 8 21:35:02 2008, MaxMem= 6291456 cpu: 23.5 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168700 words used for storage of precomputed grid. IEnd= 270653 IEndB= 270653 NGot= 6291456 MDV= 6063204 LenX= 6063204 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229051074614 DIIS: error= 5.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229051074614 IErMin= 1 ErrMin= 5.29D-04 ErrMax= 5.29D-04 EMaxC= 1.00D-01 BMatC= 6.53D-05 BMatP= 6.53D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.46D-05 MaxDP=1.34D-03 OVMax= 2.25D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.46D-05 CP: 1.00D+00 E= -831.229096680994 Delta-E= -0.000045606380 Rises=F Damp=F DIIS: error= 7.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229096680994 IErMin= 2 ErrMin= 7.80D-05 ErrMax= 7.80D-05 EMaxC= 1.00D-01 BMatC= 8.63D-07 BMatP= 6.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.904D-01 0.109D+01 Coeff: -0.904D-01 0.109D+01 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.78D-04 DE=-4.56D-05 OVMax= 3.16D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.59D-06 CP: 1.00D+00 1.09D+00 E= -831.229097312765 Delta-E= -0.000000631771 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229097312765 IErMin= 3 ErrMin= 2.50D-05 ErrMax= 2.50D-05 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 8.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-01 0.360D+00 0.673D+00 Coeff: -0.336D-01 0.360D+00 0.673D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=9.36D-05 DE=-6.32D-07 OVMax= 1.07D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.30D-06 CP: 1.00D+00 1.10D+00 8.32D-01 E= -831.229097343627 Delta-E= -0.000000030862 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229097343627 IErMin= 4 ErrMin= 1.71D-05 ErrMax= 1.71D-05 EMaxC= 1.00D-01 BMatC= 6.55D-08 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-02 0.549D-01 0.403D+00 0.548D+00 Coeff: -0.648D-02 0.549D-01 0.403D+00 0.548D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=3.75D-05 DE=-3.09D-08 OVMax= 5.95D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.62D-07 CP: 1.00D+00 1.10D+00 8.43D-01 7.14D-01 E= -831.229097362092 Delta-E= -0.000000018465 Rises=F Damp=F DIIS: error= 3.70D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229097362092 IErMin= 5 ErrMin= 3.70D-06 ErrMax= 3.70D-06 EMaxC= 1.00D-01 BMatC= 3.20D-09 BMatP= 6.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.918D-03 0.170D-02 0.146D+00 0.262D+00 0.591D+00 Coeff: -0.918D-03 0.170D-02 0.146D+00 0.262D+00 0.591D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.04D-07 MaxDP=9.66D-06 DE=-1.85D-08 OVMax= 1.98D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.01D-07 CP: 1.00D+00 1.10D+00 8.60D-01 7.23D-01 7.37D-01 E= -831.229097363052 Delta-E= -0.000000000960 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229097363052 IErMin= 6 ErrMin= 1.72D-06 ErrMax= 1.72D-06 EMaxC= 1.00D-01 BMatC= 9.95D-10 BMatP= 3.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.671D-03-0.999D-02 0.158D-01 0.621D-01 0.381D+00 0.551D+00 Coeff: 0.671D-03-0.999D-02 0.158D-01 0.621D-01 0.381D+00 0.551D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=4.08D-06 DE=-9.60D-10 OVMax= 7.27D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 1.10D+00 8.65D-01 7.21D-01 7.73D-01 CP: 7.62D-01 E= -831.229097363636 Delta-E= -0.000000000584 Rises=F Damp=F DIIS: error= 3.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.229097363636 IErMin= 7 ErrMin= 3.53D-07 ErrMax= 3.53D-07 EMaxC= 1.00D-01 BMatC= 6.00D-11 BMatP= 9.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-03-0.542D-02-0.195D-02 0.142D-01 0.160D+00 0.292D+00 Coeff-Com: 0.540D+00 Coeff: 0.414D-03-0.542D-02-0.195D-02 0.142D-01 0.160D+00 0.292D+00 Coeff: 0.540D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.28D-08 MaxDP=1.15D-06 DE=-5.84D-10 OVMax= 2.84D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.47D-08 CP: 1.00D+00 1.10D+00 8.64D-01 7.27D-01 7.95D-01 CP: 7.37D-01 7.09D-01 E= -831.229097363451 Delta-E= 0.000000000185 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -831.229097363636 IErMin= 8 ErrMin= 1.85D-07 ErrMax= 1.85D-07 EMaxC= 1.00D-01 BMatC= 1.68D-11 BMatP= 6.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.254D-02-0.347D-02 0.195D-02 0.645D-01 0.136D+00 Coeff-Com: 0.369D+00 0.434D+00 Coeff: 0.206D-03-0.254D-02-0.347D-02 0.195D-02 0.645D-01 0.136D+00 Coeff: 0.369D+00 0.434D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=4.76D-07 DE= 1.85D-10 OVMax= 7.93D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 1.54D-08 CP: 1.00D+00 1.10D+00 8.64D-01 7.29D-01 7.97D-01 CP: 7.39D-01 7.17D-01 8.24D-01 E= -831.229097363531 Delta-E= -0.000000000081 Rises=F Damp=F DIIS: error= 2.71D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -831.229097363636 IErMin= 9 ErrMin= 2.71D-08 ErrMax= 2.71D-08 EMaxC= 1.00D-01 BMatC= 2.89D-13 BMatP= 1.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-04 0.608D-03-0.169D-03-0.248D-02-0.207D-01-0.323D-01 Coeff-Com: -0.340D-01 0.689D-01 0.102D+01 Coeff: -0.420D-04 0.608D-03-0.169D-03-0.248D-02-0.207D-01-0.323D-01 Coeff: -0.340D-01 0.689D-01 0.102D+01 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.95D-09 MaxDP=5.02D-07 DE=-8.09D-11 OVMax= 4.78D-07 SCF Done: E(UB+HF-LYP) = -831.229097364 A.U. after 9 cycles Convg = 0.7950D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627975096669D+02 PE=-3.539442545891D+03 EE= 1.382419482265D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 21:41:31 2008, MaxMem= 6291456 cpu: 386.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2513 LenP2D= 11249. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 21:41:42 2008, MaxMem= 6291456 cpu: 11.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 21:41:42 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 21:43:01 2008, MaxMem= 6291456 cpu: 78.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.92470175D+00 2.53609397D-01-4.82403855D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046483 0.000031579 0.000054721 2 6 0.000033340 -0.000011323 0.000022530 3 6 -0.000010290 0.000014558 0.000021086 4 6 0.000038296 -0.000037702 0.000001562 5 6 -0.000144266 0.000121254 -0.000116275 6 7 0.000146064 -0.000110457 0.000089769 7 1 0.000023798 -0.000008398 0.000004862 8 1 -0.000009311 0.000008655 0.000012888 9 1 0.000004333 0.000007595 -0.000020582 10 1 0.000008541 0.000004616 -0.000004105 11 1 0.000015115 -0.000025826 0.000025188 12 47 -0.000007631 0.000020580 -0.000049948 13 47 0.000035436 -0.000028363 -0.000051695 14 47 -0.000097611 0.000049881 0.000045098 15 47 0.000010670 -0.000036651 -0.000035101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146064 RMS 0.000053699 Leave Link 716 at Sun Jun 8 21:43:01 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138898 RMS 0.000035993 Search for a local minimum. Step number 25 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Trust test= 1.37D+00 RLast= 2.34D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00088 0.00168 0.00822 0.01648 0.01987 Eigenvalues --- 0.01997 0.02024 0.02031 0.02039 0.02107 Eigenvalues --- 0.02132 0.02772 0.04564 0.06478 0.07079 Eigenvalues --- 0.07893 0.10101 0.12500 0.15489 0.15999 Eigenvalues --- 0.16008 0.16053 0.16392 0.17626 0.21977 Eigenvalues --- 0.22068 0.23780 0.25629 0.35298 0.35349 Eigenvalues --- 0.35402 0.35424 0.35442 0.41324 0.42070 Eigenvalues --- 0.44864 0.45761 0.49930 0.543411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.39127122D-07. Quartic linear search produced a step of 0.58380. Iteration 1 RMS(Cart)= 0.00374417 RMS(Int)= 0.00000547 Iteration 2 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65050 -0.00001 0.00007 -0.00003 0.00004 2.65054 R2 2.57849 0.00007 -0.00008 0.00010 0.00002 2.57850 R3 2.05012 0.00000 0.00002 0.00000 0.00002 2.05014 R4 2.66021 -0.00001 -0.00008 0.00000 -0.00007 2.66014 R5 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R6 2.66032 0.00000 0.00011 -0.00001 0.00010 2.66042 R7 2.05213 0.00000 0.00000 0.00000 -0.00001 2.05212 R8 2.65062 0.00001 -0.00011 0.00003 -0.00008 2.65053 R9 2.05024 0.00000 0.00000 -0.00001 -0.00001 2.05022 R10 2.57880 -0.00013 0.00012 -0.00018 -0.00006 2.57873 R11 2.05002 0.00002 0.00001 0.00002 0.00004 2.05005 R12 4.21643 0.00007 0.00000 0.00046 0.00045 4.21688 R13 5.19875 0.00004 0.00066 0.00050 0.00116 5.19990 R14 5.31566 -0.00002 0.00036 -0.00034 0.00001 5.31567 R15 5.16339 -0.00002 -0.00027 -0.00012 -0.00040 5.16299 R16 5.26583 -0.00001 -0.00037 0.00005 -0.00032 5.26551 A1 2.13071 0.00002 0.00005 0.00005 0.00010 2.13081 A2 2.11142 -0.00002 -0.00012 -0.00006 -0.00017 2.11125 A3 2.04105 0.00000 0.00006 0.00001 0.00007 2.04112 A4 2.07669 0.00001 0.00000 0.00003 0.00003 2.07672 A5 2.08937 -0.00004 -0.00013 -0.00014 -0.00027 2.08910 A6 2.11712 0.00003 0.00013 0.00010 0.00024 2.11736 A7 2.07613 -0.00003 -0.00003 -0.00008 -0.00011 2.07602 A8 2.10341 0.00003 0.00011 0.00008 0.00018 2.10360 A9 2.10364 0.00000 -0.00008 0.00000 -0.00008 2.10357 A10 2.07703 0.00000 0.00002 0.00000 0.00002 2.07705 A11 2.11704 -0.00001 -0.00009 0.00000 -0.00009 2.11694 A12 2.08912 0.00000 0.00007 0.00000 0.00007 2.08919 A13 2.13022 0.00005 0.00003 0.00012 0.00015 2.13036 A14 2.11210 -0.00007 -0.00003 -0.00021 -0.00023 2.11186 A15 2.04087 0.00001 0.00000 0.00009 0.00009 2.04096 A16 2.07559 -0.00005 -0.00007 -0.00012 -0.00019 2.07540 A17 2.10051 0.00000 0.00028 -0.00034 -0.00006 2.10045 A18 2.10693 0.00005 -0.00021 0.00047 0.00026 2.10718 A19 2.54689 0.00001 0.00074 -0.00037 0.00036 2.54725 A20 2.37390 0.00007 -0.00043 0.00080 0.00036 2.37426 A21 2.71463 -0.00006 -0.00060 0.00004 -0.00057 2.71406 A22 3.15485 0.00014 0.00053 0.00134 0.00188 3.15673 A23 2.96961 -0.00007 -0.00115 0.00133 0.00017 2.96978 A24 2.22142 0.00006 0.00093 -0.00181 -0.00088 2.22054 D1 -0.00006 0.00000 -0.00007 -0.00002 -0.00009 -0.00015 D2 -3.14026 0.00000 -0.00008 -0.00005 -0.00013 -3.14040 D3 3.14022 0.00000 0.00007 0.00004 0.00012 3.14034 D4 0.00002 0.00000 0.00006 0.00001 0.00008 0.00010 D5 -0.00041 0.00000 -0.00002 0.00000 -0.00002 -0.00042 D6 3.12215 0.00001 0.00008 0.00048 0.00056 3.12272 D7 -3.14074 0.00000 -0.00016 -0.00006 -0.00022 -3.14096 D8 -0.01818 0.00001 -0.00005 0.00042 0.00036 -0.01782 D9 0.00070 0.00000 0.00005 0.00002 0.00007 0.00077 D10 -3.13999 0.00000 0.00006 -0.00004 0.00002 -3.13996 D11 3.14088 0.00000 0.00006 0.00005 0.00011 3.14099 D12 0.00020 0.00000 0.00007 -0.00001 0.00006 0.00026 D13 -0.00086 0.00000 0.00006 -0.00001 0.00005 -0.00081 D14 -3.14077 0.00000 -0.00008 -0.00009 -0.00017 -3.14094 D15 3.13982 0.00000 0.00005 0.00005 0.00010 3.13992 D16 -0.00009 0.00000 -0.00009 -0.00003 -0.00012 -0.00021 D17 0.00041 0.00000 -0.00016 -0.00001 -0.00017 0.00024 D18 -3.13979 0.00000 -0.00009 0.00001 -0.00008 -3.13988 D19 3.14035 0.00000 -0.00002 0.00007 0.00005 3.14040 D20 0.00014 0.00000 0.00004 0.00009 0.00013 0.00028 D21 0.00023 0.00000 0.00014 0.00001 0.00015 0.00038 D22 -3.12226 -0.00001 0.00003 -0.00046 -0.00043 -3.12269 D23 3.14049 0.00000 0.00007 -0.00001 0.00007 3.14055 D24 0.01800 -0.00001 -0.00004 -0.00047 -0.00051 0.01749 D25 1.65965 0.00001 -0.00912 -0.00014 -0.00926 1.65039 D26 -1.50132 0.00002 -0.00901 0.00033 -0.00868 -1.51000 D27 -0.10548 0.00005 0.00426 0.00370 0.00797 -0.09751 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.011132 0.001800 NO RMS Displacement 0.003744 0.001200 NO Predicted change in Energy=-3.182224D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 21:43:04 2008, MaxMem= 6291456 cpu: 2.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459331 0.527489 -0.143050 2 6 0 0.097821 0.772322 1.189869 3 6 0 0.856994 0.187573 2.221034 4 6 0 1.956132 -0.624081 1.881750 5 6 0 2.260238 -0.825844 0.527460 6 7 0 1.524087 -0.259687 -0.472390 7 1 0 0.598452 0.359160 3.261690 8 1 0 -0.103881 0.960855 -0.962787 9 1 0 -0.757106 1.403820 1.407593 10 1 0 2.566753 -1.093910 2.645609 11 1 0 3.098754 -1.446324 0.229508 12 47 0 2.025871 -0.639511 -2.613288 13 47 0 1.843060 -1.943352 -5.029539 14 47 0 3.578976 0.155954 -4.819572 15 47 0 5.349790 2.232647 -5.381275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402606 0.000000 3 C 2.421274 1.407685 0.000000 4 C 2.768816 2.425275 1.407835 0.000000 5 C 2.350396 2.769290 2.421631 1.402601 0.000000 6 N 1.364484 2.421236 2.810620 2.421037 1.364607 7 H 3.411736 2.171124 1.085934 2.171242 3.412006 8 H 1.084888 2.170289 3.414375 3.853189 3.316954 9 H 2.156888 1.084939 2.178591 3.420360 3.853621 10 H 3.853152 3.420179 2.178472 1.084932 2.156934 11 H 3.316820 3.853606 3.414862 2.170616 1.084841 12 Ag 3.149288 4.491620 5.041925 4.495606 3.154988 13 Ag 5.647791 7.007266 7.621284 7.036987 5.683582 14 Ag 5.633834 6.972211 7.548530 6.939005 5.594082 15 Ag 7.366353 8.537895 9.064360 8.510543 7.335724 6 7 8 9 10 6 N 0.000000 7 H 3.896554 0.000000 8 H 2.092962 4.324525 0.000000 9 H 3.391965 2.523198 2.498323 0.000000 10 H 3.391902 2.522930 4.937090 4.338130 0.000000 11 H 2.092928 4.324975 4.180066 4.937495 2.498952 12 Ag 2.231479 6.127825 3.133874 5.299777 5.306131 13 Ag 4.868684 8.694545 5.363159 7.707210 7.755848 14 Ag 4.826315 8.615777 5.393152 7.690016 7.636470 15 Ag 6.704094 10.039224 7.133233 9.168961 9.123713 11 12 13 14 15 11 H 0.000000 12 Ag 3.143806 0.000000 13 Ag 5.429677 2.751671 0.000000 14 Ag 5.318940 2.812932 2.732137 0.000000 15 Ag 7.076926 5.192252 5.464416 2.786386 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3620390 0.1502542 0.1102232 Leave Link 202 at Sun Jun 8 21:43:05 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 862.9585306206 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 21:43:06 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2513 LenP2D= 11250. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 164350 NUsed= 168701 NTot= 168717 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 21:43:13 2008, MaxMem= 6291456 cpu: 7.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 21:43:14 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Leave Link 401 at Sun Jun 8 21:43:15 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168700 words used for storage of precomputed grid. IEnd= 270653 IEndB= 270653 NGot= 6291456 MDV= 6063204 LenX= 6063204 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229088199300 DIIS: error= 2.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229088199300 IErMin= 1 ErrMin= 2.20D-04 ErrMax= 2.20D-04 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 1.46D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.06D-05 MaxDP=6.22D-04 OVMax= 9.48D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.06D-05 CP: 1.00D+00 E= -831.229097700887 Delta-E= -0.000009501586 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229097700887 IErMin= 2 ErrMin= 3.25D-05 ErrMax= 3.25D-05 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 1.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.825D-01 0.108D+01 Coeff: -0.825D-01 0.108D+01 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.72D-06 MaxDP=9.28D-05 DE=-9.50D-06 OVMax= 1.33D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.83D-06 CP: 1.00D+00 1.09D+00 E= -831.229097806996 Delta-E= -0.000000106109 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229097806996 IErMin= 3 ErrMin= 1.78D-05 ErrMax= 1.78D-05 EMaxC= 1.00D-01 BMatC= 9.04D-08 BMatP= 1.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-01 0.524D+00 0.521D+00 Coeff: -0.447D-01 0.524D+00 0.521D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=5.78D-05 DE=-1.06D-07 OVMax= 8.61D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.32D-06 CP: 1.00D+00 1.09D+00 7.83D-01 E= -831.229097830108 Delta-E= -0.000000023112 Rises=F Damp=F DIIS: error= 8.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229097830108 IErMin= 4 ErrMin= 8.11D-06 ErrMax= 8.11D-06 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 9.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.710D-02 0.669D-01 0.289D+00 0.652D+00 Coeff: -0.710D-02 0.669D-01 0.289D+00 0.652D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.26D-07 MaxDP=1.71D-05 DE=-2.31D-08 OVMax= 3.71D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.48D-07 CP: 1.00D+00 1.10D+00 8.07D-01 6.78D-01 E= -831.229097834413 Delta-E= -0.000000004305 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229097834413 IErMin= 5 ErrMin= 2.57D-06 ErrMax= 2.57D-06 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 1.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-02 0.440D-02 0.126D+00 0.361D+00 0.509D+00 Coeff: -0.123D-02 0.440D-02 0.126D+00 0.361D+00 0.509D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=6.58D-06 DE=-4.31D-09 OVMax= 1.16D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.39D-07 CP: 1.00D+00 1.10D+00 8.14D-01 7.28D-01 7.36D-01 E= -831.229097834905 Delta-E= -0.000000000492 Rises=F Damp=F DIIS: error= 5.41D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229097834905 IErMin= 6 ErrMin= 5.41D-07 ErrMax= 5.41D-07 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 1.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.654D-03-0.101D-01 0.754D-02 0.538D-01 0.236D+00 0.712D+00 Coeff: 0.654D-03-0.101D-01 0.754D-02 0.538D-01 0.236D+00 0.712D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.77D-08 MaxDP=1.46D-06 DE=-4.92D-10 OVMax= 2.40D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.23D-08 CP: 1.00D+00 1.10D+00 8.22D-01 7.32D-01 7.40D-01 CP: 8.15D-01 E= -831.229097834715 Delta-E= 0.000000000190 Rises=F Damp=F DIIS: error= 8.86D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -831.229097834905 IErMin= 7 ErrMin= 8.86D-08 ErrMax= 8.86D-08 EMaxC= 1.00D-01 BMatC= 6.41D-12 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-03-0.478D-02-0.253D-02 0.679D-02 0.837D-01 0.324D+00 Coeff-Com: 0.592D+00 Coeff: 0.349D-03-0.478D-02-0.253D-02 0.679D-02 0.837D-01 0.324D+00 Coeff: 0.592D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=4.49D-07 DE= 1.90D-10 OVMax= 1.14D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 1.10D+00 8.22D-01 7.33D-01 7.56D-01 CP: 8.10D-01 7.32D-01 E= -831.229097835230 Delta-E= -0.000000000515 Rises=F Damp=F DIIS: error= 7.23D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.229097835230 IErMin= 8 ErrMin= 7.23D-08 ErrMax= 7.23D-08 EMaxC= 1.00D-01 BMatC= 1.68D-12 BMatP= 6.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03-0.226D-02-0.217D-02 0.158D-03 0.344D-01 0.150D+00 Coeff-Com: 0.382D+00 0.438D+00 Coeff: 0.172D-03-0.226D-02-0.217D-02 0.158D-03 0.344D-01 0.150D+00 Coeff: 0.382D+00 0.438D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.49D-09 MaxDP=2.10D-07 DE=-5.15D-10 OVMax= 3.04D-07 SCF Done: E(UB+HF-LYP) = -831.229097835 A.U. after 8 cycles Convg = 0.5493D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627975666521D+02 PE=-3.539367141192D+03 EE= 1.382381946084D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 21:49:03 2008, MaxMem= 6291456 cpu: 346.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2513 LenP2D= 11250. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 21:49:14 2008, MaxMem= 6291456 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 21:49:14 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 21:50:33 2008, MaxMem= 6291456 cpu: 78.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.92337978D+00 2.54817546D-01-4.82535591D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052078 0.000051856 0.000039646 2 6 0.000018215 -0.000004580 -0.000022944 3 6 0.000035358 -0.000021981 0.000018093 4 6 -0.000007367 0.000015878 0.000046182 5 6 -0.000079193 0.000050943 -0.000123165 6 7 0.000136759 -0.000084551 0.000087511 7 1 0.000013021 -0.000000596 0.000003230 8 1 -0.000002506 -0.000007206 0.000007474 9 1 0.000005187 0.000002227 0.000004427 10 1 0.000012595 -0.000005703 -0.000009455 11 1 0.000004225 -0.000015944 0.000011090 12 47 -0.000043799 0.000024923 -0.000062001 13 47 0.000032888 -0.000024958 -0.000016611 14 47 -0.000090488 0.000048514 0.000053208 15 47 0.000017183 -0.000028822 -0.000036684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136759 RMS 0.000045978 Leave Link 716 at Sun Jun 8 21:50:33 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000144906 RMS 0.000031562 Search for a local minimum. Step number 26 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Trust test= 1.48D+00 RLast= 1.53D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00070 0.00181 0.00839 0.01624 0.01989 Eigenvalues --- 0.02000 0.02022 0.02031 0.02040 0.02107 Eigenvalues --- 0.02133 0.02777 0.04489 0.06025 0.07097 Eigenvalues --- 0.07815 0.09326 0.11996 0.13839 0.15519 Eigenvalues --- 0.16000 0.16017 0.16056 0.18200 0.21844 Eigenvalues --- 0.22069 0.23244 0.25585 0.35295 0.35306 Eigenvalues --- 0.35402 0.35422 0.35455 0.41314 0.42038 Eigenvalues --- 0.45021 0.46582 0.48339 0.520081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.17673800D-07. Quartic linear search produced a step of 0.94142. Iteration 1 RMS(Cart)= 0.00787885 RMS(Int)= 0.00002093 Iteration 2 RMS(Cart)= 0.00002300 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65054 -0.00003 0.00004 -0.00006 -0.00001 2.65053 R2 2.57850 0.00006 0.00001 0.00011 0.00013 2.57863 R3 2.05014 0.00000 0.00002 0.00000 0.00001 2.05016 R4 2.66014 0.00001 -0.00007 0.00004 -0.00003 2.66011 R5 2.05024 0.00000 0.00000 0.00001 0.00000 2.05024 R6 2.66042 -0.00003 0.00009 -0.00004 0.00006 2.66048 R7 2.05212 0.00000 -0.00001 0.00000 -0.00001 2.05211 R8 2.65053 0.00004 -0.00008 0.00007 -0.00001 2.65052 R9 2.05022 0.00000 -0.00001 0.00000 -0.00001 2.05021 R10 2.57873 -0.00010 -0.00006 -0.00016 -0.00021 2.57852 R11 2.05005 0.00001 0.00003 0.00002 0.00005 2.05010 R12 4.21688 0.00003 0.00043 0.00024 0.00067 4.21755 R13 5.19990 0.00001 0.00109 0.00014 0.00123 5.20113 R14 5.31567 -0.00002 0.00001 -0.00043 -0.00041 5.31526 R15 5.16299 -0.00001 -0.00038 -0.00008 -0.00045 5.16254 R16 5.26551 0.00001 -0.00030 0.00008 -0.00022 5.26528 A1 2.13081 0.00000 0.00009 0.00000 0.00009 2.13090 A2 2.11125 0.00000 -0.00016 0.00001 -0.00016 2.11109 A3 2.04112 0.00000 0.00007 0.00000 0.00007 2.04119 A4 2.07672 0.00000 0.00003 0.00003 0.00005 2.07678 A5 2.08910 -0.00001 -0.00025 -0.00007 -0.00032 2.08878 A6 2.11736 0.00000 0.00022 0.00005 0.00027 2.11763 A7 2.07602 -0.00001 -0.00010 -0.00004 -0.00014 2.07588 A8 2.10360 0.00000 0.00017 0.00001 0.00019 2.10378 A9 2.10357 0.00001 -0.00007 0.00002 -0.00005 2.10352 A10 2.07705 0.00000 0.00002 -0.00001 0.00001 2.07706 A11 2.11694 0.00001 -0.00009 0.00004 -0.00005 2.11689 A12 2.08919 -0.00001 0.00007 -0.00003 0.00004 2.08923 A13 2.13036 0.00002 0.00014 0.00005 0.00019 2.13055 A14 2.11186 -0.00003 -0.00022 -0.00015 -0.00037 2.11149 A15 2.04096 0.00001 0.00008 0.00010 0.00018 2.04114 A16 2.07540 -0.00001 -0.00018 -0.00003 -0.00021 2.07519 A17 2.10045 -0.00002 -0.00006 -0.00019 -0.00025 2.10020 A18 2.10718 0.00004 0.00024 0.00023 0.00047 2.10766 A19 2.54725 0.00001 0.00034 -0.00096 -0.00063 2.54662 A20 2.37426 0.00008 0.00034 -0.00075 -0.00041 2.37385 A21 2.71406 -0.00005 -0.00054 -0.00049 -0.00103 2.71303 A22 3.15673 0.00014 0.00177 0.00088 0.00266 3.15938 A23 2.96978 -0.00008 0.00016 -0.00227 -0.00211 2.96767 A24 2.22054 0.00007 -0.00083 0.00661 0.00578 2.22632 D1 -0.00015 0.00000 -0.00009 0.00000 -0.00008 -0.00024 D2 -3.14040 0.00000 -0.00012 0.00005 -0.00007 -3.14047 D3 3.14034 0.00000 0.00011 -0.00010 0.00001 3.14035 D4 0.00010 0.00000 0.00007 -0.00005 0.00002 0.00012 D5 -0.00042 0.00000 -0.00002 0.00006 0.00005 -0.00037 D6 3.12272 0.00001 0.00053 0.00031 0.00084 3.12356 D7 -3.14096 0.00000 -0.00020 0.00016 -0.00004 -3.14100 D8 -0.01782 0.00001 0.00034 0.00041 0.00075 -0.01707 D9 0.00077 0.00000 0.00007 -0.00007 0.00000 0.00077 D10 -3.13996 0.00000 0.00002 0.00003 0.00005 -3.13991 D11 3.14099 0.00000 0.00010 -0.00012 -0.00002 3.14097 D12 0.00026 0.00000 0.00006 -0.00002 0.00004 0.00029 D13 -0.00081 0.00000 0.00005 0.00007 0.00012 -0.00069 D14 -3.14094 0.00000 -0.00016 0.00009 -0.00007 -3.14101 D15 3.13992 0.00000 0.00010 -0.00003 0.00006 3.13998 D16 -0.00021 0.00000 -0.00011 -0.00001 -0.00012 -0.00033 D17 0.00024 0.00000 -0.00016 0.00000 -0.00016 0.00009 D18 -3.13988 0.00000 -0.00008 0.00010 0.00002 -3.13986 D19 3.14040 0.00000 0.00005 -0.00002 0.00003 3.14042 D20 0.00028 0.00000 0.00013 0.00007 0.00020 0.00048 D21 0.00038 0.00000 0.00014 -0.00007 0.00007 0.00045 D22 -3.12269 -0.00001 -0.00041 -0.00031 -0.00071 -3.12340 D23 3.14055 0.00000 0.00006 -0.00016 -0.00010 3.14046 D24 0.01749 -0.00001 -0.00048 -0.00040 -0.00088 0.01661 D25 1.65039 0.00002 -0.00872 -0.00493 -0.01365 1.63674 D26 -1.51000 0.00003 -0.00817 -0.00468 -0.01285 -1.52285 D27 -0.09751 0.00005 0.00750 -0.00149 0.00601 -0.09150 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.027327 0.001800 NO RMS Displacement 0.007882 0.001200 NO Predicted change in Energy=-3.467175D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 21:50:36 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463868 0.529614 -0.144138 2 6 0 0.101684 0.776730 1.188168 3 6 0 0.856806 0.189143 2.220675 4 6 0 1.952750 -0.627594 1.883138 5 6 0 2.257759 -0.831224 0.529336 6 7 0 1.525615 -0.262428 -0.471803 7 1 0 0.597732 0.362285 3.260936 8 1 0 -0.096408 0.965174 -0.964734 9 1 0 -0.750757 1.412195 1.404096 10 1 0 2.560298 -1.099730 2.648013 11 1 0 3.093965 -1.455686 0.233117 12 47 0 2.029003 -0.643901 -2.612401 13 47 0 1.853459 -1.951885 -5.027691 14 47 0 3.574165 0.159914 -4.820956 15 47 0 5.335329 2.244508 -5.383145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402598 0.000000 3 C 2.421294 1.407671 0.000000 4 C 2.768709 2.425192 1.407866 0.000000 5 C 2.350212 2.769158 2.421663 1.402597 0.000000 6 N 1.364552 2.421349 2.810812 2.421062 1.364494 7 H 3.411811 2.171221 1.085928 2.171235 3.412008 8 H 1.084896 2.170192 3.414333 3.853094 3.316835 9 H 2.156686 1.084941 2.178741 3.420405 3.853480 10 H 3.853037 3.420093 2.178463 1.084924 2.156947 11 H 3.316798 3.853511 3.414782 2.170410 1.084868 12 Ag 3.149462 4.491890 5.042483 4.496216 3.155619 13 Ag 5.651362 7.010774 7.623394 7.037270 5.683299 14 Ag 5.628787 6.967650 7.547812 6.942192 5.598294 15 Ag 7.356574 8.528045 9.060892 8.514087 7.340912 6 7 8 9 10 6 N 0.000000 7 H 3.896739 0.000000 8 H 2.093071 4.324534 0.000000 9 H 3.391936 2.523606 2.497870 0.000000 10 H 3.391887 2.522861 4.936989 4.338224 0.000000 11 H 2.092964 4.324799 4.180179 4.937390 2.498645 12 Ag 2.231834 6.128380 3.133896 5.299703 5.306789 13 Ag 4.870099 8.696757 5.368318 7.711476 7.755142 14 Ag 4.825977 8.614934 5.384422 7.682736 7.641997 15 Ag 6.702233 10.035324 7.117782 9.154224 9.131496 11 12 13 14 15 11 H 0.000000 12 Ag 3.144855 0.000000 13 Ag 5.427815 2.752320 0.000000 14 Ag 5.327702 2.812713 2.731897 0.000000 15 Ag 7.089255 5.191504 5.464382 2.786268 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3616431 0.1503488 0.1102375 Leave Link 202 at Sun Jun 8 21:50:37 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 862.9511329086 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 21:50:38 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2513 LenP2D= 11249. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 164350 NUsed= 168701 NTot= 168717 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 21:50:46 2008, MaxMem= 6291456 cpu: 7.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 21:50:46 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6070.21615298560 Leave Link 401 at Sun Jun 8 21:51:10 2008, MaxMem= 6291456 cpu: 23.5 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168700 words used for storage of precomputed grid. IEnd= 270653 IEndB= 270653 NGot= 6291456 MDV= 6063204 LenX= 6063204 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229055658796 DIIS: error= 5.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229055658796 IErMin= 1 ErrMin= 5.02D-04 ErrMax= 5.02D-04 EMaxC= 1.00D-01 BMatC= 5.97D-05 BMatP= 5.97D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.33D-05 MaxDP=1.45D-03 OVMax= 2.16D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.33D-05 CP: 1.00D+00 E= -831.229097684270 Delta-E= -0.000042025474 Rises=F Damp=F DIIS: error= 7.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229097684270 IErMin= 2 ErrMin= 7.39D-05 ErrMax= 7.39D-05 EMaxC= 1.00D-01 BMatC= 7.99D-07 BMatP= 5.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.907D-01 0.109D+01 Coeff: -0.907D-01 0.109D+01 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.77D-04 DE=-4.20D-05 OVMax= 2.99D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.01D-06 CP: 1.00D+00 1.10D+00 E= -831.229098254225 Delta-E= -0.000000569955 Rises=F Damp=F DIIS: error= 2.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229098254225 IErMin= 3 ErrMin= 2.40D-05 ErrMax= 2.40D-05 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 7.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-01 0.409D+00 0.629D+00 Coeff: -0.378D-01 0.409D+00 0.629D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=9.81D-05 DE=-5.70D-07 OVMax= 1.52D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.45D-06 CP: 1.00D+00 1.10D+00 8.40D-01 E= -831.229098286915 Delta-E= -0.000000032690 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229098286915 IErMin= 4 ErrMin= 1.88D-05 ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 8.35D-08 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-02 0.571D-01 0.403D+00 0.547D+00 Coeff: -0.674D-02 0.571D-01 0.403D+00 0.547D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=3.93D-05 DE=-3.27D-08 OVMax= 7.89D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.76D-07 CP: 1.00D+00 1.10D+00 8.57D-01 6.16D-01 E= -831.229098312199 Delta-E= -0.000000025284 Rises=F Damp=F DIIS: error= 3.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229098312199 IErMin= 5 ErrMin= 3.78D-06 ErrMax= 3.78D-06 EMaxC= 1.00D-01 BMatC= 3.05D-09 BMatP= 8.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.269D-02 0.150D+00 0.257D+00 0.592D+00 Coeff: -0.104D-02 0.269D-02 0.150D+00 0.257D+00 0.592D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.57D-07 MaxDP=1.08D-05 DE=-2.53D-08 OVMax= 1.92D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.70D-07 CP: 1.00D+00 1.10D+00 8.68D-01 6.55D-01 7.80D-01 E= -831.229098313017 Delta-E= -0.000000000818 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229098313017 IErMin= 6 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 6.65D-10 BMatP= 3.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.727D-03-0.102D-01 0.462D-02 0.372D-01 0.343D+00 0.625D+00 Coeff: 0.727D-03-0.102D-01 0.462D-02 0.372D-01 0.343D+00 0.625D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=3.59D-06 DE=-8.18D-10 OVMax= 5.53D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.70D-08 CP: 1.00D+00 1.10D+00 8.74D-01 6.56D-01 8.04D-01 CP: 7.60D-01 E= -831.229098313351 Delta-E= -0.000000000334 Rises=F Damp=F DIIS: error= 2.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.229098313351 IErMin= 7 ErrMin= 2.96D-07 ErrMax= 2.96D-07 EMaxC= 1.00D-01 BMatC= 3.56D-11 BMatP= 6.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D-03-0.551D-02-0.274D-02 0.103D-01 0.161D+00 0.332D+00 Coeff-Com: 0.505D+00 Coeff: 0.422D-03-0.551D-02-0.274D-02 0.103D-01 0.161D+00 0.332D+00 Coeff: 0.505D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.16D-08 MaxDP=9.53D-07 DE=-3.34D-10 OVMax= 2.35D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.78D-08 CP: 1.00D+00 1.10D+00 8.73D-01 6.57D-01 8.21D-01 CP: 7.46D-01 6.95D-01 E= -831.229098313196 Delta-E= 0.000000000155 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -831.229098313351 IErMin= 8 ErrMin= 1.67D-07 ErrMax= 1.67D-07 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 3.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-03-0.220D-02-0.282D-02 0.829D-03 0.568D-01 0.130D+00 Coeff-Com: 0.351D+00 0.466D+00 Coeff: 0.178D-03-0.220D-02-0.282D-02 0.829D-03 0.568D-01 0.130D+00 Coeff: 0.351D+00 0.466D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=4.52D-07 DE= 1.55D-10 OVMax= 6.21D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 1.10D+00 8.73D-01 6.58D-01 8.25D-01 CP: 7.40D-01 6.93D-01 8.64D-01 E= -831.229098313513 Delta-E= -0.000000000317 Rises=F Damp=F DIIS: error= 2.16D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.229098313513 IErMin= 9 ErrMin= 2.16D-08 ErrMax= 2.16D-08 EMaxC= 1.00D-01 BMatC= 2.57D-13 BMatP= 1.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-04 0.426D-03-0.297D-03-0.165D-02-0.150D-01-0.268D-01 Coeff-Com: 0.701D-02 0.122D+00 0.914D+00 Coeff: -0.279D-04 0.426D-03-0.297D-03-0.165D-02-0.150D-01-0.268D-01 Coeff: 0.701D-02 0.122D+00 0.914D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.10D-09 MaxDP=3.61D-07 DE=-3.17D-10 OVMax= 3.37D-07 SCF Done: E(UB+HF-LYP) = -831.229098314 A.U. after 9 cycles Convg = 0.6104D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627976370707D+02 PE=-3.539352511982D+03 EE= 1.382374643689D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 21:57:36 2008, MaxMem= 6291456 cpu: 384.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2513 LenP2D= 11249. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 21:57:48 2008, MaxMem= 6291456 cpu: 11.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 21:57:48 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 21:59:06 2008, MaxMem= 6291456 cpu: 78.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.92096178D+00 2.56662648D-01-4.82576498D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029109 0.000044882 0.000012369 2 6 -0.000002339 0.000006501 -0.000056446 3 6 0.000069757 -0.000058234 0.000007853 4 6 -0.000050188 0.000068126 0.000071226 5 6 0.000020820 -0.000050255 -0.000077211 6 7 0.000060862 -0.000016023 0.000043046 7 1 0.000003191 0.000008788 0.000002292 8 1 0.000006610 -0.000018684 0.000000792 9 1 0.000009014 -0.000003344 0.000035700 10 1 0.000016747 -0.000014376 -0.000012419 11 1 -0.000008523 0.000003867 -0.000013609 12 47 -0.000065484 0.000015913 -0.000045532 13 47 0.000022156 -0.000019264 0.000017197 14 47 -0.000076257 0.000055811 0.000052235 15 47 0.000022743 -0.000023709 -0.000037491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077211 RMS 0.000038360 Leave Link 716 at Sun Jun 8 21:59:07 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000143704 RMS 0.000030206 Search for a local minimum. Step number 27 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Trust test= 1.38D+00 RLast= 2.10D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00085 0.00163 0.00769 0.01574 0.01990 Eigenvalues --- 0.01995 0.02021 0.02031 0.02034 0.02102 Eigenvalues --- 0.02132 0.02781 0.04166 0.05225 0.07090 Eigenvalues --- 0.07291 0.08333 0.11040 0.13417 0.15678 Eigenvalues --- 0.16000 0.16020 0.16060 0.18877 0.21956 Eigenvalues --- 0.22069 0.23085 0.28582 0.35298 0.35355 Eigenvalues --- 0.35402 0.35423 0.35532 0.41358 0.42011 Eigenvalues --- 0.43722 0.45672 0.50423 0.528861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.24167884D-07. Quartic linear search produced a step of 0.58302. Iteration 1 RMS(Cart)= 0.00279256 RMS(Int)= 0.00000474 Iteration 2 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65053 -0.00002 -0.00001 -0.00004 -0.00005 2.65047 R2 2.57863 0.00001 0.00007 0.00009 0.00016 2.57879 R3 2.05016 -0.00001 0.00001 0.00000 0.00000 2.05016 R4 2.66011 0.00003 -0.00001 0.00004 0.00002 2.66014 R5 2.05024 0.00000 0.00000 0.00000 0.00000 2.05025 R6 2.66048 -0.00005 0.00003 -0.00005 -0.00002 2.66046 R7 2.05211 0.00000 -0.00001 0.00000 -0.00001 2.05210 R8 2.65052 0.00005 -0.00001 0.00007 0.00006 2.65059 R9 2.05021 0.00000 -0.00001 0.00000 -0.00001 2.05020 R10 2.57852 -0.00003 -0.00013 -0.00015 -0.00027 2.57824 R11 2.05010 -0.00001 0.00003 0.00001 0.00004 2.05014 R12 4.21755 -0.00002 0.00039 0.00025 0.00064 4.21819 R13 5.20113 -0.00003 0.00072 0.00018 0.00089 5.20202 R14 5.31526 -0.00002 -0.00024 -0.00058 -0.00082 5.31444 R15 5.16254 0.00001 -0.00026 -0.00005 -0.00031 5.16222 R16 5.26528 0.00001 -0.00013 0.00023 0.00010 5.26539 A1 2.13090 -0.00002 0.00005 0.00000 0.00005 2.13096 A2 2.11109 0.00003 -0.00009 0.00002 -0.00007 2.11102 A3 2.04119 -0.00001 0.00004 -0.00002 0.00002 2.04121 A4 2.07678 0.00000 0.00003 0.00002 0.00005 2.07683 A5 2.08878 0.00003 -0.00019 -0.00001 -0.00020 2.08858 A6 2.11763 -0.00003 0.00016 0.00000 0.00015 2.11778 A7 2.07588 0.00001 -0.00008 -0.00003 -0.00011 2.07577 A8 2.10378 -0.00002 0.00011 0.00000 0.00010 2.10389 A9 2.10352 0.00001 -0.00003 0.00003 0.00000 2.10352 A10 2.07706 0.00000 0.00001 0.00000 0.00000 2.07706 A11 2.11689 0.00002 -0.00003 0.00004 0.00001 2.11690 A12 2.08923 -0.00001 0.00002 -0.00003 -0.00001 2.08922 A13 2.13055 -0.00002 0.00011 0.00005 0.00016 2.13071 A14 2.11149 0.00002 -0.00022 -0.00009 -0.00031 2.11118 A15 2.04114 0.00000 0.00011 0.00005 0.00015 2.04129 A16 2.07519 0.00003 -0.00012 -0.00003 -0.00016 2.07504 A17 2.10020 -0.00003 -0.00015 -0.00043 -0.00057 2.09963 A18 2.10766 0.00000 0.00028 0.00047 0.00074 2.10840 A19 2.54662 0.00002 -0.00037 -0.00063 -0.00100 2.54562 A20 2.37385 0.00009 -0.00024 0.00119 0.00094 2.37479 A21 2.71303 -0.00004 -0.00060 0.00007 -0.00054 2.71248 A22 3.15938 0.00014 0.00155 0.00194 0.00349 3.16288 A23 2.96767 -0.00007 -0.00123 0.00124 0.00001 2.96768 A24 2.22632 0.00006 0.00337 -0.00115 0.00222 2.22853 D1 -0.00024 0.00001 -0.00005 0.00001 -0.00004 -0.00027 D2 -3.14047 0.00001 -0.00004 0.00000 -0.00004 -3.14051 D3 3.14035 0.00000 0.00001 -0.00002 -0.00002 3.14034 D4 0.00012 0.00000 0.00001 -0.00003 -0.00002 0.00010 D5 -0.00037 0.00000 0.00003 0.00000 0.00003 -0.00034 D6 3.12356 0.00000 0.00049 0.00054 0.00103 3.12459 D7 -3.14100 0.00001 -0.00002 0.00004 0.00001 -3.14099 D8 -0.01707 0.00001 0.00044 0.00057 0.00101 -0.01606 D9 0.00077 0.00000 0.00000 0.00001 0.00001 0.00077 D10 -3.13991 0.00000 0.00003 -0.00007 -0.00004 -3.13995 D11 3.14097 0.00000 -0.00001 0.00002 0.00001 3.14098 D12 0.00029 0.00000 0.00002 -0.00005 -0.00003 0.00026 D13 -0.00069 0.00000 0.00007 -0.00004 0.00002 -0.00067 D14 -3.14101 0.00000 -0.00004 -0.00004 -0.00008 -3.14109 D15 3.13998 0.00000 0.00004 0.00003 0.00007 3.14005 D16 -0.00033 0.00000 -0.00007 0.00004 -0.00003 -0.00036 D17 0.00009 0.00001 -0.00009 0.00006 -0.00003 0.00006 D18 -3.13986 0.00000 0.00001 0.00005 0.00006 -3.13980 D19 3.14042 0.00000 0.00002 0.00005 0.00007 3.14049 D20 0.00048 0.00000 0.00012 0.00004 0.00016 0.00063 D21 0.00045 0.00000 0.00004 -0.00004 0.00000 0.00045 D22 -3.12340 -0.00001 -0.00042 -0.00057 -0.00099 -3.12439 D23 3.14046 0.00000 -0.00006 -0.00003 -0.00008 3.14038 D24 0.01661 0.00000 -0.00051 -0.00056 -0.00107 0.01553 D25 1.63674 0.00003 -0.00796 0.00190 -0.00606 1.63068 D26 -1.52285 0.00004 -0.00749 0.00245 -0.00505 -1.52790 D27 -0.09150 0.00005 0.00351 0.00283 0.00634 -0.08516 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.007257 0.001800 NO RMS Displacement 0.002794 0.001200 NO Predicted change in Energy=-3.085156D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 21:59:09 2008, MaxMem= 6291456 cpu: 2.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465192 0.529316 -0.144659 2 6 0 0.103113 0.778117 1.187332 3 6 0 0.857120 0.190331 2.220557 4 6 0 1.951904 -0.628294 1.883870 5 6 0 2.256854 -0.833475 0.530253 6 7 0 1.525912 -0.264586 -0.471514 7 1 0 0.598161 0.364749 3.260629 8 1 0 -0.094329 0.965020 -0.965696 9 1 0 -0.748462 1.415063 1.402325 10 1 0 2.558680 -1.100639 2.649220 11 1 0 3.092239 -1.459526 0.235005 12 47 0 2.029359 -0.646323 -2.612403 13 47 0 1.856915 -1.953894 -5.028680 14 47 0 3.570471 0.163412 -4.821075 15 47 0 5.332143 2.247841 -5.382554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402570 0.000000 3 C 2.421314 1.407683 0.000000 4 C 2.768627 2.425115 1.407855 0.000000 5 C 2.350054 2.769039 2.421685 1.402630 0.000000 6 N 1.364639 2.421437 2.810956 2.421070 1.364348 7 H 3.411854 2.171291 1.085925 2.171225 3.412031 8 H 1.084898 2.170125 3.414323 3.853017 3.316701 9 H 2.156540 1.084944 2.178845 3.420404 3.853356 10 H 3.852947 3.420036 2.178454 1.084919 2.156965 11 H 3.316778 3.853420 3.414704 2.170269 1.084888 12 Ag 3.149366 4.491931 5.042979 4.496976 3.156433 13 Ag 5.653042 7.012739 7.625531 7.039146 5.684806 14 Ag 5.625434 6.964294 7.546362 6.942826 5.599650 15 Ag 7.353644 8.524450 9.059055 8.514639 7.342561 6 7 8 9 10 6 N 0.000000 7 H 3.896880 0.000000 8 H 2.093162 4.324545 0.000000 9 H 3.391942 2.523856 2.497589 0.000000 10 H 3.391839 2.522859 4.936904 4.338282 0.000000 11 H 2.092948 4.324674 4.180230 4.937295 2.498383 12 Ag 2.232172 6.128875 3.133389 5.299401 5.307661 13 Ag 4.871456 8.699035 5.369847 7.713345 7.756975 14 Ag 4.825151 8.613310 5.379338 7.677924 7.643746 15 Ag 6.702089 10.033008 7.113428 9.148872 9.133116 11 12 13 14 15 11 H 0.000000 12 Ag 3.146228 0.000000 13 Ag 5.429254 2.752793 0.000000 14 Ag 5.331658 2.812281 2.731732 0.000000 15 Ag 7.093568 5.192138 5.464157 2.786322 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3613971 0.1503950 0.1102372 Leave Link 202 at Sun Jun 8 21:59:10 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 862.9363550178 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 21:59:11 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2513 LenP2D= 11248. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 164350 NUsed= 168701 NTot= 168717 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 21:59:19 2008, MaxMem= 6291456 cpu: 7.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 21:59:19 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Leave Link 401 at Sun Jun 8 21:59:20 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168700 words used for storage of precomputed grid. IEnd= 270653 IEndB= 270653 NGot= 6291456 MDV= 6063204 LenX= 6063204 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229092928158 DIIS: error= 1.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229092928158 IErMin= 1 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D-01 BMatC= 8.52D-06 BMatP= 8.52D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.72D-05 MaxDP=5.35D-04 OVMax= 7.14D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.72D-05 CP: 1.00D+00 E= -831.229098732094 Delta-E= -0.000005803936 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229098732094 IErMin= 2 ErrMin= 2.09D-05 ErrMax= 2.09D-05 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 8.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.821D-01 0.108D+01 Coeff: -0.821D-01 0.108D+01 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.03D-06 MaxDP=8.34D-05 DE=-5.80D-06 OVMax= 1.10D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.20D-06 CP: 1.00D+00 1.09D+00 E= -831.229098791383 Delta-E= -0.000000059290 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229098791383 IErMin= 2 ErrMin= 2.09D-05 ErrMax= 2.12D-05 EMaxC= 1.00D-01 BMatC= 9.24D-08 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-01 0.585D+00 0.465D+00 Coeff: -0.500D-01 0.585D+00 0.465D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=4.43D-05 DE=-5.93D-08 OVMax= 9.96D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.26D-06 CP: 1.00D+00 1.09D+00 7.09D-01 E= -831.229098817796 Delta-E= -0.000000026412 Rises=F Damp=F DIIS: error= 7.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229098817796 IErMin= 4 ErrMin= 7.27D-06 ErrMax= 7.27D-06 EMaxC= 1.00D-01 BMatC= 9.58D-09 BMatP= 9.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.638D-02 0.552D-01 0.246D+00 0.705D+00 Coeff: -0.638D-02 0.552D-01 0.246D+00 0.705D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.80D-07 MaxDP=1.31D-05 DE=-2.64D-08 OVMax= 2.82D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.10D-07 CP: 1.00D+00 1.10D+00 7.67D-01 7.53D-01 E= -831.229098820839 Delta-E= -0.000000003043 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229098820839 IErMin= 5 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 7.02D-10 BMatP= 9.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.836D-03 0.106D+00 0.360D+00 0.534D+00 Coeff: -0.101D-02 0.836D-03 0.106D+00 0.360D+00 0.534D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=3.82D-06 DE=-3.04D-09 OVMax= 6.37D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 1.10D+00 7.69D-01 7.79D-01 8.47D-01 E= -831.229098820879 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 3.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229098820879 IErMin= 6 ErrMin= 3.54D-07 ErrMax= 3.54D-07 EMaxC= 1.00D-01 BMatC= 7.96D-11 BMatP= 7.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.766D-03-0.111D-01 0.110D-02 0.297D-01 0.264D+00 0.716D+00 Coeff: 0.766D-03-0.111D-01 0.110D-02 0.297D-01 0.264D+00 0.716D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.64D-08 MaxDP=1.27D-06 DE=-4.00D-11 OVMax= 2.14D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.18D-08 CP: 1.00D+00 1.10D+00 7.76D-01 7.86D-01 8.90D-01 CP: 7.96D-01 E= -831.229098820804 Delta-E= 0.000000000075 Rises=F Damp=F DIIS: error= 2.08D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -831.229098820879 IErMin= 7 ErrMin= 2.08D-07 ErrMax= 2.08D-07 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 7.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.538D-03-0.723D-02-0.399D-02 0.343D-02 0.148D+00 0.469D+00 Coeff-Com: 0.391D+00 Coeff: 0.538D-03-0.723D-02-0.399D-02 0.343D-02 0.148D+00 0.469D+00 Coeff: 0.391D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=6.20D-07 DE= 7.48D-11 OVMax= 8.55D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 1.10D+00 7.76D-01 7.88D-01 8.96D-01 CP: 8.01D-01 8.17D-01 E= -831.229098821249 Delta-E= -0.000000000445 Rises=F Damp=F DIIS: error= 3.96D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.229098821249 IErMin= 8 ErrMin= 3.96D-08 ErrMax= 3.96D-08 EMaxC= 1.00D-01 BMatC= 6.44D-13 BMatP= 1.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.591D-04-0.591D-03-0.172D-02-0.425D-02 0.373D-02 0.367D-01 Coeff-Com: 0.161D+00 0.805D+00 Coeff: 0.591D-04-0.591D-03-0.172D-02-0.425D-02 0.373D-02 0.367D-01 Coeff: 0.161D+00 0.805D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.61D-09 MaxDP=1.79D-07 DE=-4.45D-10 OVMax= 4.21D-07 SCF Done: E(UB+HF-LYP) = -831.229098821 A.U. after 8 cycles Convg = 0.7609D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627977583212D+02 PE=-3.539323319417D+03 EE= 1.382360107256D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 22:05:07 2008, MaxMem= 6291456 cpu: 345.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2513 LenP2D= 11248. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 22:05:19 2008, MaxMem= 6291456 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 22:05:19 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 22:06:38 2008, MaxMem= 6291456 cpu: 78.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.92108398D+00 2.57371375D-01-4.82635939D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000521 0.000023847 -0.000012667 2 6 -0.000019366 0.000013282 -0.000066458 3 6 0.000083771 -0.000064581 -0.000003195 4 6 -0.000067636 0.000087450 0.000067766 5 6 0.000116941 -0.000136496 -0.000007838 6 7 -0.000034541 0.000069403 -0.000018877 7 1 -0.000003434 0.000012018 0.000001932 8 1 0.000011652 -0.000022333 -0.000001971 9 1 0.000011319 -0.000007241 0.000054892 10 1 0.000017096 -0.000020138 -0.000012533 11 1 -0.000017462 0.000017463 -0.000033053 12 47 -0.000081879 -0.000003246 -0.000011920 13 47 0.000015776 -0.000013469 0.000044713 14 47 -0.000053970 0.000067605 0.000036764 15 47 0.000021212 -0.000023566 -0.000037554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136496 RMS 0.000047030 Leave Link 716 at Sun Jun 8 22:06:38 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139457 RMS 0.000036016 Search for a local minimum. Step number 28 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Trust test= 1.65D+00 RLast= 1.14D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00074 0.00163 0.00720 0.01448 0.01959 Eigenvalues --- 0.01991 0.02013 0.02027 0.02034 0.02095 Eigenvalues --- 0.02133 0.02686 0.02835 0.04533 0.06950 Eigenvalues --- 0.07129 0.08142 0.10582 0.13490 0.15817 Eigenvalues --- 0.16000 0.16024 0.16081 0.19185 0.22053 Eigenvalues --- 0.22086 0.23005 0.30531 0.35298 0.35389 Eigenvalues --- 0.35402 0.35423 0.35653 0.41389 0.42066 Eigenvalues --- 0.43078 0.45554 0.50741 0.578561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.58442583D-07. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00883636 RMS(Int)= 0.00004181 Iteration 2 RMS(Cart)= 0.00004100 RMS(Int)= 0.00000851 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65047 -0.00001 -0.00011 0.00001 -0.00009 2.65038 R2 2.57879 -0.00003 0.00033 -0.00009 0.00024 2.57904 R3 2.05016 -0.00001 0.00001 -0.00001 0.00000 2.05016 R4 2.66014 0.00004 0.00004 0.00001 0.00005 2.66019 R5 2.05025 0.00000 0.00001 0.00000 0.00001 2.05026 R6 2.66046 -0.00005 -0.00004 -0.00002 -0.00006 2.66041 R7 2.05210 0.00000 -0.00001 0.00001 -0.00001 2.05209 R8 2.65059 0.00005 0.00013 0.00000 0.00012 2.65071 R9 2.05020 0.00001 -0.00002 0.00001 -0.00001 2.05019 R10 2.57824 0.00006 -0.00055 0.00018 -0.00037 2.57787 R11 2.05014 -0.00002 0.00007 -0.00004 0.00004 2.05018 R12 4.21819 -0.00006 0.00128 -0.00057 0.00071 4.21891 R13 5.20202 -0.00006 0.00179 -0.00021 0.00156 5.20359 R14 5.31444 0.00000 -0.00163 -0.00048 -0.00211 5.31233 R15 5.16222 0.00002 -0.00063 0.00016 -0.00047 5.16176 R16 5.26539 0.00001 0.00021 0.00028 0.00049 5.26587 A1 2.13096 -0.00003 0.00011 -0.00007 0.00004 2.13100 A2 2.11102 0.00004 -0.00015 0.00008 -0.00006 2.11095 A3 2.04121 -0.00001 0.00004 -0.00002 0.00002 2.04123 A4 2.07683 0.00000 0.00010 -0.00005 0.00005 2.07688 A5 2.08858 0.00005 -0.00040 0.00020 -0.00020 2.08838 A6 2.11778 -0.00004 0.00030 -0.00016 0.00015 2.11793 A7 2.07577 0.00003 -0.00022 0.00010 -0.00011 2.07566 A8 2.10389 -0.00004 0.00021 -0.00012 0.00009 2.10398 A9 2.10352 0.00001 0.00001 0.00001 0.00002 2.10354 A10 2.07706 0.00000 0.00001 0.00000 0.00001 2.07707 A11 2.11690 0.00002 0.00002 0.00002 0.00004 2.11694 A12 2.08922 -0.00001 -0.00003 -0.00003 -0.00005 2.08917 A13 2.13071 -0.00005 0.00032 -0.00016 0.00015 2.13087 A14 2.11118 0.00006 -0.00062 0.00028 -0.00034 2.11084 A15 2.04129 -0.00001 0.00031 -0.00012 0.00018 2.04148 A16 2.07504 0.00006 -0.00031 0.00017 -0.00014 2.07489 A17 2.09963 -0.00001 -0.00115 -0.00028 -0.00143 2.09820 A18 2.10840 -0.00004 0.00149 0.00012 0.00160 2.11000 A19 2.54562 0.00003 -0.00200 -0.00038 -0.00238 2.54325 A20 2.37479 0.00010 0.00188 0.00078 0.00261 2.37739 A21 2.71248 -0.00004 -0.00109 -0.00062 -0.00175 2.71073 A22 3.16288 0.00014 0.00699 0.00284 0.00984 3.17271 A23 2.96768 -0.00007 0.00002 -0.00129 -0.00127 2.96641 A24 2.22853 0.00006 0.00443 0.00322 0.00765 2.23619 D1 -0.00027 0.00001 -0.00008 0.00005 -0.00003 -0.00030 D2 -3.14051 0.00001 -0.00008 0.00011 0.00003 -3.14048 D3 3.14034 -0.00001 -0.00003 -0.00017 -0.00020 3.14013 D4 0.00010 0.00000 -0.00004 -0.00011 -0.00015 -0.00004 D5 -0.00034 0.00000 0.00007 0.00009 0.00016 -0.00018 D6 3.12459 -0.00001 0.00206 0.00032 0.00238 3.12697 D7 -3.14099 0.00001 0.00002 0.00031 0.00033 -3.14066 D8 -0.01606 0.00001 0.00202 0.00054 0.00255 -0.01351 D9 0.00077 0.00000 0.00002 -0.00014 -0.00012 0.00066 D10 -3.13995 0.00000 -0.00007 0.00005 -0.00002 -3.13997 D11 3.14098 0.00000 0.00002 -0.00020 -0.00018 3.14081 D12 0.00026 0.00000 -0.00007 -0.00001 -0.00008 0.00018 D13 -0.00067 0.00000 0.00005 0.00008 0.00013 -0.00054 D14 -3.14109 0.00000 -0.00015 0.00026 0.00010 -3.14098 D15 3.14005 -0.00001 0.00014 -0.00010 0.00003 3.14009 D16 -0.00036 0.00000 -0.00006 0.00007 0.00001 -0.00035 D17 0.00006 0.00001 -0.00006 0.00006 0.00000 0.00006 D18 -3.13980 0.00000 0.00011 0.00009 0.00020 -3.13960 D19 3.14049 0.00000 0.00014 -0.00011 0.00003 3.14052 D20 0.00063 -0.00001 0.00031 -0.00009 0.00023 0.00086 D21 0.00045 0.00000 0.00000 -0.00015 -0.00015 0.00030 D22 -3.12439 0.00000 -0.00198 -0.00038 -0.00236 -3.12675 D23 3.14038 0.00000 -0.00017 -0.00017 -0.00034 3.14004 D24 0.01553 0.00000 -0.00214 -0.00040 -0.00255 0.01299 D25 1.63068 0.00004 -0.01211 -0.00651 -0.01862 1.61206 D26 -1.52790 0.00004 -0.01009 -0.00628 -0.01637 -1.54427 D27 -0.08516 0.00004 0.01267 0.00442 0.01710 -0.06806 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.022774 0.001800 NO RMS Displacement 0.008852 0.001200 NO Predicted change in Energy=-3.827218D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 22:06:40 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469858 0.529716 -0.146293 2 6 0 0.107643 0.782786 1.184804 3 6 0 0.857718 0.193345 2.219985 4 6 0 1.948745 -0.631287 1.885893 5 6 0 2.254045 -0.840462 0.532900 6 7 0 1.527166 -0.269967 -0.470640 7 1 0 0.598595 0.370978 3.259468 8 1 0 -0.086869 0.966438 -0.968688 9 1 0 -0.741128 1.424237 1.397505 10 1 0 2.552450 -1.105232 2.652674 11 1 0 3.086593 -1.471405 0.239985 12 47 0 2.031283 -0.652701 -2.611588 13 47 0 1.868967 -1.961793 -5.028684 14 47 0 3.559948 0.173308 -4.821463 15 47 0 5.320256 2.259151 -5.383245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402521 0.000000 3 C 2.421333 1.407712 0.000000 4 C 2.768540 2.425033 1.407826 0.000000 5 C 2.349896 2.768927 2.421723 1.402695 0.000000 6 N 1.364768 2.421535 2.811099 2.421060 1.364152 7 H 3.411888 2.171370 1.085921 2.171209 3.412078 8 H 1.084898 2.170044 3.414316 3.852932 3.316554 9 H 2.156378 1.084948 2.178963 3.420398 3.853241 10 H 3.852851 3.419991 2.178449 1.084913 2.156987 11 H 3.316775 3.853336 3.414626 2.170140 1.084907 12 Ag 3.148624 4.491504 5.043525 4.498289 3.157955 13 Ag 5.657108 7.017294 7.629577 7.041875 5.686553 14 Ag 5.615416 6.954503 7.542177 6.944924 5.603776 15 Ag 7.344588 8.514122 9.054883 8.518339 7.349151 6 7 8 9 10 6 N 0.000000 7 H 3.897020 0.000000 8 H 2.093288 4.324550 0.000000 9 H 3.391968 2.524107 2.497299 0.000000 10 H 3.391750 2.522885 4.936809 4.338355 0.000000 11 H 2.092906 4.324556 4.180290 4.937210 2.498091 12 Ag 2.232549 6.129422 3.131661 5.298373 5.309317 13 Ag 4.873897 8.703398 5.374328 7.718400 7.759131 14 Ag 4.822691 8.608724 5.363972 7.664179 7.649342 15 Ag 6.702064 10.027750 7.099044 9.133238 9.140887 11 12 13 14 15 11 H 0.000000 12 Ag 3.148876 0.000000 13 Ag 5.429731 2.753620 0.000000 14 Ag 5.342977 2.811166 2.731485 0.000000 15 Ag 7.108236 5.194065 5.463834 2.786580 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3609026 0.1504969 0.1102406 Leave Link 202 at Sun Jun 8 22:06:42 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 862.9308117098 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 22:06:43 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2513 LenP2D= 11249. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 164350 NUsed= 168701 NTot= 168717 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 22:06:50 2008, MaxMem= 6291456 cpu: 7.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 22:06:51 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6070.23820859275 Leave Link 401 at Sun Jun 8 22:07:14 2008, MaxMem= 6291456 cpu: 23.5 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168700 words used for storage of precomputed grid. IEnd= 270653 IEndB= 270653 NGot= 6291456 MDV= 6063204 LenX= 6063204 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229042356190 DIIS: error= 5.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229042356190 IErMin= 1 ErrMin= 5.06D-04 ErrMax= 5.06D-04 EMaxC= 1.00D-01 BMatC= 8.17D-05 BMatP= 8.17D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.23D-05 MaxDP=1.69D-03 OVMax= 2.32D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.23D-05 CP: 1.00D+00 E= -831.229098663644 Delta-E= -0.000056307454 Rises=F Damp=F DIIS: error= 7.45D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229098663644 IErMin= 2 ErrMin= 7.45D-05 ErrMax= 7.45D-05 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 8.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.856D-01 0.109D+01 Coeff: -0.856D-01 0.109D+01 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=2.47D-04 DE=-5.63D-05 OVMax= 3.41D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.63D-06 CP: 1.00D+00 1.09D+00 E= -831.229099293438 Delta-E= -0.000000629794 Rises=F Damp=F DIIS: error= 5.96D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229099293438 IErMin= 3 ErrMin= 5.96D-05 ErrMax= 5.96D-05 EMaxC= 1.00D-01 BMatC= 6.64D-07 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-01 0.561D+00 0.488D+00 Coeff: -0.490D-01 0.561D+00 0.488D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.47D-06 MaxDP=1.26D-04 DE=-6.30D-07 OVMax= 2.94D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.73D-06 CP: 1.00D+00 1.10D+00 7.47D-01 E= -831.229099475000 Delta-E= -0.000000181562 Rises=F Damp=F DIIS: error= 2.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229099475000 IErMin= 4 ErrMin= 2.48D-05 ErrMax= 2.48D-05 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 6.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-02 0.477D-01 0.285D+00 0.673D+00 Coeff: -0.578D-02 0.477D-01 0.285D+00 0.673D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=3.97D-05 DE=-1.82D-07 OVMax= 9.21D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.27D-07 CP: 1.00D+00 1.10D+00 7.97D-01 7.07D-01 E= -831.229099508801 Delta-E= -0.000000033801 Rises=F Damp=F DIIS: error= 3.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229099508801 IErMin= 5 ErrMin= 3.28D-06 ErrMax= 3.28D-06 EMaxC= 1.00D-01 BMatC= 3.29D-09 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-03-0.131D-02 0.104D+00 0.285D+00 0.613D+00 Coeff: -0.684D-03-0.131D-02 0.104D+00 0.285D+00 0.613D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=9.96D-06 DE=-3.38D-08 OVMax= 1.55D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.88D-07 CP: 1.00D+00 1.10D+00 8.03D-01 7.32D-01 8.85D-01 E= -831.229099509534 Delta-E= -0.000000000733 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229099509534 IErMin= 6 ErrMin= 1.61D-06 ErrMax= 1.61D-06 EMaxC= 1.00D-01 BMatC= 8.31D-10 BMatP= 3.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.786D-03-0.109D-01-0.177D-02 0.186D-01 0.348D+00 0.645D+00 Coeff: 0.786D-03-0.109D-01-0.177D-02 0.186D-01 0.348D+00 0.645D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=2.99D-06 DE=-7.33D-10 OVMax= 4.81D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.86D-08 CP: 1.00D+00 1.10D+00 8.08D-01 7.38D-01 9.20D-01 CP: 7.30D-01 E= -831.229099509816 Delta-E= -0.000000000282 Rises=F Damp=F DIIS: error= 3.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.229099509816 IErMin= 7 ErrMin= 3.54D-07 ErrMax= 3.54D-07 EMaxC= 1.00D-01 BMatC= 4.47D-11 BMatP= 8.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-03-0.617D-02-0.346D-02 0.407D-02 0.184D+00 0.367D+00 Coeff-Com: 0.454D+00 Coeff: 0.464D-03-0.617D-02-0.346D-02 0.407D-02 0.184D+00 0.367D+00 Coeff: 0.454D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=1.25D-06 DE=-2.82D-10 OVMax= 1.70D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.03D-08 CP: 1.00D+00 1.10D+00 8.08D-01 7.38D-01 9.26D-01 CP: 7.30D-01 9.28D-01 E= -831.229099509988 Delta-E= -0.000000000173 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.229099509988 IErMin= 8 ErrMin= 1.55D-07 ErrMax= 1.55D-07 EMaxC= 1.00D-01 BMatC= 8.13D-12 BMatP= 4.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.458D-04-0.436D-03-0.164D-02-0.328D-02 0.536D-02 0.257D-01 Coeff-Com: 0.292D+00 0.682D+00 Coeff: 0.458D-04-0.436D-03-0.164D-02-0.328D-02 0.536D-02 0.257D-01 Coeff: 0.292D+00 0.682D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=4.39D-07 DE=-1.73D-10 OVMax= 1.33D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 1.10D+00 8.08D-01 7.39D-01 9.30D-01 CP: 7.44D-01 1.05D+00 9.12D-01 E= -831.229099509713 Delta-E= 0.000000000276 Rises=F Damp=F DIIS: error= 3.61D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -831.229099509988 IErMin= 9 ErrMin= 3.61D-08 ErrMax= 3.61D-08 EMaxC= 1.00D-01 BMatC= 9.19D-13 BMatP= 8.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-04 0.701D-03-0.300D-03-0.234D-02-0.252D-01-0.410D-01 Coeff-Com: 0.890D-01 0.349D+00 0.631D+00 Coeff: -0.454D-04 0.701D-03-0.300D-03-0.234D-02-0.252D-01-0.410D-01 Coeff: 0.890D-01 0.349D+00 0.631D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.07D-09 MaxDP=1.87D-07 DE= 2.76D-10 OVMax= 4.86D-07 SCF Done: E(UB+HF-LYP) = -831.229099510 A.U. after 9 cycles Convg = 0.7066D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627978836397D+02 PE=-3.539312680871D+03 EE= 1.382354886011D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 22:13:42 2008, MaxMem= 6291456 cpu: 386.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2513 LenP2D= 11249. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 22:13:54 2008, MaxMem= 6291456 cpu: 11.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 22:13:54 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 22:15:13 2008, MaxMem= 6291456 cpu: 78.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.92080087D+00 2.59366137D-01-4.82724915D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040984 -0.000021503 -0.000026802 2 6 -0.000038808 0.000020714 -0.000068795 3 6 0.000085844 -0.000072783 -0.000016645 4 6 -0.000079394 0.000096760 0.000049783 5 6 0.000226157 -0.000237512 0.000080630 6 7 -0.000168736 0.000193943 -0.000110009 7 1 -0.000007823 0.000016588 0.000001945 8 1 0.000021303 -0.000017194 -0.000005365 9 1 0.000015741 -0.000010551 0.000075225 10 1 0.000017714 -0.000022777 -0.000010692 11 1 -0.000021319 0.000039557 -0.000055750 12 47 -0.000110403 -0.000050358 0.000037593 13 47 0.000007301 0.000003317 0.000091682 14 47 -0.000001792 0.000090303 -0.000007134 15 47 0.000013232 -0.000028504 -0.000035664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237512 RMS 0.000079043 Leave Link 716 at Sun Jun 8 22:15:13 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000161431 RMS 0.000052502 Search for a local minimum. Step number 29 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Trust test= 1.80D+00 RLast= 3.34D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00073 0.00137 0.00635 0.01317 0.01907 Eigenvalues --- 0.01991 0.02013 0.02025 0.02033 0.02091 Eigenvalues --- 0.02133 0.02403 0.02778 0.04490 0.06952 Eigenvalues --- 0.07129 0.08165 0.10426 0.14048 0.15892 Eigenvalues --- 0.16000 0.16027 0.16112 0.19597 0.22060 Eigenvalues --- 0.22146 0.23043 0.30031 0.35298 0.35397 Eigenvalues --- 0.35402 0.35424 0.35587 0.41361 0.42099 Eigenvalues --- 0.43409 0.45537 0.50647 0.588621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.28389761D-06. Quartic linear search produced a step of 0.01751. Iteration 1 RMS(Cart)= 0.00891486 RMS(Int)= 0.00002893 Iteration 2 RMS(Cart)= 0.00003232 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65038 0.00000 0.00000 -0.00009 -0.00009 2.65029 R2 2.57904 -0.00009 0.00000 0.00013 0.00014 2.57917 R3 2.05016 -0.00001 0.00000 -0.00001 -0.00001 2.05015 R4 2.66019 0.00004 0.00000 0.00008 0.00009 2.66027 R5 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R6 2.66041 -0.00004 0.00000 -0.00012 -0.00012 2.66029 R7 2.05209 0.00001 0.00000 0.00000 0.00000 2.05209 R8 2.65071 0.00003 0.00000 0.00013 0.00013 2.65084 R9 2.05019 0.00001 0.00000 0.00000 0.00000 2.05019 R10 2.57787 0.00016 -0.00001 -0.00020 -0.00021 2.57767 R11 2.05018 -0.00003 0.00000 0.00000 0.00000 2.05018 R12 4.21891 -0.00011 0.00001 0.00022 0.00023 4.21914 R13 5.20359 -0.00011 0.00003 -0.00002 0.00000 5.20359 R14 5.31233 0.00005 -0.00004 -0.00111 -0.00115 5.31119 R15 5.16176 0.00004 -0.00001 0.00001 0.00001 5.16177 R16 5.26587 0.00000 0.00001 0.00060 0.00061 5.26648 A1 2.13100 -0.00004 0.00000 -0.00004 -0.00004 2.13097 A2 2.11095 0.00005 0.00000 0.00010 0.00010 2.11105 A3 2.04123 -0.00001 0.00000 -0.00006 -0.00006 2.04117 A4 2.07688 -0.00001 0.00000 0.00002 0.00002 2.07689 A5 2.08838 0.00007 0.00000 0.00008 0.00008 2.08846 A6 2.11793 -0.00006 0.00000 -0.00010 -0.00010 2.11783 A7 2.07566 0.00005 0.00000 0.00000 0.00000 2.07566 A8 2.10398 -0.00006 0.00000 -0.00008 -0.00008 2.10390 A9 2.10354 0.00000 0.00000 0.00008 0.00008 2.10362 A10 2.07707 -0.00001 0.00000 -0.00002 -0.00002 2.07706 A11 2.11694 0.00002 0.00000 0.00010 0.00010 2.11704 A12 2.08917 -0.00001 0.00000 -0.00008 -0.00008 2.08909 A13 2.13087 -0.00009 0.00000 0.00002 0.00002 2.13089 A14 2.11084 0.00010 -0.00001 -0.00006 -0.00007 2.11077 A15 2.04148 -0.00002 0.00000 0.00004 0.00004 2.04152 A16 2.07489 0.00008 0.00000 0.00002 0.00002 2.07491 A17 2.09820 0.00005 -0.00003 -0.00065 -0.00068 2.09752 A18 2.11000 -0.00014 0.00003 0.00064 0.00067 2.11067 A19 2.54325 0.00007 -0.00004 0.00015 0.00011 2.54336 A20 2.37739 0.00011 0.00005 0.00337 0.00340 2.38080 A21 2.71073 -0.00003 -0.00003 0.00025 0.00021 2.71094 A22 3.17271 0.00013 0.00017 0.00389 0.00406 3.17677 A23 2.96641 -0.00007 -0.00002 0.00242 0.00240 2.96880 A24 2.23619 0.00006 0.00013 -0.00591 -0.00577 2.23041 D1 -0.00030 0.00001 0.00000 0.00005 0.00005 -0.00025 D2 -3.14048 0.00001 0.00000 0.00005 0.00005 -3.14043 D3 3.14013 0.00000 0.00000 -0.00007 -0.00008 3.14006 D4 -0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00012 D5 -0.00018 -0.00001 0.00000 0.00000 0.00000 -0.00018 D6 3.12697 -0.00002 0.00004 0.00074 0.00079 3.12776 D7 -3.14066 0.00001 0.00001 0.00011 0.00012 -3.14054 D8 -0.01351 -0.00001 0.00004 0.00086 0.00091 -0.01260 D9 0.00066 0.00000 0.00000 -0.00003 -0.00003 0.00062 D10 -3.13997 0.00000 0.00000 -0.00007 -0.00007 -3.14004 D11 3.14081 0.00000 0.00000 -0.00003 -0.00003 3.14077 D12 0.00018 0.00000 0.00000 -0.00007 -0.00007 0.00011 D13 -0.00054 -0.00001 0.00000 -0.00003 -0.00003 -0.00057 D14 -3.14098 0.00000 0.00000 0.00008 0.00008 -3.14091 D15 3.14009 -0.00001 0.00000 0.00001 0.00001 3.14010 D16 -0.00035 0.00000 0.00000 0.00011 0.00011 -0.00024 D17 0.00006 0.00001 0.00000 0.00008 0.00008 0.00014 D18 -3.13960 0.00000 0.00000 0.00013 0.00014 -3.13947 D19 3.14052 0.00000 0.00000 -0.00003 -0.00002 3.14050 D20 0.00086 -0.00001 0.00000 0.00003 0.00003 0.00089 D21 0.00030 0.00000 0.00000 -0.00006 -0.00006 0.00024 D22 -3.12675 0.00001 -0.00004 -0.00080 -0.00084 -3.12759 D23 3.14004 0.00001 -0.00001 -0.00011 -0.00012 3.13992 D24 0.01299 0.00002 -0.00004 -0.00086 -0.00090 0.01209 D25 1.61206 0.00005 -0.00033 0.01120 0.01088 1.62294 D26 -1.54427 0.00004 -0.00029 0.01196 0.01168 -1.53259 D27 -0.06806 0.00004 0.00030 0.00327 0.00358 -0.06448 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.036902 0.001800 NO RMS Displacement 0.008915 0.001200 NO Predicted change in Energy=-6.462314D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 22:15:15 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.464649 0.525825 -0.145090 2 6 0 0.103550 0.777855 1.186459 3 6 0 0.858237 0.192539 2.220690 4 6 0 1.952540 -0.627048 1.885165 5 6 0 2.256457 -0.835541 0.531682 6 7 0 1.525231 -0.269064 -0.470828 7 1 0 0.600032 0.369592 3.260501 8 1 0 -0.095559 0.959345 -0.966805 9 1 0 -0.747894 1.415348 1.400386 10 1 0 2.559839 -1.097797 2.651077 11 1 0 3.091418 -1.462795 0.237712 12 47 0 2.027295 -0.648496 -2.612973 13 47 0 1.859160 -1.951719 -5.032843 14 47 0 3.560532 0.174562 -4.820009 15 47 0 5.339784 2.244507 -5.382513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402474 0.000000 3 C 2.421343 1.407757 0.000000 4 C 2.768550 2.425017 1.407764 0.000000 5 C 2.349876 2.768897 2.421718 1.402766 0.000000 6 N 1.364840 2.421532 2.811089 2.421042 1.364043 7 H 3.411860 2.171364 1.085922 2.171202 3.412118 8 H 1.084891 2.170053 3.414358 3.852932 3.316483 9 H 2.156387 1.084951 2.178948 3.420341 3.853216 10 H 3.852859 3.420019 2.178451 1.084914 2.157001 11 H 3.316785 3.853308 3.414590 2.170165 1.084908 12 Ag 3.148229 4.491209 5.043643 4.498810 3.158537 13 Ag 5.654469 7.015159 7.629772 7.044310 5.689256 14 Ag 5.618073 6.956461 7.541496 6.941727 5.600135 15 Ag 7.358764 8.527638 9.061099 8.516947 7.346515 6 7 8 9 10 6 N 0.000000 7 H 3.897011 0.000000 8 H 2.093308 4.324555 0.000000 9 H 3.392017 2.523992 2.497414 0.000000 10 H 3.391681 2.522989 4.936805 4.338343 0.000000 11 H 2.092836 4.324569 4.180244 4.937188 2.498025 12 Ag 2.232672 6.129542 3.130740 5.297941 5.309962 13 Ag 4.873892 8.703646 5.369160 7.714940 7.762909 14 Ag 4.822306 8.607975 5.369363 7.667816 7.644436 15 Ag 6.707719 10.034054 7.119906 9.151778 9.134421 11 12 13 14 15 11 H 0.000000 12 Ag 3.149896 0.000000 13 Ag 5.434727 2.753621 0.000000 14 Ag 5.336811 2.810560 2.731490 0.000000 15 Ag 7.098321 5.197345 5.463087 2.786901 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3614463 0.1503152 0.1101896 Leave Link 202 at Sun Jun 8 22:15:19 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 862.8804863079 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 22:15:21 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2513 LenP2D= 11249. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 164350 NUsed= 168701 NTot= 168717 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 22:15:29 2008, MaxMem= 6291456 cpu: 7.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 22:15:29 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6070.28452734236 Leave Link 401 at Sun Jun 8 22:15:53 2008, MaxMem= 6291456 cpu: 23.5 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168700 words used for storage of precomputed grid. IEnd= 270653 IEndB= 270653 NGot= 6291456 MDV= 6063204 LenX= 6063204 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229049204984 DIIS: error= 5.70D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229049204984 IErMin= 1 ErrMin= 5.70D-04 ErrMax= 5.70D-04 EMaxC= 1.00D-01 BMatC= 6.93D-05 BMatP= 6.93D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.70D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.99D-05 MaxDP=1.47D-03 OVMax= 2.42D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.99D-05 CP: 1.00D+00 E= -831.229099727001 Delta-E= -0.000050522017 Rises=F Damp=F DIIS: error= 8.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229099727001 IErMin= 2 ErrMin= 8.38D-05 ErrMax= 8.38D-05 EMaxC= 1.00D-01 BMatC= 9.62D-07 BMatP= 6.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.930D-01 0.109D+01 Coeff: -0.930D-01 0.109D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=2.34D-04 DE=-5.05D-05 OVMax= 3.38D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.58D-06 CP: 1.00D+00 1.09D+00 E= -831.229100477319 Delta-E= -0.000000750318 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229100477319 IErMin= 3 ErrMin= 1.73D-05 ErrMax= 1.73D-05 EMaxC= 1.00D-01 BMatC= 9.95D-08 BMatP= 9.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-01 0.287D+00 0.741D+00 Coeff: -0.282D-01 0.287D+00 0.741D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.20D-06 MaxDP=8.19D-05 DE=-7.50D-07 OVMax= 1.43D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.58D-06 CP: 1.00D+00 1.10D+00 8.10D-01 E= -831.229100506221 Delta-E= -0.000000028903 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229100506221 IErMin= 4 ErrMin= 1.39D-05 ErrMax= 1.39D-05 EMaxC= 1.00D-01 BMatC= 5.23D-08 BMatP= 9.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.667D-02 0.548D-01 0.422D+00 0.530D+00 Coeff: -0.667D-02 0.548D-01 0.422D+00 0.530D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=2.36D-05 DE=-2.89D-08 OVMax= 3.90D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.11D-07 CP: 1.00D+00 1.10D+00 8.36D-01 7.66D-01 E= -831.229100520730 Delta-E= -0.000000014508 Rises=F Damp=F DIIS: error= 2.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229100520730 IErMin= 5 ErrMin= 2.44D-06 ErrMax= 2.44D-06 EMaxC= 1.00D-01 BMatC= 2.98D-09 BMatP= 5.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-03-0.273D-02 0.129D+00 0.241D+00 0.633D+00 Coeff: -0.440D-03-0.273D-02 0.129D+00 0.241D+00 0.633D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.95D-07 MaxDP=9.47D-06 DE=-1.45D-08 OVMax= 1.70D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.23D-07 CP: 1.00D+00 1.10D+00 8.54D-01 7.58D-01 8.12D-01 E= -831.229100521420 Delta-E= -0.000000000690 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229100521420 IErMin= 6 ErrMin= 2.08D-06 ErrMax= 2.08D-06 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 2.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.729D-03-0.107D-01 0.217D-01 0.836D-01 0.439D+00 0.465D+00 Coeff: 0.729D-03-0.107D-01 0.217D-01 0.836D-01 0.439D+00 0.465D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=6.30D-06 DE=-6.90D-10 OVMax= 8.57D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.10D+00 8.58D-01 7.58D-01 8.66D-01 CP: 7.89D-01 E= -831.229100521261 Delta-E= 0.000000000159 Rises=F Damp=F DIIS: error= 4.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -831.229100521420 IErMin= 7 ErrMin= 4.25D-07 ErrMax= 4.25D-07 EMaxC= 1.00D-01 BMatC= 8.23D-11 BMatP= 1.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.423D-03-0.501D-02-0.821D-02 0.730D-02 0.126D+00 0.243D+00 Coeff-Com: 0.637D+00 Coeff: 0.423D-03-0.501D-02-0.821D-02 0.730D-02 0.126D+00 0.243D+00 Coeff: 0.637D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.64D-08 MaxDP=2.20D-06 DE= 1.59D-10 OVMax= 3.25D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.48D-08 CP: 1.00D+00 1.10D+00 8.57D-01 7.73D-01 8.86D-01 CP: 7.84D-01 8.10D-01 E= -831.229100521492 Delta-E= -0.000000000231 Rises=F Damp=F DIIS: error= 6.90D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.229100521492 IErMin= 8 ErrMin= 6.90D-08 ErrMax= 6.90D-08 EMaxC= 1.00D-01 BMatC= 2.75D-12 BMatP= 8.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.529D-04-0.448D-03-0.311D-02-0.401D-02-0.599D-03 0.249D-01 Coeff-Com: 0.151D+00 0.832D+00 Coeff: 0.529D-04-0.448D-03-0.311D-02-0.401D-02-0.599D-03 0.249D-01 Coeff: 0.151D+00 0.832D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=1.10D-06 DE=-2.31D-10 OVMax= 1.17D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 1.10D+00 8.56D-01 7.75D-01 8.91D-01 CP: 8.06D-01 8.60D-01 1.20D+00 E= -831.229100521340 Delta-E= 0.000000000152 Rises=F Damp=F DIIS: error= 5.54D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -831.229100521492 IErMin= 9 ErrMin= 5.54D-08 ErrMax= 5.54D-08 EMaxC= 1.00D-01 BMatC= 1.87D-12 BMatP= 2.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.719D-04 0.977D-03 0.134D-03-0.432D-02-0.312D-01-0.468D-01 Coeff-Com: -0.713D-01 0.530D+00 0.623D+00 Coeff: -0.719D-04 0.977D-03 0.134D-03-0.432D-02-0.312D-01-0.468D-01 Coeff: -0.713D-01 0.530D+00 0.623D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=5.29D-07 DE= 1.52D-10 OVMax= 9.02D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 4.36D-09 CP: 1.00D+00 1.10D+00 8.57D-01 7.75D-01 8.95D-01 CP: 8.18D-01 9.02D-01 1.31D+00 7.29D-01 E= -831.229100521589 Delta-E= -0.000000000249 Rises=F Damp=F DIIS: error= 1.27D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.229100521589 IErMin=10 ErrMin= 1.27D-08 ErrMax= 1.27D-08 EMaxC= 1.00D-01 BMatC= 4.37D-14 BMatP= 1.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-04 0.318D-03 0.200D-03-0.108D-02-0.956D-02-0.152D-01 Coeff-Com: -0.282D-01 0.114D+00 0.191D+00 0.748D+00 Coeff: -0.245D-04 0.318D-03 0.200D-03-0.108D-02-0.956D-02-0.152D-01 Coeff: -0.282D-01 0.114D+00 0.191D+00 0.748D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.22D-09 MaxDP=7.96D-08 DE=-2.49D-10 OVMax= 1.16D-07 SCF Done: E(UB+HF-LYP) = -831.229100522 A.U. after 10 cycles Convg = 0.2221D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627979813898D+02 PE=-3.539212851756D+03 EE= 1.382305283537D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 22:22:56 2008, MaxMem= 6291456 cpu: 421.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2513 LenP2D= 11249. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 22:23:07 2008, MaxMem= 6291456 cpu: 11.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 22:23:08 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 22:24:26 2008, MaxMem= 6291456 cpu: 78.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.92602950D+00 2.56886108D-01-4.82903432D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069227 -0.000055311 -0.000036240 2 6 -0.000040105 0.000018381 -0.000034511 3 6 0.000056306 -0.000039424 -0.000024255 4 6 -0.000051173 0.000062436 0.000006367 5 6 0.000256253 -0.000261504 0.000145301 6 7 -0.000238312 0.000266940 -0.000163460 7 1 -0.000004407 0.000011312 0.000003037 8 1 0.000018656 -0.000006284 -0.000001662 9 1 0.000016070 -0.000008976 0.000067067 10 1 0.000013980 -0.000018092 -0.000006033 11 1 -0.000019081 0.000040977 -0.000058764 12 47 -0.000112914 -0.000088542 0.000082089 13 47 0.000008150 0.000005370 0.000094174 14 47 0.000026457 0.000108372 -0.000039331 15 47 0.000000895 -0.000035654 -0.000033778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266940 RMS 0.000094073 Leave Link 716 at Sun Jun 8 22:24:26 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000213373 RMS 0.000057961 Search for a local minimum. Step number 30 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Trust test= 1.57D+00 RLast= 1.85D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00076 0.00167 0.00468 0.01048 0.01783 Eigenvalues --- 0.01991 0.02008 0.02025 0.02033 0.02078 Eigenvalues --- 0.02133 0.02159 0.02776 0.04606 0.06903 Eigenvalues --- 0.07123 0.08072 0.10284 0.14345 0.15976 Eigenvalues --- 0.16000 0.16032 0.16253 0.19603 0.22063 Eigenvalues --- 0.22219 0.23088 0.28584 0.35298 0.35397 Eigenvalues --- 0.35402 0.35426 0.35483 0.41336 0.42095 Eigenvalues --- 0.44453 0.45594 0.50545 0.611071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.81958304D-06. Quartic linear search produced a step of 0.74477. Iteration 1 RMS(Cart)= 0.00432876 RMS(Int)= 0.00002615 Iteration 2 RMS(Cart)= 0.00003086 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65029 0.00002 -0.00007 -0.00012 -0.00018 2.65011 R2 2.57917 -0.00011 0.00010 0.00021 0.00031 2.57949 R3 2.05015 -0.00001 -0.00001 -0.00002 -0.00003 2.05012 R4 2.66027 0.00002 0.00006 0.00010 0.00017 2.66044 R5 2.05026 0.00000 0.00000 0.00001 0.00001 2.05027 R6 2.66029 -0.00001 -0.00009 -0.00011 -0.00020 2.66009 R7 2.05209 0.00001 0.00000 0.00000 0.00000 2.05209 R8 2.65084 -0.00001 0.00010 0.00017 0.00026 2.65111 R9 2.05019 0.00001 0.00000 -0.00001 0.00000 2.05019 R10 2.57767 0.00021 -0.00015 -0.00028 -0.00044 2.57723 R11 2.05018 -0.00003 0.00000 0.00002 0.00002 2.05020 R12 4.21914 -0.00012 0.00017 0.00026 0.00044 4.21957 R13 5.20359 -0.00012 0.00000 0.00068 0.00068 5.20427 R14 5.31119 0.00009 -0.00085 -0.00136 -0.00221 5.30898 R15 5.16177 0.00004 0.00001 -0.00043 -0.00042 5.16135 R16 5.26648 -0.00001 0.00045 0.00028 0.00073 5.26721 A1 2.13097 -0.00004 -0.00003 -0.00004 -0.00007 2.13090 A2 2.11105 0.00004 0.00007 0.00008 0.00015 2.11120 A3 2.04117 -0.00001 -0.00004 -0.00004 -0.00008 2.04109 A4 2.07689 -0.00001 0.00001 0.00004 0.00005 2.07695 A5 2.08846 0.00006 0.00006 -0.00002 0.00003 2.08850 A6 2.11783 -0.00006 -0.00007 -0.00002 -0.00009 2.11774 A7 2.07566 0.00006 0.00000 -0.00003 -0.00003 2.07562 A8 2.10390 -0.00005 -0.00006 -0.00004 -0.00010 2.10380 A9 2.10362 0.00000 0.00006 0.00007 0.00013 2.10376 A10 2.07706 -0.00001 -0.00001 -0.00002 -0.00003 2.07703 A11 2.11704 0.00001 0.00007 0.00011 0.00018 2.11722 A12 2.08909 -0.00001 -0.00006 -0.00009 -0.00015 2.08893 A13 2.13089 -0.00009 0.00002 0.00005 0.00007 2.13096 A14 2.11077 0.00011 -0.00005 -0.00019 -0.00024 2.11054 A15 2.04152 -0.00002 0.00003 0.00014 0.00017 2.04169 A16 2.07491 0.00008 0.00001 -0.00001 0.00001 2.07491 A17 2.09752 0.00010 -0.00050 -0.00054 -0.00104 2.09648 A18 2.11067 -0.00018 0.00050 0.00056 0.00106 2.11173 A19 2.54336 0.00008 0.00008 -0.00020 -0.00011 2.54325 A20 2.38080 0.00011 0.00254 0.00323 0.00574 2.38654 A21 2.71094 -0.00003 0.00015 -0.00233 -0.00220 2.70874 A22 3.17677 0.00012 0.00302 0.01052 0.01353 3.19030 A23 2.96880 -0.00006 0.00178 -0.00586 -0.00409 2.96471 A24 2.23041 0.00007 -0.00430 0.01133 0.00703 2.23745 D1 -0.00025 0.00000 0.00004 0.00000 0.00004 -0.00022 D2 -3.14043 0.00001 0.00004 0.00006 0.00009 -3.14033 D3 3.14006 0.00000 -0.00006 -0.00026 -0.00032 3.13973 D4 -0.00012 0.00000 -0.00006 -0.00021 -0.00026 -0.00038 D5 -0.00018 0.00000 0.00000 0.00017 0.00017 -0.00001 D6 3.12776 -0.00002 0.00058 0.00130 0.00188 3.12964 D7 -3.14054 0.00000 0.00009 0.00042 0.00051 -3.14003 D8 -0.01260 -0.00002 0.00068 0.00155 0.00222 -0.01038 D9 0.00062 0.00000 -0.00003 -0.00010 -0.00012 0.00050 D10 -3.14004 0.00000 -0.00005 -0.00005 -0.00010 -3.14014 D11 3.14077 0.00000 -0.00002 -0.00016 -0.00018 3.14059 D12 0.00011 0.00000 -0.00005 -0.00011 -0.00016 -0.00005 D13 -0.00057 0.00000 -0.00002 0.00003 0.00001 -0.00056 D14 -3.14091 0.00000 0.00006 0.00013 0.00019 -3.14071 D15 3.14010 0.00000 0.00001 -0.00002 -0.00001 3.14009 D16 -0.00024 0.00000 0.00009 0.00009 0.00017 -0.00007 D17 0.00014 0.00001 0.00006 0.00014 0.00020 0.00034 D18 -3.13947 0.00000 0.00010 0.00020 0.00030 -3.13916 D19 3.14050 0.00000 -0.00002 0.00004 0.00002 3.14052 D20 0.00089 -0.00001 0.00003 0.00010 0.00012 0.00102 D21 0.00024 0.00000 -0.00005 -0.00024 -0.00029 -0.00005 D22 -3.12759 0.00002 -0.00063 -0.00137 -0.00200 -3.12959 D23 3.13992 0.00001 -0.00009 -0.00030 -0.00039 3.13953 D24 0.01209 0.00002 -0.00067 -0.00142 -0.00210 0.00999 D25 1.62294 0.00004 0.00810 -0.01247 -0.00437 1.61857 D26 -1.53259 0.00002 0.00870 -0.01133 -0.00263 -1.53522 D27 -0.06448 0.00003 0.00266 0.00860 0.01128 -0.05320 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.017573 0.001800 NO RMS Displacement 0.004338 0.001200 NO Predicted change in Energy=-1.076297D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 22:24:29 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.464011 0.525728 -0.144309 2 6 0 0.103689 0.778228 1.187260 3 6 0 0.858460 0.192622 2.221383 4 6 0 1.951918 -0.627796 1.885583 5 6 0 2.255043 -0.836865 0.531867 6 7 0 1.524057 -0.270049 -0.470313 7 1 0 0.600761 0.370213 3.261229 8 1 0 -0.096355 0.959131 -0.965958 9 1 0 -0.747281 1.416265 1.401479 10 1 0 2.559240 -1.099007 2.651190 11 1 0 3.089288 -1.465079 0.237882 12 47 0 2.025489 -0.646097 -2.613444 13 47 0 1.868459 -1.955424 -5.031171 14 47 0 3.553784 0.183476 -4.819981 15 47 0 5.344706 2.241766 -5.390086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402377 0.000000 3 C 2.421373 1.407844 0.000000 4 C 2.768564 2.424976 1.407657 0.000000 5 C 2.349823 2.768824 2.421726 1.402906 0.000000 6 N 1.365005 2.421545 2.811106 2.421012 1.363813 7 H 3.411828 2.171383 1.085922 2.171186 3.412199 8 H 1.084876 2.170044 3.414433 3.852927 3.316347 9 H 2.156327 1.084957 2.178979 3.420266 3.853151 10 H 3.852864 3.420063 2.178461 1.084912 2.157032 11 H 3.316845 3.853251 3.414505 2.170156 1.084917 12 Ag 3.147700 4.490809 5.043903 4.499666 3.159440 13 Ag 5.657739 7.018272 7.631104 7.043511 5.687531 14 Ag 5.614779 6.952972 7.539606 6.941810 5.600901 15 Ag 7.367777 8.536491 9.069722 8.525301 7.354829 6 7 8 9 10 6 N 0.000000 7 H 3.897027 0.000000 8 H 2.093391 4.324570 0.000000 9 H 3.392085 2.523908 2.497485 0.000000 10 H 3.391542 2.523171 4.936788 4.338370 0.000000 11 H 2.092745 4.324545 4.180233 4.937142 2.497803 12 Ag 2.232903 6.129805 3.129408 5.297282 5.310969 13 Ag 4.874476 8.705144 5.374112 7.719415 7.760754 14 Ag 4.821315 8.605880 5.364573 7.663256 7.645409 15 Ag 6.716453 10.042558 7.129040 9.160737 9.142303 11 12 13 14 15 11 H 0.000000 12 Ag 3.151580 0.000000 13 Ag 5.430817 2.753979 0.000000 14 Ag 5.339987 2.809392 2.731266 0.000000 15 Ag 7.106450 5.202566 5.461641 2.787289 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3622034 0.1500570 0.1101146 Leave Link 202 at Sun Jun 8 22:24:30 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 862.8070667604 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 22:24:31 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2512 LenP2D= 11248. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 164350 NUsed= 168701 NTot= 168717 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 22:24:39 2008, MaxMem= 6291456 cpu: 7.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 22:24:39 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Leave Link 401 at Sun Jun 8 22:24:40 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168700 words used for storage of precomputed grid. IEnd= 270653 IEndB= 270653 NGot= 6291456 MDV= 6063204 LenX= 6063204 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229094293579 DIIS: error= 1.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229094293579 IErMin= 1 ErrMin= 1.07D-04 ErrMax= 1.07D-04 EMaxC= 1.00D-01 BMatC= 9.04D-06 BMatP= 9.04D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.02D-05 MaxDP=1.73D-03 OVMax= 1.40D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.02D-05 CP: 1.00D+00 E= -831.229101882344 Delta-E= -0.000007588766 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229101882344 IErMin= 2 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 9.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-01 0.106D+01 Coeff: -0.586D-01 0.106D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.94D-06 MaxDP=1.91D-04 DE=-7.59D-06 OVMax= 2.93D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.22D-06 CP: 1.00D+00 1.08D+00 E= -831.229101976221 Delta-E= -0.000000093877 Rises=F Damp=F DIIS: error= 2.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229101976221 IErMin= 2 ErrMin= 1.23D-05 ErrMax= 2.35D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-01 0.574D+00 0.465D+00 Coeff: -0.393D-01 0.574D+00 0.465D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=4.98D-05 DE=-9.39D-08 OVMax= 1.13D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.83D-06 CP: 1.00D+00 1.08D+00 7.26D-01 E= -831.229102022049 Delta-E= -0.000000045829 Rises=F Damp=F DIIS: error= 7.22D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229102022049 IErMin= 4 ErrMin= 7.22D-06 ErrMax= 7.22D-06 EMaxC= 1.00D-01 BMatC= 1.70D-08 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.108D+00 0.262D+00 0.641D+00 Coeff: -0.102D-01 0.108D+00 0.262D+00 0.641D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.77D-07 MaxDP=1.78D-05 DE=-4.58D-08 OVMax= 3.25D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.65D-07 CP: 1.00D+00 1.08D+00 7.37D-01 9.57D-01 E= -831.229102027043 Delta-E= -0.000000004994 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229102027043 IErMin= 5 ErrMin= 2.39D-06 ErrMax= 2.39D-06 EMaxC= 1.00D-01 BMatC= 2.77D-09 BMatP= 1.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-03-0.157D-01 0.944D-01 0.351D+00 0.570D+00 Coeff: -0.520D-03-0.157D-01 0.944D-01 0.351D+00 0.570D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=9.32D-06 DE=-4.99D-09 OVMax= 1.78D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.52D-07 CP: 1.00D+00 1.08D+00 7.65D-01 9.83D-01 8.85D-01 E= -831.229102027810 Delta-E= -0.000000000767 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229102027810 IErMin= 6 ErrMin= 1.42D-06 ErrMax= 1.42D-06 EMaxC= 1.00D-01 BMatC= 7.23D-10 BMatP= 2.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-02-0.307D-01 0.166D-01 0.112D+00 0.369D+00 0.532D+00 Coeff: 0.158D-02-0.307D-01 0.166D-01 0.112D+00 0.369D+00 0.532D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=4.15D-06 DE=-7.67D-10 OVMax= 8.97D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 1.00D+00 1.08D+00 7.79D-01 9.91D-01 8.94D-01 CP: 9.54D-01 E= -831.229102027437 Delta-E= 0.000000000372 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -831.229102027810 IErMin= 7 ErrMin= 2.94D-07 ErrMax= 2.94D-07 EMaxC= 1.00D-01 BMatC= 5.14D-11 BMatP= 7.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.775D-03-0.121D-01-0.452D-02 0.778D-02 0.909D-01 0.243D+00 Coeff-Com: 0.675D+00 Coeff: 0.775D-03-0.121D-01-0.452D-02 0.778D-02 0.909D-01 0.243D+00 Coeff: 0.675D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.28D-08 MaxDP=2.15D-06 DE= 3.72D-10 OVMax= 3.31D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.78D-08 CP: 1.00D+00 1.08D+00 7.81D-01 1.00D+00 9.26D-01 CP: 1.04D+00 9.69D-01 E= -831.229102027438 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -831.229102027810 IErMin= 8 ErrMin= 2.40D-07 ErrMax= 2.40D-07 EMaxC= 1.00D-01 BMatC= 2.35D-11 BMatP= 5.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-03-0.254D-03-0.799D-02-0.246D-01-0.347D-01 0.248D-01 Coeff-Com: 0.460D+00 0.583D+00 Coeff: 0.125D-03-0.254D-03-0.799D-02-0.246D-01-0.347D-01 0.248D-01 Coeff: 0.460D+00 0.583D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.12D-08 MaxDP=1.14D-06 DE=-9.09D-13 OVMax= 1.71D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.08D+00 7.81D-01 1.01D+00 9.42D-01 CP: 1.08D+00 1.06D+00 7.93D-01 E= -831.229102027673 Delta-E= -0.000000000234 Rises=F Damp=F DIIS: error= 2.36D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 6 EnMin= -831.229102027810 IErMin= 9 ErrMin= 2.36D-08 ErrMax= 2.36D-08 EMaxC= 1.00D-01 BMatC= 3.49D-13 BMatP= 2.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.407D-04 0.110D-02-0.119D-02-0.644D-02-0.162D-01-0.170D-01 Coeff-Com: 0.513D-01 0.115D+00 0.873D+00 Coeff: -0.407D-04 0.110D-02-0.119D-02-0.644D-02-0.162D-01-0.170D-01 Coeff: 0.513D-01 0.115D+00 0.873D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.18D-09 MaxDP=3.22D-07 DE=-2.34D-10 OVMax= 7.30D-07 SCF Done: E(UB+HF-LYP) = -831.229102028 A.U. after 9 cycles Convg = 0.8179D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627981094919D+02 PE=-3.539067204589D+03 EE= 1.382232926309D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 22:31:07 2008, MaxMem= 6291456 cpu: 385.4 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2512 LenP2D= 11248. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 22:31:18 2008, MaxMem= 6291456 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 22:31:18 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 22:32:37 2008, MaxMem= 6291456 cpu: 78.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.93215677D+00 2.54385032D-01-4.83244830D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140226 -0.000136897 -0.000058251 2 6 -0.000050947 0.000019939 0.000021563 3 6 0.000009186 0.000007771 -0.000041692 4 6 -0.000015437 0.000010057 -0.000075124 5 6 0.000337567 -0.000317792 0.000291736 6 7 -0.000402300 0.000416338 -0.000279296 7 1 0.000000517 0.000005476 0.000005156 8 1 0.000020075 0.000016295 0.000000774 9 1 0.000019253 -0.000009093 0.000064391 10 1 0.000008991 -0.000011139 0.000003264 11 1 -0.000016532 0.000056717 -0.000074557 12 47 -0.000108413 -0.000176301 0.000158761 13 47 -0.000007431 0.000021792 0.000106912 14 47 0.000077429 0.000138643 -0.000093914 15 47 -0.000012183 -0.000041806 -0.000029722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416338 RMS 0.000141246 Leave Link 716 at Sun Jun 8 22:32:37 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000329081 RMS 0.000076580 Search for a local minimum. Step number 31 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Trust test= 1.40D+00 RLast= 2.16D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00061 0.00112 0.00465 0.01030 0.01752 Eigenvalues --- 0.01991 0.02007 0.02024 0.02032 0.02072 Eigenvalues --- 0.02133 0.02139 0.02778 0.04694 0.06909 Eigenvalues --- 0.07144 0.08084 0.10135 0.14658 0.15985 Eigenvalues --- 0.16000 0.16035 0.16304 0.20086 0.22064 Eigenvalues --- 0.22289 0.23315 0.27105 0.35298 0.35379 Eigenvalues --- 0.35402 0.35428 0.35442 0.41323 0.42085 Eigenvalues --- 0.44950 0.45755 0.50483 0.596821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.22343512D-06. Quartic linear search produced a step of 0.49254. Iteration 1 RMS(Cart)= 0.01505928 RMS(Int)= 0.00012033 Iteration 2 RMS(Cart)= 0.00012069 RMS(Int)= 0.00002304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65011 0.00006 -0.00009 0.00005 -0.00004 2.65007 R2 2.57949 -0.00018 0.00015 -0.00018 -0.00003 2.57946 R3 2.05012 0.00000 -0.00001 -0.00001 -0.00002 2.05010 R4 2.66044 0.00000 0.00008 -0.00001 0.00008 2.66052 R5 2.05027 0.00000 0.00001 -0.00001 0.00000 2.05027 R6 2.66009 0.00003 -0.00010 -0.00002 -0.00012 2.65996 R7 2.05209 0.00001 0.00000 0.00001 0.00001 2.05211 R8 2.65111 -0.00007 0.00013 -0.00004 0.00009 2.65119 R9 2.05019 0.00001 0.00000 0.00002 0.00001 2.05020 R10 2.57723 0.00033 -0.00021 0.00029 0.00008 2.57731 R11 2.05020 -0.00003 0.00001 -0.00006 -0.00005 2.05014 R12 4.21957 -0.00014 0.00021 -0.00079 -0.00057 4.21900 R13 5.20427 -0.00014 0.00033 -0.00047 -0.00017 5.20410 R14 5.30898 0.00015 -0.00109 -0.00002 -0.00109 5.30789 R15 5.16135 0.00005 -0.00021 0.00011 -0.00008 5.16126 R16 5.26721 -0.00002 0.00036 0.00045 0.00081 5.26803 A1 2.13090 -0.00003 -0.00003 -0.00009 -0.00012 2.13078 A2 2.11120 0.00003 0.00007 0.00012 0.00020 2.11139 A3 2.04109 0.00000 -0.00004 -0.00004 -0.00008 2.04101 A4 2.07695 -0.00001 0.00003 -0.00007 -0.00004 2.07690 A5 2.08850 0.00006 0.00002 0.00035 0.00036 2.08886 A6 2.11774 -0.00005 -0.00004 -0.00028 -0.00032 2.11742 A7 2.07562 0.00006 -0.00002 0.00015 0.00014 2.07576 A8 2.10380 -0.00005 -0.00005 -0.00018 -0.00022 2.10358 A9 2.10376 -0.00002 0.00007 0.00002 0.00009 2.10384 A10 2.07703 -0.00001 -0.00001 0.00000 -0.00002 2.07701 A11 2.11722 0.00000 0.00009 0.00002 0.00011 2.11733 A12 2.08893 0.00001 -0.00007 -0.00002 -0.00009 2.08884 A13 2.13096 -0.00010 0.00003 -0.00022 -0.00018 2.13078 A14 2.11054 0.00013 -0.00012 0.00047 0.00036 2.11089 A15 2.04169 -0.00003 0.00008 -0.00026 -0.00017 2.04151 A16 2.07491 0.00008 0.00000 0.00023 0.00023 2.07514 A17 2.09648 0.00017 -0.00051 -0.00025 -0.00076 2.09572 A18 2.11173 -0.00025 0.00052 0.00002 0.00054 2.11227 A19 2.54325 0.00007 -0.00005 0.00052 0.00048 2.54373 A20 2.38654 0.00011 0.00283 0.00666 0.00939 2.39593 A21 2.70874 -0.00002 -0.00108 0.00020 -0.00099 2.70775 A22 3.19030 0.00008 0.00666 0.00799 0.01459 3.20489 A23 2.96471 -0.00001 -0.00201 0.00518 0.00311 2.96783 A24 2.23745 0.00005 0.00346 -0.01142 -0.00792 2.22952 D1 -0.00022 0.00000 0.00002 0.00007 0.00009 -0.00013 D2 -3.14033 0.00000 0.00005 0.00005 0.00010 -3.14023 D3 3.13973 0.00000 -0.00016 -0.00004 -0.00020 3.13954 D4 -0.00038 0.00000 -0.00013 -0.00005 -0.00018 -0.00057 D5 -0.00001 0.00000 0.00008 -0.00002 0.00006 0.00005 D6 3.12964 -0.00004 0.00093 0.00015 0.00107 3.13071 D7 -3.14003 0.00000 0.00025 0.00008 0.00033 -3.13969 D8 -0.01038 -0.00004 0.00110 0.00025 0.00135 -0.00903 D9 0.00050 0.00000 -0.00006 -0.00005 -0.00011 0.00039 D10 -3.14014 0.00000 -0.00005 -0.00001 -0.00006 -3.14020 D11 3.14059 0.00000 -0.00009 -0.00004 -0.00013 3.14047 D12 -0.00005 0.00000 -0.00008 0.00001 -0.00007 -0.00012 D13 -0.00056 0.00000 0.00000 -0.00001 -0.00001 -0.00056 D14 -3.14071 0.00000 0.00009 0.00018 0.00028 -3.14044 D15 3.14009 0.00000 -0.00001 -0.00006 -0.00006 3.14002 D16 -0.00007 0.00000 0.00008 0.00014 0.00022 0.00015 D17 0.00034 0.00000 0.00010 0.00006 0.00016 0.00050 D18 -3.13916 -0.00001 0.00015 0.00002 0.00016 -3.13900 D19 3.14052 0.00000 0.00001 -0.00013 -0.00012 3.14040 D20 0.00102 -0.00001 0.00006 -0.00017 -0.00011 0.00090 D21 -0.00005 0.00000 -0.00014 -0.00005 -0.00019 -0.00023 D22 -3.12959 0.00003 -0.00098 -0.00021 -0.00120 -3.13079 D23 3.13953 0.00001 -0.00019 0.00000 -0.00019 3.13934 D24 0.00999 0.00004 -0.00103 -0.00017 -0.00120 0.00878 D25 1.61857 0.00004 -0.00215 0.01474 0.01261 1.63118 D26 -1.53522 0.00001 -0.00129 0.01491 0.01364 -1.52158 D27 -0.05320 0.00004 0.00556 0.01222 0.01784 -0.03536 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.066310 0.001800 NO RMS Displacement 0.015084 0.001200 NO Predicted change in Energy=-1.383855D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 22:32:40 2008, MaxMem= 6291456 cpu: 2.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455600 0.519800 -0.141842 2 6 0 0.096604 0.769906 1.190514 3 6 0 0.858518 0.190487 2.222938 4 6 0 1.957399 -0.621583 1.884834 5 6 0 2.258820 -0.828896 0.530420 6 7 0 1.520972 -0.267893 -0.470056 7 1 0 0.601881 0.366550 3.263313 8 1 0 -0.110120 0.948313 -0.962370 9 1 0 -0.758732 1.401299 1.407023 10 1 0 2.570118 -1.088022 2.649073 11 1 0 3.096969 -1.450824 0.234282 12 47 0 2.020108 -0.638166 -2.614411 13 47 0 1.856437 -1.939578 -5.035866 14 47 0 3.550898 0.191412 -4.818479 15 47 0 5.379796 2.214307 -5.396762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402357 0.000000 3 C 2.421358 1.407884 0.000000 4 C 2.768677 2.425053 1.407592 0.000000 5 C 2.350004 2.768948 2.421695 1.402951 0.000000 6 N 1.364991 2.421434 2.810902 2.420965 1.363854 7 H 3.411739 2.171289 1.085928 2.171184 3.412219 8 H 1.084864 2.170132 3.414491 3.853023 3.316440 9 H 2.156531 1.084957 2.178824 3.420193 3.853287 10 H 3.852984 3.420170 2.178475 1.084919 2.157022 11 H 3.316875 3.853338 3.414575 2.170388 1.084890 12 Ag 3.146771 4.489988 5.043402 4.499713 3.159640 13 Ag 5.653526 7.014708 7.630417 7.045807 5.690261 14 Ag 5.617797 6.955200 7.538599 6.937911 5.596536 15 Ag 7.398192 8.566832 9.088324 8.530927 7.357517 6 7 8 9 10 6 N 0.000000 7 H 3.896830 0.000000 8 H 2.093321 4.324556 0.000000 9 H 3.392149 2.523446 2.497982 0.000000 10 H 3.391501 2.523297 4.936887 4.338277 0.000000 11 H 2.092651 4.324736 4.180103 4.937242 2.498082 12 Ag 2.232599 6.129311 3.127943 5.296536 5.311228 13 Ag 4.873776 8.704511 5.366623 7.714363 7.764842 14 Ag 4.820825 8.604808 5.370804 7.667699 7.639582 15 Ag 6.732331 10.061787 7.169780 9.199674 9.139755 11 12 13 14 15 11 H 0.000000 12 Ag 3.151999 0.000000 13 Ag 5.436199 2.753889 0.000000 14 Ag 5.332296 2.808813 2.731222 0.000000 15 Ag 7.095994 5.212061 5.458852 2.787720 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3639824 0.1495077 0.1099721 Leave Link 202 at Sun Jun 8 22:32:41 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 862.6774434302 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 22:32:42 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2512 LenP2D= 11248. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 164350 NUsed= 168701 NTot= 168717 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 22:32:49 2008, MaxMem= 6291456 cpu: 7.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 22:32:50 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6070.47459678645 Leave Link 401 at Sun Jun 8 22:33:14 2008, MaxMem= 6291456 cpu: 23.5 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168700 words used for storage of precomputed grid. IEnd= 270653 IEndB= 270653 NGot= 6291456 MDV= 6063204 LenX= 6063204 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.228968271719 DIIS: error= 8.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.228968271719 IErMin= 1 ErrMin= 8.97D-04 ErrMax= 8.97D-04 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 1.81D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=2.61D-03 OVMax= 3.85D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.23D-04 CP: 1.00D+00 E= -831.229101819338 Delta-E= -0.000133547619 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229101819338 IErMin= 2 ErrMin= 1.32D-04 ErrMax= 1.32D-04 EMaxC= 1.00D-01 BMatC= 2.55D-06 BMatP= 1.81D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: -0.914D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.913D-01 0.109D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=5.04D-04 DE=-1.34D-04 OVMax= 5.99D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.61D-05 CP: 1.00D+00 1.09D+00 E= -831.229103833859 Delta-E= -0.000002014521 Rises=F Damp=F DIIS: error= 3.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229103833859 IErMin= 3 ErrMin= 3.14D-05 ErrMax= 3.14D-05 EMaxC= 1.00D-01 BMatC= 3.37D-07 BMatP= 2.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-01 0.316D+00 0.714D+00 Coeff: -0.306D-01 0.316D+00 0.714D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.77D-06 MaxDP=1.46D-04 DE=-2.01D-06 OVMax= 2.69D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.71D-06 CP: 1.00D+00 1.09D+00 8.02D-01 E= -831.229103934029 Delta-E= -0.000000100170 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229103934029 IErMin= 4 ErrMin= 2.33D-05 ErrMax= 2.33D-05 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 3.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.754D-02 0.634D-01 0.418D+00 0.526D+00 Coeff: -0.754D-02 0.634D-01 0.418D+00 0.526D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=4.24D-05 DE=-1.00D-07 OVMax= 8.04D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 1.00D+00 1.10D+00 8.29D-01 7.82D-01 E= -831.229103982184 Delta-E= -0.000000048155 Rises=F Damp=F DIIS: error= 6.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229103982184 IErMin= 5 ErrMin= 6.21D-06 ErrMax= 6.21D-06 EMaxC= 1.00D-01 BMatC= 1.62D-08 BMatP= 1.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.988D-03 0.129D-02 0.161D+00 0.285D+00 0.554D+00 Coeff: -0.988D-03 0.129D-02 0.161D+00 0.285D+00 0.554D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.56D-07 MaxDP=2.18D-05 DE=-4.82D-08 OVMax= 3.40D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.29D-07 CP: 1.00D+00 1.10D+00 8.47D-01 7.83D-01 8.08D-01 E= -831.229103986160 Delta-E= -0.000000003976 Rises=F Damp=F DIIS: error= 3.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229103986160 IErMin= 6 ErrMin= 3.68D-06 ErrMax= 3.68D-06 EMaxC= 1.00D-01 BMatC= 4.99D-09 BMatP= 1.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.847D-03-0.123D-01 0.232D-01 0.864D-01 0.379D+00 0.523D+00 Coeff: 0.847D-03-0.123D-01 0.232D-01 0.864D-01 0.379D+00 0.523D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=1.12D-05 DE=-3.98D-09 OVMax= 1.49D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.60D-07 CP: 1.00D+00 1.10D+00 8.54D-01 7.83D-01 8.61D-01 CP: 8.64D-01 E= -831.229103987358 Delta-E= -0.000000001198 Rises=F Damp=F DIIS: error= 6.05D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.229103987358 IErMin= 7 ErrMin= 6.05D-07 ErrMax= 6.05D-07 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 4.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.495D-03-0.564D-02-0.118D-01 0.848D-03 0.875D-01 0.231D+00 Coeff-Com: 0.697D+00 Coeff: 0.495D-03-0.564D-02-0.118D-01 0.848D-03 0.875D-01 0.231D+00 Coeff: 0.697D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=5.54D-06 DE=-1.20D-09 OVMax= 6.70D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.17D-08 CP: 1.00D+00 1.10D+00 8.53D-01 8.00D-01 8.90D-01 CP: 8.87D-01 8.87D-01 E= -831.229103987890 Delta-E= -0.000000000532 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.229103987890 IErMin= 8 ErrMin= 1.58D-07 ErrMax= 1.58D-07 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 2.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.817D-04-0.659D-03-0.515D-02-0.684D-02-0.489D-02 0.259D-01 Coeff-Com: 0.209D+00 0.783D+00 Coeff: 0.817D-04-0.659D-03-0.515D-02-0.684D-02-0.489D-02 0.259D-01 Coeff: 0.209D+00 0.783D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.61D-08 MaxDP=2.27D-06 DE=-5.32D-10 OVMax= 2.56D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.10D-08 CP: 1.00D+00 1.10D+00 8.53D-01 8.03D-01 8.97D-01 CP: 9.12D-01 9.50D-01 1.15D+00 E= -831.229103988587 Delta-E= -0.000000000697 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.229103988587 IErMin= 9 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 8.21D-12 BMatP= 1.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.793D-04 0.109D-02 0.145D-03-0.424D-02-0.251D-01-0.464D-01 Coeff-Com: -0.652D-01 0.481D+00 0.659D+00 Coeff: -0.793D-04 0.109D-02 0.145D-03-0.424D-02-0.251D-01-0.464D-01 Coeff: -0.652D-01 0.481D+00 0.659D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=1.13D-06 DE=-6.97D-10 OVMax= 2.42D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.34D-09 CP: 1.00D+00 1.10D+00 8.54D-01 8.03D-01 9.02D-01 CP: 9.27D-01 9.90D-01 1.27D+00 7.28D-01 E= -831.229103988888 Delta-E= -0.000000000301 Rises=F Damp=F DIIS: error= 3.06D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.229103988888 IErMin=10 ErrMin= 3.06D-08 ErrMax= 3.06D-08 EMaxC= 1.00D-01 BMatC= 3.00D-13 BMatP= 8.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-04 0.472D-03 0.249D-03-0.142D-02-0.100D-01-0.198D-01 Coeff-Com: -0.352D-01 0.157D+00 0.275D+00 0.634D+00 Coeff: -0.359D-04 0.472D-03 0.249D-03-0.142D-02-0.100D-01-0.198D-01 Coeff: -0.352D-01 0.157D+00 0.275D+00 0.634D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.32D-09 MaxDP=1.62D-07 DE=-3.01D-10 OVMax= 2.15D-07 SCF Done: E(UB+HF-LYP) = -831.229103989 A.U. after 10 cycles Convg = 0.4316D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627980970957D+02 PE=-3.538809651913D+03 EE= 1.382105007398D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 22:40:31 2008, MaxMem= 6291456 cpu: 435.2 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2512 LenP2D= 11248. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 22:40:42 2008, MaxMem= 6291456 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 22:40:42 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 22:42:01 2008, MaxMem= 6291456 cpu: 78.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.94372639D+00 2.48533296D-01-4.83709209D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134728 -0.000156640 -0.000020427 2 6 -0.000032539 0.000005785 0.000073484 3 6 -0.000045566 0.000054742 -0.000035813 4 6 0.000041126 -0.000062745 -0.000123948 5 6 0.000256187 -0.000239463 0.000270082 6 7 -0.000376882 0.000419312 -0.000269903 7 1 0.000013341 -0.000003983 0.000006586 8 1 0.000014714 0.000039236 0.000008248 9 1 0.000016173 -0.000002406 0.000029057 10 1 0.000003830 0.000002298 0.000009724 11 1 0.000002180 0.000044491 -0.000050589 12 47 -0.000108865 -0.000232084 0.000157496 13 47 -0.000003772 0.000027738 0.000106311 14 47 0.000110148 0.000146855 -0.000132373 15 47 -0.000024803 -0.000043135 -0.000027937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419312 RMS 0.000135687 Leave Link 716 at Sun Jun 8 22:42:01 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000282454 RMS 0.000074282 Search for a local minimum. Step number 32 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Trust test= 1.42D+00 RLast= 3.24D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00067 0.00112 0.00358 0.00990 0.01756 Eigenvalues --- 0.01991 0.02008 0.02023 0.02033 0.02075 Eigenvalues --- 0.02134 0.02138 0.02795 0.04880 0.06916 Eigenvalues --- 0.07206 0.08156 0.09746 0.15079 0.15989 Eigenvalues --- 0.16000 0.16039 0.16232 0.18498 0.21941 Eigenvalues --- 0.22073 0.22877 0.25070 0.35296 0.35312 Eigenvalues --- 0.35402 0.35423 0.35443 0.41313 0.42050 Eigenvalues --- 0.44884 0.46155 0.48806 0.526451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.51600296D-06. Quartic linear search produced a step of 0.63504. Iteration 1 RMS(Cart)= 0.00833388 RMS(Int)= 0.00008176 Iteration 2 RMS(Cart)= 0.00010510 RMS(Int)= 0.00002733 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65007 0.00006 -0.00002 0.00001 -0.00001 2.65006 R2 2.57946 -0.00015 -0.00002 -0.00005 -0.00006 2.57940 R3 2.05010 0.00001 -0.00002 -0.00001 -0.00002 2.05007 R4 2.66052 -0.00003 0.00005 0.00000 0.00005 2.66056 R5 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R6 2.65996 0.00007 -0.00008 0.00001 -0.00007 2.65990 R7 2.05211 0.00000 0.00001 0.00000 0.00001 2.05212 R8 2.65119 -0.00011 0.00005 -0.00002 0.00004 2.65123 R9 2.05020 0.00000 0.00001 0.00000 0.00001 2.05021 R10 2.57731 0.00028 0.00005 0.00010 0.00015 2.57745 R11 2.05014 -0.00001 -0.00003 -0.00001 -0.00004 2.05011 R12 4.21900 -0.00009 -0.00036 -0.00033 -0.00069 4.21831 R13 5.20410 -0.00014 -0.00011 0.00035 0.00022 5.20431 R14 5.30789 0.00019 -0.00069 0.00041 -0.00027 5.30762 R15 5.16126 0.00004 -0.00005 -0.00059 -0.00063 5.16063 R16 5.26803 -0.00003 0.00052 -0.00013 0.00038 5.26841 A1 2.13078 -0.00001 -0.00008 -0.00004 -0.00011 2.13066 A2 2.11139 0.00000 0.00012 0.00004 0.00016 2.11156 A3 2.04101 0.00001 -0.00005 0.00000 -0.00005 2.04096 A4 2.07690 -0.00001 -0.00003 0.00000 -0.00003 2.07687 A5 2.08886 0.00003 0.00023 0.00003 0.00026 2.08913 A6 2.11742 -0.00002 -0.00020 -0.00003 -0.00023 2.11719 A7 2.07576 0.00004 0.00009 0.00004 0.00013 2.07589 A8 2.10358 -0.00002 -0.00014 -0.00003 -0.00017 2.10341 A9 2.10384 -0.00002 0.00005 -0.00001 0.00005 2.10389 A10 2.07701 0.00000 -0.00001 -0.00001 -0.00002 2.07699 A11 2.11733 -0.00001 0.00007 0.00000 0.00007 2.11741 A12 2.08884 0.00002 -0.00006 0.00001 -0.00005 2.08879 A13 2.13078 -0.00006 -0.00012 -0.00006 -0.00017 2.13061 A14 2.11089 0.00008 0.00023 0.00007 0.00029 2.11118 A15 2.04151 -0.00002 -0.00011 -0.00001 -0.00012 2.04139 A16 2.07514 0.00004 0.00014 0.00007 0.00021 2.07535 A17 2.09572 0.00024 -0.00048 0.00068 0.00020 2.09592 A18 2.11227 -0.00028 0.00034 -0.00074 -0.00040 2.11187 A19 2.54373 0.00007 0.00031 0.00023 0.00056 2.54429 A20 2.39593 0.00010 0.00597 0.00479 0.01066 2.40659 A21 2.70775 -0.00002 -0.00063 -0.00264 -0.00339 2.70436 A22 3.20489 0.00006 0.00927 0.01282 0.02200 3.22690 A23 2.96783 0.00001 0.00198 -0.00572 -0.00381 2.96402 A24 2.22952 0.00006 -0.00503 0.01146 0.00647 2.23599 D1 -0.00013 0.00000 0.00006 -0.00003 0.00003 -0.00010 D2 -3.14023 0.00000 0.00006 -0.00001 0.00005 -3.14018 D3 3.13954 0.00001 -0.00013 -0.00012 -0.00024 3.13929 D4 -0.00057 0.00001 -0.00012 -0.00010 -0.00022 -0.00078 D5 0.00005 0.00000 0.00004 0.00007 0.00010 0.00015 D6 3.13071 -0.00004 0.00068 0.00017 0.00086 3.13157 D7 -3.13969 -0.00001 0.00021 0.00016 0.00037 -3.13933 D8 -0.00903 -0.00005 0.00086 0.00026 0.00112 -0.00791 D9 0.00039 0.00000 -0.00007 0.00000 -0.00007 0.00032 D10 -3.14020 0.00000 -0.00003 -0.00004 -0.00008 -3.14028 D11 3.14047 0.00000 -0.00008 -0.00002 -0.00010 3.14037 D12 -0.00012 0.00000 -0.00004 -0.00006 -0.00010 -0.00023 D13 -0.00056 0.00000 0.00000 0.00000 -0.00001 -0.00057 D14 -3.14044 0.00000 0.00018 0.00002 0.00020 -3.14024 D15 3.14002 0.00000 -0.00004 0.00004 0.00000 3.14002 D16 0.00015 0.00000 0.00014 0.00006 0.00020 0.00035 D17 0.00050 -0.00001 0.00010 0.00005 0.00015 0.00064 D18 -3.13900 -0.00001 0.00010 0.00002 0.00012 -3.13888 D19 3.14040 0.00000 -0.00007 0.00002 -0.00006 3.14034 D20 0.00090 0.00000 -0.00007 -0.00001 -0.00008 0.00082 D21 -0.00023 0.00001 -0.00012 -0.00008 -0.00019 -0.00043 D22 -3.13079 0.00004 -0.00076 -0.00019 -0.00096 -3.13175 D23 3.13934 0.00001 -0.00012 -0.00005 -0.00017 3.13917 D24 0.00878 0.00004 -0.00077 -0.00016 -0.00093 0.00785 D25 1.63118 0.00002 0.00801 -0.01192 -0.00389 1.62729 D26 -1.52158 -0.00001 0.00866 -0.01181 -0.00311 -1.52469 D27 -0.03536 0.00002 0.01133 0.01186 0.02328 -0.01209 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.032397 0.001800 NO RMS Displacement 0.008367 0.001200 NO Predicted change in Energy=-1.734023D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 22:42:04 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452365 0.519552 -0.139540 2 6 0 0.094015 0.767725 1.193345 3 6 0 0.857708 0.188451 2.224568 4 6 0 1.957570 -0.621583 1.884914 5 6 0 2.258284 -0.827175 0.530059 6 7 0 1.518725 -0.266125 -0.469231 7 1 0 0.601531 0.363192 3.265284 8 1 0 -0.114707 0.947725 -0.959296 9 1 0 -0.762132 1.397467 1.411448 10 1 0 2.571516 -1.087958 2.648214 11 1 0 3.097022 -1.447550 0.232406 12 47 0 2.018211 -0.632419 -2.613807 13 47 0 1.866440 -1.940240 -5.032713 14 47 0 3.542548 0.205175 -4.819134 15 47 0 5.396175 2.200877 -5.413905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402350 0.000000 3 C 2.421350 1.407909 0.000000 4 C 2.768798 2.425135 1.407556 0.000000 5 C 2.350188 2.769064 2.421667 1.402971 0.000000 6 N 1.364957 2.421323 2.810718 2.420936 1.363930 7 H 3.411674 2.171209 1.085933 2.171185 3.412222 8 H 1.084852 2.170214 3.414540 3.853127 3.316555 9 H 2.156687 1.084957 2.178708 3.420162 3.853413 10 H 3.853110 3.420265 2.178493 1.084925 2.157012 11 H 3.316933 3.853427 3.414635 2.170565 1.084870 12 Ag 3.146571 4.489692 5.042863 4.499142 3.159028 13 Ag 5.656265 7.017006 7.630007 7.042778 5.686554 14 Ag 5.616642 6.954045 7.538062 6.938295 5.597227 15 Ag 7.422065 8.592007 9.110095 8.547693 7.371986 6 7 8 9 10 6 N 0.000000 7 H 3.896650 0.000000 8 H 2.093250 4.324552 0.000000 9 H 3.392167 2.523096 2.498370 0.000000 10 H 3.391495 2.523380 4.936996 4.338218 0.000000 11 H 2.092625 4.324882 4.180035 4.937340 2.498318 12 Ag 2.232233 6.128779 3.127874 5.296548 5.310605 13 Ag 4.873289 8.704169 5.371966 7.718607 7.760165 14 Ag 4.820751 8.604206 5.368914 7.666288 7.640444 15 Ag 6.750595 10.084346 7.196093 9.227983 9.153847 11 12 13 14 15 11 H 0.000000 12 Ag 3.151063 0.000000 13 Ag 5.429416 2.754005 0.000000 14 Ag 5.333671 2.808671 2.730890 0.000000 15 Ag 7.104784 5.222908 5.454649 2.787923 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3661335 0.1488592 0.1098117 Leave Link 202 at Sun Jun 8 22:42:05 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 862.5195314179 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 22:42:06 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2512 LenP2D= 11245. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 164350 NUsed= 168701 NTot= 168717 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 22:42:13 2008, MaxMem= 6291456 cpu: 7.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 22:42:15 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6070.62340005077 Leave Link 401 at Sun Jun 8 22:42:39 2008, MaxMem= 6291456 cpu: 23.5 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168700 words used for storage of precomputed grid. IEnd= 270653 IEndB= 270653 NGot= 6291456 MDV= 6063204 LenX= 6063204 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229083132589 DIIS: error= 1.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229083132589 IErMin= 1 ErrMin= 1.59D-04 ErrMax= 1.59D-04 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 2.88D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.50D-05 MaxDP=2.83D-03 OVMax= 2.34D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.50D-05 CP: 1.00D+00 E= -831.229106201138 Delta-E= -0.000023068549 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229106201138 IErMin= 2 ErrMin= 2.32D-05 ErrMax= 2.32D-05 EMaxC= 1.00D-01 BMatC= 3.72D-07 BMatP= 2.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-01 0.106D+01 Coeff: -0.639D-01 0.106D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=3.69D-04 DE=-2.31D-05 OVMax= 5.40D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.97D-06 CP: 1.00D+00 1.08D+00 E= -831.229106534818 Delta-E= -0.000000333680 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229106534818 IErMin= 3 ErrMin= 2.00D-05 ErrMax= 2.00D-05 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 3.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-01 0.500D+00 0.536D+00 Coeff: -0.362D-01 0.500D+00 0.536D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.45D-06 MaxDP=9.70D-05 DE=-3.34D-07 OVMax= 1.78D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.96D-06 CP: 1.00D+00 1.08D+00 7.85D-01 E= -831.229106605617 Delta-E= -0.000000070799 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229106605617 IErMin= 4 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 6.24D-08 BMatP= 2.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.953D-02 0.991D-01 0.340D+00 0.570D+00 Coeff: -0.953D-02 0.991D-01 0.340D+00 0.570D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=3.89D-05 DE=-7.08D-08 OVMax= 5.71D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.26D-06 CP: 1.00D+00 1.08D+00 8.10D-01 9.18D-01 E= -831.229106622696 Delta-E= -0.000000017079 Rises=F Damp=F DIIS: error= 4.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229106622696 IErMin= 5 ErrMin= 4.86D-06 ErrMax= 4.86D-06 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 6.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-03-0.180D-01 0.132D+00 0.345D+00 0.541D+00 Coeff: -0.152D-03-0.180D-01 0.132D+00 0.345D+00 0.541D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.44D-07 MaxDP=1.64D-05 DE=-1.71D-08 OVMax= 3.12D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.63D-07 CP: 1.00D+00 1.08D+00 8.40D-01 9.42D-01 8.87D-01 E= -831.229106625741 Delta-E= -0.000000003045 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229106625741 IErMin= 6 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-02-0.293D-01 0.164D-01 0.960D-01 0.316D+00 0.600D+00 Coeff: 0.167D-02-0.293D-01 0.164D-01 0.960D-01 0.316D+00 0.600D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=9.25D-06 DE=-3.04D-09 OVMax= 1.47D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.15D-07 CP: 1.00D+00 1.08D+00 8.57D-01 9.54D-01 9.07D-01 CP: 9.92D-01 E= -831.229106626391 Delta-E= -0.000000000651 Rises=F Damp=F DIIS: error= 4.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.229106626391 IErMin= 7 ErrMin= 4.68D-07 ErrMax= 4.68D-07 EMaxC= 1.00D-01 BMatC= 9.66D-11 BMatP= 1.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.673D-03-0.875D-02-0.145D-01-0.121D-01 0.367D-01 0.213D+00 Coeff-Com: 0.785D+00 Coeff: 0.673D-03-0.875D-02-0.145D-01-0.121D-01 0.367D-01 0.213D+00 Coeff: 0.785D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=4.92D-06 DE=-6.51D-10 OVMax= 6.60D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.91D-08 CP: 1.00D+00 1.08D+00 8.58D-01 9.71D-01 9.49D-01 CP: 1.08D+00 9.94D-01 E= -831.229106626426 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 5.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.229106626426 IErMin= 7 ErrMin= 4.68D-07 ErrMax= 5.08D-07 EMaxC= 1.00D-01 BMatC= 5.06D-11 BMatP= 9.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-03-0.141D-02-0.117D-01-0.215D-01-0.196D-01 0.551D-01 Coeff-Com: 0.496D+00 0.502D+00 Coeff: 0.193D-03-0.141D-02-0.117D-01-0.215D-01-0.196D-01 0.551D-01 Coeff: 0.496D+00 0.502D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.12D-08 MaxDP=1.29D-06 DE=-3.43D-11 OVMax= 2.15D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.84D-08 CP: 1.00D+00 1.08D+00 8.58D-01 9.77D-01 9.58D-01 CP: 1.10D+00 1.06D+00 7.82D-01 E= -831.229106626580 Delta-E= -0.000000000154 Rises=F Damp=F DIIS: error= 9.89D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.229106626580 IErMin= 9 ErrMin= 9.89D-08 ErrMax= 9.89D-08 EMaxC= 1.00D-01 BMatC= 2.22D-12 BMatP= 5.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-04 0.103D-02-0.168D-02-0.646D-02-0.139D-01-0.141D-01 Coeff-Com: 0.558D-01 0.183D+00 0.796D+00 Coeff: -0.408D-04 0.103D-02-0.168D-02-0.646D-02-0.139D-01-0.141D-01 Coeff: 0.558D-01 0.183D+00 0.796D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=5.19D-07 DE=-1.54D-10 OVMax= 1.05D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.95D-09 CP: 1.00D+00 1.08D+00 8.59D-01 9.78D-01 9.63D-01 CP: 1.11D+00 1.08D+00 8.67D-01 1.01D+00 E= -831.229106627444 Delta-E= -0.000000000864 Rises=F Damp=F DIIS: error= 3.58D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.229106627444 IErMin=10 ErrMin= 3.58D-08 ErrMax= 3.58D-08 EMaxC= 1.00D-01 BMatC= 5.70D-13 BMatP= 2.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-04 0.673D-03 0.311D-03-0.114D-02-0.475D-02-0.122D-01 Coeff-Com: -0.243D-01 0.415D-01 0.426D+00 0.574D+00 Coeff: -0.403D-04 0.673D-03 0.311D-03-0.114D-02-0.475D-02-0.122D-01 Coeff: -0.243D-01 0.415D-01 0.426D+00 0.574D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.25D-09 MaxDP=2.58D-07 DE=-8.64D-10 OVMax= 6.16D-07 SCF Done: E(UB+HF-LYP) = -831.229106627 A.U. after 10 cycles Convg = 0.5247D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627980191895D+02 PE=-3.538495664838D+03 EE= 1.381949007604D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 22:49:45 2008, MaxMem= 6291456 cpu: 424.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2512 LenP2D= 11245. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 22:49:56 2008, MaxMem= 6291456 cpu: 11.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 22:49:56 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 22:51:15 2008, MaxMem= 6291456 cpu: 78.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.95532204D+00 2.42393526D-01-4.84288490D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128554 -0.000174751 0.000007234 2 6 -0.000019310 -0.000004811 0.000109933 3 6 -0.000079370 0.000090211 -0.000028944 4 6 0.000075943 -0.000115292 -0.000157980 5 6 0.000170704 -0.000159178 0.000247285 6 7 -0.000327428 0.000399702 -0.000243061 7 1 0.000021647 -0.000012618 0.000007701 8 1 0.000011971 0.000058439 0.000012069 9 1 0.000013879 0.000001340 0.000003755 10 1 0.000000449 0.000012461 0.000014291 11 1 0.000017588 0.000038951 -0.000032626 12 47 -0.000099899 -0.000286873 0.000128425 13 47 -0.000018597 0.000040097 0.000108808 14 47 0.000134021 0.000149752 -0.000151480 15 47 -0.000030151 -0.000037430 -0.000025411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399702 RMS 0.000129724 Leave Link 716 at Sun Jun 8 22:51:15 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000256756 RMS 0.000070581 Search for a local minimum. Step number 33 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Trust test= 1.52D+00 RLast= 3.52D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00057 0.00076 0.00374 0.00943 0.01775 Eigenvalues --- 0.01992 0.02007 0.02022 0.02033 0.02079 Eigenvalues --- 0.02133 0.02141 0.02809 0.04940 0.07044 Eigenvalues --- 0.07235 0.08159 0.08803 0.12988 0.15202 Eigenvalues --- 0.16000 0.16009 0.16042 0.16810 0.21746 Eigenvalues --- 0.22067 0.22646 0.25715 0.35287 0.35301 Eigenvalues --- 0.35402 0.35422 0.35452 0.41309 0.41968 Eigenvalues --- 0.43318 0.45641 0.48168 0.518311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.88585425D-06. Quartic linear search produced a step of 0.84168. Iteration 1 RMS(Cart)= 0.01444646 RMS(Int)= 0.00014236 Iteration 2 RMS(Cart)= 0.00014369 RMS(Int)= 0.00003861 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65006 0.00006 -0.00001 0.00017 0.00016 2.65022 R2 2.57940 -0.00013 -0.00005 -0.00036 -0.00042 2.57898 R3 2.05007 0.00001 -0.00002 0.00001 -0.00001 2.05006 R4 2.66056 -0.00005 0.00004 -0.00012 -0.00008 2.66048 R5 2.05027 -0.00001 0.00000 -0.00001 -0.00001 2.05026 R6 2.65990 0.00009 -0.00006 0.00013 0.00008 2.65997 R7 2.05212 0.00000 0.00001 0.00001 0.00002 2.05213 R8 2.65123 -0.00013 0.00003 -0.00023 -0.00020 2.65104 R9 2.05021 0.00000 0.00001 0.00001 0.00002 2.05023 R10 2.57745 0.00023 0.00012 0.00053 0.00065 2.57811 R11 2.05011 0.00000 -0.00003 -0.00005 -0.00008 2.05003 R12 4.21831 -0.00004 -0.00058 -0.00090 -0.00148 4.21683 R13 5.20431 -0.00014 0.00018 -0.00122 -0.00108 5.20324 R14 5.30762 0.00021 -0.00023 0.00299 0.00279 5.31041 R15 5.16063 0.00004 -0.00053 -0.00002 -0.00053 5.16010 R16 5.26841 -0.00003 0.00032 -0.00060 -0.00028 5.26813 A1 2.13066 0.00001 -0.00010 -0.00002 -0.00012 2.13055 A2 2.11156 -0.00003 0.00014 0.00000 0.00014 2.11169 A3 2.04096 0.00002 -0.00004 0.00002 -0.00002 2.04094 A4 2.07687 -0.00001 -0.00003 -0.00008 -0.00010 2.07677 A5 2.08913 0.00000 0.00022 0.00019 0.00041 2.08954 A6 2.11719 0.00001 -0.00020 -0.00012 -0.00031 2.11688 A7 2.07589 0.00002 0.00011 0.00013 0.00024 2.07613 A8 2.10341 0.00001 -0.00015 -0.00005 -0.00020 2.10321 A9 2.10389 -0.00002 0.00004 -0.00008 -0.00004 2.10385 A10 2.07699 0.00000 -0.00002 0.00000 -0.00001 2.07697 A11 2.11741 -0.00002 0.00006 -0.00011 -0.00005 2.11736 A12 2.08879 0.00003 -0.00004 0.00011 0.00006 2.08885 A13 2.13061 -0.00002 -0.00014 -0.00019 -0.00033 2.13028 A14 2.11118 0.00004 0.00025 0.00045 0.00069 2.11188 A15 2.04139 -0.00002 -0.00010 -0.00026 -0.00036 2.04103 A16 2.07535 0.00000 0.00018 0.00015 0.00033 2.07568 A17 2.09592 0.00026 0.00017 0.00163 0.00181 2.09773 A18 2.11187 -0.00026 -0.00034 -0.00180 -0.00215 2.10972 A19 2.54429 0.00003 0.00047 -0.00022 0.00028 2.54457 A20 2.40659 0.00009 0.00897 0.00344 0.01228 2.41887 A21 2.70436 -0.00001 -0.00286 0.00048 -0.00255 2.70180 A22 3.22690 0.00002 0.01852 0.00305 0.02145 3.24834 A23 2.96402 0.00005 -0.00320 0.00351 0.00021 2.96423 A24 2.23599 0.00004 0.00544 -0.00414 0.00135 2.23734 D1 -0.00010 0.00000 0.00002 0.00000 0.00003 -0.00008 D2 -3.14018 -0.00001 0.00004 -0.00005 0.00000 -3.14018 D3 3.13929 0.00001 -0.00021 0.00026 0.00005 3.13934 D4 -0.00078 0.00001 -0.00018 0.00021 0.00002 -0.00076 D5 0.00015 0.00000 0.00009 -0.00011 -0.00003 0.00012 D6 3.13157 -0.00005 0.00072 -0.00211 -0.00139 3.13018 D7 -3.13933 -0.00002 0.00031 -0.00036 -0.00005 -3.13938 D8 -0.00791 -0.00006 0.00094 -0.00236 -0.00142 -0.00933 D9 0.00032 0.00000 -0.00006 0.00006 0.00000 0.00032 D10 -3.14028 0.00000 -0.00007 0.00010 0.00003 -3.14024 D11 3.14037 0.00000 -0.00008 0.00011 0.00003 3.14040 D12 -0.00023 0.00000 -0.00009 0.00015 0.00006 -0.00016 D13 -0.00057 0.00000 -0.00001 -0.00001 -0.00002 -0.00060 D14 -3.14024 -0.00001 0.00017 -0.00006 0.00011 -3.14013 D15 3.14002 0.00000 0.00000 -0.00005 -0.00006 3.13996 D16 0.00035 -0.00001 0.00017 -0.00010 0.00007 0.00043 D17 0.00064 -0.00001 0.00012 -0.00010 0.00002 0.00066 D18 -3.13888 -0.00001 0.00010 -0.00028 -0.00018 -3.13906 D19 3.14034 0.00000 -0.00005 -0.00006 -0.00011 3.14024 D20 0.00082 0.00000 -0.00007 -0.00024 -0.00031 0.00051 D21 -0.00043 0.00001 -0.00016 0.00016 0.00000 -0.00042 D22 -3.13175 0.00005 -0.00080 0.00216 0.00135 -3.13039 D23 3.13917 0.00001 -0.00014 0.00034 0.00020 3.13938 D24 0.00785 0.00005 -0.00078 0.00234 0.00155 0.00940 D25 1.62729 0.00002 -0.00327 0.01117 0.00793 1.63522 D26 -1.52469 -0.00002 -0.00262 0.00913 0.00656 -1.51814 D27 -0.01209 0.00002 0.01959 0.00405 0.02376 0.01168 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.061499 0.001800 NO RMS Displacement 0.014485 0.001200 NO Predicted change in Energy=-2.569041D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 22:51:18 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444090 0.517542 -0.135615 2 6 0 0.086933 0.760602 1.198619 3 6 0 0.856651 0.184153 2.226884 4 6 0 1.961135 -0.618003 1.883386 5 6 0 2.260405 -0.818903 0.527616 6 7 0 1.514707 -0.260369 -0.468990 7 1 0 0.601443 0.355081 3.268478 8 1 0 -0.127389 0.943669 -0.953367 9 1 0 -0.772760 1.384226 1.420285 10 1 0 2.579573 -1.081939 2.644561 11 1 0 3.102484 -1.432882 0.226311 12 47 0 2.013613 -0.623392 -2.613443 13 47 0 1.866726 -1.931656 -5.031763 14 47 0 3.538940 0.216527 -4.819079 15 47 0 5.428719 2.172457 -5.431270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402433 0.000000 3 C 2.421313 1.407866 0.000000 4 C 2.768980 2.425302 1.407597 0.000000 5 C 2.350523 2.769307 2.421602 1.402868 0.000000 6 N 1.364736 2.421124 2.810405 2.420925 1.364276 7 H 3.411599 2.171056 1.085941 2.171206 3.412143 8 H 1.084847 2.170367 3.414557 3.853300 3.316856 9 H 2.157009 1.084949 2.178476 3.420170 3.853664 10 H 3.853310 3.420373 2.178509 1.084937 2.156968 11 H 3.316957 3.853609 3.414800 2.170854 1.084828 12 Ag 3.147183 4.489916 5.041771 4.497139 3.156799 13 Ag 5.656388 7.016664 7.627899 7.039452 5.683300 14 Ag 5.621703 6.958812 7.539318 6.936062 5.594096 15 Ag 7.458500 8.630378 9.138078 8.562418 7.382057 6 7 8 9 10 6 N 0.000000 7 H 3.896345 0.000000 8 H 2.093038 4.324536 0.000000 9 H 3.392132 2.522576 2.498963 0.000000 10 H 3.391624 2.523351 4.937187 4.338082 0.000000 11 H 2.092670 4.325137 4.179918 4.937528 2.498906 12 Ag 2.231450 6.127694 3.129764 5.297675 5.308218 13 Ag 4.871962 8.701961 5.373760 7.719513 7.756037 14 Ag 4.821641 8.605619 5.377215 7.673587 7.636250 15 Ag 6.772174 10.113905 7.240985 9.274882 9.161210 11 12 13 14 15 11 H 0.000000 12 Ag 3.147240 0.000000 13 Ag 5.424317 2.753435 0.000000 14 Ag 5.326068 2.810145 2.730609 0.000000 15 Ag 7.100567 5.236398 5.448958 2.787777 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3690171 0.1480308 0.1096128 Leave Link 202 at Sun Jun 8 22:51:19 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 862.3221590087 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 22:51:20 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11243. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 163746 NUsed= 168097 NTot= 168113 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 22:51:28 2008, MaxMem= 6291456 cpu: 7.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 22:51:28 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6070.81728121525 Leave Link 401 at Sun Jun 8 22:51:52 2008, MaxMem= 6291456 cpu: 23.5 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168096 words used for storage of precomputed grid. IEnd= 270049 IEndB= 270049 NGot= 6291456 MDV= 6063808 LenX= 6063808 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.228997731081 DIIS: error= 6.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.228997731081 IErMin= 1 ErrMin= 6.88D-04 ErrMax= 6.88D-04 EMaxC= 1.00D-01 BMatC= 1.56D-04 BMatP= 1.56D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.25D-04 MaxDP=3.00D-03 OVMax= 3.13D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.25D-04 CP: 1.00D+00 E= -831.229108323960 Delta-E= -0.000110592879 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229108323960 IErMin= 2 ErrMin= 1.01D-04 ErrMax= 1.01D-04 EMaxC= 1.00D-01 BMatC= 2.17D-06 BMatP= 1.56D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: -0.833D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.832D-01 0.108D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.79D-05 MaxDP=5.17D-04 DE=-1.11D-04 OVMax= 6.62D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 1.00D+00 1.08D+00 E= -831.229109730940 Delta-E= -0.000001406981 Rises=F Damp=F DIIS: error= 6.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229109730940 IErMin= 3 ErrMin= 6.35D-05 ErrMax= 6.35D-05 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 2.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-01 0.521D+00 0.524D+00 Coeff: -0.452D-01 0.521D+00 0.524D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.27D-06 MaxDP=1.91D-04 DE=-1.41D-06 OVMax= 3.49D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.34D-06 CP: 1.00D+00 1.09D+00 7.78D-01 E= -831.229110023394 Delta-E= -0.000000292454 Rises=F Damp=F DIIS: error= 3.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229110023394 IErMin= 4 ErrMin= 3.33D-05 ErrMax= 3.33D-05 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.791D-02 0.711D-01 0.322D+00 0.615D+00 Coeff: -0.791D-02 0.711D-01 0.322D+00 0.615D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=5.55D-05 DE=-2.92D-07 OVMax= 1.34D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.13D-06 CP: 1.00D+00 1.09D+00 8.08D-01 7.52D-01 E= -831.229110100449 Delta-E= -0.000000077055 Rises=F Damp=F DIIS: error= 5.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229110100449 IErMin= 5 ErrMin= 5.42D-06 ErrMax= 5.42D-06 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 2.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.983D-03-0.135D-03 0.134D+00 0.325D+00 0.542D+00 Coeff: -0.983D-03-0.135D-03 0.134D+00 0.325D+00 0.542D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.92D-07 MaxDP=1.97D-05 DE=-7.71D-08 OVMax= 3.67D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.69D-07 CP: 1.00D+00 1.09D+00 8.24D-01 7.80D-01 8.48D-01 E= -831.229110106001 Delta-E= -0.000000005552 Rises=F Damp=F DIIS: error= 2.94D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229110106001 IErMin= 6 ErrMin= 2.94D-06 ErrMax= 2.94D-06 EMaxC= 1.00D-01 BMatC= 3.94D-09 BMatP= 1.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.968D-03-0.146D-01 0.150D-01 0.713D-01 0.329D+00 0.599D+00 Coeff: 0.968D-03-0.146D-01 0.150D-01 0.713D-01 0.329D+00 0.599D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.67D-07 MaxDP=1.21D-05 DE=-5.55D-09 OVMax= 1.94D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.28D-07 CP: 1.00D+00 1.09D+00 8.34D-01 7.93D-01 8.56D-01 CP: 9.45D-01 E= -831.229110107292 Delta-E= -0.000000001291 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.229110107292 IErMin= 7 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 7.12D-10 BMatP= 3.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.736D-03-0.919D-02-0.847D-02 0.687D-03 0.127D+00 0.366D+00 Coeff-Com: 0.523D+00 Coeff: 0.736D-03-0.919D-02-0.847D-02 0.687D-03 0.127D+00 0.366D+00 Coeff: 0.523D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=5.16D-06 DE=-1.29D-09 OVMax= 7.43D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 1.09D+00 8.35D-01 7.98D-01 8.94D-01 CP: 9.81D-01 8.20D-01 E= -831.229110107857 Delta-E= -0.000000000565 Rises=F Damp=F DIIS: error= 4.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.229110107857 IErMin= 8 ErrMin= 4.03D-07 ErrMax= 4.03D-07 EMaxC= 1.00D-01 BMatC= 9.49D-11 BMatP= 7.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-03-0.246D-02-0.806D-02-0.138D-01 0.106D-01 0.958D-01 Coeff-Com: 0.295D+00 0.622D+00 Coeff: 0.240D-03-0.246D-02-0.806D-02-0.138D-01 0.106D-01 0.958D-01 Coeff: 0.295D+00 0.622D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.17D-08 MaxDP=3.02D-06 DE=-5.65D-10 OVMax= 3.36D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.22D-08 CP: 1.00D+00 1.09D+00 8.34D-01 8.02D-01 9.12D-01 CP: 1.00D+00 8.61D-01 9.71D-01 E= -831.229110107664 Delta-E= 0.000000000193 Rises=F Damp=F DIIS: error= 6.92D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -831.229110107857 IErMin= 9 ErrMin= 6.92D-08 ErrMax= 6.92D-08 EMaxC= 1.00D-01 BMatC= 4.52D-12 BMatP= 9.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.714D-04 0.111D-02-0.483D-03-0.382D-02-0.216D-01-0.431D-01 Coeff-Com: -0.125D-01 0.146D+00 0.935D+00 Coeff: -0.714D-04 0.111D-02-0.483D-03-0.382D-02-0.216D-01-0.431D-01 Coeff: -0.125D-01 0.146D+00 0.935D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=1.66D-06 DE= 1.93D-10 OVMax= 2.03D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 1.00D+00 1.09D+00 8.35D-01 8.03D-01 9.17D-01 CP: 1.03D+00 9.11D-01 1.09D+00 1.06D+00 E= -831.229110108259 Delta-E= -0.000000000595 Rises=F Damp=F DIIS: error= 5.26D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.229110108259 IErMin=10 ErrMin= 5.26D-08 ErrMax= 5.26D-08 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 4.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-04 0.706D-03 0.233D-03-0.110D-02-0.114D-01-0.275D-01 Coeff-Com: -0.248D-01 0.354D-01 0.486D+00 0.543D+00 Coeff: -0.504D-04 0.706D-03 0.233D-03-0.110D-02-0.114D-01-0.275D-01 Coeff: -0.248D-01 0.354D-01 0.486D+00 0.543D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.39D-09 MaxDP=3.59D-07 DE=-5.95D-10 OVMax= 8.50D-07 SCF Done: E(UB+HF-LYP) = -831.229110108 A.U. after 10 cycles Convg = 0.7387D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627978089407D+02 PE=-3.538102863237D+03 EE= 1.381753785179D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 22:59:00 2008, MaxMem= 6291456 cpu: 427.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11243. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 22:59:11 2008, MaxMem= 6291456 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 22:59:12 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 23:00:31 2008, MaxMem= 6291456 cpu: 78.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.97046602D+00 2.33137031D-01-4.84869899D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052676 -0.000115516 0.000058311 2 6 0.000016209 -0.000022347 0.000120114 3 6 -0.000099207 0.000100067 -0.000002325 4 6 0.000106101 -0.000147027 -0.000136838 5 6 -0.000045542 0.000026372 0.000081664 6 7 -0.000088650 0.000204162 -0.000087601 7 1 0.000033255 -0.000019032 0.000007568 8 1 0.000002154 0.000063470 0.000017651 9 1 0.000006404 0.000009140 -0.000037308 10 1 -0.000000965 0.000021396 0.000013139 11 1 0.000037591 0.000009448 0.000012333 12 47 -0.000073241 -0.000258945 0.000007881 13 47 -0.000028140 0.000032033 0.000082403 14 47 0.000104230 0.000115954 -0.000110091 15 47 -0.000022874 -0.000019175 -0.000026900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258945 RMS 0.000081870 Leave Link 716 at Sun Jun 8 23:00:31 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000188588 RMS 0.000049165 Search for a local minimum. Step number 34 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Trust test= 1.35D+00 RLast= 3.63D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00058 0.00074 0.00312 0.01071 0.01745 Eigenvalues --- 0.01991 0.02002 0.02021 0.02032 0.02065 Eigenvalues --- 0.02109 0.02134 0.02811 0.04555 0.06499 Eigenvalues --- 0.07111 0.07598 0.08931 0.10922 0.15381 Eigenvalues --- 0.16000 0.16012 0.16049 0.16848 0.21768 Eigenvalues --- 0.22067 0.22610 0.26635 0.35298 0.35320 Eigenvalues --- 0.35402 0.35422 0.35463 0.41330 0.41906 Eigenvalues --- 0.42663 0.45542 0.49037 0.522241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.79627082D-06. Quartic linear search produced a step of 0.67759. Iteration 1 RMS(Cart)= 0.00665156 RMS(Int)= 0.00003790 Iteration 2 RMS(Cart)= 0.00004455 RMS(Int)= 0.00001424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65022 0.00004 0.00011 0.00004 0.00015 2.65036 R2 2.57898 -0.00003 -0.00028 0.00000 -0.00028 2.57870 R3 2.05006 0.00001 -0.00001 0.00002 0.00001 2.05008 R4 2.66048 -0.00006 -0.00005 -0.00008 -0.00013 2.66035 R5 2.05026 0.00000 -0.00001 0.00000 -0.00001 2.05025 R6 2.65997 0.00008 0.00005 0.00013 0.00018 2.66015 R7 2.05213 0.00000 0.00001 -0.00001 0.00000 2.05213 R8 2.65104 -0.00010 -0.00013 -0.00010 -0.00023 2.65081 R9 2.05023 0.00000 0.00001 -0.00001 0.00000 2.05024 R10 2.57811 0.00003 0.00044 -0.00005 0.00039 2.57850 R11 2.05003 0.00002 -0.00005 0.00005 0.00000 2.05003 R12 4.21683 0.00006 -0.00100 0.00056 -0.00044 4.21639 R13 5.20324 -0.00011 -0.00073 -0.00026 -0.00100 5.20224 R14 5.31041 0.00017 0.00189 0.00227 0.00416 5.31457 R15 5.16010 0.00004 -0.00036 -0.00021 -0.00057 5.15954 R16 5.26813 -0.00001 -0.00019 -0.00086 -0.00105 5.26709 A1 2.13055 0.00004 -0.00008 0.00011 0.00003 2.13058 A2 2.11169 -0.00005 0.00009 -0.00018 -0.00009 2.11161 A3 2.04094 0.00002 -0.00001 0.00007 0.00005 2.04100 A4 2.07677 0.00000 -0.00007 0.00005 -0.00002 2.07674 A5 2.08954 -0.00005 0.00028 -0.00035 -0.00007 2.08947 A6 2.11688 0.00005 -0.00021 0.00031 0.00009 2.11697 A7 2.07613 -0.00003 0.00016 -0.00013 0.00003 2.07616 A8 2.10321 0.00004 -0.00014 0.00021 0.00007 2.10328 A9 2.10385 -0.00002 -0.00002 -0.00008 -0.00010 2.10375 A10 2.07697 0.00000 -0.00001 0.00001 0.00000 2.07697 A11 2.11736 -0.00003 -0.00003 -0.00011 -0.00015 2.11721 A12 2.08885 0.00003 0.00004 0.00010 0.00015 2.08900 A13 2.13028 0.00005 -0.00022 0.00018 -0.00004 2.13023 A14 2.11188 -0.00005 0.00047 -0.00036 0.00011 2.11199 A15 2.04103 0.00000 -0.00025 0.00018 -0.00007 2.04096 A16 2.07568 -0.00006 0.00022 -0.00022 0.00000 2.07568 A17 2.09773 0.00019 0.00122 0.00135 0.00258 2.10030 A18 2.10972 -0.00013 -0.00146 -0.00115 -0.00261 2.10711 A19 2.54457 -0.00002 0.00019 -0.00117 -0.00097 2.54360 A20 2.41887 0.00007 0.00832 -0.00231 0.00596 2.42484 A21 2.70180 -0.00002 -0.00173 -0.00038 -0.00217 2.69963 A22 3.24834 -0.00001 0.01453 -0.00172 0.01276 3.26110 A23 2.96423 0.00006 0.00014 -0.00339 -0.00329 2.96094 A24 2.23734 0.00003 0.00092 0.01108 0.01201 2.24936 D1 -0.00008 -0.00001 0.00002 -0.00009 -0.00008 -0.00015 D2 -3.14018 -0.00001 0.00000 -0.00012 -0.00012 -3.14030 D3 3.13934 0.00001 0.00003 0.00024 0.00027 3.13961 D4 -0.00076 0.00001 0.00002 0.00021 0.00023 -0.00054 D5 0.00012 0.00000 -0.00002 -0.00006 -0.00008 0.00004 D6 3.13018 -0.00004 -0.00094 -0.00165 -0.00259 3.12758 D7 -3.13938 -0.00002 -0.00004 -0.00038 -0.00042 -3.13979 D8 -0.00933 -0.00005 -0.00096 -0.00197 -0.00293 -0.01226 D9 0.00032 0.00000 0.00000 0.00012 0.00012 0.00044 D10 -3.14024 0.00000 0.00002 0.00005 0.00007 -3.14017 D11 3.14040 0.00001 0.00002 0.00015 0.00017 3.14057 D12 -0.00016 0.00000 0.00004 0.00008 0.00012 -0.00005 D13 -0.00060 0.00000 -0.00001 0.00000 -0.00002 -0.00061 D14 -3.14013 -0.00001 0.00007 -0.00029 -0.00022 -3.14036 D15 3.13996 0.00001 -0.00004 0.00007 0.00003 3.14000 D16 0.00043 -0.00001 0.00005 -0.00022 -0.00017 0.00026 D17 0.00066 -0.00001 0.00001 -0.00016 -0.00014 0.00052 D18 -3.13906 -0.00001 -0.00012 -0.00020 -0.00033 -3.13939 D19 3.14024 0.00000 -0.00007 0.00013 0.00006 3.14029 D20 0.00051 0.00000 -0.00021 0.00008 -0.00013 0.00038 D21 -0.00042 0.00001 0.00000 0.00019 0.00019 -0.00023 D22 -3.13039 0.00005 0.00092 0.00177 0.00268 -3.12771 D23 3.13938 0.00001 0.00014 0.00023 0.00037 3.13975 D24 0.00940 0.00004 0.00105 0.00182 0.00286 0.01227 D25 1.63522 0.00001 0.00537 -0.01233 -0.00694 1.62829 D26 -1.51814 -0.00003 0.00444 -0.01394 -0.00948 -1.52762 D27 0.01168 0.00001 0.01610 -0.00350 0.01264 0.02432 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.029124 0.001800 NO RMS Displacement 0.006674 0.001200 NO Predicted change in Energy=-1.745163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 23:00:33 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443693 0.521404 -0.133667 2 6 0 0.086563 0.761667 1.201164 3 6 0 0.855375 0.181811 2.228093 4 6 0 1.959121 -0.620771 1.882840 5 6 0 2.258455 -0.818628 0.526762 6 7 0 1.513362 -0.256821 -0.468742 7 1 0 0.600222 0.350402 3.270081 8 1 0 -0.127034 0.950453 -0.950426 9 1 0 -0.772402 1.385830 1.424110 10 1 0 2.576888 -1.087061 2.643120 11 1 0 3.100078 -1.432524 0.224018 12 47 0 2.013639 -0.622455 -2.612189 13 47 0 1.882138 -1.939698 -5.025913 14 47 0 3.535196 0.223620 -4.820880 15 47 0 5.429976 2.169883 -5.445759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402513 0.000000 3 C 2.421305 1.407796 0.000000 4 C 2.769004 2.425344 1.407690 0.000000 5 C 2.350577 2.769345 2.421578 1.402746 0.000000 6 N 1.364588 2.421086 2.810385 2.420970 1.364485 7 H 3.411634 2.171038 1.085940 2.171226 3.412063 8 H 1.084854 2.170393 3.414517 3.853334 3.316971 9 H 2.157032 1.084944 2.178465 3.420248 3.853695 10 H 3.853340 3.420345 2.178507 1.084938 2.156949 11 H 3.316950 3.853643 3.414834 2.170811 1.084828 12 Ag 3.149002 4.491222 5.041503 4.495360 3.154589 13 Ag 5.662174 7.021250 7.627296 7.033943 5.677201 14 Ag 5.622813 6.960429 7.541300 6.938074 5.595858 15 Ag 7.469861 8.643883 9.152454 8.575718 7.393291 6 7 8 9 10 6 N 0.000000 7 H 3.896324 0.000000 8 H 2.092947 4.324540 0.000000 9 H 3.392035 2.522661 2.498895 0.000000 10 H 3.391765 2.523211 4.937230 4.338078 0.000000 11 H 2.092812 4.325115 4.179971 4.937554 2.499026 12 Ag 2.231218 6.127422 3.133365 5.299711 5.305788 13 Ag 4.871949 8.701229 5.385103 7.727128 7.747499 14 Ag 4.822836 8.607776 5.377790 7.675026 7.638556 15 Ag 6.782290 10.129310 7.250888 9.288666 9.174844 11 12 13 14 15 11 H 0.000000 12 Ag 3.143347 0.000000 13 Ag 5.413167 2.752905 0.000000 14 Ag 5.327583 2.812347 2.730308 0.000000 15 Ag 7.110002 5.243819 5.445373 2.787222 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3704782 0.1475953 0.1095080 Leave Link 202 at Sun Jun 8 23:00:34 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 862.1862134154 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 23:00:35 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11245. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 163746 NUsed= 168097 NTot= 168113 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 23:00:43 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 23:00:43 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6070.95132500527 Leave Link 401 at Sun Jun 8 23:01:07 2008, MaxMem= 6291456 cpu: 23.5 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168096 words used for storage of precomputed grid. IEnd= 270049 IEndB= 270049 NGot= 6291456 MDV= 6063808 LenX= 6063808 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229091508608 DIIS: error= 2.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229091508608 IErMin= 1 ErrMin= 2.25D-04 ErrMax= 2.25D-04 EMaxC= 1.00D-01 BMatC= 2.87D-05 BMatP= 2.87D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.82D-05 MaxDP=1.54D-03 OVMax= 1.38D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.82D-05 CP: 1.00D+00 E= -831.229111944406 Delta-E= -0.000020435798 Rises=F Damp=F DIIS: error= 3.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229111944406 IErMin= 2 ErrMin= 3.13D-05 ErrMax= 3.13D-05 EMaxC= 1.00D-01 BMatC= 4.53D-07 BMatP= 2.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.675D-01 0.107D+01 Coeff: -0.675D-01 0.107D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.86D-06 MaxDP=2.15D-04 DE=-2.04D-05 OVMax= 3.21D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.93D-06 CP: 1.00D+00 1.09D+00 E= -831.229112057861 Delta-E= -0.000000113456 Rises=F Damp=F DIIS: error= 6.65D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229112057861 IErMin= 2 ErrMin= 3.13D-05 ErrMax= 6.65D-05 EMaxC= 1.00D-01 BMatC= 6.91D-07 BMatP= 4.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-01 0.647D+00 0.403D+00 Coeff: -0.500D-01 0.647D+00 0.403D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.90D-06 MaxDP=9.88D-05 DE=-1.13D-07 OVMax= 2.63D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.77D-06 CP: 1.00D+00 1.09D+00 6.56D-01 E= -831.229112276481 Delta-E= -0.000000218620 Rises=F Damp=F DIIS: error= 9.90D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229112276481 IErMin= 4 ErrMin= 9.90D-06 ErrMax= 9.90D-06 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 4.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-02 0.404D-01 0.150D+00 0.814D+00 Coeff: -0.507D-02 0.404D-01 0.150D+00 0.814D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.24D-07 MaxDP=1.55D-05 DE=-2.19D-07 OVMax= 3.36D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.24D-07 CP: 1.00D+00 1.09D+00 6.92D-01 9.06D-01 E= -831.229112283455 Delta-E= -0.000000006974 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229112283455 IErMin= 5 ErrMin= 2.40D-06 ErrMax= 2.40D-06 EMaxC= 1.00D-01 BMatC= 2.94D-09 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-03-0.784D-02 0.630D-01 0.420D+00 0.525D+00 Coeff: -0.486D-03-0.784D-02 0.630D-01 0.420D+00 0.525D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.78D-07 MaxDP=9.50D-06 DE=-6.97D-09 OVMax= 1.16D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.60D-07 CP: 1.00D+00 1.09D+00 7.01D-01 9.21D-01 9.28D-01 E= -831.229112284095 Delta-E= -0.000000000640 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229112284095 IErMin= 6 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 7.50D-10 BMatP= 2.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.900D-03-0.150D-01 0.344D-02 0.626D-01 0.341D+00 0.607D+00 Coeff: 0.900D-03-0.150D-01 0.344D-02 0.626D-01 0.341D+00 0.607D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=4.46D-06 DE=-6.40D-10 OVMax= 7.09D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 1.09D+00 7.07D-01 9.33D-01 9.87D-01 CP: 8.80D-01 E= -831.229112283863 Delta-E= 0.000000000232 Rises=F Damp=F DIIS: error= 4.58D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -831.229112284095 IErMin= 7 ErrMin= 4.58D-07 ErrMax= 4.58D-07 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 7.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.608D-03-0.807D-02-0.632D-02-0.170D-01 0.139D+00 0.377D+00 Coeff-Com: 0.515D+00 Coeff: 0.608D-03-0.807D-02-0.632D-02-0.170D-01 0.139D+00 0.377D+00 Coeff: 0.515D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.38D-08 MaxDP=1.87D-06 DE= 2.32D-10 OVMax= 3.10D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.15D-08 CP: 1.00D+00 1.09D+00 7.08D-01 9.38D-01 1.02D+00 CP: 9.25D-01 8.21D-01 E= -831.229112284056 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -831.229112284095 IErMin= 8 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 7.76D-12 BMatP= 1.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.638D-04-0.250D-03-0.310D-02-0.170D-01-0.116D-01 0.308D-01 Coeff-Com: 0.207D+00 0.794D+00 Coeff: 0.638D-04-0.250D-03-0.310D-02-0.170D-01-0.116D-01 0.308D-01 Coeff: 0.207D+00 0.794D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.89D-08 MaxDP=9.82D-07 DE=-1.93D-10 OVMax= 2.50D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.03D-08 CP: 1.00D+00 1.09D+00 7.08D-01 9.40D-01 1.04D+00 CP: 9.57D-01 8.89D-01 1.01D+00 E= -831.229112284179 Delta-E= -0.000000000123 Rises=F Damp=F DIIS: error= 3.48D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.229112284179 IErMin= 9 ErrMin= 3.48D-08 ErrMax= 3.48D-08 EMaxC= 1.00D-01 BMatC= 8.91D-13 BMatP= 7.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-04 0.106D-02-0.320D-03-0.476D-02-0.239D-01-0.408D-01 Coeff-Com: 0.111D-01 0.300D+00 0.758D+00 Coeff: -0.580D-04 0.106D-02-0.320D-03-0.476D-02-0.239D-01-0.408D-01 Coeff: 0.111D-01 0.300D+00 0.758D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=4.72D-07 DE=-1.23D-10 OVMax= 7.55D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 6.46D-09 CP: 1.00D+00 1.09D+00 7.08D-01 9.41D-01 1.04D+00 CP: 9.76D-01 9.42D-01 1.10D+00 8.88D-01 E= -831.229112284524 Delta-E= -0.000000000344 Rises=F Damp=F DIIS: error= 1.98D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.229112284524 IErMin=10 ErrMin= 1.98D-08 ErrMax= 1.98D-08 EMaxC= 1.00D-01 BMatC= 1.84D-13 BMatP= 8.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-04 0.566D-03 0.152D-03-0.758D-03-0.113D-01-0.242D-01 Coeff-Com: -0.136D-01 0.846D-01 0.377D+00 0.588D+00 Coeff: -0.357D-04 0.566D-03 0.152D-03-0.758D-03-0.113D-01-0.242D-01 Coeff: -0.136D-01 0.846D-01 0.377D+00 0.588D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.08D-09 MaxDP=1.40D-07 DE=-3.44D-10 OVMax= 3.27D-07 SCF Done: E(UB+HF-LYP) = -831.229112285 A.U. after 10 cycles Convg = 0.3078D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627977014373D+02 PE=-3.537832254891D+03 EE= 1.381619227754D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 23:08:11 2008, MaxMem= 6291456 cpu: 422.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11245. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 23:08:22 2008, MaxMem= 6291456 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 23:08:22 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 23:09:41 2008, MaxMem= 6291456 cpu: 78.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.97740303D+00 2.28919858D-01-4.85197651D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008226 -0.000050793 0.000042236 2 6 0.000023565 -0.000020462 0.000079366 3 6 -0.000059379 0.000063620 0.000009516 4 6 0.000070706 -0.000096825 -0.000073159 5 6 -0.000114820 0.000087227 -0.000003299 6 7 0.000056658 0.000044049 0.000016160 7 1 0.000028611 -0.000014955 0.000006360 8 1 -0.000000271 0.000042807 0.000013944 9 1 0.000004527 0.000008364 -0.000031747 10 1 0.000002953 0.000014205 0.000005890 11 1 0.000030753 -0.000000461 0.000019341 12 47 -0.000046188 -0.000168214 -0.000082648 13 47 -0.000042963 0.000021110 0.000057661 14 47 0.000044244 0.000067075 -0.000027580 15 47 -0.000006623 0.000003252 -0.000032041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168214 RMS 0.000052123 Leave Link 716 at Sun Jun 8 23:09:41 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000087170 RMS 0.000031380 Search for a local minimum. Step number 35 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Trust test= 1.25D+00 RLast= 2.69D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00058 0.00070 0.00353 0.01148 0.01415 Eigenvalues --- 0.01968 0.01993 0.02018 0.02026 0.02033 Eigenvalues --- 0.02098 0.02134 0.02771 0.04527 0.06001 Eigenvalues --- 0.07156 0.07688 0.09627 0.10356 0.15332 Eigenvalues --- 0.16000 0.16013 0.16053 0.16690 0.21758 Eigenvalues --- 0.22068 0.22675 0.26358 0.35297 0.35315 Eigenvalues --- 0.35402 0.35422 0.35454 0.41326 0.41872 Eigenvalues --- 0.42502 0.45517 0.48846 0.523231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.12435322D-06. Quartic linear search produced a step of 0.44084. Iteration 1 RMS(Cart)= 0.01197683 RMS(Int)= 0.00008817 Iteration 2 RMS(Cart)= 0.00009417 RMS(Int)= 0.00002220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65036 0.00001 0.00007 0.00003 0.00009 2.65046 R2 2.57870 0.00002 -0.00012 -0.00004 -0.00016 2.57854 R3 2.05008 0.00001 0.00001 0.00001 0.00002 2.05009 R4 2.66035 -0.00004 -0.00006 -0.00003 -0.00009 2.66026 R5 2.05025 0.00000 0.00000 0.00000 -0.00001 2.05024 R6 2.66015 0.00004 0.00008 0.00003 0.00011 2.66026 R7 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 R8 2.65081 -0.00005 -0.00010 -0.00005 -0.00015 2.65066 R9 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R10 2.57850 -0.00005 0.00017 0.00002 0.00019 2.57870 R11 2.05003 0.00002 0.00000 0.00000 0.00000 2.05003 R12 4.21639 0.00007 -0.00019 0.00021 0.00001 4.21640 R13 5.20224 -0.00009 -0.00044 -0.00155 -0.00202 5.20022 R14 5.31457 0.00008 0.00183 0.00163 0.00348 5.31804 R15 5.15954 0.00004 -0.00025 0.00052 0.00028 5.15982 R16 5.26709 0.00001 -0.00046 0.00027 -0.00020 5.26689 A1 2.13058 0.00003 0.00001 0.00004 0.00006 2.13064 A2 2.11161 -0.00004 -0.00004 -0.00006 -0.00010 2.11151 A3 2.04100 0.00001 0.00002 0.00001 0.00004 2.04104 A4 2.07674 0.00000 -0.00001 -0.00001 -0.00002 2.07672 A5 2.08947 -0.00004 -0.00003 -0.00001 -0.00005 2.08942 A6 2.11697 0.00004 0.00004 0.00003 0.00007 2.11704 A7 2.07616 -0.00003 0.00001 -0.00002 0.00000 2.07615 A8 2.10328 0.00004 0.00003 0.00004 0.00007 2.10335 A9 2.10375 0.00000 -0.00005 -0.00002 -0.00007 2.10368 A10 2.07697 0.00001 0.00000 0.00001 0.00001 2.07699 A11 2.11721 -0.00002 -0.00006 -0.00004 -0.00011 2.11710 A12 2.08900 0.00002 0.00006 0.00003 0.00009 2.08909 A13 2.13023 0.00005 -0.00002 0.00002 0.00000 2.13024 A14 2.11199 -0.00006 0.00005 0.00002 0.00007 2.11206 A15 2.04096 0.00000 -0.00003 -0.00004 -0.00007 2.04089 A16 2.07568 -0.00006 0.00000 -0.00005 -0.00005 2.07564 A17 2.10030 0.00005 0.00114 -0.00051 0.00063 2.10093 A18 2.10711 0.00001 -0.00115 0.00055 -0.00061 2.10651 A19 2.54360 -0.00006 -0.00043 -0.00256 -0.00297 2.54064 A20 2.42484 0.00005 0.00263 0.00577 0.00831 2.43315 A21 2.69963 -0.00003 -0.00096 0.00014 -0.00093 2.69871 A22 3.26110 -0.00002 0.00563 0.00825 0.01381 3.27492 A23 2.96094 0.00005 -0.00145 0.00728 0.00578 2.96672 A24 2.24936 0.00000 0.00530 -0.00753 -0.00220 2.24715 D1 -0.00015 0.00000 -0.00003 0.00002 -0.00001 -0.00016 D2 -3.14030 0.00000 -0.00005 0.00001 -0.00004 -3.14035 D3 3.13961 0.00001 0.00012 0.00019 0.00031 3.13992 D4 -0.00054 0.00001 0.00010 0.00017 0.00027 -0.00027 D5 0.00004 0.00000 -0.00004 -0.00009 -0.00013 -0.00009 D6 3.12758 -0.00002 -0.00114 -0.00101 -0.00216 3.12543 D7 -3.13979 -0.00001 -0.00018 -0.00025 -0.00043 -3.14023 D8 -0.01226 -0.00003 -0.00129 -0.00117 -0.00246 -0.01471 D9 0.00044 0.00000 0.00005 0.00004 0.00009 0.00053 D10 -3.14017 0.00000 0.00003 0.00005 0.00008 -3.14009 D11 3.14057 0.00000 0.00008 0.00005 0.00013 3.14070 D12 -0.00005 0.00000 0.00005 0.00007 0.00012 0.00007 D13 -0.00061 0.00000 -0.00001 -0.00003 -0.00004 -0.00065 D14 -3.14036 -0.00001 -0.00010 -0.00009 -0.00019 -3.14054 D15 3.14000 0.00000 0.00001 -0.00004 -0.00003 3.13997 D16 0.00026 -0.00001 -0.00008 -0.00010 -0.00018 0.00008 D17 0.00052 -0.00001 -0.00006 -0.00004 -0.00011 0.00041 D18 -3.13939 -0.00001 -0.00015 -0.00012 -0.00027 -3.13966 D19 3.14029 0.00000 0.00002 0.00002 0.00004 3.14033 D20 0.00038 0.00000 -0.00006 -0.00006 -0.00012 0.00026 D21 -0.00023 0.00001 0.00008 0.00010 0.00019 -0.00004 D22 -3.12771 0.00003 0.00118 0.00103 0.00221 -3.12550 D23 3.13975 0.00001 0.00016 0.00018 0.00034 3.14009 D24 0.01227 0.00003 0.00126 0.00111 0.00236 0.01463 D25 1.62829 0.00000 -0.00306 0.00994 0.00690 1.63519 D26 -1.52762 -0.00002 -0.00418 0.00900 0.00485 -1.52277 D27 0.02432 0.00001 0.00557 0.01758 0.02321 0.04753 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.051047 0.001800 NO RMS Displacement 0.012002 0.001200 NO Predicted change in Energy=-8.772248D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 23:09:44 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437497 0.517394 -0.131517 2 6 0 0.081050 0.755111 1.204005 3 6 0 0.855041 0.179684 2.229468 4 6 0 1.963211 -0.615982 1.882154 5 6 0 2.261561 -0.811558 0.525609 6 7 0 1.511279 -0.254123 -0.468596 7 1 0 0.600579 0.346305 3.271942 8 1 0 -0.137062 0.943455 -0.947166 9 1 0 -0.781332 1.373987 1.428466 10 1 0 2.585098 -1.078522 2.641366 11 1 0 3.106602 -1.419933 0.221249 12 47 0 2.008887 -0.620188 -2.612599 13 47 0 1.873899 -1.927026 -5.030564 14 47 0 3.531971 0.232126 -4.820182 15 47 0 5.456989 2.146381 -5.451023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402562 0.000000 3 C 2.421289 1.407748 0.000000 4 C 2.768973 2.425347 1.407747 0.000000 5 C 2.350561 2.769350 2.421569 1.402668 0.000000 6 N 1.364503 2.421095 2.810407 2.420993 1.364588 7 H 3.411656 2.171036 1.085939 2.171238 3.412016 8 H 1.084864 2.170388 3.414472 3.853315 3.317005 9 H 2.157044 1.084939 2.178458 3.420281 3.853693 10 H 3.853313 3.420303 2.178495 1.084938 2.156937 11 H 3.316896 3.853646 3.414857 2.170780 1.084827 12 Ag 3.149465 4.491599 5.041505 4.494987 3.154174 13 Ag 5.660310 7.019830 7.627868 7.036510 5.680282 14 Ag 5.625009 6.962269 7.540973 6.935531 5.592915 15 Ag 7.493067 8.667511 9.167103 8.579780 7.394613 6 7 8 9 10 6 N 0.000000 7 H 3.896346 0.000000 8 H 2.092904 4.324532 0.000000 9 H 3.391998 2.522739 2.498814 0.000000 10 H 3.391842 2.523108 4.937217 4.338061 0.000000 11 H 2.092858 4.325098 4.179970 4.937549 2.499099 12 Ag 2.231225 6.127419 3.134284 5.300213 5.305303 13 Ag 4.872540 8.701781 5.381242 7.724377 7.751405 14 Ag 4.822440 8.607471 5.382196 7.678152 7.634728 15 Ag 6.793793 10.144708 7.281838 9.318831 9.172488 11 12 13 14 15 11 H 0.000000 12 Ag 3.142493 0.000000 13 Ag 5.418325 2.751836 0.000000 14 Ag 5.322242 2.814187 2.730458 0.000000 15 Ag 7.100534 5.253567 5.441320 2.787118 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3719422 0.1471520 0.1093884 Leave Link 202 at Sun Jun 8 23:09:45 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 862.0376302794 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 23:09:46 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11242. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 163746 NUsed= 168097 NTot= 168113 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 23:09:53 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 23:09:54 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6071.10512331965 Leave Link 401 at Sun Jun 8 23:10:18 2008, MaxMem= 6291456 cpu: 23.5 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168096 words used for storage of precomputed grid. IEnd= 270049 IEndB= 270049 NGot= 6291456 MDV= 6063808 LenX= 6063808 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229026737373 DIIS: error= 6.76D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229026737373 IErMin= 1 ErrMin= 6.76D-04 ErrMax= 6.76D-04 EMaxC= 1.00D-01 BMatC= 1.15D-04 BMatP= 1.15D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.76D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=2.28D-03 OVMax= 3.01D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.02D-04 CP: 1.00D+00 E= -831.229111895456 Delta-E= -0.000085158083 Rises=F Damp=F DIIS: error= 9.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229111895456 IErMin= 2 ErrMin= 9.92D-05 ErrMax= 9.92D-05 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 1.15D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.910D-01 0.109D+01 Coeff: -0.910D-01 0.109D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=4.14D-04 DE=-8.52D-05 OVMax= 5.33D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 1.00D+00 1.09D+00 E= -831.229113166497 Delta-E= -0.000001271041 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229113166497 IErMin= 3 ErrMin= 2.47D-05 ErrMax= 2.47D-05 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-01 0.364D+00 0.670D+00 Coeff: -0.344D-01 0.364D+00 0.670D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.43D-06 MaxDP=1.14D-04 DE=-1.27D-06 OVMax= 1.82D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.89D-06 CP: 1.00D+00 1.09D+00 8.37D-01 E= -831.229113228018 Delta-E= -0.000000061521 Rises=F Damp=F DIIS: error= 2.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229113228018 IErMin= 4 ErrMin= 2.42D-05 ErrMax= 2.42D-05 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 2.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.722D-02 0.597D-01 0.426D+00 0.522D+00 Coeff: -0.722D-02 0.597D-01 0.426D+00 0.522D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=4.85D-05 DE=-6.15D-08 OVMax= 1.04D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.55D-06 CP: 1.00D+00 1.10D+00 8.59D-01 7.20D-01 E= -831.229113277468 Delta-E= -0.000000049449 Rises=F Damp=F DIIS: error= 5.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229113277468 IErMin= 5 ErrMin= 5.25D-06 ErrMax= 5.25D-06 EMaxC= 1.00D-01 BMatC= 8.53D-09 BMatP= 1.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.650D-03-0.233D-02 0.150D+00 0.255D+00 0.599D+00 Coeff: -0.650D-03-0.233D-02 0.150D+00 0.255D+00 0.599D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.51D-07 MaxDP=1.37D-05 DE=-4.94D-08 OVMax= 2.88D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.28D-07 CP: 1.00D+00 1.10D+00 8.78D-01 7.38D-01 8.14D-01 E= -831.229113280139 Delta-E= -0.000000002671 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229113280139 IErMin= 6 ErrMin= 2.11D-06 ErrMax= 2.11D-06 EMaxC= 1.00D-01 BMatC= 2.48D-09 BMatP= 8.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.968D-03-0.134D-01 0.125D-01 0.612D-01 0.378D+00 0.561D+00 Coeff: 0.968D-03-0.134D-01 0.125D-01 0.612D-01 0.378D+00 0.561D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=8.50D-06 DE=-2.67D-09 OVMax= 1.16D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.07D-07 CP: 1.00D+00 1.10D+00 8.86D-01 7.45D-01 8.49D-01 CP: 9.35D-01 E= -831.229113280558 Delta-E= -0.000000000419 Rises=F Damp=F DIIS: error= 7.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.229113280558 IErMin= 7 ErrMin= 7.74D-07 ErrMax= 7.74D-07 EMaxC= 1.00D-01 BMatC= 2.72D-10 BMatP= 2.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.613D-03-0.723D-02-0.101D-01 0.410D-02 0.139D+00 0.313D+00 Coeff-Com: 0.561D+00 Coeff: 0.613D-03-0.723D-02-0.101D-01 0.410D-02 0.139D+00 0.313D+00 Coeff: 0.561D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=3.76D-06 DE=-4.19D-10 OVMax= 5.76D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.95D-08 CP: 1.00D+00 1.10D+00 8.85D-01 7.56D-01 8.85D-01 CP: 9.26D-01 8.45D-01 E= -831.229113281145 Delta-E= -0.000000000587 Rises=F Damp=F DIIS: error= 3.74D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.229113281145 IErMin= 8 ErrMin= 3.74D-07 ErrMax= 3.74D-07 EMaxC= 1.00D-01 BMatC= 6.82D-11 BMatP= 2.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-03-0.232D-02-0.912D-02-0.857D-02 0.240D-01 0.103D+00 Coeff-Com: 0.361D+00 0.532D+00 Coeff: 0.229D-03-0.232D-02-0.912D-02-0.857D-02 0.240D-01 0.103D+00 Coeff: 0.361D+00 0.532D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.80D-08 MaxDP=1.92D-06 DE=-5.87D-10 OVMax= 2.18D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.93D-08 CP: 1.00D+00 1.10D+00 8.85D-01 7.59D-01 8.95D-01 CP: 9.48D-01 8.99D-01 9.28D-01 E= -831.229113280948 Delta-E= 0.000000000197 Rises=F Damp=F DIIS: error= 6.24D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -831.229113281145 IErMin= 9 ErrMin= 6.24D-08 ErrMax= 6.24D-08 EMaxC= 1.00D-01 BMatC= 3.49D-12 BMatP= 6.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.819D-04 0.116D-02-0.249D-03-0.404D-02-0.301D-01-0.483D-01 Coeff-Com: -0.217D-01 0.161D+00 0.942D+00 Coeff: -0.819D-04 0.116D-02-0.249D-03-0.404D-02-0.301D-01-0.483D-01 Coeff: -0.217D-01 0.161D+00 0.942D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=1.49D-06 DE= 1.97D-10 OVMax= 1.64D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 1.10D+00 8.86D-01 7.60D-01 9.00D-01 CP: 9.78D-01 9.62D-01 1.06D+00 1.02D+00 E= -831.229113281134 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 3.04D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -831.229113281145 IErMin=10 ErrMin= 3.04D-08 ErrMax= 3.04D-08 EMaxC= 1.00D-01 BMatC= 4.84D-13 BMatP= 3.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-04 0.663D-03 0.231D-03-0.165D-02-0.157D-01-0.279D-01 Coeff-Com: -0.249D-01 0.592D-01 0.465D+00 0.545D+00 Coeff: -0.494D-04 0.663D-03 0.231D-03-0.165D-02-0.157D-01-0.279D-01 Coeff: -0.249D-01 0.592D-01 0.465D+00 0.545D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.58D-09 MaxDP=1.87D-07 DE=-1.86D-10 OVMax= 4.42D-07 SCF Done: E(UB+HF-LYP) = -831.229113281 A.U. after 10 cycles Convg = 0.4582D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627977362002D+02 PE=-3.537536909524D+03 EE= 1.381472429763D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 23:17:26 2008, MaxMem= 6291456 cpu: 426.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11242. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 23:17:37 2008, MaxMem= 6291456 cpu: 11.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 23:17:37 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 23:18:56 2008, MaxMem= 6291456 cpu: 78.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.98733725D+00 2.23469435D-01-4.85612499D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027519 0.000002075 0.000038297 2 6 0.000029823 -0.000019355 0.000049876 3 6 -0.000034629 0.000036691 0.000015627 4 6 0.000051452 -0.000060220 -0.000025544 5 6 -0.000135253 0.000107622 -0.000070494 6 7 0.000121053 -0.000050364 0.000071362 7 1 0.000025976 -0.000009880 0.000005258 8 1 -0.000003088 0.000025068 0.000013616 9 1 0.000003001 0.000010151 -0.000028385 10 1 0.000004756 0.000007482 0.000000435 11 1 0.000023965 -0.000013237 0.000024978 12 47 -0.000021035 -0.000068600 -0.000105859 13 47 -0.000035329 0.000001826 0.000017971 14 47 0.000001312 0.000018822 0.000025613 15 47 -0.000004485 0.000011919 -0.000032753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135253 RMS 0.000046426 Leave Link 716 at Sun Jun 8 23:18:56 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098336 RMS 0.000026157 Search for a local minimum. Step number 36 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Trust test= 1.14D+00 RLast= 3.09D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00057 0.00083 0.00334 0.01100 0.01143 Eigenvalues --- 0.01957 0.01993 0.02016 0.02024 0.02033 Eigenvalues --- 0.02098 0.02134 0.02750 0.04613 0.06003 Eigenvalues --- 0.07176 0.07689 0.09861 0.10045 0.15375 Eigenvalues --- 0.16000 0.16012 0.16052 0.16559 0.21771 Eigenvalues --- 0.22067 0.22668 0.25810 0.35297 0.35322 Eigenvalues --- 0.35402 0.35422 0.35443 0.41324 0.41964 Eigenvalues --- 0.42619 0.45514 0.48884 0.523751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.24071879D-07. Quartic linear search produced a step of 0.14143. Iteration 1 RMS(Cart)= 0.00637039 RMS(Int)= 0.00001754 Iteration 2 RMS(Cart)= 0.00002107 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65046 0.00000 0.00001 -0.00002 -0.00001 2.65045 R2 2.57854 0.00005 -0.00002 0.00011 0.00009 2.57863 R3 2.05009 0.00000 0.00000 0.00001 0.00001 2.05011 R4 2.66026 -0.00002 -0.00001 -0.00001 -0.00003 2.66023 R5 2.05024 0.00000 0.00000 0.00001 0.00000 2.05024 R6 2.66026 0.00002 0.00002 0.00004 0.00005 2.66031 R7 2.05213 0.00000 0.00000 -0.00001 -0.00001 2.05212 R8 2.65066 -0.00001 -0.00002 0.00001 -0.00001 2.65065 R9 2.05024 0.00000 0.00000 -0.00001 -0.00001 2.05023 R10 2.57870 -0.00010 0.00003 -0.00019 -0.00016 2.57854 R11 2.05003 0.00002 0.00000 0.00004 0.00004 2.05007 R12 4.21640 0.00008 0.00000 0.00065 0.00065 4.21706 R13 5.20022 -0.00004 -0.00029 -0.00058 -0.00087 5.19934 R14 5.31804 0.00001 0.00049 0.00066 0.00115 5.31920 R15 5.15982 0.00003 0.00004 0.00030 0.00034 5.16016 R16 5.26689 0.00002 -0.00003 0.00003 0.00000 5.26689 A1 2.13064 0.00002 0.00001 0.00007 0.00008 2.13072 A2 2.11151 -0.00003 -0.00001 -0.00011 -0.00012 2.11139 A3 2.04104 0.00000 0.00001 0.00004 0.00004 2.04108 A4 2.07672 0.00000 0.00000 0.00005 0.00004 2.07676 A5 2.08942 -0.00004 -0.00001 -0.00026 -0.00026 2.08916 A6 2.11704 0.00004 0.00001 0.00021 0.00022 2.11726 A7 2.07615 -0.00003 0.00000 -0.00011 -0.00011 2.07604 A8 2.10335 0.00003 0.00001 0.00014 0.00015 2.10350 A9 2.10368 0.00000 -0.00001 -0.00003 -0.00004 2.10365 A10 2.07699 0.00000 0.00000 0.00001 0.00001 2.07700 A11 2.11710 -0.00001 -0.00002 -0.00003 -0.00005 2.11705 A12 2.08909 0.00001 0.00001 0.00003 0.00004 2.08913 A13 2.13024 0.00005 0.00000 0.00015 0.00015 2.13039 A14 2.11206 -0.00006 0.00001 -0.00032 -0.00031 2.11175 A15 2.04089 0.00001 -0.00001 0.00017 0.00016 2.04105 A16 2.07564 -0.00005 -0.00001 -0.00017 -0.00017 2.07546 A17 2.10093 0.00000 0.00009 0.00003 0.00012 2.10105 A18 2.10651 0.00005 -0.00009 0.00012 0.00004 2.10654 A19 2.54064 -0.00004 -0.00042 -0.00232 -0.00274 2.53789 A20 2.43315 0.00003 0.00118 -0.00086 0.00030 2.43345 A21 2.69871 -0.00004 -0.00013 -0.00059 -0.00073 2.69797 A22 3.27492 -0.00001 0.00195 0.00095 0.00291 3.27782 A23 2.96672 0.00002 0.00082 -0.00217 -0.00135 2.96537 A24 2.24715 0.00000 -0.00031 0.01000 0.00969 2.25685 D1 -0.00016 0.00000 0.00000 -0.00004 -0.00004 -0.00020 D2 -3.14035 0.00000 -0.00001 -0.00006 -0.00007 -3.14042 D3 3.13992 0.00000 0.00004 0.00014 0.00019 3.14011 D4 -0.00027 0.00000 0.00004 0.00011 0.00015 -0.00012 D5 -0.00009 0.00000 -0.00002 -0.00006 -0.00008 -0.00017 D6 3.12543 -0.00001 -0.00031 -0.00077 -0.00108 3.12435 D7 -3.14023 -0.00001 -0.00006 -0.00023 -0.00029 -3.14052 D8 -0.01471 -0.00001 -0.00035 -0.00094 -0.00129 -0.01600 D9 0.00053 0.00000 0.00001 0.00006 0.00008 0.00061 D10 -3.14009 0.00000 0.00001 0.00002 0.00003 -3.14006 D11 3.14070 0.00000 0.00002 0.00009 0.00011 3.14081 D12 0.00007 0.00000 0.00002 0.00005 0.00006 0.00014 D13 -0.00065 0.00000 -0.00001 0.00000 0.00000 -0.00065 D14 -3.14054 0.00000 -0.00003 -0.00015 -0.00018 -3.14072 D15 3.13997 0.00000 0.00000 0.00005 0.00004 3.14001 D16 0.00008 0.00000 -0.00003 -0.00011 -0.00013 -0.00006 D17 0.00041 0.00000 -0.00002 -0.00010 -0.00011 0.00030 D18 -3.13966 0.00000 -0.00004 -0.00010 -0.00014 -3.13980 D19 3.14033 0.00000 0.00001 0.00005 0.00006 3.14039 D20 0.00026 0.00000 -0.00002 0.00005 0.00003 0.00029 D21 -0.00004 0.00000 0.00003 0.00013 0.00015 0.00011 D22 -3.12550 0.00001 0.00031 0.00084 0.00116 -3.12435 D23 3.14009 0.00000 0.00005 0.00013 0.00018 3.14027 D24 0.01463 0.00001 0.00033 0.00085 0.00118 0.01581 D25 1.63519 -0.00001 0.00098 -0.01011 -0.00913 1.62606 D26 -1.52277 -0.00002 0.00069 -0.01083 -0.01015 -1.53292 D27 0.04753 -0.00001 0.00328 0.00026 0.00354 0.05108 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.020729 0.001800 NO RMS Displacement 0.006380 0.001200 NO Predicted change in Energy=-2.769074D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 23:18:58 2008, MaxMem= 6291456 cpu: 2.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440748 0.519817 -0.132210 2 6 0 0.084035 0.758830 1.203007 3 6 0 0.855071 0.180701 2.229158 4 6 0 1.960746 -0.618839 1.882681 5 6 0 2.259515 -0.815387 0.526373 6 7 0 1.512097 -0.255503 -0.468496 7 1 0 0.600409 0.348161 3.271443 8 1 0 -0.131592 0.948105 -0.948261 9 1 0 -0.776353 1.380843 1.426455 10 1 0 2.580457 -1.083445 2.642404 11 1 0 3.102836 -1.426670 0.222988 12 47 0 2.009125 -0.625173 -2.612373 13 47 0 1.884068 -1.935441 -5.028490 14 47 0 3.528089 0.234892 -4.820566 15 47 0 5.446020 2.156220 -5.451503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402559 0.000000 3 C 2.421305 1.407734 0.000000 4 C 2.768884 2.425278 1.407774 0.000000 5 C 2.350408 2.769243 2.421597 1.402664 0.000000 6 N 1.364551 2.421188 2.810568 2.421019 1.364503 7 H 3.411717 2.171111 1.085935 2.171235 3.412021 8 H 1.084870 2.170316 3.414440 3.853236 3.316903 9 H 2.156881 1.084941 2.178581 3.420319 3.853579 10 H 3.853218 3.420229 2.178484 1.084933 2.156953 11 H 3.316880 3.853570 3.414793 2.170609 1.084850 12 Ag 3.149924 4.492055 5.041993 4.495319 3.154457 13 Ag 5.664365 7.023586 7.629570 7.035880 5.679083 14 Ag 5.620814 6.958409 7.539667 6.936783 5.594830 15 Ag 7.485015 8.659450 9.163626 8.581279 7.397247 6 7 8 9 10 6 N 0.000000 7 H 3.896502 0.000000 8 H 2.092979 4.324542 0.000000 9 H 3.391971 2.523071 2.498451 0.000000 10 H 3.391840 2.523048 4.937133 4.338135 0.000000 11 H 2.092901 4.324956 4.180060 4.937466 2.498852 12 Ag 2.231569 6.127899 3.134827 5.300483 5.305574 13 Ag 4.873818 8.703534 5.387577 7.729288 7.749418 14 Ag 4.821331 8.606089 5.375564 7.672464 7.637536 15 Ag 6.791356 10.140947 7.269696 9.307279 9.177048 11 12 13 14 15 11 H 0.000000 12 Ag 3.142908 0.000000 13 Ag 5.415003 2.751375 0.000000 14 Ag 5.327201 2.814797 2.730638 0.000000 15 Ag 7.108266 5.254431 5.441335 2.787120 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3714831 0.1472380 0.1094020 Leave Link 202 at Sun Jun 8 23:19:00 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 862.0264220803 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 23:19:01 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11242. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 163746 NUsed= 168097 NTot= 168113 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 23:19:08 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 23:19:08 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6071.12406195597 Leave Link 401 at Sun Jun 8 23:19:32 2008, MaxMem= 6291456 cpu: 23.4 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168096 words used for storage of precomputed grid. IEnd= 270049 IEndB= 270049 NGot= 6291456 MDV= 6063808 LenX= 6063808 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229086936117 DIIS: error= 3.85D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229086936117 IErMin= 1 ErrMin= 3.85D-04 ErrMax= 3.85D-04 EMaxC= 1.00D-01 BMatC= 3.60D-05 BMatP= 3.60D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.85D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.24D-05 MaxDP=1.13D-03 OVMax= 1.72D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.24D-05 CP: 1.00D+00 E= -831.229113150029 Delta-E= -0.000026213912 Rises=F Damp=F DIIS: error= 5.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229113150029 IErMin= 2 ErrMin= 5.67D-05 ErrMax= 5.67D-05 EMaxC= 1.00D-01 BMatC= 4.93D-07 BMatP= 3.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.917D-01 0.109D+01 Coeff: -0.917D-01 0.109D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.42D-06 MaxDP=1.46D-04 DE=-2.62D-05 OVMax= 2.38D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.73D-06 CP: 1.00D+00 1.10D+00 E= -831.229113527671 Delta-E= -0.000000377642 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229113527671 IErMin= 3 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 6.45D-08 BMatP= 4.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-01 0.318D+00 0.712D+00 Coeff: -0.305D-01 0.318D+00 0.712D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.30D-06 MaxDP=5.59D-05 DE=-3.78D-07 OVMax= 1.70D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.93D-06 CP: 1.00D+00 1.10D+00 8.21D-01 E= -831.229113541516 Delta-E= -0.000000013844 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229113541516 IErMin= 4 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 3.95D-08 BMatP= 6.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-02 0.595D-01 0.437D+00 0.510D+00 Coeff: -0.711D-02 0.595D-01 0.437D+00 0.510D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.83D-07 MaxDP=2.18D-05 DE=-1.38D-08 OVMax= 5.36D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.11D-07 CP: 1.00D+00 1.10D+00 8.45D-01 6.81D-01 E= -831.229113553110 Delta-E= -0.000000011594 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229113553110 IErMin= 5 ErrMin= 1.85D-06 ErrMax= 1.85D-06 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 3.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.803D-03 0.451D-03 0.143D+00 0.226D+00 0.631D+00 Coeff: -0.803D-03 0.451D-03 0.143D+00 0.226D+00 0.631D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=6.36D-06 DE=-1.16D-08 OVMax= 1.12D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.25D-07 CP: 1.00D+00 1.10D+00 8.61D-01 6.68D-01 8.17D-01 E= -831.229113553084 Delta-E= 0.000000000026 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -831.229113553110 IErMin= 6 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 6.55D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.587D-03-0.942D-02 0.246D-01 0.687D-01 0.418D+00 0.497D+00 Coeff: 0.587D-03-0.942D-02 0.246D-01 0.687D-01 0.418D+00 0.497D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=3.80D-06 DE= 2.57D-11 OVMax= 5.25D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.04D-08 CP: 1.00D+00 1.10D+00 8.64D-01 6.77D-01 8.45D-01 CP: 6.89D-01 E= -831.229113553712 Delta-E= -0.000000000628 Rises=F Damp=F DIIS: error= 3.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.229113553712 IErMin= 7 ErrMin= 3.43D-07 ErrMax= 3.43D-07 EMaxC= 1.00D-01 BMatC= 5.04D-11 BMatP= 6.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-03-0.548D-02-0.260D-02 0.154D-01 0.168D+00 0.281D+00 Coeff-Com: 0.543D+00 Coeff: 0.421D-03-0.548D-02-0.260D-02 0.154D-01 0.168D+00 0.281D+00 Coeff: 0.543D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.78D-08 MaxDP=8.29D-07 DE=-6.28D-10 OVMax= 1.96D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.63D-08 CP: 1.00D+00 1.10D+00 8.64D-01 6.82D-01 8.60D-01 CP: 6.88D-01 7.05D-01 E= -831.229113553810 Delta-E= -0.000000000098 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.229113553810 IErMin= 8 ErrMin= 1.41D-07 ErrMax= 1.41D-07 EMaxC= 1.00D-01 BMatC= 6.81D-12 BMatP= 5.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-03-0.251D-02-0.364D-02 0.353D-02 0.662D-01 0.129D+00 Coeff-Com: 0.333D+00 0.474D+00 Coeff: 0.205D-03-0.251D-02-0.364D-02 0.353D-02 0.662D-01 0.129D+00 Coeff: 0.333D+00 0.474D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=3.52D-07 DE=-9.82D-11 OVMax= 7.26D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.10D+00 8.64D-01 6.84D-01 8.60D-01 CP: 6.90D-01 7.21D-01 8.34D-01 E= -831.229113554339 Delta-E= -0.000000000529 Rises=F Damp=F DIIS: error= 3.62D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.229113554339 IErMin= 9 ErrMin= 3.62D-08 ErrMax= 3.62D-08 EMaxC= 1.00D-01 BMatC= 3.55D-13 BMatP= 6.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-04 0.268D-03-0.635D-03-0.222D-02-0.126D-01-0.135D-01 Coeff-Com: 0.420D-02 0.173D+00 0.852D+00 Coeff: -0.146D-04 0.268D-03-0.635D-03-0.222D-02-0.126D-01-0.135D-01 Coeff: 0.420D-02 0.173D+00 0.852D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.59D-09 MaxDP=2.86D-07 DE=-5.29D-10 OVMax= 2.81D-07 SCF Done: E(UB+HF-LYP) = -831.229113554 A.U. after 9 cycles Convg = 0.5589D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627978037020D+02 PE=-3.537514945959D+03 EE= 1.381461606623D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 23:25:57 2008, MaxMem= 6291456 cpu: 384.2 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11242. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 23:26:09 2008, MaxMem= 6291456 cpu: 11.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 23:26:09 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 23:27:28 2008, MaxMem= 6291456 cpu: 78.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.98678774D+00 2.24801155D-01-4.85621436D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006005 0.000004645 0.000008956 2 6 0.000015983 -0.000005115 0.000021571 3 6 -0.000004148 0.000010114 0.000007065 4 6 0.000018939 -0.000015918 -0.000005024 5 6 -0.000050850 0.000039423 -0.000027910 6 7 0.000046113 -0.000030496 0.000035645 7 1 0.000017142 -0.000004131 0.000004561 8 1 -0.000001771 0.000008597 0.000008674 9 1 0.000006296 0.000004965 -0.000002917 10 1 0.000007949 -0.000000196 -0.000002919 11 1 0.000007322 -0.000005319 0.000004192 12 47 0.000001361 -0.000016994 -0.000062450 13 47 -0.000033423 0.000003854 -0.000000871 14 47 -0.000018310 -0.000004235 0.000045028 15 47 -0.000006599 0.000010806 -0.000033601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062450 RMS 0.000021426 Leave Link 716 at Sun Jun 8 23:27:28 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043685 RMS 0.000012603 Search for a local minimum. Step number 37 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Trust test= 9.87D-01 RLast= 1.79D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00062 0.00081 0.00406 0.00941 0.01146 Eigenvalues --- 0.01956 0.01993 0.02017 0.02024 0.02033 Eigenvalues --- 0.02098 0.02134 0.02746 0.05080 0.05915 Eigenvalues --- 0.07209 0.07749 0.09013 0.10155 0.14995 Eigenvalues --- 0.15965 0.16000 0.16037 0.16233 0.21800 Eigenvalues --- 0.22066 0.22505 0.24571 0.35283 0.35300 Eigenvalues --- 0.35402 0.35422 0.35436 0.41318 0.41913 Eigenvalues --- 0.42557 0.45525 0.47994 0.518591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.42048665D-07. Quartic linear search produced a step of 0.02562. Iteration 1 RMS(Cart)= 0.00202929 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65045 0.00000 0.00000 0.00000 0.00000 2.65046 R2 2.57863 0.00001 0.00000 0.00003 0.00003 2.57865 R3 2.05011 0.00000 0.00000 0.00001 0.00001 2.05011 R4 2.66023 -0.00001 0.00000 -0.00002 -0.00002 2.66022 R5 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R6 2.66031 0.00000 0.00000 0.00002 0.00002 2.66033 R7 2.05212 0.00000 0.00000 0.00000 0.00000 2.05212 R8 2.65065 0.00000 0.00000 0.00000 0.00000 2.65065 R9 2.05023 0.00000 0.00000 0.00000 0.00000 2.05022 R10 2.57854 -0.00004 0.00000 -0.00006 -0.00007 2.57847 R11 2.05007 0.00000 0.00000 0.00001 0.00001 2.05008 R12 4.21706 0.00003 0.00002 0.00032 0.00033 4.21739 R13 5.19934 -0.00002 -0.00002 -0.00049 -0.00051 5.19883 R14 5.31920 -0.00001 0.00003 -0.00001 0.00002 5.31922 R15 5.16016 0.00001 0.00001 0.00037 0.00037 5.16053 R16 5.26689 0.00002 0.00000 0.00034 0.00034 5.26723 A1 2.13072 0.00001 0.00000 0.00004 0.00004 2.13076 A2 2.11139 -0.00001 0.00000 -0.00005 -0.00006 2.11133 A3 2.04108 0.00000 0.00000 0.00002 0.00002 2.04110 A4 2.07676 0.00000 0.00000 0.00001 0.00001 2.07678 A5 2.08916 -0.00001 -0.00001 -0.00009 -0.00010 2.08906 A6 2.11726 0.00001 0.00001 0.00008 0.00008 2.11735 A7 2.07604 -0.00001 0.00000 -0.00004 -0.00005 2.07599 A8 2.10350 0.00001 0.00000 0.00006 0.00006 2.10356 A9 2.10365 0.00000 0.00000 -0.00002 -0.00002 2.10363 A10 2.07700 0.00000 0.00000 0.00001 0.00001 2.07701 A11 2.11705 0.00000 0.00000 -0.00002 -0.00002 2.11703 A12 2.08913 0.00000 0.00000 0.00001 0.00001 2.08914 A13 2.13039 0.00002 0.00000 0.00006 0.00006 2.13045 A14 2.11175 -0.00002 -0.00001 -0.00010 -0.00010 2.11164 A15 2.04105 0.00000 0.00000 0.00004 0.00004 2.04109 A16 2.07546 -0.00002 0.00000 -0.00007 -0.00007 2.07539 A17 2.10105 -0.00002 0.00000 -0.00032 -0.00031 2.10074 A18 2.10654 0.00003 0.00000 0.00038 0.00038 2.10693 A19 2.53789 -0.00002 -0.00007 -0.00007 -0.00015 2.53775 A20 2.43345 0.00003 0.00001 0.00032 0.00033 2.43378 A21 2.69797 -0.00004 -0.00002 0.00012 0.00010 2.69807 A22 3.27782 -0.00001 0.00007 -0.00063 -0.00056 3.27726 A23 2.96537 0.00001 -0.00003 0.00169 0.00166 2.96703 A24 2.25685 -0.00002 0.00025 -0.00359 -0.00334 2.25350 D1 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D2 -3.14042 0.00000 0.00000 0.00000 -0.00001 -3.14043 D3 3.14011 0.00000 0.00000 0.00007 0.00007 3.14018 D4 -0.00012 0.00000 0.00000 0.00006 0.00007 -0.00005 D5 -0.00017 0.00000 0.00000 -0.00004 -0.00004 -0.00021 D6 3.12435 0.00000 -0.00003 -0.00038 -0.00041 3.12394 D7 -3.14052 0.00000 -0.00001 -0.00011 -0.00011 -3.14063 D8 -0.01600 0.00000 -0.00003 -0.00044 -0.00048 -0.01648 D9 0.00061 0.00000 0.00000 0.00003 0.00003 0.00064 D10 -3.14006 0.00000 0.00000 0.00002 0.00002 -3.14004 D11 3.14081 0.00000 0.00000 0.00004 0.00004 3.14084 D12 0.00014 0.00000 0.00000 0.00003 0.00003 0.00017 D13 -0.00065 0.00000 0.00000 -0.00002 -0.00002 -0.00068 D14 -3.14072 0.00000 0.00000 -0.00007 -0.00007 -3.14079 D15 3.14001 0.00000 0.00000 -0.00001 -0.00001 3.14000 D16 -0.00006 0.00000 0.00000 -0.00006 -0.00006 -0.00011 D17 0.00030 0.00000 0.00000 -0.00002 -0.00002 0.00028 D18 -3.13980 0.00000 0.00000 -0.00003 -0.00004 -3.13984 D19 3.14039 0.00000 0.00000 0.00002 0.00002 3.14041 D20 0.00029 0.00000 0.00000 0.00001 0.00001 0.00030 D21 0.00011 0.00000 0.00000 0.00005 0.00006 0.00017 D22 -3.12435 0.00000 0.00003 0.00040 0.00043 -3.12392 D23 3.14027 0.00000 0.00000 0.00006 0.00007 3.14034 D24 0.01581 0.00000 0.00003 0.00041 0.00044 0.01625 D25 1.62606 0.00000 -0.00023 0.00147 0.00123 1.62729 D26 -1.53292 -0.00001 -0.00026 0.00112 0.00086 -1.53206 D27 0.05108 -0.00001 0.00009 0.00210 0.00219 0.05326 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008376 0.001800 NO RMS Displacement 0.002030 0.001200 NO Predicted change in Energy=-7.143204D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 23:27:30 2008, MaxMem= 6291456 cpu: 2.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440484 0.518810 -0.132250 2 6 0 0.083327 0.757686 1.202873 3 6 0 0.854768 0.180507 2.229242 4 6 0 1.961318 -0.617948 1.883017 5 6 0 2.260471 -0.814388 0.526780 6 7 0 1.512661 -0.255493 -0.468302 7 1 0 0.599810 0.347835 3.271475 8 1 0 -0.132159 0.946474 -0.948421 9 1 0 -0.777732 1.378893 1.425986 10 1 0 2.581422 -1.081762 2.642901 11 1 0 3.104512 -1.424842 0.223703 12 47 0 2.009355 -0.625239 -2.612426 13 47 0 1.879636 -1.932002 -5.029887 14 47 0 3.528206 0.235000 -4.820646 15 47 0 5.449193 2.153580 -5.451432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402561 0.000000 3 C 2.421307 1.407725 0.000000 4 C 2.768837 2.425246 1.407784 0.000000 5 C 2.350339 2.769201 2.421610 1.402662 0.000000 6 N 1.364565 2.421229 2.810634 2.421026 1.364467 7 H 3.411739 2.171140 1.085933 2.171233 3.412024 8 H 1.084873 2.170286 3.414421 3.853194 3.316855 9 H 2.156824 1.084942 2.178624 3.420328 3.853534 10 H 3.853169 3.420194 2.178480 1.084931 2.156958 11 H 3.316856 3.853539 3.414774 2.170551 1.084857 12 Ag 3.149838 4.492057 5.042227 4.495706 3.154909 13 Ag 5.662551 7.021997 7.629417 7.037162 5.680725 14 Ag 5.620999 6.958676 7.539971 6.936985 5.594938 15 Ag 7.486877 8.661455 9.164852 8.581420 7.397012 6 7 8 9 10 6 N 0.000000 7 H 3.896566 0.000000 8 H 2.093005 4.324543 0.000000 9 H 3.391966 2.523199 2.498311 0.000000 10 H 3.391836 2.523022 4.937090 4.338158 0.000000 11 H 2.092902 4.324907 4.180078 4.937431 2.498768 12 Ag 2.231745 6.128130 3.134529 5.300299 5.306047 13 Ag 4.873747 8.703345 5.384357 7.726701 7.751585 14 Ag 4.821401 8.606431 5.375741 7.672679 7.637721 15 Ag 6.792017 10.142304 7.272255 9.309865 9.176587 11 12 13 14 15 11 H 0.000000 12 Ag 3.143622 0.000000 13 Ag 5.418278 2.751104 0.000000 14 Ag 5.327293 2.814810 2.730836 0.000000 15 Ag 7.107024 5.254928 5.441637 2.787298 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3715444 0.1472085 0.1093890 Leave Link 202 at Sun Jun 8 23:27:37 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 862.0049080100 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 23:27:37 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 163746 NUsed= 168097 NTot= 168113 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 23:27:45 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 23:27:45 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Leave Link 401 at Sun Jun 8 23:27:46 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168096 words used for storage of precomputed grid. IEnd= 270049 IEndB= 270049 NGot= 6291456 MDV= 6063808 LenX= 6063808 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229111207829 DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229111207829 IErMin= 1 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 3.26D-06 BMatP= 3.26D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=3.29D-04 OVMax= 4.93D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 1.00D+00 E= -831.229113606802 Delta-E= -0.000002398974 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229113606802 IErMin= 2 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 4.53D-08 BMatP= 3.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.881D-01 0.109D+01 Coeff: -0.881D-01 0.109D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=5.04D-05 DE=-2.40D-06 OVMax= 6.79D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.19D-06 CP: 1.00D+00 1.09D+00 E= -831.229113637292 Delta-E= -0.000000030490 Rises=F Damp=F DIIS: error= 9.72D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229113637292 IErMin= 3 ErrMin= 9.72D-06 ErrMax= 9.72D-06 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 4.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-01 0.486D+00 0.558D+00 Coeff: -0.437D-01 0.486D+00 0.558D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.92D-07 MaxDP=1.99D-05 DE=-3.05D-08 OVMax= 5.36D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.37D-07 CP: 1.00D+00 1.10D+00 7.73D-01 E= -831.229113641656 Delta-E= -0.000000004364 Rises=F Damp=F DIIS: error= 5.90D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229113641656 IErMin= 4 ErrMin= 5.90D-06 ErrMax= 5.90D-06 EMaxC= 1.00D-01 BMatC= 6.17D-09 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.768D-02 0.657D-01 0.371D+00 0.571D+00 Coeff: -0.768D-02 0.657D-01 0.371D+00 0.571D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.35D-07 MaxDP=9.23D-06 DE=-4.36D-09 OVMax= 2.12D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.29D-07 CP: 1.00D+00 1.10D+00 8.01D-01 6.80D-01 E= -831.229113643685 Delta-E= -0.000000002028 Rises=F Damp=F DIIS: error= 3.06D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229113643685 IErMin= 5 ErrMin= 3.06D-07 ErrMax= 3.06D-07 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 6.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.782D-03-0.378D-03 0.118D+00 0.217D+00 0.666D+00 Coeff: -0.782D-03-0.378D-03 0.118D+00 0.217D+00 0.666D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=1.91D-06 DE=-2.03D-09 OVMax= 6.38D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 8.11D-08 CP: 1.00D+00 1.10D+00 8.17D-01 6.77D-01 8.01D-01 E= -831.229113643522 Delta-E= 0.000000000162 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -831.229113643685 IErMin= 5 ErrMin= 3.06D-07 ErrMax= 3.45D-07 EMaxC= 1.00D-01 BMatC= 5.94D-11 BMatP= 1.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.556D-03-0.965D-02 0.241D-01 0.582D-01 0.426D+00 0.501D+00 Coeff: 0.556D-03-0.965D-02 0.241D-01 0.582D-01 0.426D+00 0.501D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.76D-08 MaxDP=9.04D-07 DE= 1.62D-10 OVMax= 1.74D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.84D-08 CP: 1.00D+00 1.10D+00 8.21D-01 6.84D-01 8.35D-01 CP: 7.32D-01 E= -831.229113643814 Delta-E= -0.000000000291 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.229113643814 IErMin= 7 ErrMin= 1.31D-07 ErrMax= 1.31D-07 EMaxC= 1.00D-01 BMatC= 7.23D-12 BMatP= 5.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-03-0.608D-02-0.118D-02 0.792D-02 0.183D+00 0.306D+00 Coeff-Com: 0.509D+00 Coeff: 0.450D-03-0.608D-02-0.118D-02 0.792D-02 0.183D+00 0.306D+00 Coeff: 0.509D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=4.27D-07 DE=-2.91D-10 OVMax= 6.33D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 9.34D-09 CP: 1.00D+00 1.10D+00 8.21D-01 6.86D-01 8.54D-01 CP: 7.36D-01 7.45D-01 E= -831.229113643794 Delta-E= 0.000000000020 Rises=F Damp=F DIIS: error= 3.49D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -831.229113643814 IErMin= 8 ErrMin= 3.49D-08 ErrMax= 3.49D-08 EMaxC= 1.00D-01 BMatC= 8.39D-13 BMatP= 7.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-03-0.243D-02-0.342D-02-0.172D-02 0.581D-01 0.121D+00 Coeff-Com: 0.303D+00 0.525D+00 Coeff: 0.198D-03-0.243D-02-0.342D-02-0.172D-02 0.581D-01 0.121D+00 Coeff: 0.303D+00 0.525D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.81D-09 MaxDP=1.61D-07 DE= 1.98D-11 OVMax= 2.59D-07 SCF Done: E(UB+HF-LYP) = -831.229113644 A.U. after 8 cycles Convg = 0.4812D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627978600342D+02 PE=-3.537472379984D+03 EE= 1.381440498296D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 23:33:32 2008, MaxMem= 6291456 cpu: 345.2 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 23:33:44 2008, MaxMem= 6291456 cpu: 11.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 23:33:45 2008, MaxMem= 6291456 cpu: 1.6 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 23:35:04 2008, MaxMem= 6291456 cpu: 78.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.98676931D+00 2.24954078D-01-4.85722764D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004362 0.000009624 0.000003347 2 6 0.000009992 -0.000001100 0.000007747 3 6 0.000008903 0.000000043 0.000004854 4 6 0.000007124 -0.000001294 0.000004369 5 6 -0.000015695 0.000011945 -0.000018921 6 7 0.000022676 -0.000018438 0.000019712 7 1 0.000014017 -0.000001090 0.000004118 8 1 -0.000000709 0.000003192 0.000007447 9 1 0.000007680 0.000003919 0.000006196 10 1 0.000008833 -0.000003166 -0.000004351 11 1 0.000001587 -0.000004041 -0.000002297 12 47 -0.000006007 0.000002170 -0.000030567 13 47 -0.000023194 0.000002425 -0.000012559 14 47 -0.000017622 -0.000008119 0.000042114 15 47 -0.000013224 0.000003930 -0.000031208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042114 RMS 0.000013303 Leave Link 716 at Sun Jun 8 23:35:04 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043167 RMS 0.000007901 Search for a local minimum. Step number 38 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Trust test= 1.25D+00 RLast= 4.81D-03 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00065 0.00087 0.00371 0.01045 0.01157 Eigenvalues --- 0.01954 0.01994 0.02016 0.02024 0.02033 Eigenvalues --- 0.02098 0.02134 0.02745 0.04233 0.05842 Eigenvalues --- 0.07052 0.07663 0.08352 0.10009 0.14695 Eigenvalues --- 0.15878 0.16000 0.16034 0.16160 0.20713 Eigenvalues --- 0.21868 0.22073 0.25192 0.35277 0.35300 Eigenvalues --- 0.35402 0.35422 0.35440 0.41326 0.41878 Eigenvalues --- 0.42560 0.45523 0.47893 0.517391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.54531845D-08. Quartic linear search produced a step of 0.35494. Iteration 1 RMS(Cart)= 0.00082483 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65046 0.00000 0.00000 -0.00001 -0.00001 2.65044 R2 2.57865 0.00001 0.00001 0.00003 0.00004 2.57870 R3 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R4 2.66022 0.00000 -0.00001 0.00001 0.00000 2.66022 R5 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R6 2.66033 0.00000 0.00001 -0.00001 0.00000 2.66032 R7 2.05212 0.00000 0.00000 0.00000 0.00000 2.05211 R8 2.65065 0.00001 0.00000 0.00002 0.00002 2.65067 R9 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R10 2.57847 -0.00002 -0.00002 -0.00005 -0.00008 2.57839 R11 2.05008 0.00000 0.00000 0.00001 0.00001 2.05009 R12 4.21739 0.00001 0.00012 0.00012 0.00023 4.21762 R13 5.19883 0.00000 -0.00018 -0.00001 -0.00020 5.19864 R14 5.31922 -0.00002 0.00001 -0.00039 -0.00038 5.31884 R15 5.16053 0.00000 0.00013 0.00009 0.00022 5.16075 R16 5.26723 0.00001 0.00012 0.00019 0.00031 5.26754 A1 2.13076 0.00000 0.00001 0.00000 0.00002 2.13077 A2 2.11133 0.00000 -0.00002 0.00000 -0.00002 2.11131 A3 2.04110 0.00000 0.00001 0.00000 0.00001 2.04110 A4 2.07678 0.00000 0.00000 0.00001 0.00001 2.07679 A5 2.08906 0.00000 -0.00003 -0.00003 -0.00006 2.08900 A6 2.11735 0.00000 0.00003 0.00002 0.00005 2.11740 A7 2.07599 0.00000 -0.00002 -0.00002 -0.00003 2.07596 A8 2.10356 0.00000 0.00002 0.00001 0.00003 2.10360 A9 2.10363 0.00000 -0.00001 0.00000 0.00000 2.10363 A10 2.07701 0.00000 0.00000 0.00000 0.00000 2.07701 A11 2.11703 0.00000 -0.00001 0.00001 0.00000 2.11704 A12 2.08914 0.00000 0.00000 -0.00001 -0.00001 2.08914 A13 2.13045 0.00000 0.00002 0.00002 0.00004 2.13049 A14 2.11164 -0.00001 -0.00004 -0.00005 -0.00009 2.11156 A15 2.04109 0.00000 0.00002 0.00003 0.00004 2.04114 A16 2.07539 0.00000 -0.00003 -0.00002 -0.00004 2.07535 A17 2.10074 -0.00001 -0.00011 -0.00012 -0.00024 2.10050 A18 2.10693 0.00002 0.00014 0.00014 0.00028 2.10720 A19 2.53775 -0.00001 -0.00005 0.00028 0.00023 2.53798 A20 2.43378 0.00003 0.00012 -0.00033 -0.00021 2.43357 A21 2.69807 -0.00004 0.00004 -0.00024 -0.00020 2.69787 A22 3.27726 -0.00001 -0.00020 -0.00078 -0.00098 3.27629 A23 2.96703 0.00000 0.00059 -0.00077 -0.00018 2.96685 A24 2.25350 -0.00001 -0.00119 0.00040 -0.00079 2.25272 D1 -0.00020 0.00000 0.00000 0.00001 0.00001 -0.00019 D2 -3.14043 0.00000 0.00000 0.00001 0.00001 -3.14042 D3 3.14018 0.00000 0.00003 -0.00001 0.00002 3.14020 D4 -0.00005 0.00000 0.00002 -0.00001 0.00001 -0.00003 D5 -0.00021 0.00000 -0.00002 -0.00002 -0.00004 -0.00025 D6 3.12394 0.00000 -0.00014 0.00000 -0.00015 3.12380 D7 -3.14063 0.00000 -0.00004 0.00000 -0.00004 -3.14068 D8 -0.01648 0.00000 -0.00017 0.00002 -0.00015 -0.01663 D9 0.00064 0.00000 0.00001 0.00000 0.00001 0.00065 D10 -3.14004 0.00000 0.00001 0.00000 0.00001 -3.14003 D11 3.14084 0.00000 0.00001 0.00000 0.00002 3.14086 D12 0.00017 0.00000 0.00001 0.00000 0.00001 0.00018 D13 -0.00068 0.00000 -0.00001 0.00000 -0.00001 -0.00069 D14 -3.14079 0.00000 -0.00002 -0.00001 -0.00003 -3.14082 D15 3.14000 0.00000 0.00000 0.00000 -0.00001 3.13999 D16 -0.00011 0.00000 -0.00002 -0.00001 -0.00003 -0.00014 D17 0.00028 0.00000 -0.00001 0.00000 -0.00001 0.00026 D18 -3.13984 0.00000 -0.00001 0.00001 0.00000 -3.13984 D19 3.14041 0.00000 0.00001 0.00000 0.00000 3.14042 D20 0.00030 0.00000 0.00000 0.00001 0.00001 0.00032 D21 0.00017 0.00000 0.00002 0.00002 0.00004 0.00021 D22 -3.12392 0.00000 0.00015 0.00000 0.00015 -3.12377 D23 3.14034 0.00000 0.00002 0.00000 0.00003 3.14037 D24 0.01625 0.00000 0.00016 -0.00001 0.00014 0.01640 D25 1.62729 0.00000 0.00044 -0.00110 -0.00066 1.62663 D26 -1.53206 0.00000 0.00030 -0.00108 -0.00078 -1.53283 D27 0.05326 -0.00001 0.00078 -0.00154 -0.00076 0.05250 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002833 0.001800 NO RMS Displacement 0.000825 0.001200 YES Predicted change in Energy=-2.440662D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 23:35:06 2008, MaxMem= 6291456 cpu: 2.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441207 0.519002 -0.132422 2 6 0 0.083616 0.757930 1.202569 3 6 0 0.854477 0.180476 2.229222 4 6 0 1.960915 -0.618289 1.883359 5 6 0 2.260510 -0.814752 0.527212 6 7 0 1.513278 -0.255639 -0.468125 7 1 0 0.599186 0.347818 3.271369 8 1 0 -0.130998 0.946901 -0.948777 9 1 0 -0.777345 1.379406 1.425312 10 1 0 2.580615 -1.082312 2.643443 11 1 0 3.104507 -1.425457 0.224503 12 47 0 2.010100 -0.625379 -2.612350 13 47 0 1.879251 -1.932164 -5.029619 14 47 0 3.528257 0.234699 -4.820853 15 47 0 5.447693 2.154871 -5.452229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402555 0.000000 3 C 2.421312 1.407727 0.000000 4 C 2.768811 2.425223 1.407783 0.000000 5 C 2.350293 2.769170 2.421621 1.402673 0.000000 6 N 1.364588 2.421255 2.810675 2.421027 1.364426 7 H 3.411753 2.171160 1.085932 2.171230 3.412033 8 H 1.084874 2.170267 3.414417 3.853170 3.316817 9 H 2.156780 1.084943 2.178657 3.420330 3.853502 10 H 3.853141 3.420177 2.178478 1.084930 2.156963 11 H 3.316849 3.853515 3.414756 2.170514 1.084862 12 Ag 3.149773 4.492047 5.042388 4.495983 3.155220 13 Ag 5.662042 7.021473 7.629167 7.037202 5.680875 14 Ag 5.620684 6.958516 7.540265 6.937623 5.595563 15 Ag 7.486075 8.660895 9.165182 8.582476 7.398008 6 7 8 9 10 6 N 0.000000 7 H 3.896607 0.000000 8 H 2.093029 4.324547 0.000000 9 H 3.391965 2.523279 2.498224 0.000000 10 H 3.391821 2.523019 4.937063 4.338179 0.000000 11 H 2.092898 4.324874 4.180092 4.937406 2.498696 12 Ag 2.231869 6.128290 3.134300 5.300163 5.306376 13 Ag 4.873592 8.703062 5.383622 7.725939 7.751776 14 Ag 4.821495 8.606760 5.374975 7.672232 7.638603 15 Ag 6.792015 10.142713 7.270630 9.308761 9.178202 11 12 13 14 15 11 H 0.000000 12 Ag 3.144135 0.000000 13 Ag 5.418838 2.751000 0.000000 14 Ag 5.328349 2.814609 2.730952 0.000000 15 Ag 7.108766 5.254689 5.442080 2.787460 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3715359 0.1472053 0.1093863 Leave Link 202 at Sun Jun 8 23:35:08 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.9988695354 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 23:35:09 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 163746 NUsed= 168097 NTot= 168113 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 23:35:16 2008, MaxMem= 6291456 cpu: 7.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 23:35:17 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Leave Link 401 at Sun Jun 8 23:35:18 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168096 words used for storage of precomputed grid. IEnd= 270049 IEndB= 270049 NGot= 6291456 MDV= 6063808 LenX= 6063808 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229113207808 DIIS: error= 3.99D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229113207808 IErMin= 1 ErrMin= 3.99D-05 ErrMax= 3.99D-05 EMaxC= 1.00D-01 BMatC= 7.33D-07 BMatP= 7.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.18D-06 MaxDP=1.33D-04 OVMax= 1.88D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.18D-06 CP: 1.00D+00 E= -831.229113668959 Delta-E= -0.000000461152 Rises=F Damp=F DIIS: error= 5.88D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229113668959 IErMin= 2 ErrMin= 5.88D-06 ErrMax= 5.88D-06 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 7.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.748D-01 0.107D+01 Coeff: -0.748D-01 0.107D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=2.42D-05 DE=-4.61D-07 OVMax= 4.03D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 9.90D-07 CP: 1.00D+00 1.08D+00 E= -831.229113671905 Delta-E= -0.000000002946 Rises=F Damp=F DIIS: error= 7.80D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229113671905 IErMin= 2 ErrMin= 5.88D-06 ErrMax= 7.80D-06 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-01 0.627D+00 0.424D+00 Coeff: -0.508D-01 0.627D+00 0.424D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.04D-07 MaxDP=1.56D-05 DE=-2.95D-09 OVMax= 3.32D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.64D-07 CP: 1.00D+00 1.09D+00 6.52D-01 E= -831.229113675633 Delta-E= -0.000000003728 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229113675633 IErMin= 4 ErrMin= 1.75D-06 ErrMax= 1.75D-06 EMaxC= 1.00D-01 BMatC= 5.63D-10 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.736D-02 0.725D-01 0.188D+00 0.747D+00 Coeff: -0.736D-02 0.725D-01 0.188D+00 0.747D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=3.45D-06 DE=-3.73D-09 OVMax= 6.92D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.00D+00 1.09D+00 6.91D-01 8.01D-01 E= -831.229113675878 Delta-E= -0.000000000245 Rises=F Damp=F DIIS: error= 4.89D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229113675878 IErMin= 5 ErrMin= 4.89D-07 ErrMax= 4.89D-07 EMaxC= 1.00D-01 BMatC= 7.99D-11 BMatP= 5.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.206D-02 0.771D-01 0.406D+00 0.516D+00 Coeff: -0.102D-02 0.206D-02 0.771D-01 0.406D+00 0.516D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.83D-08 MaxDP=1.03D-06 DE=-2.45D-10 OVMax= 1.99D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.95D-08 CP: 1.00D+00 1.09D+00 6.98D-01 8.35D-01 7.91D-01 E= -831.229113675780 Delta-E= 0.000000000098 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -831.229113675878 IErMin= 6 ErrMin= 1.57D-07 ErrMax= 1.57D-07 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 7.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.674D-03-0.117D-01 0.114D-01 0.995D-01 0.288D+00 0.612D+00 Coeff: 0.674D-03-0.117D-01 0.114D-01 0.995D-01 0.288D+00 0.612D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=5.99D-07 DE= 9.85D-11 OVMax= 8.41D-07 Cycle 7 Pass 1 IDiag 1: RMSU= 1.59D-08 CP: 1.00D+00 1.09D+00 7.03D-01 8.51D-01 8.05D-01 CP: 8.42D-01 E= -831.229113676151 Delta-E= -0.000000000372 Rises=F Damp=F DIIS: error= 8.30D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.229113676151 IErMin= 7 ErrMin= 8.30D-08 ErrMax= 8.30D-08 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 1.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.621D-03-0.855D-02-0.358D-02 0.852D-02 0.125D+00 0.409D+00 Coeff-Com: 0.469D+00 Coeff: 0.621D-03-0.855D-02-0.358D-02 0.852D-02 0.125D+00 0.409D+00 Coeff: 0.469D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.66D-09 MaxDP=2.33D-07 DE=-3.72D-10 OVMax= 3.52D-07 SCF Done: E(UB+HF-LYP) = -831.229113676 A.U. after 7 cycles Convg = 0.7662D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627978963226D+02 PE=-3.537460530646D+03 EE= 1.381434651112D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 23:40:25 2008, MaxMem= 6291456 cpu: 306.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 23:40:36 2008, MaxMem= 6291456 cpu: 11.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 23:40:36 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 23:41:55 2008, MaxMem= 6291456 cpu: 78.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.98602408D+00 2.25450107D-01-4.85786022D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002415 0.000004008 -0.000000432 2 6 0.000005403 0.000003108 0.000002182 3 6 0.000013632 -0.000003805 0.000002175 4 6 0.000002428 0.000004666 0.000003191 5 6 0.000011580 -0.000010601 -0.000000083 6 7 -0.000004104 0.000003882 -0.000000959 7 1 0.000012251 0.000000483 0.000003979 8 1 -0.000000058 0.000001390 0.000006628 9 1 0.000009010 0.000002858 0.000012451 10 1 0.000009293 -0.000004237 -0.000004343 11 1 -0.000002046 -0.000001709 -0.000007978 12 47 -0.000011247 0.000002876 -0.000001938 13 47 -0.000017878 0.000004756 -0.000018584 14 47 -0.000011439 -0.000005131 0.000032597 15 47 -0.000019239 -0.000002543 -0.000028884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032597 RMS 0.000009994 Leave Link 716 at Sun Jun 8 23:41:55 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042670 RMS 0.000006718 Search for a local minimum. Step number 39 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Trust test= 1.33D+00 RLast= 2.00D-03 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00065 0.00084 0.00361 0.00985 0.01194 Eigenvalues --- 0.01956 0.01994 0.02017 0.02025 0.02033 Eigenvalues --- 0.02098 0.02135 0.02748 0.03297 0.05783 Eigenvalues --- 0.06993 0.07687 0.08600 0.10045 0.14072 Eigenvalues --- 0.15774 0.16000 0.16031 0.16114 0.19357 Eigenvalues --- 0.21972 0.22095 0.27030 0.35298 0.35332 Eigenvalues --- 0.35402 0.35422 0.35453 0.41339 0.41942 Eigenvalues --- 0.42578 0.45508 0.49181 0.526321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.71411283D-08. Quartic linear search produced a step of 0.96857. Iteration 1 RMS(Cart)= 0.00249467 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65044 0.00000 -0.00001 0.00001 0.00000 2.65044 R2 2.57870 0.00000 0.00004 -0.00002 0.00002 2.57872 R3 2.05011 0.00000 0.00000 0.00000 0.00000 2.05012 R4 2.66022 0.00000 0.00000 0.00000 0.00000 2.66022 R5 2.05024 0.00000 0.00000 0.00000 0.00000 2.05025 R6 2.66032 0.00000 0.00000 0.00000 0.00000 2.66032 R7 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R8 2.65067 0.00000 0.00002 -0.00001 0.00001 2.65068 R9 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R10 2.57839 0.00001 -0.00007 0.00003 -0.00004 2.57835 R11 2.05009 0.00000 0.00001 -0.00001 0.00000 2.05010 R12 4.21762 -0.00001 0.00023 -0.00009 0.00013 4.21775 R13 5.19864 0.00000 -0.00019 0.00015 -0.00004 5.19859 R14 5.31884 -0.00001 -0.00037 -0.00015 -0.00052 5.31832 R15 5.16075 0.00000 0.00021 -0.00004 0.00018 5.16093 R16 5.26754 0.00000 0.00030 -0.00006 0.00023 5.26777 A1 2.13077 0.00000 0.00002 -0.00001 0.00001 2.13079 A2 2.11131 0.00000 -0.00002 0.00001 -0.00002 2.11129 A3 2.04110 0.00000 0.00001 0.00000 0.00001 2.04111 A4 2.07679 0.00000 0.00001 -0.00001 0.00001 2.07679 A5 2.08900 0.00000 -0.00006 0.00002 -0.00004 2.08896 A6 2.11740 0.00000 0.00005 -0.00002 0.00003 2.11743 A7 2.07596 0.00000 -0.00003 0.00001 -0.00002 2.07594 A8 2.10360 0.00000 0.00003 -0.00001 0.00002 2.10362 A9 2.10363 0.00000 0.00000 0.00000 0.00000 2.10362 A10 2.07701 0.00000 0.00000 0.00000 0.00000 2.07701 A11 2.11704 0.00000 0.00000 0.00000 0.00000 2.11704 A12 2.08914 0.00000 0.00000 0.00000 0.00000 2.08914 A13 2.13049 0.00000 0.00004 -0.00002 0.00002 2.13051 A14 2.11156 0.00001 -0.00008 0.00004 -0.00004 2.11151 A15 2.04114 0.00000 0.00004 -0.00002 0.00002 2.04116 A16 2.07535 0.00001 -0.00004 0.00002 -0.00002 2.07532 A17 2.10050 -0.00001 -0.00023 0.00007 -0.00016 2.10034 A18 2.10720 0.00000 0.00027 -0.00008 0.00018 2.10738 A19 2.53798 0.00000 0.00022 0.00039 0.00062 2.53860 A20 2.43357 0.00003 -0.00020 -0.00093 -0.00114 2.43243 A21 2.69787 -0.00004 -0.00019 -0.00009 -0.00028 2.69759 A22 3.27629 -0.00001 -0.00095 -0.00200 -0.00295 3.27334 A23 2.96685 0.00001 -0.00018 -0.00066 -0.00084 2.96601 A24 2.25272 0.00000 -0.00076 0.00031 -0.00045 2.25227 D1 -0.00019 0.00000 0.00001 -0.00001 0.00000 -0.00019 D2 -3.14042 0.00000 0.00001 0.00000 0.00001 -3.14041 D3 3.14020 0.00000 0.00002 -0.00001 0.00000 3.14020 D4 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00003 D5 -0.00025 0.00000 -0.00004 0.00001 -0.00002 -0.00027 D6 3.12380 0.00000 -0.00014 -0.00002 -0.00016 3.12364 D7 -3.14068 0.00000 -0.00004 0.00002 -0.00002 -3.14070 D8 -0.01663 0.00000 -0.00015 -0.00002 -0.00016 -0.01679 D9 0.00065 0.00000 0.00001 0.00001 0.00002 0.00067 D10 -3.14003 0.00000 0.00001 0.00000 0.00001 -3.14001 D11 3.14086 0.00000 0.00002 0.00000 0.00002 3.14088 D12 0.00018 0.00000 0.00001 0.00000 0.00001 0.00019 D13 -0.00069 0.00000 -0.00001 -0.00001 -0.00002 -0.00071 D14 -3.14082 0.00000 -0.00003 0.00000 -0.00003 -3.14086 D15 3.13999 0.00000 -0.00001 -0.00001 -0.00002 3.13998 D16 -0.00014 0.00000 -0.00003 0.00000 -0.00003 -0.00017 D17 0.00026 0.00000 -0.00001 0.00002 0.00001 0.00027 D18 -3.13984 0.00000 0.00000 0.00000 -0.00001 -3.13985 D19 3.14042 0.00000 0.00000 0.00001 0.00001 3.14043 D20 0.00032 0.00000 0.00001 -0.00001 0.00000 0.00031 D21 0.00021 0.00000 0.00004 -0.00002 0.00002 0.00023 D22 -3.12377 0.00000 0.00015 0.00001 0.00016 -3.12360 D23 3.14037 0.00000 0.00003 0.00000 0.00003 3.14040 D24 0.01640 0.00000 0.00014 0.00004 0.00018 0.01657 D25 1.62663 0.00000 -0.00064 -0.00138 -0.00202 1.62461 D26 -1.53283 0.00000 -0.00075 -0.00142 -0.00217 -1.53500 D27 0.05250 -0.00001 -0.00074 -0.00290 -0.00364 0.04886 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.010366 0.001800 NO RMS Displacement 0.002495 0.001200 NO Predicted change in Energy=-3.892583D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 23:41:57 2008, MaxMem= 6291456 cpu: 2.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.442933 0.519966 -0.132855 2 6 0 0.084648 0.759111 1.201910 3 6 0 0.854050 0.180568 2.229042 4 6 0 1.959792 -0.619451 1.883849 5 6 0 2.260137 -0.816056 0.527881 6 7 0 1.514320 -0.255918 -0.467911 7 1 0 0.598201 0.348030 3.271032 8 1 0 -0.128164 0.948696 -0.949551 9 1 0 -0.775737 1.381592 1.424077 10 1 0 2.578398 -1.084322 2.644303 11 1 0 3.103648 -1.427715 0.225732 12 47 0 2.011808 -0.625959 -2.612001 13 47 0 1.880177 -1.934142 -5.028445 14 47 0 3.528850 0.233243 -4.821261 15 47 0 5.442208 2.159469 -5.453190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402553 0.000000 3 C 2.421315 1.407726 0.000000 4 C 2.768795 2.425209 1.407783 0.000000 5 C 2.350267 2.769154 2.421629 1.402679 0.000000 6 N 1.364598 2.421269 2.810699 2.421027 1.364405 7 H 3.411762 2.171173 1.085931 2.171228 3.412038 8 H 1.084875 2.170257 3.414413 3.853154 3.316796 9 H 2.156755 1.084944 2.178677 3.420333 3.853485 10 H 3.853124 3.420166 2.178478 1.084929 2.156965 11 H 3.316843 3.853503 3.414749 2.170494 1.084865 12 Ag 3.149711 4.492024 5.042478 4.496155 3.155418 13 Ag 5.661724 7.021029 7.628634 7.036658 5.680427 14 Ag 5.620164 6.958279 7.540828 6.938841 5.596783 15 Ag 7.482425 8.657644 9.164275 8.583808 7.399496 6 7 8 9 10 6 N 0.000000 7 H 3.896630 0.000000 8 H 2.093042 4.324549 0.000000 9 H 3.391963 2.523331 2.498171 0.000000 10 H 3.391813 2.523015 4.937047 4.338192 0.000000 11 H 2.092896 4.324857 4.180099 4.937394 2.498658 12 Ag 2.231938 6.128378 3.134128 5.300056 5.306586 13 Ag 4.873270 8.702476 5.383453 7.725478 7.751179 14 Ag 4.821749 8.607386 5.373617 7.671533 7.640287 15 Ag 6.790833 10.141882 7.264832 9.304017 9.181121 11 12 13 14 15 11 H 0.000000 12 Ag 3.144464 0.000000 13 Ag 5.418462 2.750977 0.000000 14 Ag 5.330264 2.814333 2.731044 0.000000 15 Ag 7.112448 5.253438 5.442989 2.787584 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3714063 0.1472408 0.1093947 Leave Link 202 at Sun Jun 8 23:41:59 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 862.0080804718 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 23:42:00 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11241. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 163746 NUsed= 168097 NTot= 168113 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 23:42:07 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 23:42:07 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Leave Link 401 at Sun Jun 8 23:42:08 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168096 words used for storage of precomputed grid. IEnd= 270049 IEndB= 270049 NGot= 6291456 MDV= 6063808 LenX= 6063808 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229109636537 DIIS: error= 1.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229109636537 IErMin= 1 ErrMin= 1.44D-04 ErrMax= 1.44D-04 EMaxC= 1.00D-01 BMatC= 5.63D-06 BMatP= 5.63D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=4.58D-04 OVMax= 6.41D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.12D-05 CP: 1.00D+00 E= -831.229113619151 Delta-E= -0.000003982613 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229113619151 IErMin= 2 ErrMin= 2.12D-05 ErrMax= 2.12D-05 EMaxC= 1.00D-01 BMatC= 7.65D-08 BMatP= 5.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.884D-01 0.109D+01 Coeff: -0.884D-01 0.109D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.18D-06 MaxDP=8.15D-05 DE=-3.98D-06 OVMax= 1.10D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.60D-06 CP: 1.00D+00 1.09D+00 E= -831.229113673558 Delta-E= -0.000000054408 Rises=F Damp=F DIIS: error= 8.30D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229113673558 IErMin= 3 ErrMin= 8.30D-06 ErrMax= 8.30D-06 EMaxC= 1.00D-01 BMatC= 2.30D-08 BMatP= 7.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-01 0.450D+00 0.591D+00 Coeff: -0.408D-01 0.450D+00 0.591D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.91D-07 MaxDP=3.22D-05 DE=-5.44D-08 OVMax= 5.28D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.59D-07 CP: 1.00D+00 1.09D+00 8.18D-01 E= -831.229113678718 Delta-E= -0.000000005159 Rises=F Damp=F DIIS: error= 6.19D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229113678718 IErMin= 4 ErrMin= 6.19D-06 ErrMax= 6.19D-06 EMaxC= 1.00D-01 BMatC= 8.60D-09 BMatP= 2.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.757D-02 0.661D-01 0.377D+00 0.565D+00 Coeff: -0.757D-02 0.661D-01 0.377D+00 0.565D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.44D-07 MaxDP=1.11D-05 DE=-5.16D-09 OVMax= 2.55D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.54D-07 CP: 1.00D+00 1.09D+00 8.37D-01 6.98D-01 E= -831.229113681349 Delta-E= -0.000000002631 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229113681349 IErMin= 5 ErrMin= 1.12D-06 ErrMax= 1.12D-06 EMaxC= 1.00D-01 BMatC= 4.85D-10 BMatP= 8.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.943D-03 0.751D-03 0.146D+00 0.286D+00 0.568D+00 Coeff: -0.943D-03 0.751D-03 0.146D+00 0.286D+00 0.568D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=2.95D-06 DE=-2.63D-09 OVMax= 5.77D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 1.09D+00 8.54D-01 7.31D-01 8.02D-01 E= -831.229113681157 Delta-E= 0.000000000192 Rises=F Damp=F DIIS: error= 4.50D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -831.229113681349 IErMin= 6 ErrMin= 4.50D-07 ErrMax= 4.50D-07 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 4.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.867D-03-0.126D-01 0.153D-01 0.647D-01 0.344D+00 0.588D+00 Coeff: 0.867D-03-0.126D-01 0.153D-01 0.647D-01 0.344D+00 0.588D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.39D-08 MaxDP=1.78D-06 DE= 1.92D-10 OVMax= 2.66D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.81D-08 CP: 1.00D+00 1.09D+00 8.62D-01 7.38D-01 8.14D-01 CP: 9.17D-01 E= -831.229113681164 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -831.229113681349 IErMin= 7 ErrMin= 1.90D-07 ErrMax= 1.90D-07 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.636D-03-0.788D-02-0.662D-02 0.720D-02 0.145D+00 0.358D+00 Coeff-Com: 0.504D+00 Coeff: 0.636D-03-0.788D-02-0.662D-02 0.720D-02 0.145D+00 0.358D+00 Coeff: 0.504D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=7.16D-07 DE=-6.37D-12 OVMax= 9.82D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 1.09D+00 8.62D-01 7.42D-01 8.47D-01 CP: 9.31D-01 7.89D-01 E= -831.229113681013 Delta-E= 0.000000000151 Rises=F Damp=F DIIS: error= 6.32D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -831.229113681349 IErMin= 8 ErrMin= 6.32D-08 ErrMax= 6.32D-08 EMaxC= 1.00D-01 BMatC= 2.51D-12 BMatP= 1.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-03-0.230D-02-0.702D-02-0.847D-02 0.216D-01 0.101D+00 Coeff-Com: 0.301D+00 0.594D+00 Coeff: 0.216D-03-0.230D-02-0.702D-02-0.847D-02 0.216D-01 0.101D+00 Coeff: 0.301D+00 0.594D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=4.57D-07 DE= 1.51D-10 OVMax= 5.45D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 8.37D-09 CP: 1.00D+00 1.09D+00 8.62D-01 7.46D-01 8.61D-01 CP: 9.40D-01 8.23D-01 9.66D-01 E= -831.229113680942 Delta-E= 0.000000000071 Rises=F Damp=F DIIS: error= 1.40D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 5 EnMin= -831.229113681349 IErMin= 9 ErrMin= 1.40D-08 ErrMax= 1.40D-08 EMaxC= 1.00D-01 BMatC= 9.20D-14 BMatP= 2.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.813D-04 0.115D-02 0.414D-05-0.286D-02-0.256D-01-0.523D-01 Coeff-Com: -0.396D-01 0.107D+00 0.101D+01 Coeff: -0.813D-04 0.115D-02 0.414D-05-0.286D-02-0.256D-01-0.523D-01 Coeff: -0.396D-01 0.107D+00 0.101D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.08D-09 MaxDP=3.19D-07 DE= 7.09D-11 OVMax= 3.81D-07 SCF Done: E(UB+HF-LYP) = -831.229113681 A.U. after 9 cycles Convg = 0.5081D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627979161908D+02 PE=-3.537478956687D+03 EE= 1.381443846344D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 23:48:31 2008, MaxMem= 6291456 cpu: 381.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11241. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 23:48:43 2008, MaxMem= 6291456 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 23:48:43 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 23:50:01 2008, MaxMem= 6291456 cpu: 78.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.98387527D+00 2.26707335D-01-4.85810589D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004834 0.000001767 0.000000121 2 6 0.000002145 0.000005602 -0.000003243 3 6 0.000017974 -0.000006550 0.000001386 4 6 -0.000000859 0.000007446 0.000002893 5 6 0.000027322 -0.000020977 0.000009612 6 7 -0.000017105 0.000014992 -0.000013541 7 1 0.000011211 0.000001648 0.000003810 8 1 0.000000293 0.000000345 0.000005879 9 1 0.000009858 0.000001934 0.000016416 10 1 0.000009554 -0.000004948 -0.000004435 11 1 -0.000004066 -0.000000736 -0.000011037 12 47 -0.000019335 0.000000734 0.000018262 13 47 -0.000012820 0.000007619 -0.000022070 14 47 -0.000005349 -0.000000364 0.000022970 15 47 -0.000023657 -0.000008513 -0.000027024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027322 RMS 0.000012150 Leave Link 716 at Sun Jun 8 23:50:01 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042163 RMS 0.000007766 Search for a local minimum. Step number 40 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Trust test= 1.23D+00 RLast= 5.82D-03 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00063 0.00081 0.00350 0.00976 0.01070 Eigenvalues --- 0.01953 0.01994 0.02017 0.02025 0.02033 Eigenvalues --- 0.02098 0.02134 0.02749 0.02842 0.05869 Eigenvalues --- 0.06944 0.07742 0.08479 0.10170 0.13727 Eigenvalues --- 0.15747 0.16000 0.16031 0.16117 0.18948 Eigenvalues --- 0.21969 0.22115 0.26638 0.35298 0.35338 Eigenvalues --- 0.35402 0.35422 0.35444 0.41328 0.41979 Eigenvalues --- 0.42681 0.45516 0.49209 0.530381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.47338038D-08. Quartic linear search produced a step of -0.48931. Iteration 1 RMS(Cart)= 0.00233242 RMS(Int)= 0.00000395 Iteration 2 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R2 2.57872 -0.00001 -0.00001 0.00001 0.00000 2.57872 R3 2.05012 0.00000 0.00000 0.00000 0.00000 2.05011 R4 2.66022 0.00000 0.00000 0.00000 0.00000 2.66022 R5 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R6 2.66032 0.00000 0.00000 -0.00001 -0.00001 2.66032 R7 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R8 2.65068 0.00000 -0.00001 0.00001 0.00001 2.65068 R9 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R10 2.57835 0.00002 0.00002 -0.00002 0.00000 2.57835 R11 2.05010 0.00000 0.00000 0.00000 0.00000 2.05009 R12 4.21775 -0.00001 -0.00006 0.00004 -0.00002 4.21773 R13 5.19859 0.00001 0.00002 -0.00024 -0.00022 5.19837 R14 5.31832 0.00000 0.00025 -0.00023 0.00003 5.31835 R15 5.16093 -0.00001 -0.00009 0.00012 0.00003 5.16096 R16 5.26777 -0.00001 -0.00011 0.00029 0.00017 5.26794 A1 2.13079 0.00000 -0.00001 0.00000 -0.00001 2.13078 A2 2.11129 0.00000 0.00001 0.00000 0.00001 2.11130 A3 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 A4 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A5 2.08896 0.00001 0.00002 0.00000 0.00002 2.08898 A6 2.11743 -0.00001 -0.00002 0.00000 -0.00002 2.11742 A7 2.07594 0.00001 0.00001 0.00000 0.00001 2.07595 A8 2.10362 -0.00001 -0.00001 0.00000 -0.00001 2.10361 A9 2.10362 0.00000 0.00000 0.00000 0.00000 2.10363 A10 2.07701 0.00000 0.00000 0.00000 0.00000 2.07701 A11 2.11704 0.00000 0.00000 0.00001 0.00001 2.11704 A12 2.08914 0.00000 0.00000 -0.00001 -0.00001 2.08913 A13 2.13051 -0.00001 -0.00001 0.00000 -0.00001 2.13050 A14 2.11151 0.00001 0.00002 0.00000 0.00002 2.11154 A15 2.04116 0.00000 -0.00001 0.00000 -0.00001 2.04115 A16 2.07532 0.00001 0.00001 0.00001 0.00002 2.07534 A17 2.10034 0.00000 0.00008 -0.00020 -0.00012 2.10022 A18 2.10738 -0.00001 -0.00009 0.00019 0.00010 2.10748 A19 2.53860 0.00000 -0.00030 0.00007 -0.00023 2.53837 A20 2.43243 0.00003 0.00056 0.00144 0.00200 2.43442 A21 2.69759 -0.00004 0.00014 -0.00080 -0.00066 2.69692 A22 3.27334 0.00000 0.00144 0.00183 0.00327 3.27661 A23 2.96601 0.00001 0.00041 0.00007 0.00048 2.96648 A24 2.25227 0.00000 0.00022 -0.00066 -0.00044 2.25182 D1 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00018 D2 -3.14041 0.00000 0.00000 0.00001 0.00001 -3.14040 D3 3.14020 0.00000 0.00000 -0.00001 -0.00001 3.14019 D4 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D5 -0.00027 0.00000 0.00001 -0.00001 0.00000 -0.00027 D6 3.12364 0.00000 0.00008 -0.00013 -0.00005 3.12358 D7 -3.14070 0.00000 0.00001 0.00001 0.00002 -3.14068 D8 -0.01679 0.00000 0.00008 -0.00011 -0.00003 -0.01683 D9 0.00067 0.00000 -0.00001 0.00001 0.00000 0.00067 D10 -3.14001 0.00000 -0.00001 0.00001 0.00000 -3.14001 D11 3.14088 0.00000 -0.00001 0.00000 -0.00001 3.14087 D12 0.00019 0.00000 -0.00001 0.00001 0.00000 0.00019 D13 -0.00071 0.00000 0.00001 -0.00002 -0.00001 -0.00072 D14 -3.14086 0.00000 0.00002 0.00000 0.00002 -3.14084 D15 3.13998 0.00000 0.00001 -0.00002 -0.00001 3.13996 D16 -0.00017 0.00000 0.00001 0.00000 0.00001 -0.00016 D17 0.00027 0.00000 0.00000 0.00002 0.00001 0.00028 D18 -3.13985 0.00000 0.00000 0.00000 0.00001 -3.13984 D19 3.14043 0.00000 -0.00001 0.00000 -0.00001 3.14042 D20 0.00031 0.00000 0.00000 -0.00001 -0.00001 0.00030 D21 0.00023 0.00000 -0.00001 0.00000 -0.00001 0.00022 D22 -3.12360 0.00000 -0.00008 0.00012 0.00004 -3.12356 D23 3.14040 0.00000 -0.00002 0.00001 -0.00001 3.14040 D24 0.01657 0.00000 -0.00009 0.00013 0.00005 0.01662 D25 1.62461 0.00000 0.00099 0.00033 0.00132 1.62593 D26 -1.53500 0.00000 0.00106 0.00020 0.00126 -1.53374 D27 0.04886 -0.00001 0.00178 0.00266 0.00444 0.05330 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.010041 0.001800 NO RMS Displacement 0.002334 0.001200 NO Predicted change in Energy=-1.513492D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 23:50:04 2008, MaxMem= 6291456 cpu: 2.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441776 0.519168 -0.132414 2 6 0 0.083603 0.757864 1.202460 3 6 0 0.853944 0.180138 2.229351 4 6 0 1.960475 -0.618638 1.883824 5 6 0 2.260653 -0.814874 0.527763 6 7 0 1.513928 -0.255519 -0.467790 7 1 0 0.598193 0.347280 3.271418 8 1 0 -0.130030 0.947277 -0.948939 9 1 0 -0.777410 1.379373 1.424915 10 1 0 2.579807 -1.082860 2.644085 11 1 0 3.104747 -1.425587 0.225333 12 47 0 2.010967 -0.624870 -2.612092 13 47 0 1.879111 -1.931801 -5.029068 14 47 0 3.527986 0.235365 -4.820983 15 47 0 5.447521 2.154796 -5.455252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402552 0.000000 3 C 2.421314 1.407728 0.000000 4 C 2.768803 2.425215 1.407780 0.000000 5 C 2.350280 2.769164 2.421628 1.402682 0.000000 6 N 1.364598 2.421262 2.810684 2.421022 1.364406 7 H 3.411757 2.171168 1.085932 2.171227 3.412039 8 H 1.084874 2.170261 3.414416 3.853161 3.316804 9 H 2.156766 1.084944 2.178669 3.420331 3.853496 10 H 3.853132 3.420173 2.178480 1.084929 2.156964 11 H 3.316846 3.853511 3.414755 2.170510 1.084863 12 Ag 3.149601 4.491936 5.042451 4.496203 3.155493 13 Ag 5.661307 7.020690 7.628624 7.036980 5.680799 14 Ag 5.620312 6.958350 7.540607 6.938360 5.596268 15 Ag 7.487681 8.663034 9.168061 8.585654 7.400779 6 7 8 9 10 6 N 0.000000 7 H 3.896615 0.000000 8 H 2.093040 4.324548 0.000000 9 H 3.391966 2.523306 2.498198 0.000000 10 H 3.391808 2.523022 4.937053 4.338188 0.000000 11 H 2.092889 4.324870 4.180093 4.937402 2.498677 12 Ag 2.231927 6.128351 3.133942 5.299949 5.306668 13 Ag 4.873247 8.702472 5.382674 7.724951 7.751707 14 Ag 4.821585 8.607157 5.374069 7.671794 7.639634 15 Ag 6.793934 10.145829 7.271453 9.310625 9.181801 11 12 13 14 15 11 H 0.000000 12 Ag 3.144595 0.000000 13 Ag 5.419148 2.750860 0.000000 14 Ag 5.329465 2.814347 2.731061 0.000000 15 Ag 7.111735 5.255474 5.442009 2.787674 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3718033 0.1471302 0.1093681 Leave Link 202 at Sun Jun 8 23:50:05 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.9805545190 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 23:50:06 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11239. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 163746 NUsed= 168097 NTot= 168113 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 23:50:13 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 23:50:14 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Leave Link 401 at Sun Jun 8 23:50:15 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168096 words used for storage of precomputed grid. IEnd= 270049 IEndB= 270049 NGot= 6291456 MDV= 6063808 LenX= 6063808 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229110779102 DIIS: error= 1.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229110779102 IErMin= 1 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 3.83D-06 BMatP= 3.83D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=4.83D-04 OVMax= 5.43D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.99D-05 CP: 1.00D+00 E= -831.229113670103 Delta-E= -0.000002891001 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229113670103 IErMin= 2 ErrMin= 1.79D-05 ErrMax= 1.79D-05 EMaxC= 1.00D-01 BMatC= 5.49D-08 BMatP= 3.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.891D-01 0.109D+01 Coeff: -0.891D-01 0.109D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=8.69D-05 DE=-2.89D-06 OVMax= 1.11D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.44D-06 CP: 1.00D+00 1.08D+00 E= -831.229113714455 Delta-E= -0.000000044352 Rises=F Damp=F DIIS: error= 4.28D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229113714455 IErMin= 3 ErrMin= 4.28D-06 ErrMax= 4.28D-06 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 5.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-01 0.360D+00 0.674D+00 Coeff: -0.339D-01 0.360D+00 0.674D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.59D-07 MaxDP=2.28D-05 DE=-4.44D-08 OVMax= 4.76D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.06D-07 CP: 1.00D+00 1.09D+00 7.96D-01 E= -831.229113717398 Delta-E= -0.000000002943 Rises=F Damp=F DIIS: error= 2.80D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229113717398 IErMin= 4 ErrMin= 2.80D-06 ErrMax= 2.80D-06 EMaxC= 1.00D-01 BMatC= 5.43D-09 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.861D-02 0.741D-01 0.419D+00 0.516D+00 Coeff: -0.861D-02 0.741D-01 0.419D+00 0.516D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.50D-07 MaxDP=8.92D-06 DE=-2.94D-09 OVMax= 1.60D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.91D-07 CP: 1.00D+00 1.09D+00 8.25D-01 7.76D-01 E= -831.229113718717 Delta-E= -0.000000001319 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229113718717 IErMin= 5 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 5.81D-10 BMatP= 5.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02 0.205D-02 0.175D+00 0.299D+00 0.525D+00 Coeff: -0.122D-02 0.205D-02 0.175D+00 0.299D+00 0.525D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=3.96D-06 DE=-1.32D-09 OVMax= 5.93D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 1.09D+00 8.45D-01 7.83D-01 8.26D-01 E= -831.229113719172 Delta-E= -0.000000000455 Rises=F Damp=F DIIS: error= 5.13D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229113719172 IErMin= 6 ErrMin= 5.13D-07 ErrMax= 5.13D-07 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 5.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.149D-01 0.220D-01 0.806D-01 0.336D+00 0.575D+00 Coeff: 0.104D-02-0.149D-01 0.220D-01 0.806D-01 0.336D+00 0.575D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.68D-08 MaxDP=1.97D-06 DE=-4.55D-10 OVMax= 2.78D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.91D-08 CP: 1.00D+00 1.09D+00 8.56D-01 7.88D-01 8.62D-01 CP: 9.31D-01 E= -831.229113719528 Delta-E= -0.000000000356 Rises=F Damp=F DIIS: error= 8.44D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.229113719528 IErMin= 7 ErrMin= 8.44D-08 ErrMax= 8.44D-08 EMaxC= 1.00D-01 BMatC= 5.90D-12 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.561D-03-0.623D-02-0.149D-01-0.604D-02 0.583D-01 0.225D+00 Coeff-Com: 0.743D+00 Coeff: 0.561D-03-0.623D-02-0.149D-01-0.604D-02 0.583D-01 0.225D+00 Coeff: 0.743D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=1.10D-06 DE=-3.56D-10 OVMax= 1.52D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.09D+00 8.55D-01 8.05D-01 8.99D-01 CP: 9.74D-01 9.05D-01 E= -831.229113719570 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 3.43D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.229113719570 IErMin= 8 ErrMin= 3.43D-08 ErrMax= 3.43D-08 EMaxC= 1.00D-01 BMatC= 7.18D-13 BMatP= 5.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-03-0.111D-02-0.763D-02-0.965D-02-0.627D-02 0.378D-01 Coeff-Com: 0.289D+00 0.698D+00 Coeff: 0.134D-03-0.111D-02-0.763D-02-0.965D-02-0.627D-02 0.378D-01 Coeff: 0.289D+00 0.698D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.32D-09 MaxDP=3.57D-07 DE=-4.16D-11 OVMax= 4.46D-07 SCF Done: E(UB+HF-LYP) = -831.229113720 A.U. after 8 cycles Convg = 0.8320D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627979180503D+02 PE=-3.537424260134D+03 EE= 1.381416673845D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Sun Jun 8 23:56:06 2008, MaxMem= 6291456 cpu: 345.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11239. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Jun 8 23:56:19 2008, MaxMem= 6291456 cpu: 12.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 23:56:19 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jun 8 23:57:38 2008, MaxMem= 6291456 cpu: 77.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.98594262D+00 2.25493754D-01-4.85930411D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004717 0.000000390 0.000004738 2 6 0.000003193 0.000005052 -0.000000414 3 6 0.000015142 -0.000004039 0.000001669 4 6 0.000002258 0.000003280 -0.000000290 5 6 0.000022656 -0.000015737 0.000007502 6 7 -0.000018871 0.000015096 -0.000014892 7 1 0.000012016 0.000001456 0.000003903 8 1 0.000000155 0.000001711 0.000006296 9 1 0.000009821 0.000002459 0.000014590 10 1 0.000009173 -0.000004092 -0.000003880 11 1 -0.000003191 -0.000001703 -0.000009647 12 47 -0.000016579 -0.000000453 0.000024431 13 47 -0.000012176 0.000007494 -0.000026673 14 47 -0.000000822 -0.000000465 0.000017786 15 47 -0.000027490 -0.000010449 -0.000025119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027490 RMS 0.000011842 Leave Link 716 at Sun Jun 8 23:57:38 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040776 RMS 0.000007568 Search for a local minimum. Step number 41 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Trust test= 2.55D+00 RLast= 6.22D-03 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00064 0.00085 0.00372 0.00877 0.01073 Eigenvalues --- 0.01931 0.01994 0.02016 0.02024 0.02033 Eigenvalues --- 0.02093 0.02134 0.02211 0.02748 0.06026 Eigenvalues --- 0.06849 0.07677 0.08291 0.09860 0.14190 Eigenvalues --- 0.15685 0.16000 0.16033 0.16146 0.18197 Eigenvalues --- 0.21864 0.22110 0.24739 0.35290 0.35302 Eigenvalues --- 0.35402 0.35422 0.35435 0.41321 0.41951 Eigenvalues --- 0.42651 0.45548 0.48173 0.521191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.46365838D-08. Quartic linear search produced a step of 0.03795. Iteration 1 RMS(Cart)= 0.00136726 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R2 2.57872 0.00000 0.00000 0.00000 0.00000 2.57872 R3 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R4 2.66022 0.00000 0.00000 0.00000 0.00000 2.66022 R5 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R6 2.66032 0.00000 0.00000 -0.00001 -0.00001 2.66031 R7 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R8 2.65068 0.00000 0.00000 0.00001 0.00001 2.65069 R9 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R10 2.57835 0.00001 0.00000 -0.00001 -0.00001 2.57835 R11 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R12 4.21773 -0.00001 0.00000 0.00000 0.00000 4.21773 R13 5.19837 0.00001 -0.00001 -0.00005 -0.00006 5.19831 R14 5.31835 0.00000 0.00000 -0.00038 -0.00038 5.31796 R15 5.16096 -0.00001 0.00000 0.00006 0.00006 5.16102 R16 5.26794 -0.00001 0.00001 0.00018 0.00019 5.26813 A1 2.13078 0.00000 0.00000 -0.00001 -0.00001 2.13077 A2 2.11130 0.00000 0.00000 0.00001 0.00001 2.11131 A3 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 A4 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A5 2.08898 0.00001 0.00000 0.00001 0.00001 2.08898 A6 2.11742 0.00000 0.00000 -0.00001 -0.00001 2.11741 A7 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 A8 2.10361 0.00000 0.00000 0.00000 0.00000 2.10360 A9 2.10363 0.00000 0.00000 0.00000 0.00000 2.10363 A10 2.07701 0.00000 0.00000 0.00000 0.00000 2.07701 A11 2.11704 0.00000 0.00000 0.00001 0.00001 2.11705 A12 2.08913 0.00000 0.00000 -0.00001 -0.00001 2.08912 A13 2.13050 -0.00001 0.00000 -0.00001 -0.00001 2.13049 A14 2.11154 0.00001 0.00000 0.00001 0.00001 2.11155 A15 2.04115 0.00000 0.00000 0.00000 0.00000 2.04115 A16 2.07534 0.00001 0.00000 0.00001 0.00001 2.07535 A17 2.10022 0.00001 0.00000 -0.00011 -0.00012 2.10010 A18 2.10748 -0.00001 0.00000 0.00010 0.00011 2.10759 A19 2.53837 0.00000 -0.00001 0.00024 0.00023 2.53860 A20 2.43442 0.00002 0.00008 0.00032 0.00040 2.43482 A21 2.69692 -0.00004 -0.00003 -0.00098 -0.00100 2.69592 A22 3.27661 -0.00001 0.00012 -0.00039 -0.00026 3.27635 A23 2.96648 0.00002 0.00002 -0.00074 -0.00072 2.96576 A24 2.25182 0.00000 -0.00002 0.00053 0.00052 2.25234 D1 -0.00018 0.00000 0.00000 0.00001 0.00002 -0.00016 D2 -3.14040 0.00000 0.00000 0.00001 0.00001 -3.14039 D3 3.14019 0.00000 0.00000 -0.00001 -0.00001 3.14018 D4 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D5 -0.00027 0.00000 0.00000 -0.00002 -0.00002 -0.00030 D6 3.12358 0.00000 0.00000 -0.00010 -0.00010 3.12349 D7 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D8 -0.01683 0.00000 0.00000 -0.00007 -0.00007 -0.01690 D9 0.00067 0.00000 0.00000 0.00001 0.00001 0.00068 D10 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D11 3.14087 0.00000 0.00000 0.00001 0.00001 3.14088 D12 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D13 -0.00072 0.00000 0.00000 -0.00002 -0.00002 -0.00074 D14 -3.14084 0.00000 0.00000 -0.00001 -0.00001 -3.14085 D15 3.13996 0.00000 0.00000 -0.00001 -0.00001 3.13995 D16 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D17 0.00028 0.00000 0.00000 0.00001 0.00001 0.00029 D18 -3.13984 0.00000 0.00000 -0.00001 -0.00001 -3.13985 D19 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D20 0.00030 0.00000 0.00000 -0.00002 -0.00002 0.00028 D21 0.00022 0.00000 0.00000 0.00001 0.00001 0.00023 D22 -3.12356 0.00000 0.00000 0.00009 0.00009 -3.12347 D23 3.14040 0.00000 0.00000 0.00003 0.00003 3.14043 D24 0.01662 0.00000 0.00000 0.00010 0.00011 0.01673 D25 1.62593 0.00000 0.00005 -0.00146 -0.00141 1.62451 D26 -1.53374 0.00000 0.00005 -0.00154 -0.00149 -1.53522 D27 0.05330 -0.00001 0.00017 -0.00097 -0.00080 0.05249 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004463 0.001800 NO RMS Displacement 0.001367 0.001200 NO Predicted change in Energy=-2.174987D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 23:57:40 2008, MaxMem= 6291456 cpu: 2.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.442632 0.519760 -0.132512 2 6 0 0.084067 0.758459 1.202256 3 6 0 0.853607 0.180046 2.229363 4 6 0 1.959758 -0.619390 1.884155 5 6 0 2.260361 -0.815601 0.528180 6 7 0 1.514404 -0.255589 -0.467575 7 1 0 0.597533 0.347174 3.271353 8 1 0 -0.128557 0.948378 -0.949201 9 1 0 -0.776626 1.380497 1.424474 10 1 0 2.578477 -1.084150 2.644587 11 1 0 3.104182 -1.426802 0.225980 12 47 0 2.011774 -0.624902 -2.611805 13 47 0 1.880606 -1.932954 -5.028178 14 47 0 3.527892 0.235545 -4.820975 15 47 0 5.445160 2.156641 -5.457490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402552 0.000000 3 C 2.421314 1.407729 0.000000 4 C 2.768805 2.425215 1.407777 0.000000 5 C 2.350286 2.769169 2.421630 1.402687 0.000000 6 N 1.364599 2.421259 2.810677 2.421018 1.364402 7 H 3.411755 2.171166 1.085932 2.171225 3.412043 8 H 1.084873 2.170264 3.414418 3.853162 3.316806 9 H 2.156771 1.084944 2.178667 3.420329 3.853502 10 H 3.853134 3.420176 2.178481 1.084929 2.156964 11 H 3.316847 3.853514 3.414761 2.170522 1.084862 12 Ag 3.149501 4.491860 5.042440 4.496265 3.155577 13 Ag 5.661371 7.020653 7.628329 7.036481 5.680300 14 Ag 5.619724 6.957922 7.540699 6.938929 5.596874 15 Ag 7.487327 8.663051 9.169351 8.588023 7.403068 6 7 8 9 10 6 N 0.000000 7 H 3.896608 0.000000 8 H 2.093041 4.324549 0.000000 9 H 3.391967 2.523298 2.498209 0.000000 10 H 3.391802 2.523026 4.937055 4.338188 0.000000 11 H 2.092882 4.324878 4.180088 4.937407 2.498686 12 Ag 2.231925 6.128340 3.133764 5.299844 5.306762 13 Ag 4.873064 8.702153 5.383016 7.725060 7.751052 14 Ag 4.821559 8.607277 5.372930 7.671076 7.640523 15 Ag 6.794774 10.147234 7.269862 9.309911 9.185001 11 12 13 14 15 11 H 0.000000 12 Ag 3.144746 0.000000 13 Ag 5.418441 2.750829 0.000000 14 Ag 5.330543 2.814145 2.731093 0.000000 15 Ag 7.114990 5.255763 5.441979 2.787773 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3719285 0.1470974 0.1093615 Leave Link 202 at Sun Jun 8 23:57:42 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.9765847837 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jun 8 23:57:42 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11239. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 163746 NUsed= 168097 NTot= 168113 NSgBfM= 160 160 160 160. Leave Link 302 at Sun Jun 8 23:57:50 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 23:57:50 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Leave Link 401 at Sun Jun 8 23:57:51 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168096 words used for storage of precomputed grid. IEnd= 270049 IEndB= 270049 NGot= 6291456 MDV= 6063808 LenX= 6063808 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229112522484 DIIS: error= 8.13D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229112522484 IErMin= 1 ErrMin= 8.13D-05 ErrMax= 8.13D-05 EMaxC= 1.00D-01 BMatC= 1.71D-06 BMatP= 1.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=2.04D-04 OVMax= 3.66D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 E= -831.229113737602 Delta-E= -0.000001215118 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229113737602 IErMin= 2 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 1.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.909D-01 0.109D+01 Coeff: -0.909D-01 0.109D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=2.64D-05 DE=-1.22D-06 OVMax= 5.04D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.42D-06 CP: 1.00D+00 1.09D+00 E= -831.229113754154 Delta-E= -0.000000016552 Rises=F Damp=F DIIS: error= 5.06D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229113754154 IErMin= 3 ErrMin= 5.06D-06 ErrMax= 5.06D-06 EMaxC= 1.00D-01 BMatC= 6.11D-09 BMatP= 2.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-01 0.431D+00 0.609D+00 Coeff: -0.400D-01 0.431D+00 0.609D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.50D-07 MaxDP=1.53D-05 DE=-1.66D-08 OVMax= 3.18D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.73D-07 CP: 1.00D+00 1.10D+00 8.09D-01 E= -831.229113755347 Delta-E= -0.000000001193 Rises=F Damp=F DIIS: error= 3.99D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229113755347 IErMin= 4 ErrMin= 3.99D-06 ErrMax= 3.99D-06 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 6.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.770D-02 0.666D-01 0.403D+00 0.538D+00 Coeff: -0.770D-02 0.666D-01 0.403D+00 0.538D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.45D-07 MaxDP=7.05D-06 DE=-1.19D-09 OVMax= 1.53D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 1.10D+00 8.29D-01 6.38D-01 E= -831.229113756233 Delta-E= -0.000000000886 Rises=F Damp=F DIIS: error= 4.61D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229113756233 IErMin= 5 ErrMin= 4.61D-07 ErrMax= 4.61D-07 EMaxC= 1.00D-01 BMatC= 7.31D-11 BMatP= 2.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-03-0.118D-02 0.124D+00 0.219D+00 0.659D+00 Coeff: -0.633D-03-0.118D-02 0.124D+00 0.219D+00 0.659D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.71D-08 MaxDP=1.42D-06 DE=-8.86D-10 OVMax= 3.34D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 5.10D-08 CP: 1.00D+00 1.10D+00 8.47D-01 6.61D-01 8.00D-01 E= -831.229113756120 Delta-E= 0.000000000113 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -831.229113756233 IErMin= 6 ErrMin= 2.52D-07 ErrMax= 2.52D-07 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 7.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.741D-03-0.107D-01 0.135D-01 0.501D-01 0.387D+00 0.559D+00 Coeff: 0.741D-03-0.107D-01 0.135D-01 0.501D-01 0.387D+00 0.559D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=5.48D-07 DE= 1.13D-10 OVMax= 9.02D-07 Cycle 7 Pass 1 IDiag 1: RMSU= 1.85D-08 CP: 1.00D+00 1.10D+00 8.51D-01 6.66D-01 8.26D-01 CP: 8.51D-01 E= -831.229113756083 Delta-E= 0.000000000037 Rises=F Damp=F DIIS: error= 8.33D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -831.229113756233 IErMin= 7 ErrMin= 8.33D-08 ErrMax= 8.33D-08 EMaxC= 1.00D-01 BMatC= 2.72D-12 BMatP= 2.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D-03-0.617D-02-0.376D-02 0.829D-02 0.161D+00 0.327D+00 Coeff-Com: 0.513D+00 Coeff: 0.489D-03-0.617D-02-0.376D-02 0.829D-02 0.161D+00 0.327D+00 Coeff: 0.513D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.93D-09 MaxDP=2.96D-07 DE= 3.66D-11 OVMax= 4.77D-07 SCF Done: E(UB+HF-LYP) = -831.229113756 A.U. after 7 cycles Convg = 0.9930D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627979216029D+02 PE=-3.537416418827D+03 EE= 1.381412798684D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Mon Jun 9 00:02:59 2008, MaxMem= 6291456 cpu: 306.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11239. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 9 00:03:12 2008, MaxMem= 6291456 cpu: 12.3 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 9 00:03:12 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 9 00:04:31 2008, MaxMem= 6291456 cpu: 78.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.98542345D+00 2.25845374D-01-4.86006278D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003979 -0.000002539 0.000010400 2 6 0.000003412 0.000006238 -0.000000716 3 6 0.000013973 -0.000002801 0.000002208 4 6 0.000004824 -0.000000118 -0.000003737 5 6 0.000021740 -0.000012966 0.000008893 6 7 -0.000021595 0.000019293 -0.000019699 7 1 0.000012321 0.000001316 0.000003874 8 1 -0.000000297 0.000002434 0.000006366 9 1 0.000010036 0.000002267 0.000014048 10 1 0.000009063 -0.000003436 -0.000003455 11 1 -0.000002948 -0.000002778 -0.000009013 12 47 -0.000019061 -0.000006014 0.000035570 13 47 -0.000010451 0.000009685 -0.000029286 14 47 0.000006264 0.000003753 0.000007657 15 47 -0.000031259 -0.000014334 -0.000023110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035570 RMS 0.000013038 Leave Link 716 at Mon Jun 9 00:04:31 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039360 RMS 0.000008335 Search for a local minimum. Step number 42 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Trust test= 1.68D+00 RLast= 2.68D-03 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00071 0.00084 0.00369 0.00544 0.01053 Eigenvalues --- 0.01700 0.01971 0.01995 0.02019 0.02025 Eigenvalues --- 0.02034 0.02100 0.02136 0.02748 0.05960 Eigenvalues --- 0.06914 0.07670 0.08406 0.09739 0.14355 Eigenvalues --- 0.15556 0.16000 0.16035 0.16179 0.16955 Eigenvalues --- 0.21818 0.22101 0.24495 0.35282 0.35300 Eigenvalues --- 0.35404 0.35422 0.35438 0.41329 0.41963 Eigenvalues --- 0.42670 0.45633 0.47914 0.519991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.33018987D-08. Quartic linear search produced a step of 1.25745. Iteration 1 RMS(Cart)= 0.00182572 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R2 2.57872 0.00000 0.00000 -0.00001 -0.00001 2.57871 R3 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R4 2.66022 0.00000 0.00000 0.00000 0.00000 2.66023 R5 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R6 2.66031 0.00000 -0.00001 0.00000 -0.00001 2.66030 R7 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R8 2.65069 0.00000 0.00001 0.00000 0.00001 2.65071 R9 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R10 2.57835 0.00001 -0.00001 0.00001 0.00000 2.57835 R11 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R12 4.21773 -0.00001 0.00000 -0.00001 -0.00002 4.21771 R13 5.19831 0.00002 -0.00007 -0.00019 -0.00026 5.19806 R14 5.31796 0.00001 -0.00048 0.00000 -0.00049 5.31748 R15 5.16102 -0.00001 0.00007 0.00000 0.00007 5.16109 R16 5.26813 -0.00002 0.00024 0.00011 0.00034 5.26847 A1 2.13077 0.00000 -0.00001 -0.00001 -0.00001 2.13076 A2 2.11131 0.00000 0.00001 0.00001 0.00001 2.11132 A3 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 A4 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A5 2.08898 0.00001 0.00001 0.00001 0.00002 2.08901 A6 2.11741 0.00000 -0.00001 -0.00001 -0.00002 2.11739 A7 2.07595 0.00000 0.00000 0.00001 0.00001 2.07596 A8 2.10360 0.00000 -0.00001 -0.00001 -0.00001 2.10359 A9 2.10363 0.00000 0.00000 0.00000 0.00000 2.10363 A10 2.07701 0.00000 0.00000 0.00000 0.00000 2.07701 A11 2.11705 0.00000 0.00001 0.00000 0.00001 2.11706 A12 2.08912 0.00000 -0.00001 0.00000 -0.00001 2.08911 A13 2.13049 0.00000 -0.00001 -0.00001 -0.00002 2.13047 A14 2.11155 0.00001 0.00002 0.00002 0.00004 2.11159 A15 2.04115 0.00000 -0.00001 -0.00001 -0.00002 2.04113 A16 2.07535 0.00000 0.00001 0.00001 0.00003 2.07538 A17 2.10010 0.00002 -0.00015 0.00000 -0.00015 2.09995 A18 2.10759 -0.00002 0.00013 -0.00002 0.00012 2.10771 A19 2.53860 0.00000 0.00029 0.00012 0.00041 2.53901 A20 2.43482 0.00002 0.00050 0.00199 0.00249 2.43731 A21 2.69592 -0.00004 -0.00126 -0.00144 -0.00269 2.69323 A22 3.27635 -0.00001 -0.00033 0.00129 0.00096 3.27730 A23 2.96576 0.00002 -0.00091 0.00065 -0.00025 2.96551 A24 2.25234 0.00000 0.00065 -0.00160 -0.00095 2.25139 D1 -0.00016 0.00000 0.00002 0.00000 0.00002 -0.00015 D2 -3.14039 0.00000 0.00002 -0.00001 0.00001 -3.14038 D3 3.14018 0.00000 -0.00001 0.00002 0.00001 3.14018 D4 -0.00005 0.00000 -0.00002 0.00001 0.00000 -0.00005 D5 -0.00030 0.00000 -0.00003 -0.00001 -0.00004 -0.00034 D6 3.12349 0.00000 -0.00012 -0.00021 -0.00033 3.12316 D7 -3.14068 0.00000 0.00000 -0.00003 -0.00003 -3.14071 D8 -0.01690 0.00000 -0.00009 -0.00023 -0.00032 -0.01722 D9 0.00068 0.00000 0.00001 0.00001 0.00002 0.00070 D10 -3.14001 0.00000 0.00000 0.00001 0.00002 -3.13999 D11 3.14088 0.00000 0.00001 0.00002 0.00003 3.14091 D12 0.00019 0.00000 0.00001 0.00002 0.00002 0.00022 D13 -0.00074 0.00000 -0.00002 -0.00001 -0.00004 -0.00078 D14 -3.14085 0.00000 -0.00001 0.00000 -0.00001 -3.14085 D15 3.13995 0.00000 -0.00002 -0.00001 -0.00003 3.13992 D16 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D17 0.00029 0.00000 0.00001 0.00000 0.00001 0.00030 D18 -3.13985 0.00000 -0.00001 -0.00001 -0.00002 -3.13987 D19 3.14042 0.00000 0.00000 -0.00001 -0.00001 3.14041 D20 0.00028 0.00000 -0.00003 -0.00002 -0.00005 0.00023 D21 0.00023 0.00000 0.00002 0.00001 0.00003 0.00026 D22 -3.12347 0.00000 0.00011 0.00021 0.00032 -3.12315 D23 3.14043 0.00000 0.00004 0.00002 0.00006 3.14049 D24 0.01673 0.00000 0.00013 0.00022 0.00035 0.01708 D25 1.62451 0.00000 -0.00178 0.00259 0.00082 1.62533 D26 -1.53522 0.00000 -0.00187 0.00239 0.00052 -1.53470 D27 0.05249 -0.00001 -0.00101 0.00148 0.00047 0.05296 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.010903 0.001800 NO RMS Displacement 0.001826 0.001200 NO Predicted change in Energy=-5.561804D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 9 00:04:33 2008, MaxMem= 6291456 cpu: 2.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.442497 0.519799 -0.132107 2 6 0 0.083405 0.757765 1.202651 3 6 0 0.852885 0.179257 2.229751 4 6 0 1.959519 -0.619510 1.884563 5 6 0 2.260637 -0.815028 0.528595 6 7 0 1.514714 -0.254941 -0.467145 7 1 0 0.596390 0.345818 3.271728 8 1 0 -0.128614 0.948505 -0.948802 9 1 0 -0.777631 1.379323 1.424887 10 1 0 2.578216 -1.084311 2.644988 11 1 0 3.104844 -1.425679 0.226372 12 47 0 2.012320 -0.623457 -2.611449 13 47 0 1.880378 -1.931341 -5.027716 14 47 0 3.528430 0.236614 -4.820443 15 47 0 5.447276 2.154298 -5.463260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402553 0.000000 3 C 2.421314 1.407731 0.000000 4 C 2.768815 2.425221 1.407772 0.000000 5 C 2.350303 2.769182 2.421631 1.402693 0.000000 6 N 1.364596 2.421247 2.810657 2.421011 1.364404 7 H 3.411751 2.171159 1.085932 2.171222 3.412046 8 H 1.084872 2.170272 3.414422 3.853171 3.316816 9 H 2.156786 1.084945 2.178657 3.420325 3.853516 10 H 3.853144 3.420185 2.178484 1.084930 2.156963 11 H 3.316849 3.853524 3.414772 2.170547 1.084859 12 Ag 3.149367 4.491753 5.042406 4.496324 3.155668 13 Ag 5.660616 7.019820 7.627659 7.036104 5.680083 14 Ag 5.619935 6.958265 7.541025 6.939130 5.596915 15 Ag 7.492703 8.669243 9.175600 8.593541 7.407691 6 7 8 9 10 6 N 0.000000 7 H 3.896588 0.000000 8 H 2.093036 4.324550 0.000000 9 H 3.391968 2.523269 2.498245 0.000000 10 H 3.391794 2.523036 4.937063 4.338185 0.000000 11 H 2.092871 4.324898 4.180076 4.937417 2.498714 12 Ag 2.231917 6.128305 3.133538 5.299714 5.306859 13 Ag 4.872662 8.701427 5.382110 7.724092 7.750795 14 Ag 4.821605 8.607671 5.373115 7.671512 7.640707 15 Ag 6.799312 10.153901 7.274944 9.316470 9.190417 11 12 13 14 15 11 H 0.000000 12 Ag 3.144900 0.000000 13 Ag 5.418528 2.750693 0.000000 14 Ag 5.330383 2.813888 2.731129 0.000000 15 Ag 7.118647 5.258105 5.441039 2.787955 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3725657 0.1469259 0.1093214 Leave Link 202 at Mon Jun 9 00:04:35 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.9398235386 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 9 00:04:35 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 163746 NUsed= 168097 NTot= 168113 NSgBfM= 160 160 160 160. Leave Link 302 at Mon Jun 9 00:04:44 2008, MaxMem= 6291456 cpu: 8.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 9 00:04:44 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Leave Link 401 at Mon Jun 9 00:04:45 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168096 words used for storage of precomputed grid. IEnd= 270049 IEndB= 270049 NGot= 6291456 MDV= 6063808 LenX= 6063808 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229112690612 DIIS: error= 8.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229112690612 IErMin= 1 ErrMin= 8.42D-05 ErrMax= 8.42D-05 EMaxC= 1.00D-01 BMatC= 1.42D-06 BMatP= 1.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=2.15D-04 OVMax= 4.03D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.27D-05 CP: 1.00D+00 E= -831.229113830131 Delta-E= -0.000001139520 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229113830131 IErMin= 2 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 2.39D-08 BMatP= 1.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.804D-01 0.108D+01 Coeff: -0.804D-01 0.108D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=4.11D-05 DE=-1.14D-06 OVMax= 8.55D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 1.00D+00 1.09D+00 E= -831.229113847508 Delta-E= -0.000000017377 Rises=F Damp=F DIIS: error= 3.42D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229113847508 IErMin= 3 ErrMin= 3.42D-06 ErrMax= 3.42D-06 EMaxC= 1.00D-01 BMatC= 9.53D-09 BMatP= 2.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.402D-01 0.453D+00 0.588D+00 Coeff: -0.402D-01 0.453D+00 0.588D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.83D-07 MaxDP=2.96D-05 DE=-1.74D-08 OVMax= 4.96D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.96D-07 CP: 1.00D+00 1.10D+00 7.10D-01 E= -831.229113850667 Delta-E= -0.000000003159 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229113850667 IErMin= 4 ErrMin= 2.39D-06 ErrMax= 2.39D-06 EMaxC= 1.00D-01 BMatC= 4.11D-09 BMatP= 9.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-01 0.109D+00 0.389D+00 0.514D+00 Coeff: -0.120D-01 0.109D+00 0.389D+00 0.514D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=7.26D-06 DE=-3.16D-09 OVMax= 1.33D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.40D-07 CP: 1.00D+00 1.10D+00 7.39D-01 7.81D-01 E= -831.229113851512 Delta-E= -0.000000000844 Rises=F Damp=F DIIS: error= 8.55D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229113851512 IErMin= 5 ErrMin= 8.55D-07 ErrMax= 8.55D-07 EMaxC= 1.00D-01 BMatC= 3.16D-10 BMatP= 4.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-02 0.946D-02 0.163D+00 0.276D+00 0.554D+00 Coeff: -0.223D-02 0.946D-02 0.163D+00 0.276D+00 0.554D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=3.21D-06 DE=-8.44D-10 OVMax= 7.38D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 9.15D-08 CP: 1.00D+00 1.10D+00 7.67D-01 7.69D-01 8.88D-01 E= -831.229113851912 Delta-E= -0.000000000400 Rises=F Damp=F DIIS: error= 4.39D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229113851912 IErMin= 6 ErrMin= 4.39D-07 ErrMax= 4.39D-07 EMaxC= 1.00D-01 BMatC= 8.77D-11 BMatP= 3.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.172D-01 0.276D-01 0.750D-01 0.365D+00 0.548D+00 Coeff: 0.104D-02-0.172D-01 0.276D-01 0.750D-01 0.365D+00 0.548D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.92D-08 MaxDP=1.35D-06 DE=-4.00D-10 OVMax= 2.66D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.13D-08 CP: 1.00D+00 1.10D+00 7.79D-01 7.79D-01 9.30D-01 CP: 9.05D-01 E= -831.229113852141 Delta-E= -0.000000000229 Rises=F Damp=F DIIS: error= 8.00D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.229113852141 IErMin= 7 ErrMin= 8.00D-08 ErrMax= 8.00D-08 EMaxC= 1.00D-01 BMatC= 3.96D-12 BMatP= 8.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.696D-03-0.807D-02-0.127D-01-0.339D-02 0.596D-01 0.195D+00 Coeff-Com: 0.769D+00 Coeff: 0.696D-03-0.807D-02-0.127D-01-0.339D-02 0.596D-01 0.195D+00 Coeff: 0.769D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=9.27D-07 DE=-2.29D-10 OVMax= 1.50D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 1.10D+00 7.78D-01 7.99D-01 9.69D-01 CP: 9.65D-01 9.80D-01 E= -831.229113851803 Delta-E= 0.000000000337 Rises=F Damp=F DIIS: error= 8.92D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -831.229113852141 IErMin= 7 ErrMin= 8.00D-08 ErrMax= 8.92D-08 EMaxC= 1.00D-01 BMatC= 1.89D-12 BMatP= 3.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-03-0.320D-02-0.115D-01-0.113D-01-0.244D-02 0.619D-01 Coeff-Com: 0.478D+00 0.488D+00 Coeff: 0.331D-03-0.320D-02-0.115D-01-0.113D-01-0.244D-02 0.619D-01 Coeff: 0.478D+00 0.488D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.02D-09 MaxDP=1.89D-07 DE= 3.37D-10 OVMax= 4.16D-07 SCF Done: E(UB+HF-LYP) = -831.229113852 A.U. after 8 cycles Convg = 0.8021D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627979294706D+02 PE=-3.537343426659D+03 EE= 1.381376559798D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Mon Jun 9 00:10:32 2008, MaxMem= 6291456 cpu: 345.2 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 9 00:10:43 2008, MaxMem= 6291456 cpu: 11.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 9 00:10:43 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 9 00:12:02 2008, MaxMem= 6291456 cpu: 77.8 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.98629709D+00 2.25344889D-01-4.86265332D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003062 -0.000003719 0.000020078 2 6 0.000004354 0.000007498 -0.000000121 3 6 0.000011191 0.000000177 0.000003751 4 6 0.000010318 -0.000006878 -0.000009858 5 6 0.000014989 -0.000004200 0.000008307 6 7 -0.000020401 0.000019838 -0.000024491 7 1 0.000013337 0.000001271 0.000003911 8 1 -0.000001808 0.000003181 0.000006505 9 1 0.000010006 0.000002150 0.000011946 10 1 0.000008657 -0.000001943 -0.000002553 11 1 -0.000002521 -0.000005629 -0.000006821 12 47 -0.000024397 -0.000012555 0.000054968 13 47 -0.000007483 0.000010305 -0.000036535 14 47 0.000018867 0.000010897 -0.000010497 15 47 -0.000038170 -0.000020394 -0.000018589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054968 RMS 0.000015885 Leave Link 716 at Mon Jun 9 00:12:02 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034994 RMS 0.000010071 Search for a local minimum. Step number 43 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Trust test= 1.72D+00 RLast= 4.19D-03 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00069 0.00084 0.00324 0.00394 0.01048 Eigenvalues --- 0.01807 0.01981 0.01995 0.02018 0.02027 Eigenvalues --- 0.02035 0.02100 0.02137 0.02748 0.05927 Eigenvalues --- 0.07017 0.07668 0.08585 0.09878 0.13259 Eigenvalues --- 0.14890 0.15975 0.16000 0.16045 0.16221 Eigenvalues --- 0.21802 0.22076 0.24893 0.35282 0.35301 Eigenvalues --- 0.35403 0.35422 0.35444 0.41344 0.41956 Eigenvalues --- 0.42688 0.45653 0.47989 0.518321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.18735862D-07. Quartic linear search produced a step of 0.21755. Iteration 1 RMS(Cart)= 0.00368484 RMS(Int)= 0.00000589 Iteration 2 RMS(Cart)= 0.00000627 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R2 2.57871 0.00000 0.00000 -0.00001 -0.00001 2.57870 R3 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R4 2.66023 0.00000 0.00000 0.00000 0.00000 2.66022 R5 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R6 2.66030 0.00000 0.00000 0.00000 0.00000 2.66030 R7 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R8 2.65071 -0.00001 0.00000 0.00000 0.00000 2.65071 R9 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R10 2.57835 0.00001 0.00000 0.00001 0.00001 2.57836 R11 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R12 4.21771 -0.00001 0.00000 -0.00002 -0.00002 4.21769 R13 5.19806 0.00003 -0.00006 0.00008 0.00003 5.19808 R14 5.31748 0.00003 -0.00011 -0.00017 -0.00028 5.31720 R15 5.16109 -0.00002 0.00002 -0.00009 -0.00007 5.16102 R16 5.26847 -0.00003 0.00007 -0.00006 0.00002 5.26849 A1 2.13076 0.00000 0.00000 0.00000 -0.00001 2.13075 A2 2.11132 0.00000 0.00000 0.00000 0.00001 2.11133 A3 2.04111 0.00000 0.00000 0.00000 0.00000 2.04111 A4 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A5 2.08901 0.00000 0.00000 -0.00001 0.00000 2.08900 A6 2.11739 0.00000 0.00000 0.00001 0.00000 2.11739 A7 2.07596 0.00000 0.00000 0.00000 0.00000 2.07597 A8 2.10359 0.00000 0.00000 0.00000 0.00000 2.10359 A9 2.10363 0.00000 0.00000 0.00000 0.00000 2.10363 A10 2.07701 0.00000 0.00000 0.00000 0.00000 2.07701 A11 2.11706 0.00000 0.00000 0.00000 0.00000 2.11706 A12 2.08911 0.00000 0.00000 0.00000 0.00000 2.08911 A13 2.13047 0.00000 0.00000 0.00000 -0.00001 2.13046 A14 2.11159 0.00000 0.00001 -0.00001 0.00000 2.11159 A15 2.04113 0.00000 0.00000 0.00001 0.00000 2.04113 A16 2.07538 0.00000 0.00001 0.00000 0.00001 2.07539 A17 2.09995 0.00003 -0.00003 0.00020 0.00017 2.10013 A18 2.10771 -0.00002 0.00003 -0.00021 -0.00019 2.10752 A19 2.53901 -0.00001 0.00009 0.00037 0.00046 2.53947 A20 2.43731 0.00001 0.00054 -0.00026 0.00028 2.43760 A21 2.69323 -0.00003 -0.00059 -0.00178 -0.00237 2.69086 A22 3.27730 -0.00001 0.00021 -0.00246 -0.00225 3.27506 A23 2.96551 0.00003 -0.00006 -0.00167 -0.00172 2.96379 A24 2.25139 0.00001 -0.00021 0.00234 0.00213 2.25352 D1 -0.00015 0.00000 0.00000 0.00000 0.00001 -0.00014 D2 -3.14038 0.00000 0.00000 0.00000 0.00001 -3.14037 D3 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D4 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D5 -0.00034 0.00000 -0.00001 -0.00002 -0.00003 -0.00037 D6 3.12316 0.00000 -0.00007 -0.00025 -0.00032 3.12283 D7 -3.14071 0.00000 -0.00001 -0.00002 -0.00003 -3.14074 D8 -0.01722 0.00000 -0.00007 -0.00025 -0.00032 -0.01754 D9 0.00070 0.00000 0.00001 0.00001 0.00002 0.00072 D10 -3.13999 0.00000 0.00000 0.00001 0.00001 -3.13998 D11 3.14091 0.00000 0.00001 0.00001 0.00002 3.14093 D12 0.00022 0.00000 0.00001 0.00001 0.00001 0.00023 D13 -0.00078 0.00000 -0.00001 -0.00001 -0.00002 -0.00080 D14 -3.14085 0.00000 0.00000 -0.00003 -0.00003 -3.14088 D15 3.13992 0.00000 -0.00001 -0.00001 -0.00002 3.13990 D16 -0.00016 0.00000 0.00000 -0.00002 -0.00002 -0.00018 D17 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D18 -3.13987 0.00000 0.00000 -0.00003 -0.00004 -3.13991 D19 3.14041 0.00000 0.00000 0.00001 0.00001 3.14041 D20 0.00023 0.00000 -0.00001 -0.00002 -0.00003 0.00020 D21 0.00026 0.00000 0.00001 0.00002 0.00003 0.00028 D22 -3.12315 0.00000 0.00007 0.00025 0.00032 -3.12284 D23 3.14049 0.00000 0.00001 0.00005 0.00006 3.14055 D24 0.01708 0.00000 0.00008 0.00027 0.00035 0.01743 D25 1.62533 0.00000 0.00018 -0.00313 -0.00296 1.62237 D26 -1.53470 0.00000 0.00011 -0.00337 -0.00325 -1.53796 D27 0.05296 -0.00001 0.00010 -0.00502 -0.00492 0.04805 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.013658 0.001800 NO RMS Displacement 0.003686 0.001200 NO Predicted change in Energy=-5.584103D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 9 00:12:04 2008, MaxMem= 6291456 cpu: 2.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444457 0.521649 -0.132276 2 6 0 0.084703 0.759576 1.202313 3 6 0 0.852265 0.179109 2.229743 4 6 0 1.957722 -0.621501 1.885051 5 6 0 2.259596 -0.816869 0.529229 6 7 0 1.515510 -0.254900 -0.466830 7 1 0 0.595209 0.345587 3.271595 8 1 0 -0.125181 0.951838 -0.949218 9 1 0 -0.775367 1.382608 1.424163 10 1 0 2.574947 -1.087821 2.645742 11 1 0 3.102954 -1.428877 0.227382 12 47 0 2.014147 -0.623931 -2.610792 13 47 0 1.884842 -1.935078 -5.025449 14 47 0 3.529416 0.235677 -4.820356 15 47 0 5.440049 2.160045 -5.467684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402555 0.000000 3 C 2.421316 1.407730 0.000000 4 C 2.768821 2.425222 1.407772 0.000000 5 C 2.350308 2.769184 2.421632 1.402694 0.000000 6 N 1.364591 2.421241 2.810651 2.421010 1.364407 7 H 3.411753 2.171159 1.085932 2.171222 3.412046 8 H 1.084871 2.170277 3.414426 3.853176 3.316820 9 H 2.156785 1.084946 2.178659 3.420328 3.853519 10 H 3.853150 3.420187 2.178486 1.084930 2.156963 11 H 3.316853 3.853525 3.414773 2.170549 1.084859 12 Ag 3.149496 4.491839 5.042383 4.496198 3.155504 13 Ag 5.661568 7.020447 7.627175 7.034615 5.678492 14 Ag 5.619328 6.957949 7.541501 6.940278 5.598067 15 Ag 7.490452 8.667751 9.177269 8.598042 7.412170 6 7 8 9 10 6 N 0.000000 7 H 3.896583 0.000000 8 H 2.093032 4.324554 0.000000 9 H 3.391961 2.523271 2.498248 0.000000 10 H 3.391794 2.523037 4.937068 4.338189 0.000000 11 H 2.092877 4.324898 4.180078 4.937419 2.498715 12 Ag 2.231905 6.128281 3.133783 5.299853 5.306679 13 Ag 4.872413 8.700892 5.384249 7.725364 7.748629 14 Ag 4.821791 8.608212 5.371655 7.670764 7.642334 15 Ag 6.800185 10.155774 7.269669 9.313075 9.197017 11 12 13 14 15 11 H 0.000000 12 Ag 3.144626 0.000000 13 Ag 5.415927 2.750707 0.000000 14 Ag 5.332191 2.813741 2.731092 0.000000 15 Ag 7.125739 5.258247 5.441057 2.787965 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3727290 0.1468841 0.1093135 Leave Link 202 at Mon Jun 9 00:12:06 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.9350511179 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 9 00:12:07 2008, MaxMem= 6291456 cpu: 1.5 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 960 NPtTot= 163746 NUsed= 168097 NTot= 168113 NSgBfM= 160 160 160 160. Leave Link 302 at Mon Jun 9 00:12:15 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 9 00:12:15 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Leave Link 401 at Mon Jun 9 00:12:16 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168096 words used for storage of precomputed grid. IEnd= 270049 IEndB= 270049 NGot= 6291456 MDV= 6063808 LenX= 6063808 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229105194379 DIIS: error= 2.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229105194379 IErMin= 1 ErrMin= 2.23D-04 ErrMax= 2.23D-04 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 1.16D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.98D-05 MaxDP=5.52D-04 OVMax= 9.94D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.98D-05 CP: 1.00D+00 E= -831.229113800194 Delta-E= -0.000008605816 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229113800194 IErMin= 2 ErrMin= 3.27D-05 ErrMax= 3.27D-05 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 1.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.937D-01 0.109D+01 Coeff: -0.937D-01 0.109D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.73D-06 MaxDP=1.01D-04 DE=-8.61D-06 OVMax= 1.38D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.89D-06 CP: 1.00D+00 1.09D+00 E= -831.229113930936 Delta-E= -0.000000130742 Rises=F Damp=F DIIS: error= 6.09D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229113930936 IErMin= 3 ErrMin= 6.09D-06 ErrMax= 6.09D-06 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-01 0.246D+00 0.779D+00 Coeff: -0.247D-01 0.246D+00 0.779D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=3.09D-05 DE=-1.31D-07 OVMax= 5.06D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 9.92D-07 CP: 1.00D+00 1.10D+00 8.28D-01 E= -831.229113935037 Delta-E= -0.000000004100 Rises=F Damp=F DIIS: error= 5.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229113935037 IErMin= 4 ErrMin= 5.45D-06 ErrMax= 5.45D-06 EMaxC= 1.00D-01 BMatC= 6.17D-09 BMatP= 1.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-02 0.444D-01 0.416D+00 0.545D+00 Coeff: -0.569D-02 0.444D-01 0.416D+00 0.545D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.56D-07 MaxDP=1.04D-05 DE=-4.10D-09 OVMax= 1.46D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.83D-07 CP: 1.00D+00 1.10D+00 8.56D-01 8.12D-01 E= -831.229113936873 Delta-E= -0.000000001836 Rises=F Damp=F DIIS: error= 9.39D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229113936873 IErMin= 5 ErrMin= 9.39D-07 ErrMax= 9.39D-07 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 6.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.492D-03-0.109D-01 0.775D-01 0.211D+00 0.722D+00 Coeff: 0.492D-03-0.109D-01 0.775D-01 0.211D+00 0.722D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=3.35D-06 DE=-1.84D-09 OVMax= 7.14D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.15D-07 CP: 1.00D+00 1.10D+00 8.75D-01 7.89D-01 9.08D-01 E= -831.229113937216 Delta-E= -0.000000000343 Rises=F Damp=F DIIS: error= 4.28D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229113937216 IErMin= 6 ErrMin= 4.28D-07 ErrMax= 4.28D-07 EMaxC= 1.00D-01 BMatC= 7.95D-11 BMatP= 2.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.754D-03-0.101D-01 0.720D-02 0.725D-01 0.408D+00 0.522D+00 Coeff: 0.754D-03-0.101D-01 0.720D-02 0.725D-01 0.408D+00 0.522D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.84D-08 MaxDP=1.59D-06 DE=-3.43D-10 OVMax= 2.44D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.91D-08 CP: 1.00D+00 1.10D+00 8.75D-01 8.06D-01 9.45D-01 CP: 8.22D-01 E= -831.229113936908 Delta-E= 0.000000000307 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -831.229113937216 IErMin= 7 ErrMin= 2.44D-07 ErrMax= 2.44D-07 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 7.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-03-0.490D-02-0.999D-02 0.949D-02 0.142D+00 0.368D+00 Coeff-Com: 0.494D+00 Coeff: 0.425D-03-0.490D-02-0.999D-02 0.949D-02 0.142D+00 0.368D+00 Coeff: 0.494D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=7.29D-07 DE= 3.07D-10 OVMax= 1.00D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.78D-08 CP: 1.00D+00 1.10D+00 8.75D-01 8.18D-01 9.55D-01 CP: 8.23D-01 7.52D-01 E= -831.229113936973 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 3.21D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -831.229113937216 IErMin= 8 ErrMin= 3.21D-08 ErrMax= 3.21D-08 EMaxC= 1.00D-01 BMatC= 2.96D-13 BMatP= 2.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-04 0.795D-03-0.142D-02-0.780D-02-0.373D-01-0.335D-01 Coeff-Com: 0.406D-01 0.104D+01 Coeff: -0.491D-04 0.795D-03-0.142D-02-0.780D-02-0.373D-01-0.335D-01 Coeff: 0.406D-01 0.104D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.30D-09 MaxDP=5.80D-07 DE=-6.43D-11 OVMax= 7.51D-07 SCF Done: E(UB+HF-LYP) = -831.229113937 A.U. after 8 cycles Convg = 0.8303D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627979295439D+02 PE=-3.537333953610D+03 EE= 1.381371859012D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Mon Jun 9 00:18:02 2008, MaxMem= 6291456 cpu: 345.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 9 00:18:14 2008, MaxMem= 6291456 cpu: 11.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 9 00:18:14 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 9 00:19:32 2008, MaxMem= 6291456 cpu: 77.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.98465502D+00 2.26448879D-01-4.86380788D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002386 -0.000004707 0.000021085 2 6 0.000004354 0.000009366 -0.000002091 3 6 0.000011344 -0.000000693 0.000004457 4 6 0.000011199 -0.000006940 -0.000011663 5 6 0.000012687 0.000000782 0.000012554 6 7 -0.000015350 0.000014840 -0.000025707 7 1 0.000013485 0.000001496 0.000003900 8 1 -0.000002596 0.000002583 0.000006135 9 1 0.000010353 0.000001670 0.000012466 10 1 0.000008762 -0.000001781 -0.000002306 11 1 -0.000003299 -0.000006706 -0.000006919 12 47 -0.000028812 -0.000014789 0.000060322 13 47 -0.000008402 0.000011203 -0.000037987 14 47 0.000022181 0.000015681 -0.000017148 15 47 -0.000038292 -0.000022004 -0.000017097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060322 RMS 0.000016855 Leave Link 716 at Mon Jun 9 00:19:32 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036623 RMS 0.000010379 Search for a local minimum. Step number 44 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Trust test= 1.53D+00 RLast= 7.91D-03 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00068 0.00086 0.00232 0.00374 0.01004 Eigenvalues --- 0.01916 0.01995 0.02016 0.02019 0.02031 Eigenvalues --- 0.02080 0.02113 0.02144 0.02749 0.05785 Eigenvalues --- 0.07048 0.07430 0.08555 0.09908 0.10652 Eigenvalues --- 0.14971 0.15944 0.16000 0.16045 0.16216 Eigenvalues --- 0.21816 0.22067 0.24877 0.35286 0.35301 Eigenvalues --- 0.35403 0.35422 0.35443 0.41335 0.41971 Eigenvalues --- 0.42732 0.45628 0.48075 0.518781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.09160105D-07. Quartic linear search produced a step of 0.71787. Iteration 1 RMS(Cart)= 0.00298577 RMS(Int)= 0.00000711 Iteration 2 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65044 0.00000 0.00000 0.00001 0.00001 2.65045 R2 2.57870 0.00000 -0.00001 -0.00003 -0.00004 2.57867 R3 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R4 2.66022 0.00000 0.00000 0.00000 0.00000 2.66022 R5 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R6 2.66030 0.00000 0.00000 0.00000 0.00000 2.66030 R7 2.05211 0.00000 0.00000 0.00000 0.00000 2.05212 R8 2.65071 -0.00001 0.00000 0.00000 0.00000 2.65070 R9 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R10 2.57836 0.00001 0.00000 0.00004 0.00004 2.57840 R11 2.05009 0.00000 0.00000 -0.00001 -0.00001 2.05008 R12 4.21769 -0.00001 -0.00002 -0.00008 -0.00010 4.21759 R13 5.19808 0.00003 0.00002 -0.00045 -0.00042 5.19766 R14 5.31720 0.00004 -0.00020 0.00022 0.00002 5.31722 R15 5.16102 -0.00002 -0.00005 -0.00005 -0.00010 5.16092 R16 5.26849 -0.00003 0.00001 0.00009 0.00010 5.26859 A1 2.13075 0.00000 0.00000 -0.00001 -0.00002 2.13073 A2 2.11133 0.00000 0.00000 0.00002 0.00002 2.11135 A3 2.04111 0.00000 0.00000 0.00000 0.00000 2.04110 A4 2.07679 0.00000 0.00000 -0.00001 -0.00001 2.07678 A5 2.08900 0.00000 0.00000 0.00004 0.00004 2.08904 A6 2.11739 0.00000 0.00000 -0.00003 -0.00003 2.11736 A7 2.07597 0.00000 0.00000 0.00002 0.00002 2.07599 A8 2.10359 0.00000 0.00000 -0.00002 -0.00002 2.10357 A9 2.10363 0.00000 0.00000 0.00000 0.00000 2.10363 A10 2.07701 0.00000 0.00000 0.00000 0.00000 2.07701 A11 2.11706 0.00000 0.00000 0.00001 0.00001 2.11707 A12 2.08911 0.00000 0.00000 0.00000 0.00000 2.08910 A13 2.13046 0.00000 0.00000 -0.00003 -0.00003 2.13043 A14 2.11159 0.00000 0.00000 0.00005 0.00005 2.11164 A15 2.04113 0.00000 0.00000 -0.00002 -0.00002 2.04111 A16 2.07539 0.00000 0.00001 0.00003 0.00004 2.07543 A17 2.10013 0.00002 0.00012 0.00013 0.00025 2.10038 A18 2.10752 -0.00001 -0.00013 -0.00017 -0.00031 2.10722 A19 2.53947 -0.00001 0.00033 -0.00007 0.00026 2.53973 A20 2.43760 0.00001 0.00020 0.00422 0.00443 2.44203 A21 2.69086 -0.00003 -0.00170 -0.00452 -0.00621 2.68464 A22 3.27506 -0.00002 -0.00161 0.00087 -0.00073 3.27433 A23 2.96379 0.00004 -0.00124 0.00086 -0.00037 2.96341 A24 2.25352 0.00001 0.00153 -0.00137 0.00016 2.25368 D1 -0.00014 0.00000 0.00001 0.00001 0.00002 -0.00012 D2 -3.14037 0.00000 0.00000 -0.00001 0.00000 -3.14037 D3 3.14018 0.00000 0.00000 0.00005 0.00005 3.14024 D4 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00001 D5 -0.00037 0.00000 -0.00002 -0.00005 -0.00007 -0.00043 D6 3.12283 0.00001 -0.00023 -0.00065 -0.00088 3.12196 D7 -3.14074 0.00000 -0.00002 -0.00008 -0.00010 -3.14084 D8 -0.01754 0.00000 -0.00023 -0.00068 -0.00091 -0.01845 D9 0.00072 0.00000 0.00001 0.00003 0.00005 0.00077 D10 -3.13998 0.00000 0.00001 0.00002 0.00003 -3.13995 D11 3.14093 0.00000 0.00001 0.00005 0.00006 3.14100 D12 0.00023 0.00000 0.00001 0.00004 0.00005 0.00028 D13 -0.00080 0.00000 -0.00002 -0.00004 -0.00006 -0.00085 D14 -3.14088 0.00000 -0.00002 -0.00003 -0.00005 -3.14093 D15 3.13990 0.00000 -0.00001 -0.00003 -0.00004 3.13986 D16 -0.00018 0.00000 -0.00002 -0.00001 -0.00003 -0.00021 D17 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D18 -3.13991 0.00000 -0.00003 -0.00005 -0.00008 -3.13999 D19 3.14041 0.00000 0.00000 -0.00001 -0.00001 3.14041 D20 0.00020 0.00000 -0.00002 -0.00006 -0.00009 0.00011 D21 0.00028 0.00000 0.00002 0.00004 0.00006 0.00034 D22 -3.12284 -0.00001 0.00023 0.00064 0.00086 -3.12197 D23 3.14055 0.00000 0.00004 0.00009 0.00014 3.14068 D24 0.01743 -0.00001 0.00025 0.00069 0.00094 0.01837 D25 1.62237 0.00000 -0.00212 0.00384 0.00172 1.62409 D26 -1.53796 0.00000 -0.00233 0.00324 0.00090 -1.53706 D27 0.04805 0.00000 -0.00353 -0.00047 -0.00400 0.04405 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.020098 0.001800 NO RMS Displacement 0.002987 0.001200 NO Predicted change in Energy=-1.241407D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 9 00:19:35 2008, MaxMem= 6291456 cpu: 2.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444422 0.522465 -0.131492 2 6 0 0.083938 0.759079 1.203139 3 6 0 0.851080 0.177785 2.230413 4 6 0 1.956896 -0.622260 1.885565 5 6 0 2.259507 -0.816323 0.529721 6 7 0 1.515766 -0.253585 -0.466192 7 1 0 0.593426 0.343229 3.272283 8 1 0 -0.124829 0.953344 -0.948339 9 1 0 -0.776344 1.381756 1.425167 10 1 0 2.573836 -1.089142 2.646143 11 1 0 3.103185 -1.427796 0.227694 12 47 0 2.015044 -0.622219 -2.610021 13 47 0 1.886222 -1.933542 -5.024352 14 47 0 3.532282 0.235977 -4.818798 15 47 0 5.440838 2.158345 -5.478320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402560 0.000000 3 C 2.421316 1.407730 0.000000 4 C 2.768842 2.425236 1.407772 0.000000 5 C 2.350338 2.769203 2.421626 1.402692 0.000000 6 N 1.364572 2.421216 2.810618 2.421007 1.364430 7 H 3.411746 2.171145 1.085933 2.171222 3.412043 8 H 1.084870 2.170295 3.414434 3.853195 3.316842 9 H 2.156811 1.084946 2.178640 3.420327 3.853539 10 H 3.853172 3.420201 2.178491 1.084930 2.156960 11 H 3.316859 3.853540 3.414784 2.170576 1.084856 12 Ag 3.149645 4.491920 5.042284 4.495961 3.155221 13 Ag 5.661346 7.019977 7.626326 7.033591 5.677609 14 Ag 5.620302 6.959054 7.542123 6.940237 5.597673 15 Ag 7.498589 8.677339 9.187658 8.607927 7.420651 6 7 8 9 10 6 N 0.000000 7 H 3.896550 0.000000 8 H 2.093011 4.324556 0.000000 9 H 3.391953 2.523221 2.498307 0.000000 10 H 3.391799 2.523046 4.937088 4.338181 0.000000 11 H 2.092880 4.324921 4.180067 4.937435 2.498758 12 Ag 2.231854 6.128180 3.134110 5.300048 5.306366 13 Ag 4.871992 8.699952 5.384451 7.725073 7.747407 14 Ag 4.821948 8.608947 5.373037 7.672298 7.641983 15 Ag 6.807717 10.166863 7.276634 9.322798 9.207213 11 12 13 14 15 11 H 0.000000 12 Ag 3.144142 0.000000 13 Ag 5.414866 2.750483 0.000000 14 Ag 5.330980 2.813753 2.731040 0.000000 15 Ag 7.133276 5.262579 5.439202 2.788020 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3738037 0.1465942 0.1092441 Leave Link 202 at Mon Jun 9 00:19:36 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.8686633900 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 9 00:19:37 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11241. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 961 NPtTot= 163746 NUsed= 168102 NTot= 168118 NSgBfM= 160 160 160 160. Leave Link 302 at Mon Jun 9 00:19:44 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 9 00:19:44 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 6071.26094997226 Leave Link 401 at Mon Jun 9 00:20:08 2008, MaxMem= 6291456 cpu: 23.4 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168101 words used for storage of precomputed grid. IEnd= 270054 IEndB= 270054 NGot= 6291456 MDV= 6063803 LenX= 6063803 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229111158191 DIIS: error= 1.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229111158191 IErMin= 1 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D-01 BMatC= 3.61D-06 BMatP= 3.61D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=3.96D-04 OVMax= 6.93D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -831.229114080309 Delta-E= -0.000002922118 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229114080309 IErMin= 2 ErrMin= 1.78D-05 ErrMax= 1.78D-05 EMaxC= 1.00D-01 BMatC= 5.88D-08 BMatP= 3.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.793D-01 0.108D+01 Coeff: -0.793D-01 0.108D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.46D-06 MaxDP=6.72D-05 DE=-2.92D-06 OVMax= 1.29D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.81D-06 CP: 1.00D+00 1.09D+00 E= -831.229114123051 Delta-E= -0.000000042742 Rises=F Damp=F DIIS: error= 8.28D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229114123051 IErMin= 3 ErrMin= 8.28D-06 ErrMax= 8.28D-06 EMaxC= 1.00D-01 BMatC= 3.06D-08 BMatP= 5.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-01 0.498D+00 0.545D+00 Coeff: -0.428D-01 0.498D+00 0.545D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=3.94D-05 DE=-4.27D-08 OVMax= 6.84D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 1.00D+00 1.10D+00 7.28D-01 E= -831.229114132372 Delta-E= -0.000000009321 Rises=F Damp=F DIIS: error= 4.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229114132372 IErMin= 4 ErrMin= 4.72D-06 ErrMax= 4.72D-06 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 3.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.946D-01 0.367D+00 0.549D+00 Coeff: -0.106D-01 0.946D-01 0.367D+00 0.549D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.71D-07 MaxDP=1.32D-05 DE=-9.32D-09 OVMax= 2.13D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.12D-07 CP: 1.00D+00 1.10D+00 7.62D-01 8.17D-01 E= -831.229114135279 Delta-E= -0.000000002907 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229114135279 IErMin= 5 ErrMin= 1.42D-06 ErrMax= 1.42D-06 EMaxC= 1.00D-01 BMatC= 9.27D-10 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-02 0.357D-02 0.163D+00 0.303D+00 0.533D+00 Coeff: -0.179D-02 0.357D-02 0.163D+00 0.303D+00 0.533D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=5.18D-06 DE=-2.91D-09 OVMax= 1.19D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 1.10D+00 7.90D-01 8.07D-01 8.89D-01 E= -831.229114135890 Delta-E= -0.000000000612 Rises=F Damp=F DIIS: error= 6.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229114135890 IErMin= 6 ErrMin= 6.62D-07 ErrMax= 6.62D-07 EMaxC= 1.00D-01 BMatC= 2.01D-10 BMatP= 9.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-02-0.197D-01 0.227D-01 0.680D-01 0.334D+00 0.594D+00 Coeff: 0.123D-02-0.197D-01 0.227D-01 0.680D-01 0.334D+00 0.594D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.43D-08 MaxDP=2.11D-06 DE=-6.12D-10 OVMax= 5.13D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.13D-08 CP: 1.00D+00 1.10D+00 8.05D-01 8.18D-01 9.25D-01 CP: 9.60D-01 E= -831.229114135810 Delta-E= 0.000000000080 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -831.229114135890 IErMin= 7 ErrMin= 1.57D-07 ErrMax= 1.57D-07 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 2.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.787D-03-0.945D-02-0.121D-01-0.505D-02 0.778D-01 0.255D+00 Coeff-Com: 0.693D+00 Coeff: 0.787D-03-0.945D-02-0.121D-01-0.505D-02 0.778D-01 0.255D+00 Coeff: 0.693D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.01D-08 MaxDP=1.57D-06 DE= 7.98D-11 OVMax= 2.56D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.77D-08 CP: 1.00D+00 1.10D+00 8.04D-01 8.37D-01 9.67D-01 CP: 1.01D+00 9.27D-01 E= -831.229114135841 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -831.229114135890 IErMin= 7 ErrMin= 1.57D-07 ErrMax= 1.59D-07 EMaxC= 1.00D-01 BMatC= 6.56D-12 BMatP= 1.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-03-0.302D-02-0.122D-01-0.151D-01-0.220D-02 0.705D-01 Coeff-Com: 0.446D+00 0.516D+00 Coeff: 0.323D-03-0.302D-02-0.122D-01-0.151D-01-0.220D-02 0.705D-01 Coeff: 0.446D+00 0.516D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=3.89D-07 DE=-3.07D-11 OVMax= 8.17D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 1.10D+00 8.05D-01 8.41D-01 9.80D-01 CP: 1.04D+00 1.01D+00 8.45D-01 E= -831.229114135621 Delta-E= 0.000000000220 Rises=F Damp=F DIIS: error= 2.66D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 6 EnMin= -831.229114135890 IErMin= 9 ErrMin= 2.66D-08 ErrMax= 2.66D-08 EMaxC= 1.00D-01 BMatC= 2.59D-13 BMatP= 6.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.738D-04 0.128D-02-0.896D-03-0.462D-02-0.199D-01-0.331D-01 Coeff-Com: -0.133D-02 0.131D+00 0.928D+00 Coeff: -0.738D-04 0.128D-02-0.896D-03-0.462D-02-0.199D-01-0.331D-01 Coeff: -0.133D-02 0.131D+00 0.928D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.66D-09 MaxDP=2.78D-07 DE= 2.20D-10 OVMax= 6.57D-07 SCF Done: E(UB+HF-LYP) = -831.229114136 A.U. after 9 cycles Convg = 0.7661D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627979317242D+02 PE=-3.537201998156D+03 EE= 1.381306288906D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Mon Jun 9 00:26:32 2008, MaxMem= 6291456 cpu: 383.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11241. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 9 00:26:44 2008, MaxMem= 6291456 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 9 00:26:44 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 9 00:28:02 2008, MaxMem= 6291456 cpu: 77.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.98554193D+00 2.26275152D-01-4.86825395D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000919 -0.000000127 0.000025572 2 6 0.000007979 0.000010635 -0.000000173 3 6 0.000007775 0.000001951 0.000006733 4 6 0.000017320 -0.000011302 -0.000015623 5 6 -0.000004369 0.000020416 0.000009239 6 7 0.000002501 -0.000006667 -0.000019657 7 1 0.000015148 0.000001253 0.000004022 8 1 -0.000005668 0.000001150 0.000006352 9 1 0.000009867 0.000001747 0.000008989 10 1 0.000008285 -0.000000536 -0.000001570 11 1 -0.000003884 -0.000012120 -0.000003624 12 47 -0.000031619 -0.000009015 0.000069335 13 47 -0.000008562 0.000006212 -0.000048626 14 47 0.000025861 0.000020051 -0.000028472 15 47 -0.000039715 -0.000023647 -0.000012495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069335 RMS 0.000018773 Leave Link 716 at Mon Jun 9 00:28:02 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043425 RMS 0.000012058 Search for a local minimum. Step number 45 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Trust test= 1.60D+00 RLast= 9.08D-03 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00061 0.00077 0.00180 0.00389 0.01018 Eigenvalues --- 0.01876 0.01994 0.02005 0.02019 0.02031 Eigenvalues --- 0.02056 0.02109 0.02139 0.02749 0.05435 Eigenvalues --- 0.06852 0.07167 0.08249 0.10017 0.11293 Eigenvalues --- 0.15068 0.15926 0.16000 0.16050 0.16289 Eigenvalues --- 0.21816 0.22064 0.25489 0.35286 0.35302 Eigenvalues --- 0.35403 0.35422 0.35450 0.41350 0.41954 Eigenvalues --- 0.42726 0.45629 0.48340 0.518441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.30247800D-07. Quartic linear search produced a step of 0.26048. Iteration 1 RMS(Cart)= 0.00167597 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65045 -0.00001 0.00000 0.00000 0.00000 2.65046 R2 2.57867 0.00001 -0.00001 0.00000 -0.00001 2.57865 R3 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R4 2.66022 0.00000 0.00000 0.00000 0.00000 2.66022 R5 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R6 2.66030 0.00000 0.00000 0.00000 0.00000 2.66030 R7 2.05212 0.00000 0.00000 0.00000 0.00000 2.05212 R8 2.65070 -0.00001 0.00000 0.00000 -0.00001 2.65070 R9 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R10 2.57840 0.00000 0.00001 0.00002 0.00003 2.57843 R11 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R12 4.21759 0.00000 -0.00003 -0.00007 -0.00009 4.21750 R13 5.19766 0.00004 -0.00011 0.00001 -0.00010 5.19756 R14 5.31722 0.00004 0.00001 0.00035 0.00036 5.31758 R15 5.16092 -0.00002 -0.00003 -0.00008 -0.00011 5.16081 R16 5.26859 -0.00003 0.00003 -0.00021 -0.00019 5.26841 A1 2.13073 0.00001 0.00000 0.00000 -0.00001 2.13072 A2 2.11135 -0.00001 0.00001 0.00000 0.00001 2.11136 A3 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 A4 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A5 2.08904 0.00000 0.00001 0.00001 0.00002 2.08906 A6 2.11736 0.00000 -0.00001 -0.00001 -0.00002 2.11735 A7 2.07599 0.00000 0.00001 0.00001 0.00001 2.07600 A8 2.10357 0.00000 -0.00001 -0.00001 -0.00001 2.10355 A9 2.10363 0.00000 0.00000 0.00000 0.00000 2.10363 A10 2.07701 0.00000 0.00000 0.00000 0.00000 2.07701 A11 2.11707 0.00000 0.00000 0.00000 0.00000 2.11707 A12 2.08910 0.00000 0.00000 0.00000 0.00000 2.08911 A13 2.13043 0.00001 -0.00001 -0.00001 -0.00002 2.13042 A14 2.11164 -0.00001 0.00001 0.00001 0.00003 2.11167 A15 2.04111 0.00000 -0.00001 -0.00001 -0.00001 2.04110 A16 2.07543 -0.00001 0.00001 0.00001 0.00002 2.07545 A17 2.10038 0.00001 0.00007 0.00010 0.00017 2.10054 A18 2.10722 0.00001 -0.00008 -0.00011 -0.00019 2.10703 A19 2.53973 -0.00002 0.00007 -0.00093 -0.00086 2.53887 A20 2.44203 0.00000 0.00115 0.00051 0.00166 2.44369 A21 2.68464 -0.00003 -0.00162 -0.00177 -0.00338 2.68126 A22 3.27433 -0.00002 -0.00019 -0.00098 -0.00117 3.27316 A23 2.96341 0.00004 -0.00010 0.00018 0.00008 2.96350 A24 2.25368 0.00001 0.00004 0.00238 0.00242 2.25610 D1 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D2 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D3 3.14024 0.00000 0.00001 0.00000 0.00002 3.14025 D4 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D5 -0.00043 0.00000 -0.00002 0.00002 0.00000 -0.00044 D6 3.12196 0.00001 -0.00023 0.00003 -0.00019 3.12176 D7 -3.14084 0.00000 -0.00003 0.00001 -0.00002 -3.14086 D8 -0.01845 0.00001 -0.00024 0.00003 -0.00021 -0.01866 D9 0.00077 0.00000 0.00001 -0.00001 0.00000 0.00077 D10 -3.13995 0.00000 0.00001 -0.00001 0.00000 -3.13995 D11 3.14100 0.00000 0.00002 -0.00001 0.00000 3.14100 D12 0.00028 0.00000 0.00001 -0.00001 0.00000 0.00028 D13 -0.00085 0.00000 -0.00001 0.00001 0.00000 -0.00086 D14 -3.14093 0.00000 -0.00001 0.00000 -0.00001 -3.14094 D15 3.13986 0.00000 -0.00001 0.00001 0.00000 3.13986 D16 -0.00021 0.00000 -0.00001 0.00000 -0.00001 -0.00023 D17 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D18 -3.13999 0.00000 -0.00002 -0.00001 -0.00003 -3.14002 D19 3.14041 0.00000 0.00000 0.00001 0.00001 3.14042 D20 0.00011 0.00000 -0.00002 0.00000 -0.00002 0.00009 D21 0.00034 0.00000 0.00002 -0.00002 0.00000 0.00034 D22 -3.12197 -0.00001 0.00022 -0.00004 0.00019 -3.12178 D23 3.14068 0.00000 0.00004 0.00000 0.00003 3.14072 D24 0.01837 -0.00001 0.00024 -0.00002 0.00022 0.01859 D25 1.62409 0.00000 0.00045 -0.00119 -0.00074 1.62335 D26 -1.53706 0.00001 0.00023 -0.00117 -0.00093 -1.53799 D27 0.04405 0.00000 -0.00104 -0.00224 -0.00329 0.04076 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005598 0.001800 NO RMS Displacement 0.001676 0.001200 NO Predicted change in Energy=-1.022054D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 9 00:28:05 2008, MaxMem= 6291456 cpu: 2.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444956 0.523089 -0.131472 2 6 0 0.084477 0.759920 1.203123 3 6 0 0.850989 0.177917 2.230468 4 6 0 1.956188 -0.623031 1.885739 5 6 0 2.258836 -0.817269 0.529932 6 7 0 1.515694 -0.253836 -0.466055 7 1 0 0.593315 0.343516 3.272309 8 1 0 -0.123801 0.954502 -0.948381 9 1 0 -0.775309 1.383301 1.425089 10 1 0 2.572629 -1.090465 2.646383 11 1 0 3.102057 -1.429400 0.227968 12 47 0 2.015041 -0.623266 -2.609679 13 47 0 1.888818 -1.934524 -5.024124 14 47 0 3.533505 0.235862 -4.817493 15 47 0 5.437876 2.160796 -5.481195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402561 0.000000 3 C 2.421315 1.407730 0.000000 4 C 2.768853 2.425246 1.407772 0.000000 5 C 2.350356 2.769214 2.421623 1.402690 0.000000 6 N 1.364565 2.421205 2.810601 2.421007 1.364444 7 H 3.411741 2.171137 1.085933 2.171224 3.412040 8 H 1.084870 2.170302 3.414437 3.853206 3.316857 9 H 2.156825 1.084945 2.178630 3.420328 3.853551 10 H 3.853184 3.420208 2.178491 1.084931 2.156958 11 H 3.316865 3.853549 3.414789 2.170588 1.084854 12 Ag 3.149732 4.491964 5.042216 4.495803 3.155032 13 Ag 5.662389 7.020988 7.626835 7.033545 5.677385 14 Ag 5.619647 6.958322 7.541420 6.939665 5.597215 15 Ag 7.498725 8.677640 9.189184 8.610666 7.423531 6 7 8 9 10 6 N 0.000000 7 H 3.896534 0.000000 8 H 2.093003 4.324555 0.000000 9 H 3.391952 2.523193 2.498338 0.000000 10 H 3.391804 2.523048 4.937100 4.338176 0.000000 11 H 2.092885 4.324931 4.180065 4.937444 2.498780 12 Ag 2.231805 6.128112 3.134312 5.300163 5.306163 13 Ag 4.872364 8.700494 5.385980 7.726441 7.747045 14 Ag 4.821450 8.608206 5.372370 7.671528 7.641458 15 Ag 6.809229 10.168388 7.275562 9.322282 9.210748 11 12 13 14 15 11 H 0.000000 12 Ag 3.143834 0.000000 13 Ag 5.414016 2.750431 0.000000 14 Ag 5.330659 2.813943 2.730983 0.000000 15 Ag 7.137233 5.264258 5.438417 2.787920 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3739699 0.1465443 0.1092307 Leave Link 202 at Mon Jun 9 00:28:06 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.8562012171 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 9 00:28:07 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11241. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 961 NPtTot= 163746 NUsed= 168102 NTot= 168118 NSgBfM= 160 160 160 160. Leave Link 302 at Mon Jun 9 00:28:14 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 9 00:28:15 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Leave Link 401 at Mon Jun 9 00:28:15 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168101 words used for storage of precomputed grid. IEnd= 270054 IEndB= 270054 NGot= 6291456 MDV= 6063803 LenX= 6063803 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229112648468 DIIS: error= 9.22D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229112648468 IErMin= 1 ErrMin= 9.22D-05 ErrMax= 9.22D-05 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 2.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=2.88D-04 OVMax= 4.12D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.49D-05 CP: 1.00D+00 E= -831.229114261789 Delta-E= -0.000001613321 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229114261789 IErMin= 2 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 3.05D-08 BMatP= 2.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.906D-01 0.109D+01 Coeff: -0.906D-01 0.109D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=4.86D-05 DE=-1.61D-06 OVMax= 7.87D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.87D-06 CP: 1.00D+00 1.09D+00 E= -831.229114286990 Delta-E= -0.000000025201 Rises=F Damp=F DIIS: error= 3.68D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229114286990 IErMin= 3 ErrMin= 3.68D-06 ErrMax= 3.68D-06 EMaxC= 1.00D-01 BMatC= 5.89D-09 BMatP= 3.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-01 0.366D+00 0.669D+00 Coeff: -0.346D-01 0.366D+00 0.669D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.60D-07 MaxDP=1.34D-05 DE=-2.52D-08 OVMax= 4.40D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.34D-07 CP: 1.00D+00 1.09D+00 7.84D-01 E= -831.229114288155 Delta-E= -0.000000001165 Rises=F Damp=F DIIS: error= 3.24D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229114288155 IErMin= 4 ErrMin= 3.24D-06 ErrMax= 3.24D-06 EMaxC= 1.00D-01 BMatC= 4.50D-09 BMatP= 5.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-02 0.838D-01 0.457D+00 0.469D+00 Coeff: -0.973D-02 0.838D-01 0.457D+00 0.469D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=7.49D-06 DE=-1.17D-09 OVMax= 1.42D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.27D-07 CP: 1.00D+00 1.09D+00 8.18D-01 7.35D-01 E= -831.229114289285 Delta-E= -0.000000001130 Rises=F Damp=F DIIS: error= 7.15D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229114289285 IErMin= 5 ErrMin= 7.15D-07 ErrMax= 7.15D-07 EMaxC= 1.00D-01 BMatC= 2.62D-10 BMatP= 4.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-02 0.267D-02 0.178D+00 0.247D+00 0.574D+00 Coeff: -0.130D-02 0.267D-02 0.178D+00 0.247D+00 0.574D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=2.90D-06 DE=-1.13D-09 OVMax= 4.88D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 8.50D-08 CP: 1.00D+00 1.09D+00 8.43D-01 7.23D-01 8.48D-01 E= -831.229114289849 Delta-E= -0.000000000564 Rises=F Damp=F DIIS: error= 3.58D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229114289849 IErMin= 6 ErrMin= 3.58D-07 ErrMax= 3.58D-07 EMaxC= 1.00D-01 BMatC= 6.53D-11 BMatP= 2.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.947D-03-0.141D-01 0.298D-01 0.690D-01 0.358D+00 0.556D+00 Coeff: 0.947D-03-0.141D-01 0.298D-01 0.690D-01 0.358D+00 0.556D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.98D-08 MaxDP=1.05D-06 DE=-5.64D-10 OVMax= 2.09D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.55D-08 CP: 1.00D+00 1.09D+00 8.51D-01 7.33D-01 8.77D-01 CP: 9.27D-01 E= -831.229114289821 Delta-E= 0.000000000029 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -831.229114289849 IErMin= 7 ErrMin= 1.12D-07 ErrMax= 1.12D-07 EMaxC= 1.00D-01 BMatC= 5.74D-12 BMatP= 6.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.646D-03-0.747D-02-0.116D-01-0.227D-03 0.961D-01 0.276D+00 Coeff-Com: 0.646D+00 Coeff: 0.646D-03-0.747D-02-0.116D-01-0.227D-03 0.961D-01 0.276D+00 Coeff: 0.646D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=5.08D-07 DE= 2.86D-11 OVMax= 9.67D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 1.00D+00 1.09D+00 8.51D-01 7.45D-01 9.11D-01 CP: 9.70D-01 8.77D-01 E= -831.229114289932 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 6.66D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.229114289932 IErMin= 8 ErrMin= 6.66D-08 ErrMax= 6.66D-08 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 5.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-03-0.243D-02-0.104D-01-0.899D-02 0.772D-02 0.847D-01 Coeff-Com: 0.376D+00 0.553D+00 Coeff: 0.250D-03-0.243D-02-0.104D-01-0.899D-02 0.772D-02 0.847D-01 Coeff: 0.376D+00 0.553D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.73D-09 MaxDP=1.95D-07 DE=-1.11D-10 OVMax= 3.52D-07 SCF Done: E(UB+HF-LYP) = -831.229114290 A.U. after 8 cycles Convg = 0.7732D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627979199014D+02 PE=-3.537177209352D+03 EE= 1.381293973943D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Mon Jun 9 00:34:01 2008, MaxMem= 6291456 cpu: 344.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11241. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 9 00:34:12 2008, MaxMem= 6291456 cpu: 11.2 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 9 00:34:12 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 9 00:35:31 2008, MaxMem= 6291456 cpu: 78.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.98521938D+00 2.27124497D-01-4.86936658D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001579 0.000001570 0.000025327 2 6 0.000010326 0.000010088 0.000002527 3 6 0.000005103 0.000002735 0.000007334 4 6 0.000019666 -0.000012054 -0.000015678 5 6 -0.000013388 0.000030562 0.000005132 6 7 0.000008661 -0.000021377 -0.000012422 7 1 0.000015960 0.000000716 0.000004165 8 1 -0.000006577 0.000000651 0.000006574 9 1 0.000009496 0.000002024 0.000007025 10 1 0.000008114 -0.000000459 -0.000001485 11 1 -0.000003666 -0.000013844 -0.000002017 12 47 -0.000024740 -0.000000774 0.000059984 13 47 -0.000011320 0.000003512 -0.000048582 14 47 0.000019544 0.000017092 -0.000025312 15 47 -0.000035600 -0.000020443 -0.000012570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059984 RMS 0.000017765 Leave Link 716 at Mon Jun 9 00:35:31 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041333 RMS 0.000011690 Search for a local minimum. Step number 46 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Trust test= 1.51D+00 RLast= 5.90D-03 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00060 0.00083 0.00129 0.00399 0.01026 Eigenvalues --- 0.01648 0.01974 0.01995 0.02019 0.02030 Eigenvalues --- 0.02037 0.02103 0.02137 0.02752 0.03763 Eigenvalues --- 0.06335 0.07152 0.07987 0.09870 0.10399 Eigenvalues --- 0.15248 0.15949 0.16000 0.16049 0.16362 Eigenvalues --- 0.21835 0.22063 0.25705 0.35293 0.35305 Eigenvalues --- 0.35402 0.35422 0.35448 0.41343 0.41942 Eigenvalues --- 0.42685 0.45551 0.48655 0.519841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.43738749D-07. Quartic linear search produced a step of 1.55122. Iteration 1 RMS(Cart)= 0.00310936 RMS(Int)= 0.00000764 Iteration 2 RMS(Cart)= 0.00001231 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65046 -0.00001 0.00000 0.00000 0.00001 2.65046 R2 2.57865 0.00001 -0.00002 -0.00003 -0.00005 2.57861 R3 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R4 2.66022 0.00000 0.00000 0.00000 0.00000 2.66023 R5 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R6 2.66030 0.00000 0.00000 0.00000 0.00000 2.66030 R7 2.05212 0.00000 0.00000 0.00000 0.00000 2.05212 R8 2.65070 -0.00001 -0.00001 -0.00001 -0.00002 2.65068 R9 2.05022 0.00000 0.00000 0.00000 0.00000 2.05023 R10 2.57843 -0.00001 0.00004 0.00005 0.00009 2.57852 R11 2.05008 0.00000 0.00000 -0.00001 -0.00001 2.05006 R12 4.21750 0.00001 -0.00014 -0.00015 -0.00029 4.21721 R13 5.19756 0.00004 -0.00015 -0.00002 -0.00017 5.19739 R14 5.31758 0.00004 0.00056 0.00038 0.00094 5.31852 R15 5.16081 -0.00002 -0.00017 -0.00006 -0.00023 5.16058 R16 5.26841 -0.00003 -0.00029 -0.00011 -0.00040 5.26801 A1 2.13072 0.00001 -0.00001 -0.00001 -0.00002 2.13070 A2 2.11136 -0.00001 0.00002 0.00002 0.00004 2.11140 A3 2.04110 0.00000 0.00000 -0.00001 -0.00001 2.04109 A4 2.07678 0.00000 -0.00001 -0.00001 -0.00002 2.07676 A5 2.08906 0.00000 0.00003 0.00007 0.00010 2.08916 A6 2.11735 0.00000 -0.00003 -0.00005 -0.00008 2.11727 A7 2.07600 0.00000 0.00002 0.00003 0.00004 2.07605 A8 2.10355 0.00000 -0.00002 -0.00003 -0.00005 2.10350 A9 2.10363 0.00000 0.00000 0.00001 0.00001 2.10364 A10 2.07701 0.00000 0.00000 0.00000 0.00000 2.07700 A11 2.11707 0.00000 0.00000 0.00000 0.00000 2.11707 A12 2.08911 0.00000 0.00000 0.00000 0.00000 2.08911 A13 2.13042 0.00001 -0.00002 -0.00003 -0.00006 2.13036 A14 2.11167 -0.00001 0.00004 0.00008 0.00012 2.11179 A15 2.04110 0.00000 -0.00002 -0.00005 -0.00006 2.04104 A16 2.07545 -0.00002 0.00003 0.00003 0.00006 2.07550 A17 2.10054 0.00000 0.00026 -0.00009 0.00017 2.10071 A18 2.10703 0.00001 -0.00029 0.00006 -0.00023 2.10680 A19 2.53887 -0.00002 -0.00133 -0.00079 -0.00212 2.53675 A20 2.44369 0.00000 0.00258 0.00288 0.00546 2.44915 A21 2.68126 -0.00003 -0.00525 -0.00277 -0.00801 2.67325 A22 3.27316 -0.00002 -0.00182 0.00006 -0.00175 3.27141 A23 2.96350 0.00004 0.00013 0.00296 0.00309 2.96659 A24 2.25610 0.00001 0.00376 -0.00339 0.00037 2.25647 D1 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D2 -3.14037 0.00000 0.00000 -0.00001 -0.00001 -3.14038 D3 3.14025 0.00000 0.00002 0.00001 0.00003 3.14029 D4 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 D5 -0.00044 0.00000 0.00000 0.00001 0.00001 -0.00043 D6 3.12176 0.00001 -0.00030 0.00034 0.00004 3.12180 D7 -3.14086 0.00000 -0.00002 0.00001 -0.00002 -3.14087 D8 -0.01866 0.00001 -0.00032 0.00034 0.00001 -0.01865 D9 0.00077 0.00000 0.00000 -0.00002 -0.00001 0.00075 D10 -3.13995 0.00000 0.00000 -0.00002 -0.00002 -3.13997 D11 3.14100 0.00000 0.00001 -0.00001 0.00000 3.14100 D12 0.00028 0.00000 0.00001 -0.00001 -0.00001 0.00028 D13 -0.00086 0.00000 -0.00001 0.00001 0.00001 -0.00085 D14 -3.14094 0.00000 -0.00002 0.00004 0.00002 -3.14092 D15 3.13986 0.00000 -0.00001 0.00002 0.00001 3.13987 D16 -0.00023 0.00000 -0.00002 0.00004 0.00003 -0.00020 D17 0.00031 0.00000 0.00001 0.00000 0.00001 0.00032 D18 -3.14002 0.00000 -0.00005 0.00002 -0.00002 -3.14004 D19 3.14042 0.00000 0.00002 -0.00002 -0.00001 3.14041 D20 0.00009 0.00000 -0.00004 0.00000 -0.00004 0.00005 D21 0.00034 0.00000 0.00000 -0.00002 -0.00002 0.00032 D22 -3.12178 -0.00001 0.00029 -0.00034 -0.00005 -3.12184 D23 3.14072 0.00000 0.00005 -0.00004 0.00001 3.14073 D24 0.01859 -0.00001 0.00034 -0.00036 -0.00002 0.01857 D25 1.62335 0.00000 -0.00115 0.00548 0.00433 1.62768 D26 -1.53799 0.00001 -0.00145 0.00581 0.00436 -1.53363 D27 0.04076 0.00000 -0.00510 0.00071 -0.00439 0.03637 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.010349 0.001800 NO RMS Displacement 0.003118 0.001200 NO Predicted change in Energy=-2.673838D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 9 00:35:34 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443168 0.521765 -0.130884 2 6 0 0.083298 0.758709 1.203859 3 6 0 0.851124 0.177913 2.230907 4 6 0 1.956961 -0.621986 1.885796 5 6 0 2.258956 -0.816429 0.529883 6 7 0 1.514512 -0.254120 -0.465834 7 1 0 0.593928 0.343662 3.272844 8 1 0 -0.126543 0.952261 -0.947611 9 1 0 -0.776994 1.381237 1.426254 10 1 0 2.574375 -1.088472 2.646236 11 1 0 3.102620 -1.427729 0.227503 12 47 0 2.013210 -0.623969 -2.609378 13 47 0 1.887009 -1.929048 -5.027067 14 47 0 3.537466 0.236126 -4.813457 15 47 0 5.442180 2.157192 -5.486437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402565 0.000000 3 C 2.421305 1.407732 0.000000 4 C 2.768887 2.425277 1.407770 0.000000 5 C 2.350417 2.769258 2.421608 1.402679 0.000000 6 N 1.364539 2.421172 2.810543 2.421002 1.364493 7 H 3.411717 2.171107 1.085935 2.171229 3.412031 8 H 1.084869 2.170327 3.414444 3.853238 3.316905 9 H 2.156888 1.084944 2.178583 3.420320 3.853596 10 H 3.853220 3.420234 2.178492 1.084933 2.156953 11 H 3.316873 3.853581 3.414813 2.170643 1.084846 12 Ag 3.149710 4.491897 5.042006 4.495527 3.154742 13 Ag 5.662487 7.021527 7.628272 7.035693 5.679433 14 Ag 5.619853 6.957905 7.539422 6.936450 5.594081 15 Ag 7.506443 8.685242 9.195257 8.615127 7.427748 6 7 8 9 10 6 N 0.000000 7 H 3.896477 0.000000 8 H 2.092971 4.324548 0.000000 9 H 3.391960 2.523070 2.498468 0.000000 10 H 3.391819 2.523057 4.937134 4.338144 0.000000 11 H 2.092883 4.324981 4.180041 4.937479 2.498881 12 Ag 2.231652 6.127904 3.134408 5.300228 5.305860 13 Ag 4.873292 8.702056 5.385006 7.726593 7.749750 14 Ag 4.820218 8.606058 5.374250 7.672016 7.637350 15 Ag 6.815237 10.174450 7.284468 9.330891 9.214066 11 12 13 14 15 11 H 0.000000 12 Ag 3.143364 0.000000 13 Ag 5.416598 2.750341 0.000000 14 Ag 5.326235 2.814441 2.730863 0.000000 15 Ag 7.139630 5.269740 5.435772 2.787711 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3746423 0.1463518 0.1091782 Leave Link 202 at Mon Jun 9 00:35:35 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.8046559404 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 9 00:35:36 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 961 NPtTot= 163746 NUsed= 168102 NTot= 168118 NSgBfM= 160 160 160 160. Leave Link 302 at Mon Jun 9 00:35:43 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 9 00:35:43 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Leave Link 401 at Mon Jun 9 00:35:44 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168101 words used for storage of precomputed grid. IEnd= 270054 IEndB= 270054 NGot= 6291456 MDV= 6063803 LenX= 6063803 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229109706842 DIIS: error= 1.33D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229109706842 IErMin= 1 ErrMin= 1.33D-04 ErrMax= 1.33D-04 EMaxC= 1.00D-01 BMatC= 6.25D-06 BMatP= 6.25D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.07D-05 MaxDP=5.01D-04 OVMax= 7.22D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.07D-05 CP: 1.00D+00 E= -831.229114545332 Delta-E= -0.000004838491 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229114545332 IErMin= 2 ErrMin= 1.95D-05 ErrMax= 1.95D-05 EMaxC= 1.00D-01 BMatC= 8.37D-08 BMatP= 6.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.834D-01 0.108D+01 Coeff: -0.834D-01 0.108D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=6.86D-05 DE=-4.84D-06 OVMax= 1.39D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.07D-06 CP: 1.00D+00 1.09D+00 E= -831.229114614875 Delta-E= -0.000000069542 Rises=F Damp=F DIIS: error= 8.25D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229114614875 IErMin= 3 ErrMin= 8.25D-06 ErrMax= 8.25D-06 EMaxC= 1.00D-01 BMatC= 3.62D-08 BMatP= 8.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-01 0.496D+00 0.546D+00 Coeff: -0.424D-01 0.496D+00 0.546D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=2.82D-05 DE=-6.95D-08 OVMax= 6.99D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 1.00D+00 1.10D+00 8.17D-01 E= -831.229114623416 Delta-E= -0.000000008542 Rises=F Damp=F DIIS: error= 5.26D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229114623416 IErMin= 4 ErrMin= 5.26D-06 ErrMax= 5.26D-06 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 3.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.759D-02 0.645D-01 0.382D+00 0.562D+00 Coeff: -0.759D-02 0.645D-01 0.382D+00 0.562D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.25D-07 MaxDP=1.71D-05 DE=-8.54D-09 OVMax= 2.63D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.24D-07 CP: 1.00D+00 1.10D+00 8.66D-01 7.77D-01 E= -831.229114627503 Delta-E= -0.000000004087 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229114627503 IErMin= 5 ErrMin= 1.61D-06 ErrMax= 1.61D-06 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 1.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.925D-03-0.457D-02 0.184D+00 0.324D+00 0.498D+00 Coeff: -0.925D-03-0.457D-02 0.184D+00 0.324D+00 0.498D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=5.04D-06 DE=-4.09D-09 OVMax= 9.29D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.61D-07 CP: 1.00D+00 1.10D+00 8.85D-01 7.73D-01 8.94D-01 E= -831.229114627894 Delta-E= -0.000000000391 Rises=F Damp=F DIIS: error= 5.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229114627894 IErMin= 6 ErrMin= 5.62D-07 ErrMax= 5.62D-07 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02-0.169D-01 0.166D-01 0.487D-01 0.268D+00 0.682D+00 Coeff: 0.111D-02-0.169D-01 0.166D-01 0.487D-01 0.268D+00 0.682D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.79D-08 MaxDP=2.10D-06 DE=-3.91D-10 OVMax= 5.94D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 7.39D-08 CP: 1.00D+00 1.10D+00 8.98D-01 7.84D-01 9.45D-01 CP: 1.01D+00 E= -831.229114627578 Delta-E= 0.000000000316 Rises=F Damp=F DIIS: error= 2.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -831.229114627894 IErMin= 7 ErrMin= 2.79D-07 ErrMax= 2.79D-07 EMaxC= 1.00D-01 BMatC= 2.50D-11 BMatP= 1.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.702D-03-0.858D-02-0.122D-01-0.814D-02 0.843D-01 0.360D+00 Coeff-Com: 0.584D+00 Coeff: 0.702D-03-0.858D-02-0.122D-01-0.814D-02 0.843D-01 0.360D+00 Coeff: 0.584D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.94D-08 MaxDP=1.19D-06 DE= 3.16D-10 OVMax= 2.67D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.97D-08 CP: 1.00D+00 1.10D+00 8.99D-01 7.96D-01 9.83D-01 CP: 1.05D+00 8.65D-01 E= -831.229114627809 Delta-E= -0.000000000231 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -831.229114627894 IErMin= 8 ErrMin= 1.45D-07 ErrMax= 1.45D-07 EMaxC= 1.00D-01 BMatC= 5.40D-12 BMatP= 2.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-03-0.149D-02-0.113D-01-0.156D-01-0.588D-02 0.714D-01 Coeff-Com: 0.339D+00 0.624D+00 Coeff: 0.185D-03-0.149D-02-0.113D-01-0.156D-01-0.588D-02 0.714D-01 Coeff: 0.339D+00 0.624D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=5.38D-07 DE=-2.31D-10 OVMax= 1.23D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.13D-08 CP: 1.00D+00 1.10D+00 9.00D-01 8.01D-01 1.00D+00 CP: 1.09D+00 9.69D-01 9.74D-01 E= -831.229114627782 Delta-E= 0.000000000026 Rises=F Damp=F DIIS: error= 2.55D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 6 EnMin= -831.229114627894 IErMin= 9 ErrMin= 2.55D-08 ErrMax= 2.55D-08 EMaxC= 1.00D-01 BMatC= 3.91D-13 BMatP= 5.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.876D-04 0.143D-02-0.987D-03-0.436D-02-0.224D-01-0.547D-01 Coeff-Com: 0.419D-02 0.201D+00 0.876D+00 Coeff: -0.876D-04 0.143D-02-0.987D-03-0.436D-02-0.224D-01-0.547D-01 Coeff: 0.419D-02 0.201D+00 0.876D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.18D-09 MaxDP=3.76D-07 DE= 2.64D-11 OVMax= 7.32D-07 SCF Done: E(UB+HF-LYP) = -831.229114628 A.U. after 9 cycles Convg = 0.9185D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627978948645D+02 PE=-3.537074666009D+03 EE= 1.381243000576D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Mon Jun 9 00:42:11 2008, MaxMem= 6291456 cpu: 385.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 9 00:42:22 2008, MaxMem= 6291456 cpu: 11.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 9 00:42:22 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 9 00:43:41 2008, MaxMem= 6291456 cpu: 78.6 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.98658767D+00 2.27981152D-01-4.87255055D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008799 0.000009182 0.000029631 2 6 0.000018492 0.000004879 0.000013530 3 6 -0.000004315 0.000009388 0.000010215 4 6 0.000029212 -0.000020107 -0.000015478 5 6 -0.000049164 0.000059807 -0.000019957 6 7 0.000038140 -0.000055122 0.000014581 7 1 0.000018772 -0.000001998 0.000004486 8 1 -0.000008920 0.000001572 0.000008291 9 1 0.000007422 0.000003760 -0.000002552 10 1 0.000007230 0.000000941 -0.000001386 11 1 0.000000213 -0.000019150 0.000005947 12 47 -0.000013289 0.000013811 0.000027392 13 47 -0.000014946 -0.000005114 -0.000043116 14 47 0.000006019 0.000009819 -0.000019129 15 47 -0.000026065 -0.000011667 -0.000012453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059807 RMS 0.000021161 Leave Link 716 at Mon Jun 9 00:43:42 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039857 RMS 0.000013008 Search for a local minimum. Step number 47 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Trust test= 1.26D+00 RLast= 1.30D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00061 0.00075 0.00130 0.00377 0.01034 Eigenvalues --- 0.01160 0.01964 0.01996 0.02019 0.02027 Eigenvalues --- 0.02034 0.02100 0.02135 0.02757 0.03324 Eigenvalues --- 0.06173 0.07136 0.07871 0.09894 0.10182 Eigenvalues --- 0.15516 0.15977 0.16000 0.16050 0.16545 Eigenvalues --- 0.21885 0.22063 0.26182 0.35297 0.35328 Eigenvalues --- 0.35402 0.35422 0.35452 0.41344 0.41967 Eigenvalues --- 0.42666 0.45525 0.49378 0.524611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.62910649D-07. Quartic linear search produced a step of 0.55516. Iteration 1 RMS(Cart)= 0.00507542 RMS(Int)= 0.00001468 Iteration 2 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65046 -0.00001 0.00000 -0.00002 -0.00002 2.65044 R2 2.57861 0.00002 -0.00003 0.00007 0.00004 2.57864 R3 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R4 2.66023 -0.00001 0.00000 0.00001 0.00001 2.66024 R5 2.05025 0.00000 0.00000 0.00000 0.00000 2.05024 R6 2.66030 0.00001 0.00000 0.00000 0.00000 2.66030 R7 2.05212 0.00000 0.00000 0.00000 0.00000 2.05212 R8 2.65068 -0.00001 -0.00001 0.00001 0.00000 2.65068 R9 2.05023 0.00000 0.00000 0.00000 0.00000 2.05022 R10 2.57852 -0.00004 0.00005 -0.00009 -0.00004 2.57848 R11 2.05006 0.00001 -0.00001 0.00001 0.00001 2.05007 R12 4.21721 0.00003 -0.00016 0.00017 0.00001 4.21722 R13 5.19739 0.00004 -0.00009 0.00077 0.00067 5.19807 R14 5.31852 0.00002 0.00052 -0.00006 0.00046 5.31899 R15 5.16058 -0.00001 -0.00013 -0.00021 -0.00033 5.16025 R16 5.26801 -0.00001 -0.00022 -0.00031 -0.00053 5.26748 A1 2.13070 0.00001 -0.00001 0.00003 0.00002 2.13072 A2 2.11140 -0.00001 0.00002 -0.00003 -0.00001 2.11139 A3 2.04109 0.00000 -0.00001 0.00000 -0.00001 2.04108 A4 2.07676 0.00000 -0.00001 0.00002 0.00000 2.07677 A5 2.08916 -0.00001 0.00006 -0.00008 -0.00002 2.08914 A6 2.11727 0.00001 -0.00004 0.00006 0.00002 2.11728 A7 2.07605 -0.00001 0.00002 -0.00004 -0.00002 2.07603 A8 2.10350 0.00001 -0.00003 0.00004 0.00001 2.10351 A9 2.10364 0.00000 0.00001 0.00000 0.00001 2.10365 A10 2.07700 0.00000 0.00000 0.00000 0.00000 2.07700 A11 2.11707 -0.00001 0.00000 0.00000 0.00000 2.11707 A12 2.08911 0.00000 0.00000 0.00000 0.00000 2.08911 A13 2.13036 0.00002 -0.00003 0.00006 0.00003 2.13039 A14 2.11179 -0.00003 0.00007 -0.00013 -0.00006 2.11173 A15 2.04104 0.00000 -0.00003 0.00006 0.00003 2.04107 A16 2.07550 -0.00003 0.00003 -0.00007 -0.00004 2.07547 A17 2.10071 0.00000 0.00009 -0.00017 -0.00008 2.10064 A18 2.10680 0.00003 -0.00013 0.00026 0.00013 2.10693 A19 2.53675 -0.00002 -0.00118 -0.00098 -0.00216 2.53459 A20 2.44915 0.00000 0.00303 -0.00042 0.00260 2.45175 A21 2.67325 -0.00002 -0.00445 -0.00382 -0.00828 2.66497 A22 3.27141 -0.00001 -0.00097 -0.00427 -0.00522 3.26618 A23 2.96659 0.00002 0.00172 -0.00062 0.00111 2.96770 A24 2.25647 0.00000 0.00020 0.00394 0.00414 2.26060 D1 -0.00012 0.00000 0.00000 -0.00004 -0.00004 -0.00015 D2 -3.14038 0.00000 0.00000 -0.00001 -0.00002 -3.14040 D3 3.14029 0.00000 0.00002 -0.00005 -0.00004 3.14025 D4 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00000 D5 -0.00043 0.00000 0.00001 0.00009 0.00009 -0.00033 D6 3.12180 0.00002 0.00002 0.00112 0.00114 3.12295 D7 -3.14087 0.00000 -0.00001 0.00010 0.00009 -3.14078 D8 -0.01865 0.00001 0.00001 0.00114 0.00114 -0.01750 D9 0.00075 0.00000 -0.00001 -0.00004 -0.00004 0.00071 D10 -3.13997 0.00000 -0.00001 -0.00003 -0.00004 -3.14001 D11 3.14100 0.00000 0.00000 -0.00006 -0.00006 3.14094 D12 0.00028 0.00000 0.00000 -0.00006 -0.00006 0.00022 D13 -0.00085 0.00000 0.00000 0.00006 0.00006 -0.00079 D14 -3.14092 0.00000 0.00001 0.00001 0.00002 -3.14090 D15 3.13987 0.00000 0.00001 0.00006 0.00007 3.13993 D16 -0.00020 0.00000 0.00001 0.00001 0.00002 -0.00018 D17 0.00032 0.00000 0.00000 -0.00001 -0.00001 0.00031 D18 -3.14004 0.00000 -0.00001 0.00006 0.00004 -3.14000 D19 3.14041 0.00000 0.00000 0.00004 0.00004 3.14045 D20 0.00005 0.00000 -0.00002 0.00011 0.00009 0.00014 D21 0.00032 0.00000 -0.00001 -0.00006 -0.00007 0.00025 D22 -3.12184 -0.00001 -0.00003 -0.00109 -0.00112 -3.12296 D23 3.14073 0.00000 0.00001 -0.00013 -0.00012 3.14061 D24 0.01857 -0.00002 -0.00001 -0.00116 -0.00117 0.01740 D25 1.62768 -0.00001 0.00240 -0.00607 -0.00367 1.62401 D26 -1.53363 0.00001 0.00242 -0.00502 -0.00260 -1.53623 D27 0.03637 0.00000 -0.00244 -0.00680 -0.00924 0.02713 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.019225 0.001800 NO RMS Displacement 0.005077 0.001200 NO Predicted change in Energy=-2.215489D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 9 00:43:45 2008, MaxMem= 6291456 cpu: 2.7 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445075 0.522313 -0.131528 2 6 0 0.085562 0.761546 1.202891 3 6 0 0.851534 0.179612 2.230687 4 6 0 1.955187 -0.623729 1.886589 5 6 0 2.256955 -0.820290 0.530929 6 7 0 1.514371 -0.256844 -0.465507 7 1 0 0.594592 0.347112 3.272406 8 1 0 -0.123279 0.953581 -0.948797 9 1 0 -0.773060 1.386666 1.424462 10 1 0 2.571121 -1.091213 2.647616 11 1 0 3.098953 -1.434300 0.229383 12 47 0 2.013664 -0.628255 -2.608648 13 47 0 1.892180 -1.930896 -5.028297 14 47 0 3.540409 0.235280 -4.809969 15 47 0 5.432007 2.166530 -5.489607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402554 0.000000 3 C 2.421304 1.407738 0.000000 4 C 2.768871 2.425268 1.407768 0.000000 5 C 2.350392 2.769239 2.421609 1.402681 0.000000 6 N 1.364559 2.421191 2.810571 2.421008 1.364474 7 H 3.411718 2.171119 1.085934 2.171230 3.412034 8 H 1.084871 2.170312 3.414441 3.853224 3.316884 9 H 2.156865 1.084943 2.178597 3.420319 3.853576 10 H 3.853203 3.420226 2.178486 1.084932 2.156956 11 H 3.316875 3.853567 3.414794 2.170612 1.084849 12 Ag 3.149667 4.491876 5.042059 4.495619 3.154839 13 Ag 5.664865 7.024302 7.630861 7.037635 5.680802 14 Ag 5.617054 6.954669 7.536843 6.935036 5.593450 15 Ag 7.502129 8.680322 9.194102 8.618706 7.432961 6 7 8 9 10 6 N 0.000000 7 H 3.896505 0.000000 8 H 2.092987 4.324546 0.000000 9 H 3.391969 2.523101 2.498427 0.000000 10 H 3.391817 2.523055 4.937120 4.338149 0.000000 11 H 2.092887 4.324956 4.180055 4.937464 2.498832 12 Ag 2.231656 6.127960 3.134300 5.300162 5.305977 13 Ag 4.874858 8.704868 5.387449 7.729672 7.751494 14 Ag 4.818856 8.603205 5.370961 7.668106 7.636405 15 Ag 6.816317 10.172695 7.276772 9.322842 9.220192 11 12 13 14 15 11 H 0.000000 12 Ag 3.143561 0.000000 13 Ag 5.417205 2.750698 0.000000 14 Ag 5.327050 2.814687 2.730687 0.000000 15 Ag 7.149543 5.272174 5.434343 2.787431 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3745340 0.1463585 0.1091730 Leave Link 202 at Mon Jun 9 00:43:49 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.7908631602 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 9 00:43:50 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 961 NPtTot= 163746 NUsed= 168102 NTot= 168118 NSgBfM= 160 160 160 160. Leave Link 302 at Mon Jun 9 00:43:57 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 9 00:43:57 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Leave Link 401 at Mon Jun 9 00:43:58 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168101 words used for storage of precomputed grid. IEnd= 270054 IEndB= 270054 NGot= 6291456 MDV= 6063803 LenX= 6063803 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229097159335 DIIS: error= 2.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229097159335 IErMin= 1 ErrMin= 2.75D-04 ErrMax= 2.75D-04 EMaxC= 1.00D-01 BMatC= 2.37D-05 BMatP= 2.37D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.59D-05 MaxDP=9.73D-04 OVMax= 1.33D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.59D-05 CP: 1.00D+00 E= -831.229114569576 Delta-E= -0.000017410241 Rises=F Damp=F DIIS: error= 4.10D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229114569576 IErMin= 2 ErrMin= 4.10D-05 ErrMax= 4.10D-05 EMaxC= 1.00D-01 BMatC= 3.33D-07 BMatP= 2.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.906D-01 0.109D+01 Coeff: -0.906D-01 0.109D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.76D-06 MaxDP=1.63D-04 DE=-1.74D-05 OVMax= 2.47D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.47D-06 CP: 1.00D+00 1.09D+00 E= -831.229114830436 Delta-E= -0.000000260859 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229114830436 IErMin= 3 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 5.64D-08 BMatP= 3.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-01 0.352D+00 0.682D+00 Coeff: -0.333D-01 0.352D+00 0.682D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=4.64D-05 DE=-2.61D-07 OVMax= 9.15D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 1.09D+00 8.32D-01 E= -831.229114842295 Delta-E= -0.000000011859 Rises=F Damp=F DIIS: error= 8.94D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229114842295 IErMin= 4 ErrMin= 8.94D-06 ErrMax= 8.94D-06 EMaxC= 1.00D-01 BMatC= 3.26D-08 BMatP= 5.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.732D-02 0.609D-01 0.429D+00 0.517D+00 Coeff: -0.732D-02 0.609D-01 0.429D+00 0.517D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.34D-07 MaxDP=2.57D-05 DE=-1.19D-08 OVMax= 4.07D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.79D-07 CP: 1.00D+00 1.09D+00 8.54D-01 7.27D-01 E= -831.229114851644 Delta-E= -0.000000009349 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229114851644 IErMin= 5 ErrMin= 2.09D-06 ErrMax= 2.09D-06 EMaxC= 1.00D-01 BMatC= 2.22D-09 BMatP= 3.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.913D-03 0.427D-04 0.165D+00 0.275D+00 0.561D+00 Coeff: -0.913D-03 0.427D-04 0.165D+00 0.275D+00 0.561D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=8.02D-06 DE=-9.35D-09 OVMax= 1.17D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.32D-07 CP: 1.00D+00 1.09D+00 8.74D-01 7.42D-01 7.86D-01 E= -831.229114852128 Delta-E= -0.000000000484 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229114852128 IErMin= 6 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 5.82D-10 BMatP= 2.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.916D-03-0.131D-01 0.181D-01 0.724D-01 0.365D+00 0.557D+00 Coeff: 0.916D-03-0.131D-01 0.181D-01 0.724D-01 0.365D+00 0.557D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=3.22D-06 DE=-4.84D-10 OVMax= 5.63D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.83D-08 CP: 1.00D+00 1.09D+00 8.82D-01 7.47D-01 8.08D-01 CP: 8.96D-01 E= -831.229114851897 Delta-E= 0.000000000231 Rises=F Damp=F DIIS: error= 3.26D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -831.229114852128 IErMin= 7 ErrMin= 3.26D-07 ErrMax= 3.26D-07 EMaxC= 1.00D-01 BMatC= 5.10D-11 BMatP= 5.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D-03-0.720D-02-0.818D-02 0.839D-02 0.135D+00 0.299D+00 Coeff-Com: 0.572D+00 Coeff: 0.599D-03-0.720D-02-0.818D-02 0.839D-02 0.135D+00 0.299D+00 Coeff: 0.572D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.18D-08 MaxDP=1.46D-06 DE= 2.31D-10 OVMax= 2.15D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.83D-08 CP: 1.00D+00 1.09D+00 8.81D-01 7.57D-01 8.44D-01 CP: 8.98D-01 8.16D-01 E= -831.229114852135 Delta-E= -0.000000000238 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.229114852135 IErMin= 8 ErrMin= 2.00D-07 ErrMax= 2.00D-07 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 5.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-03-0.239D-02-0.813D-02-0.649D-02 0.266D-01 0.977D-01 Coeff-Com: 0.352D+00 0.541D+00 Coeff: 0.228D-03-0.239D-02-0.813D-02-0.649D-02 0.266D-01 0.977D-01 Coeff: 0.352D+00 0.541D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=7.25D-07 DE=-2.38D-10 OVMax= 1.03D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.69D-08 CP: 1.00D+00 1.09D+00 8.81D-01 7.60D-01 8.54D-01 CP: 9.12D-01 8.60D-01 9.37D-01 E= -831.229114851998 Delta-E= 0.000000000137 Rises=F Damp=F DIIS: error= 3.25D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -831.229114852135 IErMin= 9 ErrMin= 3.25D-08 ErrMax= 3.25D-08 EMaxC= 1.00D-01 BMatC= 6.06D-13 BMatP= 1.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.749D-04 0.107D-02-0.329D-03-0.404D-02-0.261D-01-0.440D-01 Coeff-Com: -0.311D-01 0.158D+00 0.946D+00 Coeff: -0.749D-04 0.107D-02-0.329D-03-0.404D-02-0.261D-01-0.440D-01 Coeff: -0.311D-01 0.158D+00 0.946D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=5.76D-07 DE= 1.37D-10 OVMax= 8.18D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 4.13D-09 CP: 1.00D+00 1.09D+00 8.81D-01 7.61D-01 8.58D-01 CP: 9.36D-01 9.13D-01 1.07D+00 1.01D+00 E= -831.229114852143 Delta-E= -0.000000000145 Rises=F Damp=F DIIS: error= 1.31D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.229114852143 IErMin=10 ErrMin= 1.31D-08 ErrMax= 1.31D-08 EMaxC= 1.00D-01 BMatC= 1.10D-13 BMatP= 6.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-04 0.665D-03 0.183D-03-0.182D-02-0.147D-01-0.275D-01 Coeff-Com: -0.328D-01 0.578D-01 0.500D+00 0.518D+00 Coeff: -0.493D-04 0.665D-03 0.183D-03-0.182D-02-0.147D-01-0.275D-01 Coeff: -0.328D-01 0.578D-01 0.500D+00 0.518D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.06D-09 MaxDP=5.58D-08 DE=-1.45D-10 OVMax= 1.12D-07 SCF Done: E(UB+HF-LYP) = -831.229114852 A.U. after 10 cycles Convg = 0.2056D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627978986858D+02 PE=-3.537047219319D+03 EE= 1.381229342621D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Mon Jun 9 00:51:00 2008, MaxMem= 6291456 cpu: 419.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 9 00:51:11 2008, MaxMem= 6291456 cpu: 11.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 9 00:51:11 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 9 00:52:30 2008, MaxMem= 6291456 cpu: 78.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.98402791D+00 2.31908849D-01-4.87425272D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001720 0.000004780 0.000017898 2 6 0.000015782 0.000001209 0.000017561 3 6 -0.000003711 0.000008563 0.000007078 4 6 0.000023721 -0.000014658 -0.000011990 5 6 -0.000033481 0.000042660 -0.000015459 6 7 0.000021417 -0.000041136 0.000015736 7 1 0.000017541 -0.000002820 0.000004599 8 1 -0.000006666 0.000002340 0.000008538 9 1 0.000007244 0.000003625 -0.000000117 10 1 0.000007444 -0.000000918 -0.000002296 11 1 0.000000475 -0.000013482 0.000001997 12 47 -0.000008597 0.000009082 0.000000560 13 47 -0.000021280 -0.000003775 -0.000015374 14 47 -0.000004353 0.000007475 -0.000014751 15 47 -0.000013815 -0.000002946 -0.000013980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042660 RMS 0.000014804 Leave Link 716 at Mon Jun 9 00:52:30 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027631 RMS 0.000008004 Search for a local minimum. Step number 48 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Trust test= 1.01D+00 RLast= 1.54D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00066 0.00087 0.00118 0.00370 0.00865 Eigenvalues --- 0.01029 0.01962 0.01995 0.02019 0.02026 Eigenvalues --- 0.02033 0.02099 0.02136 0.02757 0.03258 Eigenvalues --- 0.06254 0.07146 0.07800 0.09540 0.10271 Eigenvalues --- 0.15547 0.15973 0.16000 0.16045 0.16439 Eigenvalues --- 0.21896 0.22064 0.25866 0.35297 0.35333 Eigenvalues --- 0.35402 0.35422 0.35446 0.41335 0.41992 Eigenvalues --- 0.42699 0.45512 0.49379 0.525741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.47614358D-08. Quartic linear search produced a step of 0.57784. Iteration 1 RMS(Cart)= 0.00222868 RMS(Int)= 0.00000593 Iteration 2 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65044 0.00000 -0.00001 0.00000 -0.00001 2.65043 R2 2.57864 0.00001 0.00002 0.00001 0.00003 2.57867 R3 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R4 2.66024 -0.00001 0.00001 0.00000 0.00000 2.66024 R5 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R6 2.66030 0.00001 0.00000 0.00000 0.00000 2.66029 R7 2.05212 0.00000 0.00000 0.00000 0.00000 2.05212 R8 2.65068 -0.00001 0.00000 0.00000 0.00000 2.65068 R9 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R10 2.57848 -0.00003 -0.00002 -0.00002 -0.00004 2.57844 R11 2.05007 0.00000 0.00000 0.00000 0.00001 2.05007 R12 4.21722 0.00002 0.00001 0.00009 0.00009 4.21731 R13 5.19807 0.00001 0.00039 -0.00006 0.00033 5.19840 R14 5.31899 0.00002 0.00027 0.00015 0.00042 5.31941 R15 5.16025 0.00000 -0.00019 0.00003 -0.00016 5.16009 R16 5.26748 0.00000 -0.00031 0.00017 -0.00014 5.26734 A1 2.13072 0.00001 0.00001 0.00001 0.00002 2.13074 A2 2.11139 -0.00001 -0.00001 -0.00001 -0.00002 2.11137 A3 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 A4 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A5 2.08914 -0.00001 -0.00001 -0.00001 -0.00002 2.08912 A6 2.11728 0.00001 0.00001 0.00001 0.00001 2.11730 A7 2.07603 -0.00001 -0.00001 -0.00001 -0.00002 2.07601 A8 2.10351 0.00001 0.00001 0.00001 0.00001 2.10352 A9 2.10365 0.00000 0.00000 0.00000 0.00001 2.10365 A10 2.07700 0.00000 0.00000 0.00000 0.00000 2.07700 A11 2.11707 0.00000 0.00000 0.00000 0.00000 2.11707 A12 2.08911 0.00000 0.00000 0.00000 0.00000 2.08911 A13 2.13039 0.00002 0.00002 0.00001 0.00003 2.13042 A14 2.11173 -0.00002 -0.00003 -0.00001 -0.00005 2.11168 A15 2.04107 0.00000 0.00002 0.00000 0.00002 2.04109 A16 2.07547 -0.00002 -0.00002 -0.00002 -0.00004 2.07543 A17 2.10064 0.00000 -0.00004 -0.00008 -0.00012 2.10051 A18 2.10693 0.00002 0.00008 0.00010 0.00018 2.10711 A19 2.53459 -0.00001 -0.00125 -0.00007 -0.00132 2.53327 A20 2.45175 0.00000 0.00150 0.00285 0.00434 2.45609 A21 2.66497 -0.00001 -0.00479 -0.00294 -0.00773 2.65724 A22 3.26618 0.00000 -0.00302 0.00007 -0.00293 3.26325 A23 2.96770 0.00000 0.00064 0.00148 0.00213 2.96983 A24 2.26060 0.00000 0.00239 -0.00270 -0.00031 2.26029 D1 -0.00015 0.00000 -0.00002 0.00001 -0.00002 -0.00017 D2 -3.14040 0.00000 -0.00001 0.00000 -0.00002 -3.14042 D3 3.14025 0.00000 -0.00002 0.00000 -0.00002 3.14023 D4 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 D5 -0.00033 0.00000 0.00005 0.00000 0.00005 -0.00028 D6 3.12295 0.00001 0.00066 0.00045 0.00111 3.12405 D7 -3.14078 0.00000 0.00005 0.00000 0.00006 -3.14072 D8 -0.01750 0.00001 0.00066 0.00045 0.00111 -0.01639 D9 0.00071 0.00000 -0.00003 -0.00001 -0.00004 0.00067 D10 -3.14001 0.00000 -0.00003 -0.00001 -0.00004 -3.14005 D11 3.14094 0.00000 -0.00004 -0.00001 -0.00004 3.14090 D12 0.00022 0.00000 -0.00004 0.00000 -0.00004 0.00018 D13 -0.00079 0.00000 0.00004 0.00002 0.00006 -0.00073 D14 -3.14090 0.00000 0.00001 0.00003 0.00004 -3.14085 D15 3.13993 0.00000 0.00004 0.00002 0.00006 3.13999 D16 -0.00018 0.00000 0.00001 0.00003 0.00004 -0.00014 D17 0.00031 0.00000 0.00000 -0.00002 -0.00003 0.00029 D18 -3.14000 0.00000 0.00002 0.00004 0.00007 -3.13993 D19 3.14045 0.00000 0.00002 -0.00003 -0.00001 3.14044 D20 0.00014 0.00000 0.00005 0.00004 0.00009 0.00022 D21 0.00025 0.00000 -0.00004 0.00001 -0.00003 0.00022 D22 -3.12296 -0.00001 -0.00065 -0.00044 -0.00109 -3.12405 D23 3.14061 0.00000 -0.00007 -0.00005 -0.00012 3.14049 D24 0.01740 -0.00001 -0.00068 -0.00050 -0.00118 0.01622 D25 1.62401 0.00000 -0.00212 0.00433 0.00221 1.62622 D26 -1.53623 0.00001 -0.00150 0.00479 0.00328 -1.53295 D27 0.02713 0.00000 -0.00534 -0.00069 -0.00603 0.02110 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.009360 0.001800 NO RMS Displacement 0.002232 0.001200 NO Predicted change in Energy=-4.601759D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 9 00:52:32 2008, MaxMem= 6291456 cpu: 2.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444227 0.521122 -0.131259 2 6 0 0.085263 0.761286 1.203134 3 6 0 0.851730 0.180175 2.231030 4 6 0 1.955280 -0.623342 1.887023 5 6 0 2.256490 -0.820824 0.531372 6 7 0 1.513477 -0.258160 -0.465158 7 1 0 0.595245 0.348428 3.272740 8 1 0 -0.124542 0.951732 -0.948588 9 1 0 -0.773330 1.386484 1.424598 10 1 0 2.571568 -1.090251 2.648114 11 1 0 3.098371 -1.435059 0.229946 12 47 0 2.012910 -0.629182 -2.608383 13 47 0 1.891566 -1.926848 -5.030911 14 47 0 3.544195 0.235243 -4.806487 15 47 0 5.432820 2.166309 -5.494560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402547 0.000000 3 C 2.421304 1.407740 0.000000 4 C 2.768851 2.425255 1.407766 0.000000 5 C 2.350361 2.769218 2.421609 1.402682 0.000000 6 N 1.364574 2.421211 2.810601 2.421012 1.364453 7 H 3.411720 2.171129 1.085934 2.171231 3.412036 8 H 1.084873 2.170298 3.414436 3.853207 3.316858 9 H 2.156846 1.084942 2.178608 3.420314 3.853553 10 H 3.853183 3.420215 2.178482 1.084931 2.156957 11 H 3.316865 3.853550 3.414779 2.170586 1.084852 12 Ag 3.149621 4.491869 5.042154 4.495779 3.155015 13 Ag 5.665152 7.025106 7.632601 7.039957 5.682909 14 Ag 5.616875 6.953882 7.535187 6.932884 5.591618 15 Ag 7.507176 8.685019 9.198688 8.623410 7.438003 6 7 8 9 10 6 N 0.000000 7 H 3.896534 0.000000 8 H 2.093000 4.324543 0.000000 9 H 3.391978 2.523130 2.498389 0.000000 10 H 3.391813 2.523055 4.937101 4.338150 0.000000 11 H 2.092881 4.324935 4.180057 4.937445 2.498790 12 Ag 2.231705 6.128059 3.134153 5.300092 5.306171 13 Ag 4.875816 8.706776 5.386677 7.730035 7.754336 14 Ag 4.818133 8.601338 5.371813 7.667646 7.633742 15 Ag 6.821597 10.177051 7.281849 9.327334 9.224700 11 12 13 14 15 11 H 0.000000 12 Ag 3.143847 0.000000 13 Ag 5.419857 2.750874 0.000000 14 Ag 5.324878 2.814911 2.730602 0.000000 15 Ag 7.154682 5.276416 5.432254 2.787358 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3750184 0.1462068 0.1091279 Leave Link 202 at Mon Jun 9 00:52:33 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.7324679182 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 9 00:52:34 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2509 LenP2D= 11239. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 961 NPtTot= 163746 NUsed= 168102 NTot= 168118 NSgBfM= 160 160 160 160. Leave Link 302 at Mon Jun 9 00:52:42 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 9 00:52:42 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Leave Link 401 at Mon Jun 9 00:52:43 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168101 words used for storage of precomputed grid. IEnd= 270054 IEndB= 270054 NGot= 6291456 MDV= 6063803 LenX= 6063803 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229112419759 DIIS: error= 9.21D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229112419759 IErMin= 1 ErrMin= 9.21D-05 ErrMax= 9.21D-05 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 2.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.62D-05 MaxDP=4.76D-04 OVMax= 6.74D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.62D-05 CP: 1.00D+00 E= -831.229114861671 Delta-E= -0.000002441912 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229114861671 IErMin= 2 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 4.11D-08 BMatP= 2.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.783D-01 0.108D+01 Coeff: -0.783D-01 0.108D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=5.68D-05 DE=-2.44D-06 OVMax= 1.11D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.21D-06 CP: 1.00D+00 1.09D+00 E= -831.229114898680 Delta-E= -0.000000037009 Rises=F Damp=F DIIS: error= 5.61D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229114898680 IErMin= 3 ErrMin= 5.61D-06 ErrMax= 5.61D-06 EMaxC= 1.00D-01 BMatC= 2.17D-08 BMatP= 4.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-01 0.512D+00 0.531D+00 Coeff: -0.421D-01 0.512D+00 0.531D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=2.77D-05 DE=-3.70D-08 OVMax= 5.20D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 9.40D-07 CP: 1.00D+00 1.09D+00 8.10D-01 E= -831.229114904600 Delta-E= -0.000000005919 Rises=F Damp=F DIIS: error= 3.35D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229114904600 IErMin= 4 ErrMin= 3.35D-06 ErrMax= 3.35D-06 EMaxC= 1.00D-01 BMatC= 6.57D-09 BMatP= 2.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.719D-02 0.589D-01 0.347D+00 0.602D+00 Coeff: -0.719D-02 0.589D-01 0.347D+00 0.602D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.92D-07 MaxDP=1.24D-05 DE=-5.92D-09 OVMax= 1.90D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.30D-07 CP: 1.00D+00 1.09D+00 8.79D-01 8.46D-01 E= -831.229114906220 Delta-E= -0.000000001620 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229114906220 IErMin= 5 ErrMin= 1.68D-06 ErrMax= 1.68D-06 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 6.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-04-0.189D-01 0.173D+00 0.385D+00 0.460D+00 Coeff: -0.620D-04-0.189D-01 0.173D+00 0.385D+00 0.460D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=4.93D-06 DE=-1.62D-09 OVMax= 7.06D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.28D-07 CP: 1.00D+00 1.09D+00 9.01D-01 8.55D-01 8.52D-01 E= -831.229114906711 Delta-E= -0.000000000491 Rises=F Damp=F DIIS: error= 3.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229114906711 IErMin= 6 ErrMin= 3.74D-07 ErrMax= 3.74D-07 EMaxC= 1.00D-01 BMatC= 6.52D-11 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-02-0.202D-01 0.109D-01 0.487D-01 0.199D+00 0.761D+00 Coeff: 0.133D-02-0.202D-01 0.109D-01 0.487D-01 0.199D+00 0.761D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.90D-08 MaxDP=1.85D-06 DE=-4.91D-10 OVMax= 5.33D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.58D-08 CP: 1.00D+00 1.09D+00 9.17D-01 8.64D-01 9.03D-01 CP: 1.06D+00 E= -831.229114906429 Delta-E= 0.000000000283 Rises=F Damp=F DIIS: error= 7.42D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -831.229114906711 IErMin= 7 ErrMin= 7.42D-08 ErrMax= 7.42D-08 EMaxC= 1.00D-01 BMatC= 6.49D-12 BMatP= 6.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.505D-03-0.548D-02-0.166D-01-0.217D-01 0.219D-01 0.274D+00 Coeff-Com: 0.747D+00 Coeff: 0.505D-03-0.548D-02-0.166D-01-0.217D-01 0.219D-01 0.274D+00 Coeff: 0.747D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.90D-08 MaxDP=8.51D-07 DE= 2.83D-10 OVMax= 1.94D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.09D+00 9.18D-01 8.80D-01 9.46D-01 CP: 1.13D+00 9.75D-01 E= -831.229114907119 Delta-E= -0.000000000690 Rises=F Damp=F DIIS: error= 5.81D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.229114907119 IErMin= 8 ErrMin= 5.81D-08 ErrMax= 5.81D-08 EMaxC= 1.00D-01 BMatC= 1.73D-12 BMatP= 6.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.860D-04-0.786D-04-0.973D-02-0.177D-01-0.150D-01 0.413D-01 Coeff-Com: 0.381D+00 0.620D+00 Coeff: 0.860D-04-0.786D-04-0.973D-02-0.177D-01-0.150D-01 0.413D-01 Coeff: 0.381D+00 0.620D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=3.94D-07 DE=-6.90D-10 OVMax= 6.25D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 7.98D-09 CP: 1.00D+00 1.09D+00 9.18D-01 8.84D-01 9.59D-01 CP: 1.16D+00 1.04D+00 9.46D-01 E= -831.229114907063 Delta-E= 0.000000000056 Rises=F Damp=F DIIS: error= 3.47D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -831.229114907119 IErMin= 9 ErrMin= 3.47D-08 ErrMax= 3.47D-08 EMaxC= 1.00D-01 BMatC= 3.83D-13 BMatP= 1.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.775D-04 0.140D-02-0.128D-02-0.552D-02-0.146D-01-0.438D-01 Coeff-Com: 0.364D-01 0.349D+00 0.678D+00 Coeff: -0.775D-04 0.140D-02-0.128D-02-0.552D-02-0.146D-01-0.438D-01 Coeff: 0.364D-01 0.349D+00 0.678D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.15D-09 MaxDP=1.66D-07 DE= 5.59D-11 OVMax= 4.57D-07 SCF Done: E(UB+HF-LYP) = -831.229114907 A.U. after 9 cycles Convg = 0.5149D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627979292065D+02 PE=-3.536931166881D+03 EE= 1.381171654849D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Mon Jun 9 00:59:07 2008, MaxMem= 6291456 cpu: 382.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2509 LenP2D= 11239. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 9 00:59:18 2008, MaxMem= 6291456 cpu: 11.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 9 00:59:18 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 9 01:00:37 2008, MaxMem= 6291456 cpu: 78.5 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.98431505D+00 2.33798230D-01-4.87750124D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000895 0.000001941 0.000008993 2 6 0.000013346 -0.000001132 0.000019124 3 6 -0.000002496 0.000008006 0.000004499 4 6 0.000019446 -0.000011256 -0.000008729 5 6 -0.000020204 0.000020760 -0.000012033 6 7 0.000010773 -0.000017129 0.000012717 7 1 0.000016379 -0.000003275 0.000004599 8 1 -0.000004524 0.000003322 0.000008911 9 1 0.000006991 0.000003593 0.000001646 10 1 0.000007902 -0.000001656 -0.000002825 11 1 0.000001473 -0.000008468 -0.000000653 12 47 -0.000008668 0.000000129 -0.000009907 13 47 -0.000022461 -0.000002521 0.000002560 14 47 -0.000010049 0.000007204 -0.000016597 15 47 -0.000008801 0.000000483 -0.000012307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022461 RMS 0.000010359 Leave Link 716 at Mon Jun 9 01:00:37 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015934 RMS 0.000004950 Search for a local minimum. Step number 49 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Trust test= 1.19D+00 RLast= 1.23D-02 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00060 0.00078 0.00125 0.00372 0.00776 Eigenvalues --- 0.00987 0.01962 0.01996 0.02019 0.02025 Eigenvalues --- 0.02033 0.02098 0.02136 0.02756 0.03223 Eigenvalues --- 0.06588 0.07171 0.07636 0.09307 0.10359 Eigenvalues --- 0.15555 0.15952 0.16000 0.16039 0.16296 Eigenvalues --- 0.21901 0.22064 0.25432 0.35297 0.35332 Eigenvalues --- 0.35402 0.35422 0.35440 0.41327 0.42019 Eigenvalues --- 0.42830 0.45509 0.49275 0.525181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.28635734D-08. Quartic linear search produced a step of -0.19537. Iteration 1 RMS(Cart)= 0.00173504 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65043 0.00000 0.00000 0.00000 0.00001 2.65043 R2 2.57867 0.00001 -0.00001 0.00001 0.00000 2.57867 R3 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R4 2.66024 -0.00001 0.00000 -0.00001 -0.00001 2.66024 R5 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R6 2.66029 0.00001 0.00000 0.00001 0.00001 2.66030 R7 2.05212 0.00000 0.00000 0.00000 0.00000 2.05212 R8 2.65068 0.00000 0.00000 -0.00001 -0.00001 2.65068 R9 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R10 2.57844 -0.00002 0.00001 -0.00001 -0.00001 2.57843 R11 2.05007 0.00000 0.00000 0.00000 0.00000 2.05008 R12 4.21731 0.00001 -0.00002 0.00008 0.00006 4.21737 R13 5.19840 0.00000 -0.00007 0.00011 0.00005 5.19844 R14 5.31941 0.00001 -0.00008 0.00011 0.00003 5.31944 R15 5.16009 0.00001 0.00003 0.00003 0.00006 5.16015 R16 5.26734 0.00001 0.00003 0.00005 0.00008 5.26743 A1 2.13074 0.00000 0.00000 0.00001 0.00001 2.13074 A2 2.11137 -0.00001 0.00000 -0.00002 -0.00002 2.11136 A3 2.04108 0.00000 0.00000 0.00001 0.00001 2.04108 A4 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A5 2.08912 -0.00001 0.00000 -0.00003 -0.00002 2.08909 A6 2.11730 0.00001 0.00000 0.00002 0.00002 2.11732 A7 2.07601 -0.00001 0.00000 -0.00001 -0.00001 2.07600 A8 2.10352 0.00001 0.00000 0.00002 0.00002 2.10354 A9 2.10365 0.00000 0.00000 -0.00001 -0.00001 2.10365 A10 2.07700 0.00000 0.00000 0.00000 0.00000 2.07701 A11 2.11707 0.00000 0.00000 -0.00001 -0.00001 2.11706 A12 2.08911 0.00000 0.00000 0.00001 0.00001 2.08912 A13 2.13042 0.00001 -0.00001 0.00002 0.00001 2.13043 A14 2.11168 -0.00001 0.00001 -0.00003 -0.00002 2.11166 A15 2.04109 0.00000 0.00000 0.00001 0.00001 2.04109 A16 2.07543 -0.00001 0.00001 -0.00002 -0.00001 2.07542 A17 2.10051 0.00000 0.00002 -0.00004 -0.00002 2.10049 A18 2.10711 0.00001 -0.00003 0.00007 0.00003 2.10715 A19 2.53327 0.00000 0.00026 0.00013 0.00039 2.53365 A20 2.45609 0.00000 -0.00085 -0.00016 -0.00101 2.45508 A21 2.65724 0.00001 0.00151 0.00154 0.00304 2.66028 A22 3.26325 0.00000 0.00057 0.00165 0.00222 3.26547 A23 2.96983 -0.00001 -0.00042 0.00047 0.00005 2.96988 A24 2.26029 0.00000 0.00006 -0.00123 -0.00117 2.25913 D1 -0.00017 0.00000 0.00000 -0.00001 -0.00001 -0.00018 D2 -3.14042 0.00000 0.00000 -0.00001 -0.00001 -3.14043 D3 3.14023 0.00000 0.00000 -0.00002 -0.00002 3.14021 D4 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00004 D5 -0.00028 0.00000 -0.00001 0.00004 0.00003 -0.00025 D6 3.12405 0.00000 -0.00022 0.00041 0.00019 3.12424 D7 -3.14072 0.00000 -0.00001 0.00004 0.00003 -3.14069 D8 -0.01639 0.00000 -0.00022 0.00041 0.00019 -0.01619 D9 0.00067 0.00000 0.00001 -0.00002 -0.00001 0.00066 D10 -3.14005 0.00000 0.00001 -0.00001 0.00000 -3.14005 D11 3.14090 0.00000 0.00001 -0.00002 -0.00001 3.14088 D12 0.00018 0.00000 0.00001 -0.00001 0.00000 0.00018 D13 -0.00073 0.00000 -0.00001 0.00003 0.00002 -0.00071 D14 -3.14085 0.00000 -0.00001 0.00003 0.00002 -3.14084 D15 3.13999 0.00000 -0.00001 0.00002 0.00001 3.14000 D16 -0.00014 0.00000 -0.00001 0.00002 0.00001 -0.00013 D17 0.00029 0.00000 0.00001 0.00000 0.00000 0.00029 D18 -3.13993 0.00000 -0.00001 0.00004 0.00003 -3.13990 D19 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D20 0.00022 0.00000 -0.00002 0.00004 0.00003 0.00025 D21 0.00022 0.00000 0.00001 -0.00003 -0.00002 0.00020 D22 -3.12405 0.00000 0.00021 -0.00040 -0.00019 -3.12423 D23 3.14049 0.00000 0.00002 -0.00008 -0.00005 3.14044 D24 0.01622 0.00000 0.00023 -0.00044 -0.00021 0.01601 D25 1.62622 0.00000 -0.00043 0.00103 0.00060 1.62681 D26 -1.53295 0.00000 -0.00064 0.00140 0.00076 -1.53219 D27 0.02110 0.00000 0.00118 0.00315 0.00433 0.02543 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006762 0.001800 NO RMS Displacement 0.001737 0.001200 NO Predicted change in Energy=-2.234396D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 9 01:00:39 2008, MaxMem= 6291456 cpu: 2.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443389 0.520481 -0.131157 2 6 0 0.084675 0.760475 1.203336 3 6 0 0.851973 0.180111 2.231030 4 6 0 1.956073 -0.622528 1.886717 5 6 0 2.256986 -0.819883 0.530985 6 7 0 1.513184 -0.257928 -0.465351 7 1 0 0.595712 0.348243 3.272814 8 1 0 -0.126038 0.950529 -0.948324 9 1 0 -0.774371 1.384977 1.425006 10 1 0 2.572998 -1.088860 2.647645 11 1 0 3.099260 -1.433477 0.229347 12 47 0 2.012380 -0.628420 -2.608756 13 47 0 1.889938 -1.926098 -5.031251 14 47 0 3.542713 0.235995 -4.807546 15 47 0 5.436398 2.163494 -5.491882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402550 0.000000 3 C 2.421305 1.407737 0.000000 4 C 2.768844 2.425250 1.407770 0.000000 5 C 2.350349 2.769210 2.421611 1.402678 0.000000 6 N 1.364576 2.421219 2.810613 2.421014 1.364449 7 H 3.411727 2.171136 1.085934 2.171231 3.412034 8 H 1.084873 2.170291 3.414431 3.853200 3.316853 9 H 2.156834 1.084942 2.178617 3.420318 3.853544 10 H 3.853175 3.420208 2.178482 1.084931 2.156957 11 H 3.316861 3.853544 3.414776 2.170573 1.084854 12 Ag 3.149636 4.491896 5.042201 4.495830 3.155070 13 Ag 5.664731 7.024723 7.632445 7.040025 5.683037 14 Ag 5.617416 6.954410 7.535566 6.933084 5.591770 15 Ag 7.507797 8.685353 9.197507 8.620807 7.435329 6 7 8 9 10 6 N 0.000000 7 H 3.896546 0.000000 8 H 2.093007 4.324543 0.000000 9 H 3.391974 2.523160 2.498355 0.000000 10 H 3.391814 2.523046 4.937094 4.338156 0.000000 11 H 2.092883 4.324924 4.180064 4.937438 2.498775 12 Ag 2.231736 6.128106 3.134157 5.300093 5.306228 13 Ag 4.875672 8.706615 5.386040 7.729490 7.754546 14 Ag 4.818465 8.601723 5.372512 7.668251 7.633837 15 Ag 6.820624 10.175818 7.283948 9.328616 9.221105 11 12 13 14 15 11 H 0.000000 12 Ag 3.143924 0.000000 13 Ag 5.420243 2.750898 0.000000 14 Ag 5.324855 2.814927 2.730633 0.000000 15 Ag 7.150726 5.275519 5.432708 2.787401 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3748879 0.1462408 0.1091356 Leave Link 202 at Mon Jun 9 01:00:41 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.7363871554 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 9 01:00:42 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 961 NPtTot= 163746 NUsed= 168102 NTot= 168118 NSgBfM= 160 160 160 160. Leave Link 302 at Mon Jun 9 01:00:49 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 9 01:00:49 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Leave Link 401 at Mon Jun 9 01:00:50 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168101 words used for storage of precomputed grid. IEnd= 270054 IEndB= 270054 NGot= 6291456 MDV= 6063803 LenX= 6063803 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229113122773 DIIS: error= 9.54D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229113122773 IErMin= 1 ErrMin= 9.54D-05 ErrMax= 9.54D-05 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 2.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=3.82D-04 OVMax= 4.28D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.61D-05 CP: 1.00D+00 E= -831.229114905108 Delta-E= -0.000001782334 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229114905108 IErMin= 2 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 3.30D-08 BMatP= 2.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.900D-01 0.109D+01 Coeff: -0.900D-01 0.109D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=6.12D-05 DE=-1.78D-06 OVMax= 1.01D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.83D-06 CP: 1.00D+00 1.08D+00 E= -831.229114932456 Delta-E= -0.000000027348 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229114932456 IErMin= 3 ErrMin= 3.01D-06 ErrMax= 3.01D-06 EMaxC= 1.00D-01 BMatC= 4.28D-09 BMatP= 3.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-01 0.308D+00 0.722D+00 Coeff: -0.295D-01 0.308D+00 0.722D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.55D-07 MaxDP=1.48D-05 DE=-2.73D-08 OVMax= 3.12D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.60D-07 CP: 1.00D+00 1.09D+00 8.26D-01 E= -831.229114933726 Delta-E= -0.000000001270 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229114933726 IErMin= 4 ErrMin= 2.36D-06 ErrMax= 2.36D-06 EMaxC= 1.00D-01 BMatC= 2.84D-09 BMatP= 4.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.770D-02 0.649D-01 0.447D+00 0.496D+00 Coeff: -0.770D-02 0.649D-01 0.447D+00 0.496D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=7.13D-06 DE=-1.27D-09 OVMax= 1.17D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.10D-07 CP: 1.00D+00 1.09D+00 8.51D-01 8.05D-01 E= -831.229114934732 Delta-E= -0.000000001006 Rises=F Damp=F DIIS: error= 8.17D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229114934732 IErMin= 5 ErrMin= 8.17D-07 ErrMax= 8.17D-07 EMaxC= 1.00D-01 BMatC= 3.11D-10 BMatP= 2.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.669D-03-0.293D-02 0.170D+00 0.291D+00 0.543D+00 Coeff: -0.669D-03-0.293D-02 0.170D+00 0.291D+00 0.543D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=3.08D-06 DE=-1.01D-09 OVMax= 4.23D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 8.11D-08 CP: 1.00D+00 1.09D+00 8.73D-01 8.05D-01 7.88D-01 E= -831.229114934478 Delta-E= 0.000000000254 Rises=F Damp=F DIIS: error= 3.26D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -831.229114934732 IErMin= 6 ErrMin= 3.26D-07 ErrMax= 3.26D-07 EMaxC= 1.00D-01 BMatC= 5.74D-11 BMatP= 3.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-02-0.147D-01 0.188D-01 0.843D-01 0.335D+00 0.575D+00 Coeff: 0.105D-02-0.147D-01 0.188D-01 0.843D-01 0.335D+00 0.575D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.76D-08 MaxDP=1.22D-06 DE= 2.54D-10 OVMax= 2.28D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.27D-08 CP: 1.00D+00 1.09D+00 8.82D-01 8.10D-01 8.29D-01 CP: 9.57D-01 E= -831.229114934667 Delta-E= -0.000000000189 Rises=F Damp=F DIIS: error= 7.18D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -831.229114934732 IErMin= 7 ErrMin= 7.18D-08 ErrMax= 7.18D-08 EMaxC= 1.00D-01 BMatC= 4.14D-12 BMatP= 5.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.568D-03-0.643D-02-0.138D-01-0.708D-04 0.783D-01 0.263D+00 Coeff-Com: 0.678D+00 Coeff: 0.568D-03-0.643D-02-0.138D-01-0.708D-04 0.783D-01 0.263D+00 Coeff: 0.678D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=6.43D-07 DE=-1.89D-10 OVMax= 1.02D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 1.09D+00 8.81D-01 8.29D-01 8.66D-01 CP: 9.74D-01 8.60D-01 E= -831.229114934674 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 6.54D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -831.229114934732 IErMin= 8 ErrMin= 6.54D-08 ErrMax= 6.54D-08 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 4.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.214D-02-0.103D-01-0.917D-02 0.107D-01 0.919D-01 Coeff-Com: 0.387D+00 0.531D+00 Coeff: 0.219D-03-0.214D-02-0.103D-01-0.917D-02 0.107D-01 0.919D-01 Coeff: 0.387D+00 0.531D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.18D-09 MaxDP=2.09D-07 DE=-6.59D-12 OVMax= 3.46D-07 SCF Done: E(UB+HF-LYP) = -831.229114935 A.U. after 8 cycles Convg = 0.6175D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627979313293D+02 PE=-3.536938956848D+03 EE= 1.381175523429D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Mon Jun 9 01:06:36 2008, MaxMem= 6291456 cpu: 344.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Mon Jun 9 01:06:47 2008, MaxMem= 6291456 cpu: 11.1 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 9 01:06:47 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 9 01:08:06 2008, MaxMem= 6291456 cpu: 78.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.98535618D+00 2.32768872D-01-4.87643756D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000750 0.000002949 0.000008957 2 6 0.000011487 -0.000000858 0.000014906 3 6 0.000001408 0.000005135 0.000004250 4 6 0.000015068 -0.000008531 -0.000005398 5 6 -0.000014818 0.000014825 -0.000012182 6 7 0.000008928 -0.000012152 0.000010441 7 1 0.000015481 -0.000002374 0.000004428 8 1 -0.000002939 0.000003471 0.000008243 9 1 0.000007252 0.000003254 0.000003797 10 1 0.000008220 -0.000002098 -0.000003158 11 1 0.000001444 -0.000006449 -0.000001721 12 47 -0.000010372 -0.000001921 -0.000009365 13 47 -0.000021403 -0.000000490 0.000002514 14 47 -0.000009216 0.000005802 -0.000012865 15 47 -0.000011289 -0.000000563 -0.000012849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021403 RMS 0.000008875 Leave Link 716 at Mon Jun 9 01:08:07 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013146 RMS 0.000003666 Search for a local minimum. Step number 50 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Trust test= 1.24D+00 RLast= 6.05D-03 DXMaxT set to 5.44D-01 Eigenvalues --- 0.00058 0.00085 0.00125 0.00372 0.00696 Eigenvalues --- 0.00956 0.01962 0.01996 0.02019 0.02025 Eigenvalues --- 0.02033 0.02097 0.02136 0.02751 0.03182 Eigenvalues --- 0.06527 0.07235 0.07418 0.08943 0.10202 Eigenvalues --- 0.15119 0.15850 0.16000 0.16034 0.16140 Eigenvalues --- 0.21857 0.22060 0.24589 0.35295 0.35309 Eigenvalues --- 0.35402 0.35422 0.35434 0.41318 0.42019 Eigenvalues --- 0.42912 0.45510 0.48572 0.520351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.42825. Iteration 1 RMS(Cart)= 0.00047684 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65043 0.00000 0.00000 0.00000 0.00000 2.65043 R2 2.57867 0.00001 0.00000 0.00002 0.00002 2.57869 R3 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R4 2.66024 0.00000 0.00000 0.00000 -0.00001 2.66023 R5 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R6 2.66030 0.00000 0.00000 0.00001 0.00001 2.66031 R7 2.05212 0.00000 0.00000 0.00000 0.00000 2.05212 R8 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R9 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R10 2.57843 -0.00001 0.00000 -0.00003 -0.00004 2.57840 R11 2.05008 0.00000 0.00000 0.00001 0.00001 2.05009 R12 4.21737 0.00001 0.00003 0.00012 0.00014 4.21752 R13 5.19844 0.00000 0.00002 -0.00001 0.00001 5.19846 R14 5.31944 0.00001 0.00001 0.00021 0.00022 5.31966 R15 5.16015 0.00001 0.00003 0.00003 0.00005 5.16020 R16 5.26743 0.00000 0.00003 0.00000 0.00003 5.26746 A1 2.13074 0.00000 0.00000 0.00001 0.00002 2.13076 A2 2.11136 0.00000 -0.00001 -0.00002 -0.00003 2.11133 A3 2.04108 0.00000 0.00000 0.00001 0.00001 2.04109 A4 2.07677 0.00000 0.00000 0.00001 0.00001 2.07678 A5 2.08909 -0.00001 -0.00001 -0.00005 -0.00006 2.08904 A6 2.11732 0.00001 0.00001 0.00004 0.00005 2.11737 A7 2.07600 0.00000 0.00000 -0.00002 -0.00002 2.07598 A8 2.10354 0.00001 0.00001 0.00003 0.00003 2.10357 A9 2.10365 0.00000 0.00000 -0.00001 -0.00001 2.10364 A10 2.07701 0.00000 0.00000 0.00000 0.00000 2.07701 A11 2.11706 0.00000 0.00000 -0.00001 -0.00001 2.11705 A12 2.08912 0.00000 0.00000 0.00000 0.00001 2.08913 A13 2.13043 0.00001 0.00001 0.00003 0.00003 2.13047 A14 2.11166 -0.00001 -0.00001 -0.00006 -0.00007 2.11159 A15 2.04109 0.00000 0.00000 0.00003 0.00003 2.04112 A16 2.07542 -0.00001 -0.00001 -0.00003 -0.00004 2.07538 A17 2.10049 0.00000 -0.00001 0.00004 0.00004 2.10053 A18 2.10715 0.00000 0.00001 -0.00001 0.00000 2.10715 A19 2.53365 0.00000 0.00017 -0.00016 0.00001 2.53366 A20 2.45508 0.00000 -0.00043 0.00017 -0.00026 2.45482 A21 2.66028 0.00000 0.00130 -0.00033 0.00097 2.66125 A22 3.26547 0.00000 0.00095 0.00012 0.00107 3.26654 A23 2.96988 0.00000 0.00002 -0.00017 -0.00015 2.96973 A24 2.25913 0.00000 -0.00050 0.00077 0.00027 2.25939 D1 -0.00018 0.00000 0.00000 0.00000 -0.00001 -0.00019 D2 -3.14043 0.00000 0.00000 0.00000 -0.00001 -3.14043 D3 3.14021 0.00000 -0.00001 0.00000 -0.00001 3.14020 D4 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00004 D5 -0.00025 0.00000 0.00001 0.00001 0.00002 -0.00023 D6 3.12424 0.00000 0.00008 0.00018 0.00026 3.12450 D7 -3.14069 0.00000 0.00001 0.00001 0.00002 -3.14067 D8 -0.01619 0.00000 0.00008 0.00018 0.00026 -0.01593 D9 0.00066 0.00000 -0.00001 -0.00001 -0.00001 0.00064 D10 -3.14005 0.00000 0.00000 -0.00001 -0.00001 -3.14006 D11 3.14088 0.00000 -0.00001 -0.00001 -0.00001 3.14087 D12 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00016 D13 -0.00071 0.00000 0.00001 0.00001 0.00002 -0.00069 D14 -3.14084 0.00000 0.00001 0.00000 0.00000 -3.14083 D15 3.14000 0.00000 0.00000 0.00002 0.00002 3.14002 D16 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D17 0.00029 0.00000 0.00000 -0.00001 -0.00001 0.00028 D18 -3.13990 0.00000 0.00001 0.00002 0.00003 -3.13987 D19 3.14044 0.00000 0.00000 0.00001 0.00001 3.14044 D20 0.00025 0.00000 0.00001 0.00003 0.00005 0.00030 D21 0.00020 0.00000 -0.00001 0.00000 -0.00001 0.00019 D22 -3.12423 0.00000 -0.00008 -0.00017 -0.00025 -3.12448 D23 3.14044 0.00000 -0.00002 -0.00003 -0.00005 3.14039 D24 0.01601 0.00000 -0.00009 -0.00020 -0.00029 0.01572 D25 1.62681 0.00000 0.00026 -0.00047 -0.00022 1.62660 D26 -1.53219 0.00000 0.00033 -0.00030 0.00003 -1.53216 D27 0.02543 0.00000 0.00186 -0.00032 0.00154 0.02697 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001756 0.001800 YES RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-6.868300D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4025 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3646 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0849 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4077 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0849 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4078 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0859 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4027 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0849 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3644 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0849 -DE/DX = 0.0 ! ! R12 R(6,12) 2.2317 -DE/DX = 0.0 ! ! R13 R(12,13) 2.7509 -DE/DX = 0.0 ! ! R14 R(12,14) 2.8149 -DE/DX = 0.0 ! ! R15 R(13,14) 2.7306 -DE/DX = 0.0 ! ! R16 R(14,15) 2.7874 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.0826 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.9718 -DE/DX = 0.0 ! ! A3 A(6,1,8) 116.9456 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.9903 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.6962 -DE/DX = 0.0 ! ! A6 A(3,2,9) 121.3135 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.946 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.5239 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.53 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0037 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.2986 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.6977 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.0649 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.9892 -DE/DX = 0.0 ! ! A15 A(6,5,11) 116.9459 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.9125 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.3495 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.7306 -DE/DX = 0.0 ! ! A19 A(6,12,14) 145.1676 -DE/DX = 0.0 ! ! A20 A(12,14,15) 140.6658 -DE/DX = 0.0 ! ! A21 L(13,14,15,-2,-1) 152.4231 -DE/DX = 0.0 ! ! A22 L(13,14,15,-3,-2) 187.0975 -DE/DX = 0.0 ! ! A23 L(6,12,13,5,-1) 170.1614 -DE/DX = 0.0 ! ! A24 L(6,12,13,5,-2) 129.4383 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0102 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9332 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.921 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0145 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.0059 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.9483 -DE/DX = 0.0 ! ! D8 D(8,1,6,12) -0.9279 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0377 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) -179.9116 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9594 -DE/DX = 0.0 ! ! D12 D(9,2,3,7) 0.0101 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0406 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -179.9566 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) 179.9087 -DE/DX = 0.0 ! ! D16 D(7,3,4,10) -0.0073 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0164 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) -179.9029 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 179.9338 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0144 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0114 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) -179.0052 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 179.9338 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) 0.9172 -DE/DX = 0.0 ! ! D25 D(1,6,12,14) 93.2095 -DE/DX = 0.0 ! ! D26 D(5,6,12,14) -87.7881 -DE/DX = 0.0 ! ! D27 D(6,12,14,15) 1.4571 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 15 1.367 Angstoms. Leave Link 103 at Mon Jun 9 01:08:09 2008, MaxMem= 6291456 cpu: 2.6 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443389 0.520481 -0.131157 2 6 0 0.084675 0.760475 1.203336 3 6 0 0.851973 0.180111 2.231030 4 6 0 1.956073 -0.622528 1.886717 5 6 0 2.256986 -0.819883 0.530985 6 7 0 1.513184 -0.257928 -0.465351 7 1 0 0.595712 0.348243 3.272814 8 1 0 -0.126038 0.950529 -0.948324 9 1 0 -0.774371 1.384977 1.425006 10 1 0 2.572998 -1.088860 2.647645 11 1 0 3.099260 -1.433477 0.229347 12 47 0 2.012380 -0.628420 -2.608756 13 47 0 1.889938 -1.926098 -5.031251 14 47 0 3.542713 0.235995 -4.807546 15 47 0 5.436398 2.163494 -5.491882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402550 0.000000 3 C 2.421305 1.407737 0.000000 4 C 2.768844 2.425250 1.407770 0.000000 5 C 2.350349 2.769210 2.421611 1.402678 0.000000 6 N 1.364576 2.421219 2.810613 2.421014 1.364449 7 H 3.411727 2.171136 1.085934 2.171231 3.412034 8 H 1.084873 2.170291 3.414431 3.853200 3.316853 9 H 2.156834 1.084942 2.178617 3.420318 3.853544 10 H 3.853175 3.420208 2.178482 1.084931 2.156957 11 H 3.316861 3.853544 3.414776 2.170573 1.084854 12 Ag 3.149636 4.491896 5.042201 4.495830 3.155070 13 Ag 5.664731 7.024723 7.632445 7.040025 5.683037 14 Ag 5.617416 6.954410 7.535566 6.933084 5.591770 15 Ag 7.507797 8.685353 9.197507 8.620807 7.435329 6 7 8 9 10 6 N 0.000000 7 H 3.896546 0.000000 8 H 2.093007 4.324543 0.000000 9 H 3.391974 2.523160 2.498355 0.000000 10 H 3.391814 2.523046 4.937094 4.338156 0.000000 11 H 2.092883 4.324924 4.180064 4.937438 2.498775 12 Ag 2.231736 6.128106 3.134157 5.300093 5.306228 13 Ag 4.875672 8.706615 5.386040 7.729490 7.754546 14 Ag 4.818465 8.601723 5.372512 7.668251 7.633837 15 Ag 6.820624 10.175818 7.283948 9.328616 9.221105 11 12 13 14 15 11 H 0.000000 12 Ag 3.143924 0.000000 13 Ag 5.420243 2.750898 0.000000 14 Ag 5.324855 2.814927 2.730633 0.000000 15 Ag 7.150726 5.275519 5.432708 2.787401 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3748879 0.1462408 0.1091356 Leave Link 202 at Mon Jun 9 01:08:11 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.50356 -10.37254 -10.37250 -10.34637 -10.33827 Alpha occ. eigenvalues -- -10.33823 -3.74473 -3.74075 -3.73848 -3.73836 Alpha occ. eigenvalues -- -2.38665 -2.38291 -2.38288 -2.38280 -2.38052 Alpha occ. eigenvalues -- -2.37903 -2.37737 -2.37732 -2.37695 -2.37609 Alpha occ. eigenvalues -- -2.37595 -2.37439 -1.09493 -0.94036 -0.90492 Alpha occ. eigenvalues -- -0.77194 -0.76543 -0.66833 -0.62139 -0.60338 Alpha occ. eigenvalues -- -0.57118 -0.55592 -0.54213 -0.51281 -0.50195 Alpha occ. eigenvalues -- -0.49881 -0.49115 -0.49010 -0.48308 -0.47810 Alpha occ. eigenvalues -- -0.47572 -0.47378 -0.47335 -0.47219 -0.47146 Alpha occ. eigenvalues -- -0.46961 -0.46740 -0.45683 -0.45579 -0.45438 Alpha occ. eigenvalues -- -0.45197 -0.44915 -0.44670 -0.43978 -0.42010 Alpha occ. eigenvalues -- -0.40519 -0.40107 -0.37041 -0.32640 Alpha virt. eigenvalues -- -0.21012 -0.19087 -0.17317 -0.15923 -0.15046 Alpha virt. eigenvalues -- -0.13543 -0.12500 -0.12078 -0.09353 -0.08158 Alpha virt. eigenvalues -- -0.07886 -0.05689 -0.05507 -0.04948 -0.04338 Alpha virt. eigenvalues -- -0.02732 -0.01993 -0.01285 -0.00916 -0.00084 Alpha virt. eigenvalues -- 0.00230 0.00892 0.01334 0.01896 0.02531 Alpha virt. eigenvalues -- 0.03965 0.04303 0.04969 0.05379 0.07151 Alpha virt. eigenvalues -- 0.08120 0.09856 0.12272 0.13298 0.14167 Alpha virt. eigenvalues -- 0.15781 0.18088 0.19355 0.20867 0.21293 Alpha virt. eigenvalues -- 0.22871 0.24993 0.26082 0.27267 0.27984 Alpha virt. eigenvalues -- 0.29248 0.30398 0.30844 0.33790 0.34195 Alpha virt. eigenvalues -- 0.36706 0.37534 0.38999 0.40168 0.43328 Alpha virt. eigenvalues -- 0.43652 0.44200 0.45346 0.46405 0.47502 Alpha virt. eigenvalues -- 0.50063 0.50196 0.51839 0.53318 0.53533 Alpha virt. eigenvalues -- 0.54534 0.57604 0.58312 0.58477 0.59888 Alpha virt. eigenvalues -- 0.62007 0.63774 0.68536 0.68765 0.71830 Alpha virt. eigenvalues -- 0.73223 0.82000 0.86116 0.90697 0.94254 Alpha virt. eigenvalues -- 0.96809 0.97737 0.99613 1.03697 1.07898 Alpha virt. eigenvalues -- 1.09793 1.17391 1.27711 1.35841 1.53133 Alpha virt. eigenvalues -- 1.55875 1.60852 2.41080 Beta occ. eigenvalues -- -14.50346 -10.37254 -10.37250 -10.34637 -10.33827 Beta occ. eigenvalues -- -10.33823 -3.74346 -3.74043 -3.73836 -3.73822 Beta occ. eigenvalues -- -2.38530 -2.38254 -2.38240 -2.38233 -2.38024 Beta occ. eigenvalues -- -2.37886 -2.37728 -2.37716 -2.37665 -2.37617 Beta occ. eigenvalues -- -2.37592 -2.37452 -1.09482 -0.94032 -0.90491 Beta occ. eigenvalues -- -0.77192 -0.76539 -0.66827 -0.62135 -0.60336 Beta occ. eigenvalues -- -0.57117 -0.55563 -0.54204 -0.51040 -0.50193 Beta occ. eigenvalues -- -0.49732 -0.48966 -0.48823 -0.48074 -0.47599 Beta occ. eigenvalues -- -0.47476 -0.47121 -0.47092 -0.46957 -0.46841 Beta occ. eigenvalues -- -0.46775 -0.46645 -0.45629 -0.45526 -0.45399 Beta occ. eigenvalues -- -0.45160 -0.44845 -0.44498 -0.43905 -0.41986 Beta occ. eigenvalues -- -0.40451 -0.40107 -0.36106 Beta virt. eigenvalues -- -0.27314 -0.20434 -0.18487 -0.17267 -0.15560 Beta virt. eigenvalues -- -0.15046 -0.12679 -0.11667 -0.11163 -0.09054 Beta virt. eigenvalues -- -0.08103 -0.07775 -0.05546 -0.05422 -0.04831 Beta virt. eigenvalues -- -0.04074 -0.02584 -0.01891 -0.01127 -0.00837 Beta virt. eigenvalues -- 0.00286 0.00423 0.01232 0.01641 0.02185 Beta virt. eigenvalues -- 0.02575 0.04201 0.04365 0.05405 0.05434 Beta virt. eigenvalues -- 0.07179 0.08347 0.09854 0.12280 0.13463 Beta virt. eigenvalues -- 0.14191 0.15849 0.18099 0.19631 0.20905 Beta virt. eigenvalues -- 0.21299 0.22870 0.24999 0.26120 0.27280 Beta virt. eigenvalues -- 0.27988 0.29252 0.30413 0.30932 0.33810 Beta virt. eigenvalues -- 0.34212 0.37414 0.37630 0.39316 0.40577 Beta virt. eigenvalues -- 0.44224 0.44341 0.45029 0.45505 0.46765 Beta virt. eigenvalues -- 0.47827 0.50291 0.50837 0.51955 0.53504 Beta virt. eigenvalues -- 0.53761 0.54903 0.57622 0.58471 0.58653 Beta virt. eigenvalues -- 0.60095 0.62194 0.64090 0.68828 0.68856 Beta virt. eigenvalues -- 0.72203 0.73590 0.82146 0.86223 0.90940 Beta virt. eigenvalues -- 0.94255 0.96834 0.97738 0.99613 1.03704 Beta virt. eigenvalues -- 1.07898 1.09817 1.17644 1.27712 1.35896 Beta virt. eigenvalues -- 1.53354 1.55917 1.61093 2.41192 Alpha Molecular Orbital Coefficients 54 55 56 57 58 O O O O O EIGENVALUES -- -0.43978 -0.42010 -0.40519 -0.40107 -0.37041 1 1 C 1S 0.00093 0.00043 -0.01609 0.00003 -0.00373 2 2S -0.00231 -0.00102 0.04056 -0.00012 0.00904 3 3S -0.00055 -0.00074 0.03162 -0.00030 -0.00067 4 4PX -0.00211 -0.05970 0.06568 0.22904 0.02407 5 4PY 0.00737 -0.07762 -0.04713 0.31286 -0.02178 6 4PZ 0.01449 0.00317 -0.13021 0.00516 -0.02217 7 5PX 0.00298 -0.02009 -0.02059 0.08693 0.00166 8 5PY 0.00079 -0.02810 0.01428 0.11813 -0.00394 9 5PZ 0.00178 0.00062 -0.02346 0.00111 -0.01902 10 2 C 1S -0.00091 -0.00037 0.01338 -0.00001 0.00398 11 2S 0.00210 0.00080 -0.03266 -0.00006 -0.01110 12 3S 0.00303 0.00124 -0.04753 -0.00002 -0.00271 13 4PX -0.07493 0.14430 -0.03764 0.20690 -0.00986 14 4PY -0.10962 0.19471 0.02730 0.28256 0.00938 15 4PZ -0.01712 -0.00149 0.14474 0.00498 0.03495 16 5PX -0.02622 0.05124 0.00166 0.07589 0.00028 17 5PY -0.03684 0.06931 -0.00058 0.10375 0.00118 18 5PZ -0.00377 0.00025 0.04132 0.00053 0.00987 19 3 C 1S 0.00030 0.00011 -0.00201 0.00000 0.00082 20 2S -0.00061 -0.00030 0.00424 0.00000 -0.00254 21 3S -0.00001 -0.00012 -0.01936 -0.00004 -0.01143 22 4PX -0.11323 0.22805 0.01600 -0.00013 0.00477 23 4PY -0.15012 0.31267 -0.00688 -0.00023 0.00346 24 4PZ 0.00637 0.00825 -0.05813 0.00005 -0.00610 25 5PX -0.03501 0.07629 0.00638 -0.00128 0.00277 26 5PY -0.04666 0.10466 -0.00325 0.00080 0.00047 27 5PZ 0.00100 0.00263 -0.02399 -0.00039 -0.00725 28 4 C 1S -0.00110 -0.00039 0.01337 -0.00001 0.00396 29 2S 0.00251 0.00085 -0.03264 0.00011 -0.01105 30 3S 0.00400 0.00125 -0.04748 0.00002 -0.00260 31 4PX -0.07511 0.14412 -0.03188 -0.20715 -0.00496 32 4PY -0.10995 0.19412 0.02253 -0.28275 0.00598 33 4PZ -0.01838 -0.00158 0.14682 -0.00521 0.03657 34 5PX -0.02608 0.05093 -0.01901 -0.07669 -0.00354 35 5PY -0.03697 0.06936 0.01451 -0.10333 0.00409 36 5PZ -0.00408 0.00027 0.03364 -0.00084 0.00866 37 5 C 1S 0.00132 0.00047 -0.01606 -0.00001 -0.00367 38 2S -0.00331 -0.00112 0.04051 0.00008 0.00889 39 3S -0.00366 -0.00099 0.03055 0.00015 -0.00150 40 4PX 0.00064 -0.05874 0.00210 -0.22929 -0.01396 41 4PY 0.00463 -0.07932 -0.00075 -0.31240 0.00648 42 4PZ 0.01769 0.00388 -0.15314 -0.00506 -0.03583 43 5PX -0.00059 -0.02134 0.02672 -0.08698 0.00468 44 5PY 0.00289 -0.02759 -0.02092 -0.11810 -0.00608 45 5PZ 0.00105 0.00055 -0.00589 -0.00101 -0.01741 46 6 N 1S -0.00345 -0.00136 0.04631 -0.00003 0.01957 47 2S 0.00711 0.00282 -0.09990 0.00006 -0.04140 48 3S 0.01300 0.00548 -0.16406 0.00012 -0.08184 49 4PX 0.08844 -0.20500 -0.09078 0.00028 -0.03373 50 4PY 0.10684 -0.28490 0.05660 0.00006 0.01588 51 4PZ -0.02954 -0.01555 0.36333 -0.00017 0.12416 52 5PX 0.04628 -0.09733 -0.05285 0.00048 -0.02154 53 5PY 0.05302 -0.13636 0.03402 -0.00020 0.01078 54 5PZ -0.01600 -0.00899 0.21535 0.00003 0.08241 55 7 H 1S 0.00637 0.00176 -0.04639 0.00003 -0.00808 56 2S 0.00606 0.00163 -0.03863 0.00001 -0.00370 57 8 H 1S -0.00644 -0.00208 0.06379 -0.00006 0.01330 58 2S -0.00506 -0.00144 0.05509 -0.00031 0.01588 59 9 H 1S -0.00380 -0.00128 0.03650 -0.00009 0.01064 60 2S -0.00365 -0.00125 0.04615 0.00001 0.01408 61 10 H 1S -0.00427 -0.00132 0.03657 0.00006 0.01060 62 2S -0.00398 -0.00129 0.04634 -0.00002 0.01408 63 11 H 1S -0.00667 -0.00210 0.06367 0.00000 0.01329 64 2S -0.00481 -0.00139 0.05500 0.00028 0.01584 65 12 Ag 1S -0.00003 -0.00006 -0.00036 -0.00001 0.00388 66 2S 0.01242 0.00758 -0.25611 0.00018 0.20682 67 3S 0.00313 -0.00045 -0.08641 -0.00039 0.00924 68 4PX -0.01084 0.00586 -0.01225 -0.00012 -0.01979 69 4PY -0.01633 0.00686 0.00931 0.00004 0.00816 70 4PZ -0.00571 -0.00257 0.05327 -0.00005 0.06979 71 5PX 0.02418 -0.00450 0.00730 0.00023 0.03120 72 5PY 0.03148 -0.00546 -0.00350 -0.00025 -0.00736 73 5PZ 0.00238 0.00278 -0.02773 0.00015 -0.09831 74 6PX 0.00033 -0.00486 -0.00460 0.00081 0.00139 75 6PY -0.00063 -0.00663 0.00221 0.00000 0.00698 76 6PZ -0.00235 -0.00083 0.01673 0.00031 0.01202 77 7D 0 0.01079 -0.01302 0.50718 -0.00106 0.03392 78 7D+1 0.22495 0.21206 -0.21259 0.00416 0.01313 79 7D-1 0.23973 0.26706 0.17293 0.00781 0.02077 80 7D+2 -0.08162 -0.09363 0.00079 0.03094 0.00145 81 7D-2 -0.08408 -0.03526 -0.00997 0.00902 -0.04405 82 8D 0 0.00211 -0.00420 0.15028 -0.00023 0.01476 83 8D+1 0.06078 0.05797 -0.06254 0.00082 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0.00628 -0.02188 -0.02123 0.00607 -0.00406 10 2 C 1S 0.00960 -0.01930 -0.00157 0.01057 -0.00697 11 2S -0.01887 0.03458 0.01241 -0.02116 0.01396 12 3S -0.00711 0.02044 0.01056 -0.00535 0.00249 13 4PX -0.01384 0.02897 0.03276 0.05367 0.08360 14 4PY 0.00934 -0.01957 -0.02300 0.08362 0.10841 15 4PZ 0.04628 -0.09774 -0.05580 0.05399 -0.03342 16 5PX -0.00335 0.00927 -0.00067 0.00138 0.03875 17 5PY 0.00286 -0.00730 0.00001 0.03875 0.02610 18 5PZ -0.02207 0.02862 0.02725 0.00933 -0.00665 19 3 C 1S -0.00180 0.00298 0.01033 -0.00032 0.00009 20 2S 0.00323 -0.00712 -0.01787 0.00120 -0.00045 21 3S 0.01000 -0.01472 -0.01779 -0.01125 0.00854 22 4PX -0.00169 0.00620 -0.03081 0.00861 0.00231 23 4PY 0.00139 -0.00491 0.02207 0.00271 0.01011 24 4PZ -0.00863 0.02121 0.03362 -0.00630 0.00425 25 5PX -0.01580 0.02333 0.01882 0.00521 -0.00527 26 5PY 0.01156 -0.01708 -0.01379 -0.00422 0.00360 27 5PZ 0.00007 0.00020 0.00160 0.00909 -0.00698 28 4 C 1S -0.00203 0.00356 0.01401 0.00287 -0.00217 29 2S 0.00375 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0.00007 -0.00170 -0.00188 -0.00340 70 4PZ -0.00220 0.00501 0.00389 0.00649 -0.00466 71 5PX 0.00015 0.00041 -0.00127 0.00142 0.00209 72 5PY -0.00028 -0.00013 0.00091 0.00256 0.00251 73 5PZ 0.00170 -0.00437 -0.00336 -0.01003 0.00776 74 6PX -0.00077 0.00191 0.00271 0.00877 -0.00194 75 6PY 0.00105 -0.00175 -0.00176 -0.00223 0.00724 76 6PZ 0.00296 -0.00284 0.00004 -0.00112 0.00171 77 7D 0 -0.00327 0.00891 0.01927 0.00376 -0.00188 78 7D+1 -0.00301 0.00728 0.02839 0.00036 -0.01922 79 7D-1 0.00217 -0.00517 -0.02101 -0.01855 -0.01191 80 7D+2 0.00061 -0.00153 -0.00396 0.00545 0.00752 81 7D-2 -0.00201 0.00462 0.01543 0.00123 0.00239 82 8D 0 -0.00138 0.00345 0.00484 0.00070 -0.00009 83 8D+1 -0.00045 0.00144 0.00601 -0.00363 -0.00317 84 8D-1 0.00031 -0.00100 -0.00448 -0.00298 -0.00543 85 8D+2 0.00016 -0.00038 -0.00090 0.00142 0.00107 86 8D-2 -0.00052 0.00112 0.00357 -0.00114 0.00139 87 13 Ag 1S -0.00011 0.00010 -0.00012 0.00030 -0.00042 88 2S -0.00092 0.00206 -0.00212 0.00462 -0.00789 89 3S 0.00116 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0.00409 0.00399 -0.00463 138 5PY 0.00282 0.00331 0.00254 -0.00451 -0.00493 139 5PZ -0.00296 0.00240 0.00259 0.00029 0.00323 140 6PX 0.00076 0.00093 0.00052 -0.00069 -0.00103 141 6PY 0.00130 -0.00034 0.00074 0.00057 -0.00123 142 6PZ 0.00182 -0.00219 -0.00138 0.00053 0.00041 143 7D 0 0.00047 -0.00115 -0.00120 0.00016 0.00123 144 7D+1 -0.00132 0.00130 0.00009 -0.00028 0.00122 145 7D-1 -0.00130 0.00040 0.00103 0.00028 0.00101 146 7D+2 0.00004 -0.00052 0.00025 0.00227 0.00010 147 7D-2 0.00141 0.00167 0.00176 -0.00016 -0.00227 148 8D 0 0.00061 0.00021 0.00032 0.00004 0.00063 149 8D+1 0.00008 0.00031 -0.00071 0.00025 0.00006 150 8D-1 0.00011 -0.00060 0.00013 -0.00043 -0.00003 151 8D+2 0.00009 0.00018 -0.00038 -0.00092 -0.00004 152 8D-2 0.00052 0.00016 0.00002 -0.00002 -0.00012 131 132 133 134 135 131 15 Ag 1S 0.99046 132 2S -0.00901 0.01832 133 3S 0.01176 0.00822 0.01483 134 4PX 0.00069 0.00416 0.00208 0.99850 135 4PY 0.00069 0.00421 0.00249 0.00031 0.99851 136 4PZ -0.00028 -0.00162 -0.00026 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0.48539 0.00000 25 5PX 0.04500 0.02249 0.02251 -0.00001 26 5PY 0.12178 0.06089 0.06088 0.00001 27 5PZ 0.12581 0.06291 0.06290 0.00001 28 4 C 1S 1.99818 0.99909 0.99909 0.00000 29 2S 0.75031 0.37516 0.37515 0.00001 30 3S 0.51883 0.25942 0.25941 0.00000 31 4PX 0.87308 0.43655 0.43653 0.00002 32 4PY 0.81111 0.40556 0.40555 0.00001 33 4PZ 0.93635 0.46821 0.46814 0.00007 34 5PX 0.09060 0.04531 0.04529 0.00002 35 5PY 0.15773 0.07886 0.07887 -0.00001 36 5PZ 0.03098 0.01548 0.01549 -0.00001 37 5 C 1S 1.99813 0.99906 0.99906 0.00000 38 2S 0.76100 0.38049 0.38051 -0.00002 39 3S 0.47848 0.23923 0.23925 -0.00003 40 4PX 0.86825 0.43406 0.43418 -0.00012 41 4PY 0.80617 0.40316 0.40302 0.00014 42 4PZ 0.90469 0.45235 0.45235 0.00000 43 5PX 0.14962 0.07481 0.07482 -0.00001 44 5PY 0.17574 0.08784 0.08789 -0.00005 45 5PZ 0.01525 0.00767 0.00758 0.00009 46 6 N 1S 1.99872 0.99936 0.99936 0.00000 47 2S 0.85234 0.42645 0.42590 0.00055 48 3S 0.75107 0.37564 0.37544 0.00020 49 4PX 0.95190 0.47606 0.47584 0.00022 50 4PY 0.92645 0.46344 0.46301 0.00043 51 4PZ 1.10712 0.55460 0.55251 0.00209 52 5PX 0.11076 0.05538 0.05538 0.00001 53 5PY 0.22553 0.11268 0.11285 -0.00017 54 5PZ 0.32374 0.16156 0.16218 -0.00062 55 7 H 1S 0.51713 0.25857 0.25857 0.00000 56 2S 0.21665 0.10832 0.10833 0.00000 57 8 H 1S 0.52210 0.26106 0.26105 0.00001 58 2S 0.22603 0.11304 0.11298 0.00006 59 9 H 1S 0.51589 0.25795 0.25793 0.00002 60 2S 0.22643 0.11322 0.11320 0.00002 61 10 H 1S 0.51590 0.25796 0.25794 0.00002 62 2S 0.22652 0.11327 0.11325 0.00002 63 11 H 1S 0.52208 0.26105 0.26103 0.00001 64 2S 0.22588 0.11297 0.11291 0.00006 65 12 Ag 1S 1.98632 0.99315 0.99317 -0.00002 66 2S 0.57831 0.30502 0.27329 0.03174 67 3S 0.09291 0.05237 0.04054 0.01183 68 4PX 1.99794 0.99896 0.99899 -0.00003 69 4PY 1.99790 0.99895 0.99895 0.00000 70 4PZ 1.99953 0.99978 0.99975 0.00003 71 5PX 0.03400 0.01762 0.01638 0.00124 72 5PY 0.02979 0.01824 0.01155 0.00669 73 5PZ 0.16995 0.08916 0.08079 0.00838 74 6PX 0.00624 0.00371 0.00254 0.00117 75 6PY 0.00712 0.00470 0.00242 0.00228 76 6PZ -0.02009 -0.01062 -0.00947 -0.00115 77 7D 0 1.65796 0.82838 0.82957 -0.00119 78 7D+1 1.67835 0.83919 0.83916 0.00002 79 7D-1 1.67473 0.83761 0.83712 0.00048 80 7D+2 1.69623 0.84792 0.84831 -0.00040 81 7D-2 1.69667 0.84812 0.84855 -0.00043 82 8D 0 0.29358 0.14725 0.14633 0.00092 83 8D+1 0.29528 0.14791 0.14738 0.00053 84 8D-1 0.29446 0.14743 0.14703 0.00040 85 8D+2 0.29734 0.14890 0.14844 0.00047 86 8D-2 0.29708 0.14878 0.14830 0.00048 87 13 Ag 1S 1.98841 0.99419 0.99422 -0.00002 88 2S 0.65521 0.38100 0.27421 0.10679 89 3S 0.17772 0.12009 0.05763 0.06247 90 4PX 1.99776 0.99884 0.99892 -0.00008 91 4PY 1.99774 0.99883 0.99891 -0.00007 92 4PZ 1.99763 0.99880 0.99883 -0.00002 93 5PX 0.02405 0.01223 0.01181 0.00042 94 5PY 0.03895 0.01922 0.01973 -0.00050 95 5PZ 0.02814 0.01699 0.01115 0.00584 96 6PX -0.00520 -0.00344 -0.00176 -0.00167 97 6PY -0.00488 -0.00265 -0.00223 -0.00042 98 6PZ -0.00323 -0.00200 -0.00123 -0.00077 99 7D 0 1.67953 0.83919 0.84034 -0.00114 100 7D+1 1.69309 0.84570 0.84739 -0.00169 101 7D-1 1.68262 0.84087 0.84175 -0.00088 102 7D+2 1.69232 0.84535 0.84697 -0.00163 103 7D-2 1.68604 0.84199 0.84405 -0.00206 104 8D 0 0.29837 0.14992 0.14845 0.00147 105 8D+1 0.30030 0.15097 0.14932 0.00165 106 8D-1 0.29967 0.15055 0.14912 0.00143 107 8D+2 0.29983 0.15073 0.14911 0.00162 108 8D-2 0.29741 0.14954 0.14787 0.00167 109 14 Ag 1S 1.98711 0.99354 0.99356 -0.00002 110 2S 0.70348 0.36681 0.33667 0.03014 111 3S 0.05888 0.00414 0.05474 -0.05060 112 4PX 1.99799 0.99908 0.99891 0.00017 113 4PY 1.99796 0.99907 0.99889 0.00018 114 4PZ 1.99780 0.99889 0.99890 -0.00001 115 5PX 0.09765 0.07848 0.01918 0.05930 116 5PY 0.10374 0.08364 0.02010 0.06354 117 5PZ 0.03542 0.02190 0.01352 0.00838 118 6PX -0.06023 -0.06053 0.00030 -0.06083 119 6PY -0.06894 -0.06876 -0.00018 -0.06857 120 6PZ -0.00664 -0.00618 -0.00046 -0.00572 121 7D 0 1.68282 0.84099 0.84183 -0.00084 122 7D+1 1.68170 0.84008 0.84162 -0.00154 123 7D-1 1.68489 0.84169 0.84320 -0.00151 124 7D+2 1.68446 0.84092 0.84355 -0.00263 125 7D-2 1.67622 0.83745 0.83877 -0.00131 126 8D 0 0.29953 0.15028 0.14924 0.00104 127 8D+1 0.29929 0.15025 0.14904 0.00121 128 8D-1 0.30088 0.15105 0.14983 0.00122 129 8D+2 0.30163 0.15170 0.14993 0.00177 130 8D-2 0.30019 0.15076 0.14943 0.00133 131 15 Ag 1S 1.99036 0.99515 0.99521 -0.00006 132 2S 0.54530 0.50490 0.04040 0.46450 133 3S 0.34613 0.32388 0.02225 0.30164 134 4PX 1.99770 0.99875 0.99895 -0.00021 135 4PY 1.99770 0.99875 0.99895 -0.00020 136 4PZ 1.99778 0.99875 0.99902 -0.00027 137 5PX 0.02322 0.01514 0.00809 0.00705 138 5PY 0.02351 0.01520 0.00831 0.00690 139 5PZ 0.00980 0.00591 0.00388 0.00203 140 6PX 0.00362 0.00265 0.00098 0.00167 141 6PY 0.00360 0.00265 0.00094 0.00171 142 6PZ -0.00009 -0.00004 -0.00005 0.00002 143 7D 0 1.69568 0.84476 0.85092 -0.00616 144 7D+1 1.69575 0.84462 0.85113 -0.00650 145 7D-1 1.69565 0.84457 0.85108 -0.00651 146 7D+2 1.69388 0.84352 0.85037 -0.00685 147 7D-2 1.68440 0.83990 0.84449 -0.00459 148 8D 0 0.29893 0.15270 0.14623 0.00646 149 8D+1 0.29927 0.15291 0.14636 0.00655 150 8D-1 0.29935 0.15295 0.14640 0.00654 151 8D+2 0.30090 0.15376 0.14714 0.00663 152 8D-2 0.29833 0.15218 0.14615 0.00604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.216874 0.472746 -0.071842 -0.023752 -0.171918 0.417647 2 C 0.472746 5.028275 0.518495 -0.050938 -0.023674 -0.046539 3 C -0.071842 0.518495 4.980957 0.518571 -0.071947 -0.031377 4 C -0.023752 -0.050938 0.518571 5.027556 0.473079 -0.046506 5 C -0.171918 -0.023674 -0.071947 0.473079 5.216990 0.419174 6 N 0.417647 -0.046539 -0.031377 -0.046506 0.419174 6.469765 7 H 0.004272 -0.025292 0.331577 -0.025270 0.004282 -0.000172 8 H 0.333965 -0.033086 0.005415 -0.000728 0.003962 -0.027023 9 H -0.021728 0.323219 -0.015783 0.004134 0.000677 0.003291 10 H 0.000679 0.004136 -0.015749 0.323224 -0.021798 0.003303 11 H 0.003985 -0.000731 0.005405 -0.033020 0.333814 -0.026864 12 Ag -0.005515 0.000951 -0.003215 0.000868 -0.005487 0.117587 13 Ag -0.000114 -0.000058 -0.000039 -0.000058 -0.000145 -0.003817 14 Ag 0.000185 -0.000004 0.000052 0.000018 0.000254 -0.000813 15 Ag 0.000078 -0.000007 0.000000 -0.000011 0.000071 -0.000030 7 8 9 10 11 12 1 C 0.004272 0.333965 -0.021728 0.000679 0.003985 -0.005515 2 C -0.025292 -0.033086 0.323219 0.004136 -0.000731 0.000951 3 C 0.331577 0.005415 -0.015783 -0.015749 0.005405 -0.003215 4 C -0.025270 -0.000728 0.004134 0.323224 -0.033020 0.000868 5 C 0.004282 0.003962 0.000677 -0.021798 0.333814 -0.005487 6 N -0.000172 -0.027023 0.003291 0.003303 -0.026864 0.117587 7 H 0.448054 -0.000060 -0.001886 -0.001887 -0.000059 0.000242 8 H -0.000060 0.463660 0.000581 0.000002 -0.000112 0.001033 9 H -0.001886 0.000581 0.449075 -0.000081 0.000002 0.000754 10 H -0.001887 0.000002 -0.000081 0.449191 0.000582 0.000759 11 H -0.000059 -0.000112 0.000002 0.000582 0.463395 0.001012 12 Ag 0.000242 0.001033 0.000754 0.000759 0.001012 18.418640 13 Ag -0.000002 -0.000063 0.000023 0.000024 -0.000021 0.155933 14 Ag -0.000023 0.000545 0.000036 0.000032 0.000524 0.083626 15 Ag 0.000000 0.000043 0.000000 0.000001 0.000050 -0.005565 13 14 15 1 C -0.000114 0.000185 0.000078 2 C -0.000058 -0.000004 -0.000007 3 C -0.000039 0.000052 0.000000 4 C -0.000058 0.000018 -0.000011 5 C -0.000145 0.000254 0.000071 6 N -0.003817 -0.000813 -0.000030 7 H -0.000002 -0.000023 0.000000 8 H -0.000063 0.000545 0.000043 9 H 0.000023 0.000036 0.000000 10 H 0.000024 0.000032 0.000001 11 H -0.000021 0.000524 0.000050 12 Ag 0.155933 0.083626 -0.005565 13 Ag 18.571826 0.118336 -0.020355 14 Ag 0.118336 18.474653 0.078419 15 Ag -0.020355 0.078419 18.848066 Mulliken atomic charges: 1 1 C -0.155562 2 C -0.167494 3 C -0.150519 4 C -0.167167 5 C -0.157334 6 N -0.247626 7 H 0.266222 8 H 0.251868 9 H 0.257685 10 H 0.257581 11 H 0.252039 12 Ag 0.238376 13 Ag 0.178531 14 Ag 0.244160 15 Ag 0.099241 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.096307 2 C 0.090191 3 C 0.115703 4 C 0.090413 5 C 0.094705 6 N -0.247626 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.238376 13 Ag 0.178531 14 Ag 0.244160 15 Ag 0.099241 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000091 0.000073 0.000039 -0.000028 0.000238 -0.000520 2 C 0.000073 0.000112 -0.000098 0.000023 -0.000035 0.000010 3 C 0.000039 -0.000098 0.000220 -0.000088 0.000041 -0.000028 4 C -0.000028 0.000023 -0.000088 0.000119 0.000060 0.000004 5 C 0.000238 -0.000035 0.000041 0.000060 0.000109 -0.000582 6 N -0.000520 0.000010 -0.000028 0.000004 -0.000582 0.008881 7 H -0.000008 0.000021 -0.000049 0.000019 -0.000009 0.000006 8 H -0.000016 -0.000001 0.000000 0.000000 0.000002 -0.000018 9 H -0.000039 0.000019 -0.000018 0.000004 -0.000006 0.000013 10 H -0.000005 0.000004 -0.000015 0.000018 -0.000038 0.000012 11 H 0.000002 0.000001 0.000000 0.000001 -0.000009 -0.000021 12 Ag 0.000075 -0.000083 0.000031 -0.000070 0.000170 -0.005469 13 Ag 0.000117 -0.000014 0.000003 -0.000013 0.000129 -0.001703 14 Ag -0.000009 0.000050 -0.000003 0.000045 -0.000026 0.001743 15 Ag -0.000020 0.000009 0.000000 0.000009 -0.000032 0.000369 7 8 9 10 11 12 1 C -0.000008 -0.000016 -0.000039 -0.000005 0.000002 0.000075 2 C 0.000021 -0.000001 0.000019 0.000004 0.000001 -0.000083 3 C -0.000049 0.000000 -0.000018 -0.000015 0.000000 0.000031 4 C 0.000019 0.000000 0.000004 0.000018 0.000001 -0.000070 5 C -0.000009 0.000002 -0.000006 -0.000038 -0.000009 0.000170 6 N 0.000006 -0.000018 0.000013 0.000012 -0.000021 -0.005469 7 H 0.000013 0.000000 0.000003 0.000003 0.000000 0.000000 8 H 0.000000 0.000027 0.000001 0.000000 0.000000 0.000086 9 H 0.000003 0.000001 0.000063 0.000000 0.000000 0.000009 10 H 0.000003 0.000000 0.000000 0.000061 0.000001 0.000008 11 H 0.000000 0.000000 0.000000 0.000001 0.000030 0.000080 12 Ag 0.000000 0.000086 0.000009 0.000008 0.000080 0.053951 13 Ag 0.000000 0.000030 0.000002 0.000002 0.000030 0.050863 14 Ag -0.000003 -0.000040 -0.000010 -0.000009 -0.000039 -0.022808 15 Ag 0.000000 -0.000004 -0.000001 -0.000001 -0.000005 -0.013393 13 14 15 1 C 0.000117 -0.000009 -0.000020 2 C -0.000014 0.000050 0.000009 3 C 0.000003 -0.000003 0.000000 4 C -0.000013 0.000045 0.000009 5 C 0.000129 -0.000026 -0.000032 6 N -0.001703 0.001743 0.000369 7 H 0.000000 -0.000003 0.000000 8 H 0.000030 -0.000040 -0.000004 9 H 0.000002 -0.000010 -0.000001 10 H 0.000002 -0.000009 -0.000001 11 H 0.000030 -0.000039 -0.000005 12 Ag 0.050863 -0.022808 -0.013393 13 Ag 0.184825 -0.033338 -0.028564 14 Ag -0.033338 0.003850 0.025264 15 Ag -0.028564 0.025264 0.802743 Mulliken atomic spin densities: 1 1 C -0.000010 2 C 0.000091 3 C 0.000034 4 C 0.000104 5 C 0.000014 6 N 0.002697 7 H -0.000005 8 H 0.000069 9 H 0.000041 10 H 0.000040 11 H 0.000070 12 Ag 0.063448 13 Ag 0.172369 14 Ag -0.025333 15 Ag 0.786373 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 10581.6570 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.6715 Y= 0.5916 Z= -12.3947 Tot= 17.7354 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1885 YY= -92.0145 ZZ= -17.0951 XY= 10.7101 XZ= -54.8779 YZ= -4.2662 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2442 YY= -38.5818 ZZ= 36.3376 XY= 10.7101 XZ= -54.8779 YZ= -4.2662 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -547.4652 YYY= 16.0930 ZZZ= 488.8071 XYY= -217.5819 XXY= 105.8503 XXZ= 26.0748 XZZ= 53.6946 YZZ= 27.8166 YYZ= 215.6457 XYZ= -98.9548 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4484.6149 YYYY= -1066.7769 ZZZZ= -7468.7283 XXXY= 297.6897 XXXZ= 1791.1331 YYYX= -262.1231 YYYZ= 73.4964 ZZZX= 1563.0687 ZZZY= -47.1351 XXYY= -886.2738 XXZZ= -1058.3596 YYZZ= -1368.1630 XXYZ= -629.6573 YYXZ= 764.9704 ZZXY= 390.8443 N-N= 8.617363871554D+02 E-N=-3.536938956865D+03 KE= 4.627979313293D+02 Orbital energies and kinetic energies (alpha): 1 2 54 O -0.43978 3.11102 55 O -0.42010 1.87026 56 O -0.40519 2.42783 57 O -0.40107 1.16301 58 O -0.37041 0.69966 59 O -0.32640 0.48674 60 V -0.21012 0.52528 61 V -0.19087 0.64319 62 V -0.17317 1.54333 63 V -0.15923 0.27017 64 V -0.15046 1.38090 Orbital energies and kinetic energies (beta): 1 2 54 O -0.43905 3.11559 55 O -0.41986 1.89854 56 O -0.40451 2.45363 57 O -0.40107 1.16303 58 O -0.36106 0.65312 59 V -0.27314 0.45379 60 V -0.20434 0.53595 61 V -0.18487 0.64865 62 V -0.17267 1.51951 63 V -0.15560 0.26889 64 V -0.15046 1.38089 Total kinetic energy from orbitals= 4.627979313293D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00011 -0.12227 -0.04363 -0.04079 2 C(13) 0.00004 0.04706 0.01679 0.01570 3 C(13) 0.00002 0.02036 0.00726 0.00679 4 C(13) 0.00005 0.05939 0.02119 0.01981 5 C(13) -0.00010 -0.11192 -0.03994 -0.03733 6 N(14) 0.00571 1.84584 0.65864 0.61571 7 H(1) 0.00000 -0.00261 -0.00093 -0.00087 8 H(1) 0.00001 0.03442 0.01228 0.01148 9 H(1) 0.00002 0.07346 0.02621 0.02450 10 H(1) 0.00002 0.07401 0.02641 0.02469 11 H(1) 0.00001 0.04253 0.01518 0.01419 12 Ag(107 0.00000 -0.00072 -0.00026 -0.00024 13 Ag(107 0.00002 -0.00327 -0.00117 -0.00109 14 Ag(107 0.00001 -0.00134 -0.00048 -0.00045 15 Ag(107 0.00012 -0.02113 -0.00754 -0.00705 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000584 -0.000895 0.000311 2 Atom -0.000114 -0.000322 0.000435 3 Atom -0.000151 -0.000227 0.000378 4 Atom -0.000324 -0.000348 0.000672 5 Atom -0.000815 -0.000110 0.000925 6 Atom -0.004096 -0.002996 0.007091 7 Atom -0.000108 -0.000173 0.000281 8 Atom 0.000097 -0.000310 0.000213 9 Atom -0.000003 -0.000193 0.000197 10 Atom -0.000210 -0.000211 0.000422 11 Atom -0.000446 -0.000427 0.000874 12 Atom -0.005095 0.000875 0.004220 13 Atom -0.008027 -0.002395 0.010422 14 Atom 0.007413 0.007423 -0.014836 15 Atom 0.009120 0.009827 -0.018947 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000144 -0.000712 0.000216 2 Atom -0.000002 -0.000477 0.000111 3 Atom 0.000068 -0.000277 -0.000024 4 Atom 0.000089 -0.000230 -0.000111 5 Atom -0.000149 -0.000173 -0.000618 6 Atom 0.000246 -0.001844 0.003428 7 Atom 0.000018 -0.000183 -0.000005 8 Atom -0.000188 -0.000745 0.000289 9 Atom -0.000049 -0.000327 0.000089 10 Atom 0.000040 -0.000078 -0.000133 11 Atom 0.000118 0.000029 -0.000386 12 Atom 0.000988 0.003756 0.008743 13 Atom 0.000114 0.001166 0.010134 14 Atom 0.021246 -0.006680 -0.008431 15 Atom 0.032794 -0.011415 -0.011351 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0009 -0.125 -0.045 -0.042 0.0179 0.9868 -0.1610 1 C(13) Bbb -0.0003 -0.036 -0.013 -0.012 0.6478 0.1112 0.7537 Bcc 0.0012 0.161 0.058 0.054 0.7616 -0.1178 -0.6372 Baa -0.0004 -0.057 -0.020 -0.019 0.7233 -0.5075 0.4684 2 C(13) Bbb -0.0003 -0.040 -0.014 -0.013 0.4820 0.8567 0.1839 Bcc 0.0007 0.097 0.035 0.032 -0.4946 0.0927 0.8642 Baa -0.0003 -0.041 -0.015 -0.014 0.7676 -0.5713 0.2905 3 C(13) Bbb -0.0002 -0.026 -0.009 -0.009 0.5034 0.8180 0.2783 Bcc 0.0005 0.067 0.024 0.022 -0.3966 -0.0674 0.9155 Baa -0.0004 -0.058 -0.021 -0.019 0.7378 -0.6695 0.0864 4 C(13) Bbb -0.0003 -0.041 -0.015 -0.014 0.6382 0.7335 0.2339 Bcc 0.0007 0.099 0.035 0.033 -0.2200 -0.1175 0.9684 Baa -0.0009 -0.121 -0.043 -0.040 0.9241 0.3269 0.1978 5 C(13) Bbb -0.0003 -0.042 -0.015 -0.014 -0.3792 0.8481 0.3701 Bcc 0.0012 0.163 0.058 0.055 -0.0468 -0.4170 0.9077 Baa -0.0050 -0.192 -0.068 -0.064 0.7602 -0.5851 0.2825 6 N(14) Bbb -0.0034 -0.131 -0.047 -0.044 0.6355 0.7599 -0.1365 Bcc 0.0084 0.323 0.115 0.108 -0.1348 0.2833 0.9495 Baa -0.0002 -0.103 -0.037 -0.034 0.7395 -0.6122 0.2800 7 H(1) Bbb -0.0002 -0.086 -0.031 -0.029 0.5628 0.7904 0.2419 Bcc 0.0004 0.189 0.067 0.063 -0.3694 -0.0213 0.9290 Baa -0.0006 -0.324 -0.116 -0.108 0.6690 -0.2562 0.6977 8 H(1) Bbb -0.0004 -0.205 -0.073 -0.068 0.3602 0.9329 -0.0028 Bcc 0.0010 0.529 0.189 0.176 -0.6501 0.2532 0.7164 Baa -0.0002 -0.133 -0.048 -0.044 0.7397 -0.3007 0.6021 9 H(1) Bbb -0.0002 -0.109 -0.039 -0.036 0.3318 0.9413 0.0625 Bcc 0.0005 0.243 0.087 0.081 -0.5855 0.1536 0.7960 Baa -0.0003 -0.136 -0.048 -0.045 -0.5668 0.8182 0.0963 10 H(1) Bbb -0.0002 -0.109 -0.039 -0.036 0.8144 0.5388 0.2155 Bcc 0.0005 0.245 0.087 0.082 -0.1245 -0.2006 0.9717 Baa -0.0006 -0.330 -0.118 -0.110 -0.5750 0.7892 0.2155 11 H(1) Bbb -0.0004 -0.193 -0.069 -0.064 0.8181 0.5540 0.1541 Bcc 0.0010 0.523 0.187 0.174 -0.0023 -0.2649 0.9643 Baa -0.0077 0.167 0.060 0.056 0.6344 0.5146 -0.5769 12 Ag(107 Bbb -0.0045 0.097 0.035 0.032 0.7463 -0.6022 0.2835 Bcc 0.0122 -0.264 -0.094 -0.088 0.2015 0.6104 0.7661 Baa -0.0085 0.184 0.066 0.061 0.7428 0.5700 -0.3512 13 Ag(107 Bbb -0.0076 0.164 0.059 0.055 0.6680 -0.6660 0.3320 Bcc 0.0161 -0.348 -0.124 -0.116 0.0446 0.4812 0.8755 Baa -0.0177 0.384 0.137 0.128 -0.0588 0.3620 0.9303 14 Ag(107 Bbb -0.0135 0.292 0.104 0.097 0.7269 -0.6232 0.2885 Bcc 0.0311 -0.676 -0.241 -0.225 0.6842 0.6932 -0.2265 Baa -0.0234 0.507 0.181 0.169 0.7293 -0.6270 0.2739 15 Ag(107 Bbb -0.0229 0.497 0.177 0.166 -0.0386 0.3619 0.9314 Bcc 0.0462 -1.003 -0.358 -0.335 0.6831 0.6899 -0.2397 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 9 01:08:14 2008, MaxMem= 6291456 cpu: 2.6 (Enter /usr/local/gaussian/g03/l9999.exe) 1\1\GINC-M64\FOpt\UB3LYP\LANL2DZ\C5H5Ag4N1(1+,2)\VNAMENSKIY\09-Jun-200 8\0\\#P B3LYP/LANL2DZ OPT nosymm Freq=Raman Pop=Regular Geom=AllCheck Guess=Read\\pyridine4Agp1\\1,2\C,0.4433886173,0.5204805974,-0.13115694 61\C,0.0846748541,0.7604749869,1.2033363639\C,0.8519729152,0.180110774 2,2.231029775\C,1.9560725534,-0.6225282409,1.8867169639\C,2.2569861424 ,-0.8198827206,0.5309850494\N,1.5131837181,-0.2579277128,-0.4653510753 \H,0.5957121568,0.3482434412,3.2728136131\H,-0.1260375785,0.9505288547 ,-0.9483242076\H,-0.7743706381,1.3849774549,1.4250056692\H,2.572998026 8,-1.0888604806,2.6476454172\H,3.0992599963,-1.4334765926,0.2293472263 \Ag,2.0123795662,-0.6284200081,-2.6087563258\Ag,1.8899382259,-1.926097 5618,-5.0312511705\Ag,3.5427134273,0.235995475,-4.8075461944\Ag,5.4363 980169,2.1634937329,-5.4918821583\\Version=IA32L-G03RevD.01\HF=-831.22 91149\S2=0.752878\S2-1=0.\S2A=0.750004\RMSD=6.175e-09\RMSF=8.875e-06\T hermal=0.\Dipole=0.2728024,0.3044774,-0.0215264\PG=C01 [X(C5H5Ag4N1)]\ \@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Leave Link 9999 at Mon Jun 9 01:08:15 2008, MaxMem= 6291456 cpu: 1.2 Job cpu time: 0 days 3 hours 40 minutes 9.7 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 9 01:08:15 2008. (Enter /usr/local/gaussian/g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=2,69=2/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5/1,2,3; 4/5=5,7=2,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=101,13=10,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,30=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; Leave Link 1 at Mon Jun 9 01:08:17 2008, MaxMem= 6291456 cpu: 1.2 (Enter /usr/local/gaussian/g03/l101.exe) ------------- pyridine4Agp1 ------------- Redundant internal coordinates taken from checkpoint file: pyridine4Agp1.chk Charge = 1 Multiplicity = 2 C,0,0.4433886173,0.5204805974,-0.1311569461 C,0,0.0846748541,0.7604749869,1.2033363639 C,0,0.8519729152,0.1801107742,2.231029775 C,0,1.9560725534,-0.6225282409,1.8867169639 C,0,2.2569861424,-0.8198827206,0.5309850494 N,0,1.5131837181,-0.2579277128,-0.4653510753 H,0,0.5957121568,0.3482434412,3.2728136131 H,0,-0.1260375785,0.9505288547,-0.9483242076 H,0,-0.7743706381,1.3849774549,1.4250056692 H,0,2.5729980268,-1.0888604806,2.6476454172 H,0,3.0992599963,-1.4334765926,0.2293472263 Ag,0,2.0123795662,-0.6284200081,-2.6087563258 Ag,0,1.8899382259,-1.9260975618,-5.0312511705 Ag,0,3.5427134273,0.235995475,-4.8075461944 Ag,0,5.4363980169,2.1634937329,-5.4918821583 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 14 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 2 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 15 IAtWgt= 1 107 107 107 107 AtmWgt= 1.0078250 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 AtZEff= -1.0000000-245.3400000-245.3400000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Leave Link 101 at Mon Jun 9 01:08:17 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4025 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3646 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0849 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4077 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0849 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4078 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0859 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4027 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0849 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3644 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0849 calculate D2E/DX2 analytically ! ! R12 R(6,12) 2.2317 calculate D2E/DX2 analytically ! ! R13 R(12,13) 2.7509 calculate D2E/DX2 analytically ! ! R14 R(12,14) 2.8149 calculate D2E/DX2 analytically ! ! R15 R(13,14) 2.7306 calculate D2E/DX2 analytically ! ! R16 R(14,15) 2.7874 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.0826 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.9718 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 116.9456 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.9903 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.6962 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 121.3135 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.946 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.5239 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.53 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.0037 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.2986 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.6977 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.0649 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.9892 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 116.9459 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.9125 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.3495 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.7306 calculate D2E/DX2 analytically ! ! A19 A(6,12,14) 145.1676 calculate D2E/DX2 analytically ! ! A20 A(12,14,15) 140.6658 calculate D2E/DX2 analytically ! ! A21 L(13,14,15,-2,-1) 152.4231 calculate D2E/DX2 analytically ! ! A22 L(13,14,15,-3,-2) 187.0975 calculate D2E/DX2 analytically ! ! A23 L(6,12,13,5,-1) 170.1614 calculate D2E/DX2 analytically ! ! A24 L(6,12,13,5,-2) 129.4383 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0102 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9332 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.921 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0145 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.0059 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.9483 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,12) -0.9279 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0377 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) -179.9116 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9594 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,7) 0.0101 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0406 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) -179.9566 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,5) 179.9087 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,10) -0.0073 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0164 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,11) -179.9029 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) 179.9338 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,11) 0.0144 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0114 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,12) -179.0052 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,1) 179.9338 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,12) 0.9172 calculate D2E/DX2 analytically ! ! D25 D(1,6,12,14) 93.2095 calculate D2E/DX2 analytically ! ! D26 D(5,6,12,14) -87.7881 calculate D2E/DX2 analytically ! ! D27 D(6,12,14,15) 1.4571 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 9 01:08:24 2008, MaxMem= 6291456 cpu: 1.5 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Leave Link 106 at Mon Jun 9 01:08:25 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443389 0.520481 -0.131157 2 6 0 0.084675 0.760475 1.203336 3 6 0 0.851973 0.180111 2.231030 4 6 0 1.956073 -0.622528 1.886717 5 6 0 2.256986 -0.819883 0.530985 6 7 0 1.513184 -0.257928 -0.465351 7 1 0 0.595712 0.348243 3.272814 8 1 0 -0.126038 0.950529 -0.948324 9 1 0 -0.774371 1.384977 1.425006 10 1 0 2.572998 -1.088860 2.647645 11 1 0 3.099260 -1.433477 0.229347 12 47 0 2.012380 -0.628420 -2.608756 13 47 0 1.889938 -1.926098 -5.031251 14 47 0 3.542713 0.235995 -4.807546 15 47 0 5.436398 2.163494 -5.491882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402550 0.000000 3 C 2.421305 1.407737 0.000000 4 C 2.768844 2.425250 1.407770 0.000000 5 C 2.350349 2.769210 2.421611 1.402678 0.000000 6 N 1.364576 2.421219 2.810613 2.421014 1.364449 7 H 3.411727 2.171136 1.085934 2.171231 3.412034 8 H 1.084873 2.170291 3.414431 3.853200 3.316853 9 H 2.156834 1.084942 2.178617 3.420318 3.853544 10 H 3.853175 3.420208 2.178482 1.084931 2.156957 11 H 3.316861 3.853544 3.414776 2.170573 1.084854 12 Ag 3.149636 4.491896 5.042201 4.495830 3.155070 13 Ag 5.664731 7.024723 7.632445 7.040025 5.683037 14 Ag 5.617416 6.954410 7.535566 6.933084 5.591770 15 Ag 7.507797 8.685353 9.197507 8.620807 7.435329 6 7 8 9 10 6 N 0.000000 7 H 3.896546 0.000000 8 H 2.093007 4.324543 0.000000 9 H 3.391974 2.523160 2.498355 0.000000 10 H 3.391814 2.523046 4.937094 4.338156 0.000000 11 H 2.092883 4.324924 4.180064 4.937438 2.498775 12 Ag 2.231736 6.128106 3.134157 5.300093 5.306228 13 Ag 4.875672 8.706615 5.386040 7.729490 7.754546 14 Ag 4.818465 8.601723 5.372512 7.668251 7.633837 15 Ag 6.820624 10.175818 7.283948 9.328616 9.221105 11 12 13 14 15 11 H 0.000000 12 Ag 3.143924 0.000000 13 Ag 5.420243 2.750898 0.000000 14 Ag 5.324855 2.814927 2.730633 0.000000 15 Ag 7.150726 5.275519 5.432708 2.787401 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N(1+,2) Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.3748879 0.1462408 0.1091356 Leave Link 202 at Mon Jun 9 01:08:26 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.7363871554 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 9 01:08:27 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 961 NPtTot= 163746 NUsed= 168102 NTot= 168118 NSgBfM= 160 160 160 160. Leave Link 302 at Mon Jun 9 01:08:34 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 9 01:08:35 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the checkpoint file: pyridine4Agp1.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Leave Link 401 at Mon Jun 9 01:08:36 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168101 words used for storage of precomputed grid. IEnd= 270054 IEndB= 270054 NGot= 6291456 MDV= 6063803 LenX= 6063803 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229114934761 DIIS: error= 2.13D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229114934761 IErMin= 1 ErrMin= 2.13D-08 ErrMax= 2.13D-08 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 1.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.38D-09 MaxDP=1.27D-07 OVMax= 2.45D-07 SCF Done: E(UB+HF-LYP) = -831.229114935 A.U. after 1 cycles Convg = 0.4377D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627979308913D+02 PE=-3.536938956427D+03 EE= 1.381175523445D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Mon Jun 9 01:09:53 2008, MaxMem= 6291456 cpu: 76.5 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 59 NBE= 58 NFC= 0 NFV= 0 NROrb= 152 NOA= 59 NOB= 58 NVA= 93 NVB= 94 **** Warning!!: The smallest beta delta epsilon is 0.87922914D-01 Leave Link 801 at Mon Jun 9 01:09:53 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 15. Will process 16 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 9 01:10:05 2008, MaxMem= 6291456 cpu: 12.2 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 9 01:10:06 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 15. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291364. G2DrvN: will do 6 centers at a time, making 3 passes doing MaxLOS=2. G2DrvN: IPasSy=1 do centers 0 through 5. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. G2DrvN: IPasSy=1 do centers 6 through 11. G2DrvN: IPasSy=1 do centers 12 through 15. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 9 01:33:54 2008, MaxMem= 6291456 cpu: 1422.9 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 6291356 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. PrRfSu: requested number of processors reduced to: 1 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. Defaulting to unpruned grid for atomic number 47. There are 48 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 1 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 46 vectors were produced by pass 1. PrRfSu: requested number of processors reduced to: 1 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 46 vectors were produced by pass 2. PrRfSu: requested number of processors reduced to: 1 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 46 vectors were produced by pass 3. PrRfSu: requested number of processors reduced to: 1 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 46 vectors were produced by pass 4. PrRfSu: requested number of processors reduced to: 1 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 45 vectors were produced by pass 5. PrRfSu: requested number of processors reduced to: 1 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 27 vectors were produced by pass 6. 4 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.16D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. PrRfSu: requested number of processors reduced to: 1 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. Isotropic polarizability for W= 0.000000 215.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 9 04:19:31 2008, MaxMem= 6291456 cpu: 9901.1 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.50356 -10.37254 -10.37250 -10.34637 -10.33827 Alpha occ. eigenvalues -- -10.33823 -3.74473 -3.74075 -3.73848 -3.73836 Alpha occ. eigenvalues -- -2.38665 -2.38291 -2.38288 -2.38280 -2.38052 Alpha occ. eigenvalues -- -2.37903 -2.37737 -2.37732 -2.37695 -2.37609 Alpha occ. eigenvalues -- -2.37595 -2.37439 -1.09493 -0.94036 -0.90492 Alpha occ. eigenvalues -- -0.77194 -0.76543 -0.66833 -0.62139 -0.60338 Alpha occ. eigenvalues -- -0.57118 -0.55592 -0.54213 -0.51281 -0.50195 Alpha occ. eigenvalues -- -0.49881 -0.49115 -0.49010 -0.48308 -0.47810 Alpha occ. eigenvalues -- -0.47572 -0.47378 -0.47335 -0.47219 -0.47146 Alpha occ. eigenvalues -- -0.46961 -0.46740 -0.45683 -0.45579 -0.45438 Alpha occ. eigenvalues -- -0.45197 -0.44915 -0.44670 -0.43978 -0.42010 Alpha occ. eigenvalues -- -0.40519 -0.40107 -0.37041 -0.32640 Alpha virt. eigenvalues -- -0.21012 -0.19087 -0.17317 -0.15923 -0.15046 Alpha virt. eigenvalues -- -0.13543 -0.12500 -0.12078 -0.09353 -0.08158 Alpha virt. eigenvalues -- -0.07886 -0.05689 -0.05507 -0.04948 -0.04338 Alpha virt. eigenvalues -- -0.02732 -0.01993 -0.01285 -0.00916 -0.00084 Alpha virt. eigenvalues -- 0.00230 0.00892 0.01334 0.01896 0.02531 Alpha virt. eigenvalues -- 0.03965 0.04303 0.04969 0.05379 0.07151 Alpha virt. eigenvalues -- 0.08120 0.09856 0.12272 0.13298 0.14167 Alpha virt. eigenvalues -- 0.15781 0.18088 0.19355 0.20867 0.21293 Alpha virt. eigenvalues -- 0.22871 0.24993 0.26082 0.27267 0.27984 Alpha virt. eigenvalues -- 0.29248 0.30398 0.30844 0.33790 0.34195 Alpha virt. eigenvalues -- 0.36706 0.37534 0.38999 0.40168 0.43328 Alpha virt. eigenvalues -- 0.43652 0.44200 0.45346 0.46405 0.47502 Alpha virt. eigenvalues -- 0.50063 0.50196 0.51839 0.53318 0.53533 Alpha virt. eigenvalues -- 0.54534 0.57604 0.58312 0.58477 0.59888 Alpha virt. eigenvalues -- 0.62007 0.63774 0.68536 0.68765 0.71830 Alpha virt. eigenvalues -- 0.73223 0.82000 0.86116 0.90697 0.94254 Alpha virt. eigenvalues -- 0.96809 0.97737 0.99613 1.03697 1.07898 Alpha virt. eigenvalues -- 1.09793 1.17391 1.27711 1.35841 1.53133 Alpha virt. eigenvalues -- 1.55875 1.60852 2.41080 Beta occ. eigenvalues -- -14.50346 -10.37254 -10.37250 -10.34637 -10.33827 Beta occ. eigenvalues -- -10.33823 -3.74346 -3.74043 -3.73836 -3.73822 Beta occ. eigenvalues -- -2.38530 -2.38254 -2.38240 -2.38233 -2.38024 Beta occ. eigenvalues -- -2.37886 -2.37728 -2.37716 -2.37665 -2.37617 Beta occ. eigenvalues -- -2.37592 -2.37452 -1.09482 -0.94032 -0.90491 Beta occ. eigenvalues -- -0.77192 -0.76539 -0.66827 -0.62135 -0.60336 Beta occ. eigenvalues -- -0.57117 -0.55563 -0.54204 -0.51040 -0.50193 Beta occ. eigenvalues -- -0.49732 -0.48966 -0.48823 -0.48074 -0.47599 Beta occ. eigenvalues -- -0.47476 -0.47121 -0.47092 -0.46957 -0.46841 Beta occ. eigenvalues -- -0.46775 -0.46645 -0.45629 -0.45526 -0.45399 Beta occ. eigenvalues -- -0.45160 -0.44845 -0.44498 -0.43905 -0.41986 Beta occ. eigenvalues -- -0.40451 -0.40107 -0.36106 Beta virt. eigenvalues -- -0.27314 -0.20434 -0.18487 -0.17267 -0.15560 Beta virt. eigenvalues -- -0.15046 -0.12679 -0.11667 -0.11163 -0.09054 Beta virt. eigenvalues -- -0.08103 -0.07775 -0.05546 -0.05422 -0.04831 Beta virt. eigenvalues -- -0.04074 -0.02584 -0.01891 -0.01127 -0.00837 Beta virt. eigenvalues -- 0.00286 0.00423 0.01232 0.01641 0.02185 Beta virt. eigenvalues -- 0.02575 0.04201 0.04365 0.05405 0.05434 Beta virt. eigenvalues -- 0.07179 0.08347 0.09854 0.12280 0.13463 Beta virt. eigenvalues -- 0.14191 0.15849 0.18099 0.19631 0.20905 Beta virt. eigenvalues -- 0.21299 0.22870 0.24999 0.26120 0.27280 Beta virt. eigenvalues -- 0.27988 0.29252 0.30413 0.30932 0.33810 Beta virt. eigenvalues -- 0.34212 0.37414 0.37630 0.39316 0.40577 Beta virt. eigenvalues -- 0.44224 0.44341 0.45029 0.45505 0.46765 Beta virt. eigenvalues -- 0.47827 0.50291 0.50837 0.51955 0.53504 Beta virt. eigenvalues -- 0.53761 0.54903 0.57622 0.58471 0.58653 Beta virt. eigenvalues -- 0.60095 0.62194 0.64090 0.68828 0.68856 Beta virt. eigenvalues -- 0.72203 0.73590 0.82146 0.86223 0.90940 Beta virt. eigenvalues -- 0.94255 0.96834 0.97738 0.99613 1.03704 Beta virt. eigenvalues -- 1.07898 1.09817 1.17644 1.27712 1.35896 Beta virt. eigenvalues -- 1.53354 1.55917 1.61093 2.41192 Alpha Molecular Orbital Coefficients 54 55 56 57 58 O O O O O EIGENVALUES -- -0.43978 -0.42010 -0.40519 -0.40107 -0.37041 1 1 C 1S 0.00093 0.00043 -0.01609 0.00003 -0.00373 2 2S -0.00231 -0.00102 0.04056 -0.00012 0.00904 3 3S -0.00055 -0.00074 0.03162 -0.00030 -0.00067 4 4PX -0.00211 -0.05970 0.06568 0.22904 0.02407 5 4PY 0.00737 -0.07762 -0.04713 0.31286 -0.02178 6 4PZ 0.01449 0.00317 -0.13021 0.00516 -0.02217 7 5PX 0.00298 -0.02009 -0.02059 0.08693 0.00166 8 5PY 0.00079 -0.02810 0.01428 0.11813 -0.00394 9 5PZ 0.00178 0.00062 -0.02346 0.00111 -0.01902 10 2 C 1S -0.00091 -0.00037 0.01338 -0.00001 0.00398 11 2S 0.00210 0.00080 -0.03266 -0.00006 -0.01110 12 3S 0.00303 0.00124 -0.04753 -0.00002 -0.00271 13 4PX -0.07493 0.14430 -0.03764 0.20690 -0.00986 14 4PY -0.10962 0.19471 0.02730 0.28256 0.00938 15 4PZ -0.01712 -0.00149 0.14474 0.00498 0.03495 16 5PX -0.02622 0.05124 0.00166 0.07589 0.00028 17 5PY -0.03684 0.06931 -0.00058 0.10375 0.00118 18 5PZ -0.00377 0.00025 0.04132 0.00053 0.00987 19 3 C 1S 0.00030 0.00011 -0.00201 0.00000 0.00082 20 2S -0.00061 -0.00030 0.00424 0.00000 -0.00254 21 3S -0.00001 -0.00012 -0.01936 -0.00004 -0.01143 22 4PX -0.11323 0.22805 0.01600 -0.00014 0.00477 23 4PY -0.15012 0.31267 -0.00688 -0.00023 0.00346 24 4PZ 0.00637 0.00825 -0.05813 0.00005 -0.00610 25 5PX -0.03501 0.07629 0.00638 -0.00128 0.00277 26 5PY -0.04666 0.10466 -0.00325 0.00080 0.00047 27 5PZ 0.00100 0.00263 -0.02399 -0.00039 -0.00725 28 4 C 1S -0.00110 -0.00039 0.01337 -0.00001 0.00396 29 2S 0.00251 0.00085 -0.03264 0.00011 -0.01105 30 3S 0.00400 0.00125 -0.04748 0.00002 -0.00260 31 4PX -0.07511 0.14412 -0.03188 -0.20715 -0.00496 32 4PY -0.10995 0.19412 0.02253 -0.28275 0.00598 33 4PZ -0.01838 -0.00158 0.14682 -0.00521 0.03657 34 5PX -0.02608 0.05093 -0.01901 -0.07669 -0.00354 35 5PY -0.03697 0.06936 0.01451 -0.10333 0.00409 36 5PZ -0.00408 0.00027 0.03364 -0.00084 0.00866 37 5 C 1S 0.00132 0.00047 -0.01606 -0.00001 -0.00367 38 2S -0.00331 -0.00112 0.04051 0.00008 0.00889 39 3S -0.00366 -0.00099 0.03055 0.00015 -0.00150 40 4PX 0.00064 -0.05874 0.00210 -0.22929 -0.01396 41 4PY 0.00463 -0.07932 -0.00075 -0.31240 0.00648 42 4PZ 0.01769 0.00388 -0.15314 -0.00506 -0.03583 43 5PX -0.00059 -0.02134 0.02672 -0.08698 0.00468 44 5PY 0.00289 -0.02759 -0.02092 -0.11810 -0.00608 45 5PZ 0.00105 0.00055 -0.00589 -0.00101 -0.01741 46 6 N 1S -0.00345 -0.00136 0.04631 -0.00003 0.01957 47 2S 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0.21418 151 8D+2 -0.00225 -0.00047 -0.00007 0.00021 -0.00010 152 8D-2 0.00505 -0.00039 0.00207 0.00127 0.00126 146 147 148 149 150 146 7D+2 0.75214 147 7D-2 0.00009 0.74871 148 8D 0 -0.00004 0.00208 0.06087 149 8D+1 0.00026 0.00116 -0.00021 0.06094 150 8D-1 -0.00008 0.00116 -0.00021 -0.00035 0.06094 151 8D+2 0.21433 0.00009 -0.00003 0.00007 0.00002 152 8D-2 0.00001 0.21128 0.00081 0.00053 0.00053 151 152 151 8D+2 0.06116 152 8D-2 0.00002 0.05969 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 1.03887 2 2S -0.07631 0.19542 3 3S -0.08617 0.14656 0.13684 4 4PX 0.00581 -0.01157 0.01963 0.26114 5 4PY -0.00422 0.00841 -0.01417 -0.01117 0.25480 6 4PZ -0.00046 -0.00136 -0.01181 0.01254 -0.01021 7 5PX 0.01431 -0.02614 -0.00688 0.05898 0.01583 8 5PY -0.01066 0.01955 0.00537 0.01551 0.06915 9 5PZ 0.00628 -0.02188 -0.02123 0.00607 -0.00406 10 2 C 1S 0.00960 -0.01930 -0.00157 0.01057 -0.00697 11 2S -0.01887 0.03458 0.01241 -0.02116 0.01396 12 3S -0.00711 0.02044 0.01056 -0.00535 0.00249 13 4PX -0.01384 0.02897 0.03276 0.05367 0.08360 14 4PY 0.00934 -0.01957 -0.02300 0.08362 0.10841 15 4PZ 0.04628 -0.09774 -0.05580 0.05399 -0.03342 16 5PX -0.00335 0.00927 -0.00067 0.00138 0.03875 17 5PY 0.00286 -0.00730 0.00001 0.03875 0.02610 18 5PZ -0.02207 0.02862 0.02725 0.00933 -0.00665 19 3 C 1S -0.00180 0.00298 0.01033 -0.00032 0.00009 20 2S 0.00323 -0.00712 -0.01787 0.00120 -0.00045 21 3S 0.01000 -0.01472 -0.01779 -0.01125 0.00854 22 4PX -0.00169 0.00620 -0.03081 0.00861 0.00231 23 4PY 0.00139 -0.00491 0.02207 0.00271 0.01011 24 4PZ -0.00863 0.02121 0.03362 -0.00630 0.00425 25 5PX -0.01580 0.02333 0.01882 0.00521 -0.00527 26 5PY 0.01156 -0.01708 -0.01379 -0.00422 0.00360 27 5PZ 0.00007 0.00020 0.00160 0.00909 -0.00698 28 4 C 1S -0.00203 0.00356 0.01401 0.00287 -0.00217 29 2S 0.00375 -0.00860 -0.02077 -0.00746 0.00572 30 3S 0.01563 -0.02929 -0.03843 -0.02676 0.02005 31 4PX -0.00295 0.00545 0.04304 -0.04077 -0.04573 32 4PY 0.00223 -0.00420 -0.03134 -0.04572 -0.06908 33 4PZ -0.00398 0.01266 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0.02309 0.04578 54 5PZ -0.01284 0.02769 0.02700 0.02770 -0.01868 55 7 H 1S -0.00384 0.00909 0.01678 -0.00536 0.00363 56 2S -0.00768 0.01498 0.02103 -0.01022 0.00691 57 8 H 1S -0.03425 0.07343 0.04644 -0.07958 0.06019 58 2S -0.00081 0.00625 -0.00278 -0.04860 0.03660 59 9 H 1S 0.00672 -0.01620 -0.02291 0.01161 -0.00832 60 2S 0.00851 -0.01557 -0.02487 0.00577 -0.00383 61 10 H 1S -0.00060 0.00211 0.00826 -0.00010 0.00005 62 2S -0.00350 0.00611 0.01752 0.01669 -0.01232 63 11 H 1S -0.00508 0.01219 0.01837 0.02110 -0.01534 64 2S -0.00333 0.01433 0.01750 0.03377 -0.02487 65 12 Ag 1S -0.00045 0.00084 -0.00098 -0.00109 0.00075 66 2S 0.00493 -0.01307 -0.01495 -0.01783 0.01133 67 3S -0.00349 0.00433 0.00226 0.00791 -0.00596 68 4PX -0.00002 -0.00005 0.00248 -0.00234 -0.00189 69 4PY 0.00001 0.00007 -0.00170 -0.00188 -0.00340 70 4PZ -0.00220 0.00501 0.00389 0.00649 -0.00466 71 5PX 0.00015 0.00041 -0.00127 0.00142 0.00209 72 5PY -0.00028 -0.00013 0.00091 0.00256 0.00251 73 5PZ 0.00170 -0.00437 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142 143 144 145 141 6PY 0.00274 142 6PZ 0.00000 0.00140 143 7D 0 0.00000 0.00000 1.51556 144 7D+1 0.00000 0.00000 0.00000 1.51564 145 7D-1 0.00000 0.00000 0.00000 0.00000 1.51553 146 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 147 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 148 8D 0 0.00000 0.00000 0.17901 0.00000 0.00000 149 8D+1 0.00000 0.00000 0.00000 0.17910 0.00000 150 8D-1 0.00000 0.00000 0.00000 0.00000 0.17910 151 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 152 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 7D+2 1.51356 147 7D-2 0.00000 1.50404 148 8D 0 0.00000 0.00000 0.11785 149 8D+1 0.00000 0.00000 0.00000 0.11796 150 8D-1 0.00000 0.00000 0.00000 0.00000 0.11797 151 8D+2 0.17926 0.00000 0.00000 0.00000 0.00000 152 8D-2 0.00000 0.17683 0.00000 0.00000 0.00000 151 152 151 8D+2 0.11840 152 8D-2 0.00000 0.11591 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 C 1S 1.99813 0.99906 0.99906 0.00000 2 2S 0.76101 0.38050 0.38051 -0.00002 3 3S 0.47824 0.23911 0.23913 -0.00002 4 4PX 0.82265 0.41143 0.41122 0.00021 5 4PY 0.78390 0.39187 0.39203 -0.00017 6 4PZ 0.97265 0.48632 0.48633 -0.00002 7 5PX 0.11372 0.05685 0.05687 -0.00001 8 5PY 0.15764 0.07878 0.07886 -0.00008 9 5PZ 0.06762 0.03386 0.03376 0.00009 10 2 C 1S 1.99818 0.99909 0.99909 0.00000 11 2S 0.75028 0.37515 0.37514 0.00001 12 3S 0.51914 0.25957 0.25957 0.00000 13 4PX 0.88825 0.44413 0.44412 0.00001 14 4PY 0.81845 0.40923 0.40922 0.00001 15 4PZ 0.91392 0.45699 0.45694 0.00005 16 5PX 0.16475 0.08237 0.08238 0.00000 17 5PY 0.19458 0.09730 0.09729 0.00001 18 5PZ -0.08007 -0.04004 -0.04003 -0.00001 19 3 C 1S 1.99818 0.99909 0.99909 0.00000 20 2S 0.75872 0.37936 0.37936 0.00000 21 3S 0.51055 0.25528 0.25528 0.00000 22 4PX 0.84571 0.42286 0.42285 0.00001 23 4PY 0.77399 0.38700 0.38699 0.00001 24 4PZ 0.97078 0.48539 0.48539 0.00000 25 5PX 0.04500 0.02249 0.02251 -0.00001 26 5PY 0.12178 0.06089 0.06088 0.00001 27 5PZ 0.12581 0.06291 0.06290 0.00001 28 4 C 1S 1.99818 0.99909 0.99909 0.00000 29 2S 0.75031 0.37516 0.37515 0.00001 30 3S 0.51883 0.25942 0.25941 0.00000 31 4PX 0.87308 0.43655 0.43653 0.00002 32 4PY 0.81111 0.40556 0.40555 0.00001 33 4PZ 0.93635 0.46821 0.46814 0.00007 34 5PX 0.09060 0.04531 0.04529 0.00002 35 5PY 0.15773 0.07886 0.07887 -0.00001 36 5PZ 0.03098 0.01548 0.01549 -0.00001 37 5 C 1S 1.99813 0.99906 0.99906 0.00000 38 2S 0.76100 0.38049 0.38051 -0.00002 39 3S 0.47848 0.23923 0.23925 -0.00003 40 4PX 0.86825 0.43406 0.43418 -0.00012 41 4PY 0.80617 0.40316 0.40301 0.00014 42 4PZ 0.90469 0.45235 0.45235 0.00000 43 5PX 0.14962 0.07481 0.07482 -0.00001 44 5PY 0.17574 0.08784 0.08789 -0.00005 45 5PZ 0.01525 0.00767 0.00758 0.00009 46 6 N 1S 1.99872 0.99936 0.99936 0.00000 47 2S 0.85234 0.42645 0.42590 0.00055 48 3S 0.75107 0.37564 0.37544 0.00020 49 4PX 0.95190 0.47606 0.47584 0.00022 50 4PY 0.92645 0.46344 0.46301 0.00043 51 4PZ 1.10712 0.55460 0.55251 0.00209 52 5PX 0.11076 0.05538 0.05538 0.00001 53 5PY 0.22553 0.11268 0.11285 -0.00017 54 5PZ 0.32374 0.16156 0.16218 -0.00062 55 7 H 1S 0.51713 0.25857 0.25857 0.00000 56 2S 0.21665 0.10832 0.10833 0.00000 57 8 H 1S 0.52210 0.26106 0.26105 0.00001 58 2S 0.22603 0.11304 0.11298 0.00006 59 9 H 1S 0.51589 0.25795 0.25793 0.00002 60 2S 0.22643 0.11322 0.11320 0.00002 61 10 H 1S 0.51590 0.25796 0.25794 0.00002 62 2S 0.22652 0.11327 0.11325 0.00002 63 11 H 1S 0.52208 0.26105 0.26103 0.00001 64 2S 0.22588 0.11297 0.11291 0.00006 65 12 Ag 1S 1.98632 0.99315 0.99317 -0.00002 66 2S 0.57831 0.30502 0.27329 0.03174 67 3S 0.09291 0.05237 0.04054 0.01183 68 4PX 1.99794 0.99896 0.99899 -0.00003 69 4PY 1.99790 0.99895 0.99895 0.00000 70 4PZ 1.99953 0.99978 0.99975 0.00003 71 5PX 0.03400 0.01762 0.01638 0.00124 72 5PY 0.02979 0.01824 0.01155 0.00669 73 5PZ 0.16995 0.08916 0.08079 0.00838 74 6PX 0.00624 0.00371 0.00254 0.00117 75 6PY 0.00712 0.00470 0.00242 0.00228 76 6PZ -0.02009 -0.01062 -0.00947 -0.00115 77 7D 0 1.65796 0.82838 0.82957 -0.00119 78 7D+1 1.67835 0.83919 0.83916 0.00002 79 7D-1 1.67473 0.83761 0.83712 0.00048 80 7D+2 1.69623 0.84792 0.84831 -0.00040 81 7D-2 1.69667 0.84812 0.84855 -0.00043 82 8D 0 0.29358 0.14725 0.14633 0.00092 83 8D+1 0.29529 0.14791 0.14738 0.00053 84 8D-1 0.29446 0.14743 0.14703 0.00040 85 8D+2 0.29734 0.14890 0.14844 0.00047 86 8D-2 0.29708 0.14878 0.14830 0.00048 87 13 Ag 1S 1.98841 0.99419 0.99422 -0.00002 88 2S 0.65521 0.38100 0.27421 0.10679 89 3S 0.17772 0.12009 0.05763 0.06247 90 4PX 1.99776 0.99884 0.99892 -0.00008 91 4PY 1.99774 0.99883 0.99891 -0.00007 92 4PZ 1.99763 0.99880 0.99883 -0.00002 93 5PX 0.02405 0.01223 0.01181 0.00042 94 5PY 0.03895 0.01922 0.01973 -0.00050 95 5PZ 0.02814 0.01699 0.01115 0.00584 96 6PX -0.00520 -0.00344 -0.00176 -0.00167 97 6PY -0.00488 -0.00265 -0.00223 -0.00042 98 6PZ -0.00323 -0.00200 -0.00123 -0.00077 99 7D 0 1.67953 0.83919 0.84034 -0.00114 100 7D+1 1.69309 0.84570 0.84739 -0.00169 101 7D-1 1.68262 0.84087 0.84175 -0.00088 102 7D+2 1.69232 0.84535 0.84697 -0.00163 103 7D-2 1.68604 0.84199 0.84405 -0.00206 104 8D 0 0.29837 0.14992 0.14845 0.00147 105 8D+1 0.30030 0.15097 0.14932 0.00165 106 8D-1 0.29967 0.15055 0.14912 0.00143 107 8D+2 0.29983 0.15073 0.14911 0.00162 108 8D-2 0.29741 0.14954 0.14787 0.00167 109 14 Ag 1S 1.98711 0.99354 0.99356 -0.00002 110 2S 0.70348 0.36681 0.33667 0.03014 111 3S 0.05888 0.00414 0.05474 -0.05060 112 4PX 1.99799 0.99908 0.99891 0.00017 113 4PY 1.99796 0.99907 0.99889 0.00018 114 4PZ 1.99780 0.99889 0.99890 -0.00001 115 5PX 0.09765 0.07848 0.01918 0.05930 116 5PY 0.10374 0.08364 0.02010 0.06354 117 5PZ 0.03542 0.02190 0.01352 0.00838 118 6PX -0.06023 -0.06053 0.00030 -0.06083 119 6PY -0.06894 -0.06876 -0.00018 -0.06857 120 6PZ -0.00664 -0.00618 -0.00046 -0.00572 121 7D 0 1.68282 0.84099 0.84183 -0.00084 122 7D+1 1.68170 0.84008 0.84162 -0.00154 123 7D-1 1.68489 0.84169 0.84320 -0.00151 124 7D+2 1.68446 0.84092 0.84355 -0.00263 125 7D-2 1.67622 0.83745 0.83877 -0.00131 126 8D 0 0.29953 0.15028 0.14924 0.00104 127 8D+1 0.29929 0.15025 0.14904 0.00121 128 8D-1 0.30088 0.15105 0.14983 0.00122 129 8D+2 0.30163 0.15170 0.14993 0.00177 130 8D-2 0.30019 0.15076 0.14943 0.00133 131 15 Ag 1S 1.99036 0.99515 0.99521 -0.00006 132 2S 0.54530 0.50490 0.04040 0.46450 133 3S 0.34613 0.32388 0.02225 0.30164 134 4PX 1.99770 0.99875 0.99895 -0.00021 135 4PY 1.99770 0.99875 0.99895 -0.00020 136 4PZ 1.99778 0.99875 0.99902 -0.00027 137 5PX 0.02322 0.01514 0.00809 0.00705 138 5PY 0.02351 0.01520 0.00831 0.00690 139 5PZ 0.00980 0.00591 0.00388 0.00203 140 6PX 0.00362 0.00265 0.00098 0.00167 141 6PY 0.00360 0.00265 0.00094 0.00171 142 6PZ -0.00009 -0.00004 -0.00005 0.00002 143 7D 0 1.69568 0.84476 0.85092 -0.00616 144 7D+1 1.69575 0.84462 0.85113 -0.00650 145 7D-1 1.69565 0.84457 0.85108 -0.00651 146 7D+2 1.69388 0.84352 0.85037 -0.00685 147 7D-2 1.68440 0.83990 0.84449 -0.00459 148 8D 0 0.29893 0.15270 0.14623 0.00646 149 8D+1 0.29927 0.15291 0.14636 0.00655 150 8D-1 0.29935 0.15295 0.14640 0.00654 151 8D+2 0.30090 0.15376 0.14714 0.00663 152 8D-2 0.29833 0.15218 0.14615 0.00604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.216875 0.472746 -0.071842 -0.023752 -0.171918 0.417647 2 C 0.472746 5.028276 0.518495 -0.050938 -0.023674 -0.046539 3 C -0.071842 0.518495 4.980957 0.518571 -0.071947 -0.031377 4 C -0.023752 -0.050938 0.518571 5.027555 0.473079 -0.046506 5 C -0.171918 -0.023674 -0.071947 0.473079 5.216989 0.419174 6 N 0.417647 -0.046539 -0.031377 -0.046506 0.419174 6.469765 7 H 0.004272 -0.025292 0.331577 -0.025270 0.004282 -0.000172 8 H 0.333965 -0.033086 0.005415 -0.000728 0.003962 -0.027023 9 H -0.021728 0.323219 -0.015783 0.004134 0.000677 0.003291 10 H 0.000679 0.004136 -0.015749 0.323224 -0.021798 0.003303 11 H 0.003985 -0.000731 0.005405 -0.033020 0.333814 -0.026864 12 Ag -0.005515 0.000951 -0.003215 0.000868 -0.005487 0.117587 13 Ag -0.000114 -0.000058 -0.000039 -0.000058 -0.000145 -0.003817 14 Ag 0.000185 -0.000004 0.000052 0.000018 0.000254 -0.000813 15 Ag 0.000078 -0.000007 0.000000 -0.000011 0.000071 -0.000030 7 8 9 10 11 12 1 C 0.004272 0.333965 -0.021728 0.000679 0.003985 -0.005515 2 C -0.025292 -0.033086 0.323219 0.004136 -0.000731 0.000951 3 C 0.331577 0.005415 -0.015783 -0.015749 0.005405 -0.003215 4 C -0.025270 -0.000728 0.004134 0.323224 -0.033020 0.000868 5 C 0.004282 0.003962 0.000677 -0.021798 0.333814 -0.005487 6 N -0.000172 -0.027023 0.003291 0.003303 -0.026864 0.117587 7 H 0.448054 -0.000060 -0.001886 -0.001887 -0.000059 0.000242 8 H -0.000060 0.463659 0.000581 0.000002 -0.000112 0.001033 9 H -0.001886 0.000581 0.449075 -0.000081 0.000002 0.000754 10 H -0.001887 0.000002 -0.000081 0.449191 0.000582 0.000759 11 H -0.000059 -0.000112 0.000002 0.000582 0.463395 0.001012 12 Ag 0.000242 0.001033 0.000754 0.000759 0.001012 18.418640 13 Ag -0.000002 -0.000063 0.000023 0.000024 -0.000021 0.155933 14 Ag -0.000023 0.000545 0.000036 0.000032 0.000524 0.083626 15 Ag 0.000000 0.000043 0.000000 0.000001 0.000050 -0.005565 13 14 15 1 C -0.000114 0.000185 0.000078 2 C -0.000058 -0.000004 -0.000007 3 C -0.000039 0.000052 0.000000 4 C -0.000058 0.000018 -0.000011 5 C -0.000145 0.000254 0.000071 6 N -0.003817 -0.000813 -0.000030 7 H -0.000002 -0.000023 0.000000 8 H -0.000063 0.000545 0.000043 9 H 0.000023 0.000036 0.000000 10 H 0.000024 0.000032 0.000001 11 H -0.000021 0.000524 0.000050 12 Ag 0.155933 0.083626 -0.005565 13 Ag 18.571827 0.118336 -0.020355 14 Ag 0.118336 18.474653 0.078419 15 Ag -0.020355 0.078419 18.848066 Mulliken atomic charges: 1 1 C -0.155562 2 C -0.167495 3 C -0.150519 4 C -0.167167 5 C -0.157334 6 N -0.247626 7 H 0.266222 8 H 0.251868 9 H 0.257686 10 H 0.257581 11 H 0.252039 12 Ag 0.238376 13 Ag 0.178531 14 Ag 0.244160 15 Ag 0.099241 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.096306 2 C 0.090191 3 C 0.115703 4 C 0.090414 5 C 0.094705 6 N -0.247626 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.238376 13 Ag 0.178531 14 Ag 0.244160 15 Ag 0.099241 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000092 0.000073 0.000039 -0.000028 0.000238 -0.000520 2 C 0.000073 0.000112 -0.000098 0.000023 -0.000035 0.000010 3 C 0.000039 -0.000098 0.000220 -0.000088 0.000041 -0.000028 4 C -0.000028 0.000023 -0.000088 0.000119 0.000060 0.000004 5 C 0.000238 -0.000035 0.000041 0.000060 0.000109 -0.000582 6 N -0.000520 0.000010 -0.000028 0.000004 -0.000582 0.008881 7 H -0.000008 0.000021 -0.000049 0.000019 -0.000009 0.000006 8 H -0.000016 -0.000001 0.000000 0.000000 0.000002 -0.000018 9 H -0.000039 0.000019 -0.000018 0.000004 -0.000006 0.000013 10 H -0.000005 0.000004 -0.000015 0.000018 -0.000038 0.000012 11 H 0.000002 0.000001 0.000000 0.000001 -0.000009 -0.000021 12 Ag 0.000075 -0.000083 0.000031 -0.000070 0.000170 -0.005469 13 Ag 0.000117 -0.000014 0.000003 -0.000013 0.000129 -0.001703 14 Ag -0.000009 0.000050 -0.000003 0.000045 -0.000026 0.001743 15 Ag -0.000020 0.000009 0.000000 0.000009 -0.000032 0.000369 7 8 9 10 11 12 1 C -0.000008 -0.000016 -0.000039 -0.000005 0.000002 0.000075 2 C 0.000021 -0.000001 0.000019 0.000004 0.000001 -0.000083 3 C -0.000049 0.000000 -0.000018 -0.000015 0.000000 0.000031 4 C 0.000019 0.000000 0.000004 0.000018 0.000001 -0.000070 5 C -0.000009 0.000002 -0.000006 -0.000038 -0.000009 0.000170 6 N 0.000006 -0.000018 0.000013 0.000012 -0.000021 -0.005469 7 H 0.000013 0.000000 0.000003 0.000003 0.000000 0.000000 8 H 0.000000 0.000027 0.000001 0.000000 0.000000 0.000086 9 H 0.000003 0.000001 0.000063 0.000000 0.000000 0.000009 10 H 0.000003 0.000000 0.000000 0.000061 0.000001 0.000008 11 H 0.000000 0.000000 0.000000 0.000001 0.000030 0.000080 12 Ag 0.000000 0.000086 0.000009 0.000008 0.000080 0.053951 13 Ag 0.000000 0.000030 0.000002 0.000002 0.000030 0.050863 14 Ag -0.000003 -0.000040 -0.000010 -0.000009 -0.000039 -0.022808 15 Ag 0.000000 -0.000004 -0.000001 -0.000001 -0.000005 -0.013393 13 14 15 1 C 0.000117 -0.000009 -0.000020 2 C -0.000014 0.000050 0.000009 3 C 0.000003 -0.000003 0.000000 4 C -0.000013 0.000045 0.000009 5 C 0.000129 -0.000026 -0.000032 6 N -0.001703 0.001743 0.000369 7 H 0.000000 -0.000003 0.000000 8 H 0.000030 -0.000040 -0.000004 9 H 0.000002 -0.000010 -0.000001 10 H 0.000002 -0.000009 -0.000001 11 H 0.000030 -0.000039 -0.000005 12 Ag 0.050863 -0.022808 -0.013393 13 Ag 0.184825 -0.033338 -0.028564 14 Ag -0.033338 0.003850 0.025264 15 Ag -0.028564 0.025264 0.802743 Mulliken atomic spin densities: 1 1 C -0.000010 2 C 0.000091 3 C 0.000034 4 C 0.000104 5 C 0.000014 6 N 0.002697 7 H -0.000005 8 H 0.000069 9 H 0.000041 10 H 0.000040 11 H 0.000070 12 Ag 0.063448 13 Ag 0.172369 14 Ag -0.025333 15 Ag 0.786373 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.111491 2 C -0.118466 3 C 0.119983 4 C -0.118498 5 C 0.109111 6 N -0.417950 7 H 0.077853 8 H 0.076512 9 H 0.072694 10 H 0.072524 11 H 0.076203 12 Ag 0.419486 13 Ag 0.182991 14 Ag 0.051090 15 Ag 0.284977 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.188004 2 C -0.045772 3 C 0.197835 4 C -0.045974 5 C 0.185314 6 N -0.417950 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.419486 13 Ag 0.182991 14 Ag 0.051090 15 Ag 0.284977 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 10581.6570 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.6715 Y= 0.5916 Z= -12.3947 Tot= 17.7354 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1885 YY= -92.0145 ZZ= -17.0951 XY= 10.7101 XZ= -54.8779 YZ= -4.2662 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2442 YY= -38.5818 ZZ= 36.3376 XY= 10.7101 XZ= -54.8779 YZ= -4.2662 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -547.4652 YYY= 16.0930 ZZZ= 488.8070 XYY= -217.5819 XXY= 105.8503 XXZ= 26.0749 XZZ= 53.6946 YZZ= 27.8166 YYZ= 215.6457 XYZ= -98.9548 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4484.6152 YYYY= -1066.7769 ZZZZ= -7468.7278 XXXY= 297.6897 XXXZ= 1791.1334 YYYX= -262.1230 YYYZ= 73.4963 ZZZX= 1563.0687 ZZZY= -47.1353 XXYY= -886.2738 XXZZ= -1058.3597 YYZZ= -1368.1631 XXYZ= -629.6574 YYXZ= 764.9704 ZZXY= 390.8444 N-N= 8.617363871554D+02 E-N=-3.536938955501D+03 KE= 4.627979308913D+02 Orbital energies and kinetic energies (alpha): 1 2 54 O -0.43978 3.11102 55 O -0.42010 1.87026 56 O -0.40519 2.42783 57 O -0.40107 1.16301 58 O -0.37041 0.69966 59 O -0.32640 0.48674 60 V -0.21012 0.52528 61 V -0.19087 0.64319 62 V -0.17317 1.54333 63 V -0.15923 0.27017 64 V -0.15046 1.38090 Orbital energies and kinetic energies (beta): 1 2 54 O -0.43905 3.11559 55 O -0.41986 1.89855 56 O -0.40451 2.45363 57 O -0.40107 1.16303 58 O -0.36106 0.65312 59 V -0.27314 0.45379 60 V -0.20434 0.53595 61 V -0.18487 0.64865 62 V -0.17267 1.51951 63 V -0.15560 0.26889 64 V -0.15046 1.38089 Total kinetic energy from orbitals= 4.627979308913D+02 Exact polarizability: 212.700 59.450 207.039 -45.148 -16.477 227.206 Approx polarizability: 328.303 84.479 329.567 -40.647 -17.360 307.950 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00011 -0.12227 -0.04363 -0.04078 2 C(13) 0.00004 0.04705 0.01679 0.01569 3 C(13) 0.00002 0.02036 0.00727 0.00679 4 C(13) 0.00005 0.05938 0.02119 0.01981 5 C(13) -0.00010 -0.11192 -0.03993 -0.03733 6 N(14) 0.00571 1.84583 0.65864 0.61570 7 H(1) 0.00000 -0.00262 -0.00093 -0.00087 8 H(1) 0.00001 0.03442 0.01228 0.01148 9 H(1) 0.00002 0.07346 0.02621 0.02450 10 H(1) 0.00002 0.07401 0.02641 0.02469 11 H(1) 0.00001 0.04253 0.01518 0.01419 12 Ag(107 0.00000 -0.00072 -0.00026 -0.00024 13 Ag(107 0.00002 -0.00327 -0.00117 -0.00109 14 Ag(107 0.00001 -0.00134 -0.00048 -0.00045 15 Ag(107 0.00012 -0.02113 -0.00754 -0.00705 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000584 -0.000895 0.000311 2 Atom -0.000114 -0.000322 0.000436 3 Atom -0.000151 -0.000227 0.000378 4 Atom -0.000324 -0.000348 0.000672 5 Atom -0.000815 -0.000110 0.000925 6 Atom -0.004096 -0.002996 0.007091 7 Atom -0.000108 -0.000173 0.000281 8 Atom 0.000097 -0.000310 0.000213 9 Atom -0.000003 -0.000193 0.000197 10 Atom -0.000210 -0.000211 0.000422 11 Atom -0.000446 -0.000427 0.000874 12 Atom -0.005095 0.000875 0.004220 13 Atom -0.008027 -0.002395 0.010422 14 Atom 0.007413 0.007423 -0.014836 15 Atom 0.009120 0.009827 -0.018947 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000144 -0.000712 0.000216 2 Atom -0.000002 -0.000477 0.000111 3 Atom 0.000068 -0.000277 -0.000024 4 Atom 0.000089 -0.000230 -0.000111 5 Atom -0.000149 -0.000173 -0.000618 6 Atom 0.000246 -0.001844 0.003428 7 Atom 0.000018 -0.000183 -0.000005 8 Atom -0.000188 -0.000745 0.000289 9 Atom -0.000049 -0.000327 0.000089 10 Atom 0.000040 -0.000078 -0.000133 11 Atom 0.000118 0.000029 -0.000386 12 Atom 0.000988 0.003756 0.008743 13 Atom 0.000114 0.001165 0.010134 14 Atom 0.021246 -0.006680 -0.008431 15 Atom 0.032794 -0.011415 -0.011351 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0009 -0.125 -0.045 -0.042 0.0179 0.9868 -0.1610 1 C(13) Bbb -0.0003 -0.036 -0.013 -0.012 0.6478 0.1112 0.7537 Bcc 0.0012 0.161 0.058 0.054 0.7616 -0.1178 -0.6372 Baa -0.0004 -0.057 -0.020 -0.019 0.7233 -0.5075 0.4684 2 C(13) Bbb -0.0003 -0.040 -0.014 -0.013 0.4820 0.8567 0.1839 Bcc 0.0007 0.097 0.035 0.032 -0.4946 0.0927 0.8642 Baa -0.0003 -0.041 -0.015 -0.014 0.7676 -0.5713 0.2905 3 C(13) Bbb -0.0002 -0.026 -0.009 -0.009 0.5034 0.8180 0.2784 Bcc 0.0005 0.067 0.024 0.022 -0.3966 -0.0674 0.9155 Baa -0.0004 -0.058 -0.021 -0.019 0.7378 -0.6695 0.0864 4 C(13) Bbb -0.0003 -0.041 -0.015 -0.014 0.6382 0.7335 0.2339 Bcc 0.0007 0.099 0.035 0.033 -0.2200 -0.1175 0.9684 Baa -0.0009 -0.121 -0.043 -0.040 0.9241 0.3269 0.1978 5 C(13) Bbb -0.0003 -0.042 -0.015 -0.014 -0.3792 0.8481 0.3701 Bcc 0.0012 0.163 0.058 0.055 -0.0468 -0.4170 0.9077 Baa -0.0050 -0.192 -0.068 -0.064 0.7602 -0.5851 0.2825 6 N(14) Bbb -0.0034 -0.131 -0.047 -0.044 0.6355 0.7599 -0.1365 Bcc 0.0084 0.323 0.115 0.108 -0.1348 0.2833 0.9495 Baa -0.0002 -0.103 -0.037 -0.034 0.7395 -0.6122 0.2800 7 H(1) Bbb -0.0002 -0.086 -0.031 -0.029 0.5628 0.7904 0.2419 Bcc 0.0004 0.189 0.067 0.063 -0.3694 -0.0213 0.9290 Baa -0.0006 -0.324 -0.116 -0.108 0.6690 -0.2562 0.6977 8 H(1) Bbb -0.0004 -0.205 -0.073 -0.068 0.3602 0.9329 -0.0028 Bcc 0.0010 0.529 0.189 0.176 -0.6501 0.2532 0.7164 Baa -0.0002 -0.133 -0.048 -0.044 0.7397 -0.3007 0.6020 9 H(1) Bbb -0.0002 -0.109 -0.039 -0.036 0.3318 0.9413 0.0625 Bcc 0.0005 0.243 0.087 0.081 -0.5855 0.1536 0.7960 Baa -0.0003 -0.136 -0.048 -0.045 -0.5668 0.8182 0.0963 10 H(1) Bbb -0.0002 -0.109 -0.039 -0.036 0.8144 0.5388 0.2155 Bcc 0.0005 0.245 0.087 0.082 -0.1245 -0.2006 0.9717 Baa -0.0006 -0.330 -0.118 -0.110 -0.5750 0.7892 0.2155 11 H(1) Bbb -0.0004 -0.193 -0.069 -0.064 0.8181 0.5540 0.1541 Bcc 0.0010 0.523 0.187 0.174 -0.0023 -0.2649 0.9643 Baa -0.0077 0.167 0.060 0.056 0.6344 0.5146 -0.5769 12 Ag(107 Bbb -0.0045 0.097 0.035 0.032 0.7463 -0.6022 0.2835 Bcc 0.0122 -0.264 -0.094 -0.088 0.2015 0.6104 0.7661 Baa -0.0085 0.184 0.066 0.061 0.7428 0.5700 -0.3512 13 Ag(107 Bbb -0.0076 0.164 0.059 0.055 0.6680 -0.6660 0.3320 Bcc 0.0161 -0.348 -0.124 -0.116 0.0446 0.4812 0.8755 Baa -0.0177 0.384 0.137 0.128 -0.0588 0.3620 0.9303 14 Ag(107 Bbb -0.0135 0.292 0.104 0.097 0.7269 -0.6232 0.2885 Bcc 0.0311 -0.676 -0.241 -0.225 0.6842 0.6932 -0.2265 Baa -0.0234 0.507 0.181 0.169 0.7293 -0.6270 0.2739 15 Ag(107 Bbb -0.0229 0.497 0.177 0.166 -0.0386 0.3619 0.9314 Bcc 0.0462 -1.003 -0.358 -0.335 0.6831 0.6899 -0.2397 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 9 04:19:33 2008, MaxMem= 6291456 cpu: 2.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2629 LenP2D= 16543. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Jun 9 04:20:02 2008, MaxMem= 6291456 cpu: 28.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 9 04:20:02 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Mon Jun 9 04:37:55 2008, MaxMem= 6291456 cpu: 1068.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.98535741D+00 2.32768191D-01-4.87643745D+00 Polarizability= 2.12699522D+02 5.94497438D+01 2.07038754D+02 -4.51482994D+01-1.64772735D+01 2.27206422D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000720 0.000002976 0.000008899 2 6 0.000011451 -0.000000831 0.000014975 3 6 0.000001483 0.000005079 0.000004285 4 6 0.000015083 -0.000008542 -0.000005487 5 6 -0.000020729 0.000014872 -0.000012193 6 7 0.000009075 -0.000012261 0.000010510 7 1 0.000015471 -0.000002367 0.000004427 8 1 -0.000002963 0.000003490 0.000008228 9 1 0.000007234 0.000003269 0.000003797 10 1 0.000008204 -0.000002088 -0.000003165 11 1 0.000001417 -0.000006431 -0.000001718 12 47 -0.000010381 -0.000001918 -0.000009359 13 47 -0.000021397 -0.000000484 0.000002515 14 47 -0.000009216 0.000005805 -0.000012865 15 47 -0.000011292 -0.000000570 -0.000012849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021397 RMS 0.000009145 Leave Link 716 at Mon Jun 9 04:37:55 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will not be used. Leave Link 106 at Mon Jun 9 04:37:55 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.7363871554 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 9 04:37:58 2008, MaxMem= 6291456 cpu: 1.6 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 961 NPtTot= 163746 NUsed= 168102 NTot= 168118 NSgBfM= 160 160 160 160. Leave Link 302 at Mon Jun 9 04:38:05 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 862.7872286064 hartrees. Leave Link 303 at Mon Jun 9 04:38:05 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Leave Link 401 at Mon Jun 9 04:38:06 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168101 words used for storage of precomputed grid. IEnd= 270054 IEndB= 270054 NGot= 6291456 MDV= 6063803 LenX= 6063803 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.219693974576 DIIS: error= 8.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.219693974576 IErMin= 1 ErrMin= 8.34D-04 ErrMax= 8.34D-04 EMaxC= 1.00D-01 BMatC= 3.01D-04 BMatP= 3.01D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.120 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=3.72D-04 MaxDP=1.31D-02 OVMax= 3.90D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.72D-04 CP: 1.00D+00 E= -831.219833992044 Delta-E= -0.000140017467 Rises=F Damp=F DIIS: error= 1.20D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.219833992044 IErMin= 1 ErrMin= 8.34D-04 ErrMax= 1.20D-03 EMaxC= 1.00D-01 BMatC= 4.49D-04 BMatP= 3.01D-04 IDIUse=3 WtCom= 2.24D-01 WtEn= 7.76D-01 Coeff-Com: 0.560D+00 0.440D+00 Coeff-En: 0.345D+00 0.655D+00 Coeff: 0.393D+00 0.607D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.30D-04 MaxDP=5.71D-03 DE=-1.40D-04 OVMax= 1.95D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.42D-04 CP: 1.00D+00 5.12D-01 E= -831.220003388155 Delta-E= -0.000169396111 Rises=F Damp=F DIIS: error= 8.59D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.220003388155 IErMin= 1 ErrMin= 8.34D-04 ErrMax= 8.59D-04 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 3.01D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.59D-03 Coeff-Com: 0.213D+00 0.378D+00 0.410D+00 Coeff-En: 0.000D+00 0.230D+00 0.770D+00 Coeff: 0.211D+00 0.376D+00 0.413D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.74D-05 MaxDP=1.58D-03 DE=-1.69D-04 OVMax= 4.56D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.65D-05 CP: 1.00D+00 6.10D-01 6.92D-01 E= -831.220074098406 Delta-E= -0.000070710252 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.220074098406 IErMin= 4 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 3.02D-06 BMatP= 2.24D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.421D-01 0.862D-01 0.148D+00 0.724D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.421D-01 0.861D-01 0.148D+00 0.724D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=3.85D-04 DE=-7.07D-05 OVMax= 1.41D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.20D-05 CP: 1.00D+00 6.15D-01 6.97D-01 8.39D-01 E= -831.220074986270 Delta-E= -0.000000887864 Rises=F Damp=F DIIS: error= 5.09D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.220074986270 IErMin= 5 ErrMin= 5.09D-05 ErrMax= 5.09D-05 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 3.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-02 0.180D-02 0.361D-01 0.438D+00 0.527D+00 Coeff: -0.222D-02 0.180D-02 0.361D-01 0.438D+00 0.527D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.66D-06 MaxDP=1.85D-04 DE=-8.88D-07 OVMax= 3.23D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.85D-06 CP: 1.00D+00 6.11D-01 7.13D-01 9.08D-01 7.82D-01 E= -831.220075403602 Delta-E= -0.000000417331 Rises=F Damp=F DIIS: error= 9.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.220075403602 IErMin= 6 ErrMin= 9.02D-06 ErrMax= 9.02D-06 EMaxC= 1.00D-01 BMatC= 7.77D-08 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-02-0.146D-01-0.834D-02 0.986D-01 0.229D+00 0.701D+00 Coeff: -0.621D-02-0.146D-01-0.834D-02 0.986D-01 0.229D+00 0.701D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=5.91D-05 DE=-4.17D-07 OVMax= 1.42D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.52D-06 CP: 1.00D+00 6.10D-01 7.18D-01 9.29D-01 8.33D-01 CP: 9.63D-01 E= -831.220075431509 Delta-E= -0.000000027907 Rises=F Damp=F DIIS: error= 6.49D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.220075431509 IErMin= 7 ErrMin= 6.49D-06 ErrMax= 6.49D-06 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 7.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-02-0.852D-02-0.852D-02 0.851D-02 0.751D-01 0.410D+00 Coeff-Com: 0.526D+00 Coeff: -0.309D-02-0.852D-02-0.852D-02 0.851D-02 0.751D-01 0.410D+00 Coeff: 0.526D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.23D-07 MaxDP=2.54D-05 DE=-2.79D-08 OVMax= 4.66D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.39D-07 CP: 1.00D+00 6.10D-01 7.20D-01 9.33D-01 8.37D-01 CP: 9.96D-01 9.43D-01 E= -831.220075437236 Delta-E= -0.000000005727 Rises=F Damp=F DIIS: error= 3.30D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.220075437236 IErMin= 8 ErrMin= 3.30D-06 ErrMax= 3.30D-06 EMaxC= 1.00D-01 BMatC= 4.12D-09 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-03-0.129D-02-0.246D-02-0.188D-01-0.147D-01 0.560D-01 Coeff-Com: 0.332D+00 0.650D+00 Coeff: -0.275D-03-0.129D-02-0.246D-02-0.188D-01-0.147D-01 0.560D-01 Coeff: 0.332D+00 0.650D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.03D-07 MaxDP=1.21D-05 DE=-5.73D-09 OVMax= 4.34D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.95D-07 CP: 1.00D+00 6.10D-01 7.20D-01 9.35D-01 8.45D-01 CP: 1.02D+00 1.07D+00 9.52D-01 E= -831.220075438762 Delta-E= -0.000000001526 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.220075438762 IErMin= 9 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 8.08D-10 BMatP= 4.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-03 0.462D-03 0.470D-04-0.111D-01-0.210D-01-0.332D-01 Coeff-Com: 0.121D+00 0.404D+00 0.539D+00 Coeff: 0.224D-03 0.462D-03 0.470D-04-0.111D-01-0.210D-01-0.332D-01 Coeff: 0.121D+00 0.404D+00 0.539D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=7.17D-06 DE=-1.53D-09 OVMax= 1.74D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 6.10D-01 7.20D-01 9.35D-01 8.49D-01 CP: 1.04D+00 1.11D+00 9.85D-01 8.14D-01 E= -831.220075439109 Delta-E= -0.000000000347 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.220075439109 IErMin=10 ErrMin= 2.29D-07 ErrMax= 2.29D-07 EMaxC= 1.00D-01 BMatC= 3.38D-11 BMatP= 8.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.791D-04 0.259D-03 0.420D-03 0.237D-03-0.419D-02-0.152D-01 Coeff-Com: -0.205D-01 0.113D-01 0.147D+00 0.880D+00 Coeff: 0.791D-04 0.259D-03 0.420D-03 0.237D-03-0.419D-02-0.152D-01 Coeff: -0.205D-01 0.113D-01 0.147D+00 0.880D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=8.54D-08 MaxDP=3.83D-06 DE=-3.47D-10 OVMax= 6.71D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.60D-08 CP: 1.00D+00 6.10D-01 7.20D-01 9.35D-01 8.47D-01 CP: 1.05D+00 1.13D+00 1.02D+00 9.00D-01 1.12D+00 E= -831.220075439059 Delta-E= 0.000000000050 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -831.220075439109 IErMin=11 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 4.31D-12 BMatP= 3.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-04 0.636D-04 0.157D-03 0.139D-02 0.837D-03-0.286D-02 Coeff-Com: -0.205D-01-0.343D-01-0.301D-02 0.297D+00 0.761D+00 Coeff: 0.169D-04 0.636D-04 0.157D-03 0.139D-02 0.837D-03-0.286D-02 Coeff: -0.205D-01-0.343D-01-0.301D-02 0.297D+00 0.761D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=9.77D-07 DE= 5.00D-11 OVMax= 3.58D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.56D-08 CP: 1.00D+00 6.10D-01 7.20D-01 9.35D-01 8.48D-01 CP: 1.05D+00 1.14D+00 1.03D+00 9.25D-01 1.23D+00 CP: 1.09D+00 E= -831.220075439575 Delta-E= -0.000000000517 Rises=F Damp=F DIIS: error= 6.35D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -831.220075439575 IErMin=12 ErrMin= 6.35D-08 ErrMax= 6.35D-08 EMaxC= 1.00D-01 BMatC= 9.74D-13 BMatP= 4.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-04-0.306D-04-0.258D-04 0.484D-03 0.108D-02 0.179D-02 Coeff-Com: -0.314D-02-0.120D-01-0.283D-01-0.849D-01 0.250D+00 0.876D+00 Coeff: -0.112D-04-0.306D-04-0.258D-04 0.484D-03 0.108D-02 0.179D-02 Coeff: -0.314D-02-0.120D-01-0.283D-01-0.849D-01 0.250D+00 0.876D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=3.84D-07 DE=-5.17D-10 OVMax= 1.39D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.48D-09 CP: 1.00D+00 6.10D-01 7.20D-01 9.35D-01 8.48D-01 CP: 1.05D+00 1.14D+00 1.03D+00 9.35D-01 1.28D+00 CP: 1.23D+00 1.26D+00 E= -831.220075438803 Delta-E= 0.000000000772 Rises=F Damp=F DIIS: error= 3.98D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -831.220075439575 IErMin=13 ErrMin= 3.98D-08 ErrMax= 3.98D-08 EMaxC= 1.00D-01 BMatC= 2.66D-13 BMatP= 9.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.752D-05-0.228D-04-0.334D-04-0.972D-04 0.113D-03 0.112D-02 Coeff-Com: 0.231D-02 0.151D-02-0.844D-02-0.861D-01-0.606D-01 0.279D+00 Coeff-Com: 0.872D+00 Coeff: -0.752D-05-0.228D-04-0.334D-04-0.972D-04 0.113D-03 0.112D-02 Coeff: 0.231D-02 0.151D-02-0.844D-02-0.861D-01-0.606D-01 0.279D+00 Coeff: 0.872D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.31D-09 MaxDP=2.03D-07 DE= 7.72D-10 OVMax= 4.29D-07 SCF Done: E(UB+HF-LYP) = -831.220075439 A.U. after 13 cycles Convg = 0.7314D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627953714999D+02 PE=-3.537915157976D+03 EE= 1.381112482431D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Mon Jun 9 04:47:14 2008, MaxMem= 6291456 cpu: 546.1 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 59 NBE= 58 NFC= 0 NFV= 0 NROrb= 152 NOA= 59 NOB= 58 NVA= 93 NVB= 94 **** Warning!!: The smallest beta delta epsilon is 0.85251701D-01 Leave Link 801 at Mon Jun 9 04:47:15 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 15. Will process 16 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 9 04:47:26 2008, MaxMem= 6291456 cpu: 11.4 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 15. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 9 04:47:27 2008, MaxMem= 6291456 cpu: 0.4 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 15. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291364. G2DrvN: will do 6 centers at a time, making 3 passes doing MaxLOS=2. G2DrvN: IPasSy=1 do centers 0 through 5. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. G2DrvN: IPasSy=1 do centers 6 through 11. G2DrvN: IPasSy=1 do centers 12 through 15. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 9 05:11:20 2008, MaxMem= 6291456 cpu: 1428.5 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291364 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 2 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 4.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 48 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.215639D+03 2 0.613332D+02 0.208671D+03 3 -0.468359D+02 -0.178982D+02 0.228037D+03 Isotropic polarizability for W= 0.000000 217.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 9 05:22:07 2008, MaxMem= 6291456 cpu: 644.1 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.51014 -10.37938 -10.37761 -10.35159 -10.34473 Alpha occ. eigenvalues -- -10.34263 -3.75831 -3.75178 -3.75000 -3.74826 Alpha occ. eigenvalues -- -2.40008 -2.39641 -2.39633 -2.39405 -2.39168 Alpha occ. eigenvalues -- -2.39022 -2.38845 -2.38831 -2.38702 -2.38666 Alpha occ. eigenvalues -- -2.38599 -2.38574 -1.10110 -0.94585 -0.91071 Alpha occ. eigenvalues -- -0.77773 -0.77097 -0.67411 -0.62712 -0.60883 Alpha occ. eigenvalues -- -0.57688 -0.56220 -0.54837 -0.52385 -0.50952 Alpha occ. eigenvalues -- -0.50748 -0.50200 -0.50187 -0.49457 -0.48990 Alpha occ. eigenvalues -- -0.48730 -0.48652 -0.48640 -0.48486 -0.48311 Alpha occ. eigenvalues -- -0.48049 -0.47730 -0.46743 -0.46682 -0.46511 Alpha occ. eigenvalues -- -0.46253 -0.46057 -0.45836 -0.45000 -0.42665 Alpha occ. eigenvalues -- -0.41354 -0.40672 -0.38171 -0.33938 Alpha virt. eigenvalues -- -0.22133 -0.20253 -0.17917 -0.17062 -0.15607 Alpha virt. eigenvalues -- -0.14887 -0.13733 -0.13389 -0.10468 -0.09082 Alpha virt. eigenvalues -- -0.08689 -0.06960 -0.06525 -0.06162 -0.05799 Alpha virt. eigenvalues -- -0.03681 -0.03020 -0.02400 -0.01701 -0.01410 Alpha virt. eigenvalues -- -0.00642 -0.00402 0.00346 0.00720 0.01920 Alpha virt. eigenvalues -- 0.02803 0.03653 0.03835 0.04854 0.06614 Alpha virt. eigenvalues -- 0.07177 0.09259 0.11698 0.12359 0.13606 Alpha virt. eigenvalues -- 0.15055 0.17562 0.18329 0.20145 0.20788 Alpha virt. eigenvalues -- 0.22317 0.24411 0.25354 0.26690 0.27493 Alpha virt. eigenvalues -- 0.28688 0.29828 0.30107 0.33265 0.33597 Alpha virt. eigenvalues -- 0.35514 0.36758 0.38094 0.39013 0.42024 Alpha virt. eigenvalues -- 0.42470 0.42986 0.44617 0.45570 0.46551 Alpha virt. eigenvalues -- 0.49048 0.49200 0.51141 0.52536 0.52615 Alpha virt. eigenvalues -- 0.53694 0.57006 0.57345 0.57548 0.58946 Alpha virt. eigenvalues -- 0.61065 0.62783 0.67513 0.67962 0.70709 Alpha virt. eigenvalues -- 0.71932 0.81022 0.85272 0.89687 0.93778 Alpha virt. eigenvalues -- 0.96166 0.97239 0.99043 1.03158 1.07369 Alpha virt. eigenvalues -- 1.09224 1.16348 1.27160 1.35208 1.52176 Alpha virt. eigenvalues -- 1.55195 1.59711 2.40155 Beta occ. eigenvalues -- -14.51002 -10.37938 -10.37761 -10.35159 -10.34473 Beta occ. eigenvalues -- -10.34263 -3.75704 -3.75145 -3.74993 -3.74810 Beta occ. eigenvalues -- -2.39876 -2.39592 -2.39584 -2.39368 -2.39135 Beta occ. eigenvalues -- -2.39005 -2.38836 -2.38834 -2.38676 -2.38660 Beta occ. eigenvalues -- -2.38612 -2.38573 -1.10097 -0.94581 -0.91069 Beta occ. eigenvalues -- -0.77770 -0.77093 -0.67403 -0.62707 -0.60881 Beta occ. eigenvalues -- -0.57687 -0.56186 -0.54827 -0.52122 -0.50801 Beta occ. eigenvalues -- -0.50745 -0.50039 -0.49977 -0.49224 -0.48769 Beta occ. eigenvalues -- -0.48571 -0.48372 -0.48321 -0.48172 -0.48143 Beta occ. eigenvalues -- -0.47975 -0.47651 -0.46676 -0.46647 -0.46473 Beta occ. eigenvalues -- -0.46213 -0.45997 -0.45665 -0.44934 -0.42646 Beta occ. eigenvalues -- -0.41280 -0.40672 -0.37193 Beta virt. eigenvalues -- -0.28667 -0.21505 -0.19657 -0.17880 -0.16657 Beta virt. eigenvalues -- -0.15607 -0.13984 -0.12910 -0.12511 -0.10190 Beta virt. eigenvalues -- -0.09026 -0.08610 -0.06827 -0.06426 -0.05910 Beta virt. eigenvalues -- -0.05669 -0.03468 -0.02871 -0.02222 -0.01581 Beta virt. eigenvalues -- -0.00979 -0.00486 0.00029 0.00579 0.00882 Beta virt. eigenvalues -- 0.01960 0.03015 0.03730 0.04236 0.04874 Beta virt. eigenvalues -- 0.06651 0.07374 0.09256 0.11706 0.12530 Beta virt. eigenvalues -- 0.13624 0.15141 0.17574 0.18589 0.20184 Beta virt. eigenvalues -- 0.20793 0.22316 0.24417 0.25396 0.26704 Beta virt. eigenvalues -- 0.27498 0.28693 0.29844 0.30196 0.33286 Beta virt. eigenvalues -- 0.33618 0.36230 0.36900 0.38372 0.39455 Beta virt. eigenvalues -- 0.43010 0.43193 0.43794 0.44808 0.45819 Beta virt. eigenvalues -- 0.46868 0.49431 0.49720 0.51256 0.52706 Beta virt. eigenvalues -- 0.52899 0.53965 0.57024 0.57504 0.57713 Beta virt. eigenvalues -- 0.59154 0.61249 0.63098 0.67800 0.68040 Beta virt. eigenvalues -- 0.71065 0.72300 0.81168 0.85383 0.89918 Beta virt. eigenvalues -- 0.93779 0.96191 0.97239 0.99043 1.03166 Beta virt. eigenvalues -- 1.07369 1.09251 1.16602 1.27161 1.35263 Beta virt. eigenvalues -- 1.52394 1.55237 1.59946 2.40270 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214374 0.473520 -0.071134 -0.024109 -0.171115 0.415924 2 C 0.473520 5.020273 0.518500 -0.050582 -0.023723 -0.045940 3 C -0.071134 0.518500 4.979460 0.517912 -0.072442 -0.031302 4 C -0.024109 -0.050582 0.517912 5.030608 0.474039 -0.046863 5 C -0.171115 -0.023723 -0.072442 0.474039 5.219378 0.418372 6 N 0.415924 -0.045940 -0.031302 -0.046863 0.418372 6.471724 7 H 0.004309 -0.024618 0.331967 -0.025952 0.004246 -0.000170 8 H 0.334441 -0.031909 0.005446 -0.000678 0.003817 -0.027268 9 H -0.021626 0.324555 -0.016057 0.004095 0.000693 0.003234 10 H 0.000660 0.004150 -0.015211 0.322359 -0.022314 0.003345 11 H 0.003948 -0.000745 0.005404 -0.033190 0.332721 -0.026941 12 Ag -0.005678 0.000963 -0.003228 0.000933 -0.005742 0.120481 13 Ag -0.000051 -0.000057 -0.000041 -0.000067 -0.000168 -0.003769 14 Ag 0.000292 -0.000013 0.000055 -0.000006 0.000209 -0.001126 15 Ag 0.000079 -0.000007 0.000000 -0.000010 0.000072 -0.000026 7 8 9 10 11 12 1 C 0.004309 0.334441 -0.021626 0.000660 0.003948 -0.005678 2 C -0.024618 -0.031909 0.324555 0.004150 -0.000745 0.000963 3 C 0.331967 0.005446 -0.016057 -0.015211 0.005404 -0.003228 4 C -0.025952 -0.000678 0.004095 0.322359 -0.033190 0.000933 5 C 0.004246 0.003817 0.000693 -0.022314 0.332721 -0.005742 6 N -0.000170 -0.027268 0.003234 0.003345 -0.026941 0.120481 7 H 0.445304 -0.000058 -0.001924 -0.001887 -0.000060 0.000236 8 H -0.000058 0.458876 0.000458 0.000002 -0.000115 0.000754 9 H -0.001924 0.000458 0.441447 -0.000081 0.000002 0.000713 10 H -0.001887 0.000002 -0.000081 0.453995 0.000650 0.000786 11 H -0.000060 -0.000115 0.000002 0.000650 0.470124 0.001225 12 Ag 0.000236 0.000754 0.000713 0.000786 0.001225 18.412034 13 Ag -0.000002 -0.000066 0.000023 0.000026 -0.000021 0.151520 14 Ag -0.000023 0.000538 0.000036 0.000035 0.000594 0.084395 15 Ag 0.000000 0.000040 0.000000 0.000001 0.000054 -0.005520 13 14 15 1 C -0.000051 0.000292 0.000079 2 C -0.000057 -0.000013 -0.000007 3 C -0.000041 0.000055 0.000000 4 C -0.000067 -0.000006 -0.000010 5 C -0.000168 0.000209 0.000072 6 N -0.003769 -0.001126 -0.000026 7 H -0.000002 -0.000023 0.000000 8 H -0.000066 0.000538 0.000040 9 H 0.000023 0.000036 0.000000 10 H 0.000026 0.000035 0.000001 11 H -0.000021 0.000594 0.000054 12 Ag 0.151520 0.084395 -0.005520 13 Ag 18.555930 0.122549 -0.020127 14 Ag 0.122549 18.479744 0.069940 15 Ag -0.020127 0.069940 18.883623 Mulliken atomic charges: 1 1 C -0.153833 2 C -0.164368 3 C -0.149330 4 C -0.168488 5 C -0.158043 6 N -0.249673 7 H 0.268632 8 H 0.255721 9 H 0.264430 10 H 0.253485 11 H 0.246352 12 Ag 0.246128 13 Ag 0.194322 14 Ag 0.242783 15 Ag 0.071882 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.101888 2 C 0.100063 3 C 0.119302 4 C 0.084997 5 C 0.088309 6 N -0.249673 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.246128 13 Ag 0.194322 14 Ag 0.242783 15 Ag 0.071882 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000045 0.000071 0.000043 -0.000034 0.000253 -0.000615 2 C 0.000071 0.000169 -0.000096 0.000025 -0.000039 0.000008 3 C 0.000043 -0.000096 0.000144 -0.000094 0.000045 -0.000025 4 C -0.000034 0.000025 -0.000094 0.000170 0.000072 0.000004 5 C 0.000253 -0.000039 0.000045 0.000072 0.000037 -0.000642 6 N -0.000615 0.000008 -0.000025 0.000004 -0.000642 0.009743 7 H -0.000009 0.000020 -0.000045 0.000019 -0.000009 0.000006 8 H -0.000013 0.000000 0.000000 0.000000 0.000003 -0.000018 9 H -0.000041 0.000021 -0.000017 0.000004 -0.000006 0.000013 10 H -0.000006 0.000004 -0.000016 0.000020 -0.000041 0.000013 11 H 0.000001 0.000001 0.000000 -0.000001 -0.000010 -0.000024 12 Ag 0.000170 -0.000075 0.000030 -0.000072 0.000222 -0.005634 13 Ag 0.000137 -0.000012 0.000003 -0.000013 0.000135 -0.001705 14 Ag -0.000027 0.000044 -0.000004 0.000043 -0.000029 0.001671 15 Ag -0.000023 0.000008 -0.000001 0.000009 -0.000032 0.000369 7 8 9 10 11 12 1 C -0.000009 -0.000013 -0.000041 -0.000006 0.000001 0.000170 2 C 0.000020 0.000000 0.000021 0.000004 0.000001 -0.000075 3 C -0.000045 0.000000 -0.000017 -0.000016 0.000000 0.000030 4 C 0.000019 0.000000 0.000004 0.000020 -0.000001 -0.000072 5 C -0.000009 0.000003 -0.000006 -0.000041 -0.000010 0.000222 6 N 0.000006 -0.000018 0.000013 0.000013 -0.000024 -0.005634 7 H 0.000014 0.000000 0.000003 0.000003 0.000000 0.000000 8 H 0.000000 0.000031 0.000001 0.000000 0.000000 0.000080 9 H 0.000003 0.000001 0.000064 0.000000 0.000000 0.000008 10 H 0.000003 0.000000 0.000000 0.000065 0.000001 0.000008 11 H 0.000000 0.000000 0.000000 0.000001 0.000036 0.000089 12 Ag 0.000000 0.000080 0.000008 0.000008 0.000089 0.054956 13 Ag 0.000000 0.000028 0.000002 0.000002 0.000031 0.050542 14 Ag -0.000003 -0.000034 -0.000009 -0.000009 -0.000040 -0.020276 15 Ag 0.000000 -0.000004 -0.000001 -0.000001 -0.000005 -0.013383 13 14 15 1 C 0.000137 -0.000027 -0.000023 2 C -0.000012 0.000044 0.000008 3 C 0.000003 -0.000004 -0.000001 4 C -0.000013 0.000043 0.000009 5 C 0.000135 -0.000029 -0.000032 6 N -0.001705 0.001671 0.000369 7 H 0.000000 -0.000003 0.000000 8 H 0.000028 -0.000034 -0.000004 9 H 0.000002 -0.000009 -0.000001 10 H 0.000002 -0.000009 -0.000001 11 H 0.000031 -0.000040 -0.000005 12 Ag 0.050542 -0.020276 -0.013383 13 Ag 0.184060 -0.029090 -0.028698 14 Ag -0.029090 -0.007820 0.012250 15 Ag -0.028698 0.012250 0.827174 Mulliken atomic spin densities: 1 1 C -0.000048 2 C 0.000148 3 C -0.000033 4 C 0.000153 5 C -0.000041 6 N 0.003164 7 H -0.000001 8 H 0.000074 9 H 0.000043 10 H 0.000044 11 H 0.000079 12 Ag 0.066667 13 Ag 0.175421 14 Ag -0.043333 15 Ag 0.797664 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.111657 2 C -0.116351 3 C 0.122261 4 C -0.120060 5 C 0.106651 6 N -0.418815 7 H 0.080468 8 H 0.080094 9 H 0.079492 10 H 0.068435 11 H 0.071482 12 Ag 0.429525 13 Ag 0.212371 14 Ag 0.032157 15 Ag 0.260630 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.191751 2 C -0.036859 3 C 0.202729 4 C -0.051625 5 C 0.178133 6 N -0.418815 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.429525 13 Ag 0.212371 14 Ag 0.032157 15 Ag 0.260630 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 10587.4129 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.6430 Y= 0.3017 Z= -12.1739 Tot= 16.8480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3285 YY= -92.2263 ZZ= -18.4853 XY= 9.2328 XZ= -50.7058 YZ= -2.2131 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3151 YY= -36.2129 ZZ= 37.5281 XY= 9.2328 XZ= -50.7058 YZ= -2.2131 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -585.7327 YYY= 13.2093 ZZZ= 499.4904 XYY= -222.0158 XXY= 96.3766 XXZ= 55.7118 XZZ= 28.7057 YZZ= 17.3207 YYZ= 217.3286 XYZ= -90.2090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4726.1622 YYYY= -1070.0632 ZZZZ= -7540.1098 XXXY= 232.9677 XXXZ= 1984.7989 YYYX= -275.7778 YYYZ= 90.2599 ZZZX= 1705.4710 ZZZY= 14.7074 XXYY= -915.7411 XXZZ= -1227.5302 YYZZ= -1379.1638 XXYZ= -574.3135 YYXZ= 787.4714 ZZXY= 341.6313 N-N= 8.627872286064D+02 E-N=-3.537915163361D+03 KE= 4.627953714999D+02 Exact polarizability: 215.639 61.333 208.671 -46.836 -17.898 228.037 Approx polarizability: 333.734 89.018 333.823 -43.241 -19.888 308.728 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00013 -0.14544 -0.05190 -0.04851 2 C(13) 0.00006 0.06397 0.02283 0.02134 3 C(13) 0.00001 0.00713 0.00254 0.00238 4 C(13) 0.00006 0.07289 0.02601 0.02431 5 C(13) -0.00012 -0.13670 -0.04878 -0.04560 6 N(14) 0.00621 2.00644 0.71595 0.66928 7 H(1) 0.00000 0.00360 0.00128 0.00120 8 H(1) 0.00001 0.04870 0.01738 0.01624 9 H(1) 0.00002 0.08179 0.02919 0.02728 10 H(1) 0.00002 0.08248 0.02943 0.02751 11 H(1) 0.00001 0.05293 0.01889 0.01766 12 Ag(107 0.00000 -0.00078 -0.00028 -0.00026 13 Ag(107 0.00002 -0.00335 -0.00119 -0.00112 14 Ag(107 0.00000 -0.00090 -0.00032 -0.00030 15 Ag(107 0.00012 -0.02128 -0.00759 -0.00710 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000578 -0.000911 0.000333 2 Atom -0.000116 -0.000324 0.000441 3 Atom -0.000151 -0.000261 0.000412 4 Atom -0.000334 -0.000350 0.000684 5 Atom -0.000812 -0.000181 0.000993 6 Atom -0.004560 -0.003310 0.007870 7 Atom -0.000106 -0.000172 0.000278 8 Atom 0.000104 -0.000311 0.000208 9 Atom -0.000001 -0.000191 0.000192 10 Atom -0.000210 -0.000214 0.000423 11 Atom -0.000451 -0.000438 0.000889 12 Atom -0.005431 0.000704 0.004726 13 Atom -0.008560 -0.001780 0.010340 14 Atom 0.007744 0.006772 -0.014516 15 Atom 0.008517 0.009195 -0.017712 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000242 -0.000760 0.000224 2 Atom 0.000016 -0.000502 0.000118 3 Atom 0.000019 -0.000273 -0.000016 4 Atom 0.000112 -0.000243 -0.000119 5 Atom -0.000215 -0.000138 -0.000637 6 Atom 0.000250 -0.002034 0.003855 7 Atom 0.000016 -0.000182 -0.000005 8 Atom -0.000203 -0.000746 0.000299 9 Atom -0.000054 -0.000328 0.000091 10 Atom 0.000039 -0.000074 -0.000134 11 Atom 0.000111 0.000037 -0.000384 12 Atom 0.000750 0.003571 0.008986 13 Atom 0.000788 0.001628 0.011016 14 Atom 0.020824 -0.006576 -0.008069 15 Atom 0.030594 -0.010560 -0.010485 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.129 -0.046 -0.043 0.0996 0.9886 -0.1129 1 C(13) Bbb -0.0003 -0.042 -0.015 -0.014 0.6516 0.0210 0.7583 Bcc 0.0013 0.171 0.061 0.057 0.7520 -0.1491 -0.6421 Baa -0.0005 -0.061 -0.022 -0.020 0.7203 -0.5097 0.4704 2 C(13) Bbb -0.0003 -0.039 -0.014 -0.013 0.4801 0.8559 0.1921 Bcc 0.0007 0.100 0.036 0.033 -0.5006 0.0875 0.8613 Baa -0.0003 -0.037 -0.013 -0.012 -0.6674 0.7016 -0.2495 3 C(13) Bbb -0.0003 -0.034 -0.012 -0.011 0.6429 0.7120 0.2824 Bcc 0.0005 0.070 0.025 0.023 -0.3757 -0.0281 0.9263 Baa -0.0005 -0.062 -0.022 -0.021 0.7490 -0.6563 0.0905 4 C(13) Bbb -0.0003 -0.040 -0.014 -0.013 0.6222 0.7438 0.2444 Bcc 0.0008 0.102 0.036 0.034 -0.2276 -0.1268 0.9655 Baa -0.0009 -0.127 -0.045 -0.042 0.8869 0.4163 0.2001 5 C(13) Bbb -0.0003 -0.044 -0.016 -0.015 -0.4615 0.8171 0.3455 Bcc 0.0013 0.171 0.061 0.057 -0.0196 -0.3988 0.9168 Baa -0.0055 -0.213 -0.076 -0.071 0.7608 -0.5837 0.2838 6 N(14) Bbb -0.0038 -0.147 -0.052 -0.049 0.6351 0.7596 -0.1401 Bcc 0.0093 0.360 0.128 0.120 -0.1338 0.2868 0.9486 Baa -0.0002 -0.100 -0.036 -0.033 0.7307 -0.6234 0.2784 7 H(1) Bbb -0.0002 -0.086 -0.031 -0.029 0.5732 0.7816 0.2460 Bcc 0.0004 0.187 0.067 0.062 -0.3709 -0.0202 0.9284 Baa -0.0006 -0.323 -0.115 -0.108 0.6653 -0.2529 0.7025 8 H(1) Bbb -0.0004 -0.210 -0.075 -0.070 0.3647 0.9311 -0.0102 Bcc 0.0010 0.534 0.190 0.178 -0.6515 0.2629 0.7116 Baa -0.0002 -0.133 -0.047 -0.044 0.7488 -0.2591 0.6101 9 H(1) Bbb -0.0002 -0.110 -0.039 -0.037 0.3033 0.9523 0.0321 Bcc 0.0005 0.242 0.087 0.081 -0.5893 0.1610 0.7917 Baa -0.0003 -0.136 -0.049 -0.045 -0.5378 0.8364 0.1059 10 H(1) Bbb -0.0002 -0.109 -0.039 -0.036 0.8345 0.5104 0.2075 Bcc 0.0005 0.245 0.088 0.082 -0.1195 -0.1999 0.9725 Baa -0.0006 -0.331 -0.118 -0.111 -0.5660 0.7955 0.2161 11 H(1) Bbb -0.0004 -0.198 -0.071 -0.066 0.8244 0.5479 0.1422 Bcc 0.0010 0.530 0.189 0.177 0.0053 -0.2587 0.9660 Baa -0.0079 0.171 0.061 0.057 0.6451 0.5244 -0.5558 12 Ag(107 Bbb -0.0046 0.100 0.036 0.033 0.7426 -0.6015 0.2945 Bcc 0.0125 -0.272 -0.097 -0.091 0.1798 0.6027 0.7774 Baa -0.0087 0.190 0.068 0.063 0.9453 0.2409 -0.2198 13 Ag(107 Bbb -0.0082 0.179 0.064 0.060 -0.3184 0.8274 -0.4626 Bcc 0.0170 -0.368 -0.131 -0.123 0.0704 0.5073 0.8589 Baa -0.0173 0.374 0.134 0.125 -0.0561 0.3613 0.9308 14 Ag(107 Bbb -0.0132 0.287 0.102 0.096 0.7188 -0.6323 0.2888 Bcc 0.0305 -0.661 -0.236 -0.221 0.6929 0.6853 -0.2242 Baa -0.0218 0.473 0.169 0.158 0.7284 -0.6228 0.2855 15 Ag(107 Bbb -0.0213 0.462 0.165 0.154 -0.0490 0.3682 0.9284 Bcc 0.0431 -0.935 -0.334 -0.312 0.6834 0.6903 -0.2377 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 9 05:22:09 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 4.58071331D+00 1.18702354D-01-4.78958466D+00 Polarizability= 2.15639105D+02 6.13332004D+01 2.08671058D+02 -4.68358642D+01-1.78982334D+01 2.28036588D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000251174 0.000225855 -0.000341673 2 6 -0.000033471 0.000158986 0.000263614 3 6 -0.000143697 0.000184799 0.000076888 4 6 0.000242895 -0.000017998 -0.000520110 5 6 -0.000078802 0.000097871 0.000419722 6 7 0.000427460 -0.000181369 -0.000409690 7 1 -0.000208891 -0.000048121 -0.000058920 8 1 -0.000176598 -0.000053674 0.000164603 9 1 -0.000082372 -0.000159255 -0.000037688 10 1 -0.000133440 -0.000125444 0.000070010 11 1 -0.000049898 -0.000142800 -0.000067832 12 47 -0.000248728 0.000364710 0.000812883 13 47 -0.000411684 -0.000113543 -0.000434904 14 47 -0.000226998 -0.000176397 0.000066866 15 47 -0.000514327 -0.000013621 -0.000003770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812883 RMS 0.000261695 Leave Link 716 at Mon Jun 9 05:22:17 2008, MaxMem= 6291456 cpu: 1.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Leave Link 106 at Mon Jun 9 05:22:28 2008, MaxMem= 6291456 cpu: 1.6 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.7363871554 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 9 05:22:31 2008, MaxMem= 6291456 cpu: 1.6 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 961 NPtTot= 163746 NUsed= 168102 NTot= 168118 NSgBfM= 160 160 160 160. Leave Link 302 at Mon Jun 9 05:22:38 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 860.6855457043 hartrees. Leave Link 303 at Mon Jun 9 05:22:43 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Leave Link 401 at Mon Jun 9 05:22:45 2008, MaxMem= 6291456 cpu: 1.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168101 words used for storage of precomputed grid. IEnd= 270054 IEndB= 270054 NGot= 6291456 MDV= 6063803 LenX= 6063803 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.238535894945 DIIS: error= 8.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.238535894945 IErMin= 1 ErrMin= 8.34D-04 ErrMax= 8.34D-04 EMaxC= 1.00D-01 BMatC= 3.01D-04 BMatP= 3.01D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.112 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.70D-04 MaxDP=1.33D-02 OVMax= 3.66D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.70D-04 CP: 1.00D+00 E= -831.238686161714 Delta-E= -0.000150266769 Rises=F Damp=F DIIS: error= 1.20D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.238686161714 IErMin= 1 ErrMin= 8.34D-04 ErrMax= 1.20D-03 EMaxC= 1.00D-01 BMatC= 4.32D-04 BMatP= 3.01D-04 IDIUse=3 WtCom= 2.24D-01 WtEn= 7.76D-01 Coeff-Com: 0.554D+00 0.446D+00 Coeff-En: 0.326D+00 0.674D+00 Coeff: 0.377D+00 0.623D+00 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.26D-04 MaxDP=5.32D-03 DE=-1.50D-04 OVMax= 1.72D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.42D-04 CP: 1.00D+00 5.23D-01 E= -831.238838149312 Delta-E= -0.000151987598 Rises=F Damp=F DIIS: error= 9.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.238838149312 IErMin= 1 ErrMin= 8.34D-04 ErrMax= 9.13D-04 EMaxC= 1.00D-01 BMatC= 2.38D-04 BMatP= 3.01D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.13D-03 Coeff-Com: 0.212D+00 0.388D+00 0.401D+00 Coeff-En: 0.000D+00 0.253D+00 0.747D+00 Coeff: 0.210D+00 0.387D+00 0.404D+00 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=6.89D-05 MaxDP=1.66D-03 DE=-1.52D-04 OVMax= 4.08D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.67D-05 CP: 1.00D+00 6.23D-01 6.81D-01 E= -831.238912816520 Delta-E= -0.000074667208 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.238912816520 IErMin= 4 ErrMin= 1.11D-04 ErrMax= 1.11D-04 EMaxC= 1.00D-01 BMatC= 3.23D-06 BMatP= 2.38D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: 0.433D-01 0.936D-01 0.151D+00 0.712D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.433D-01 0.935D-01 0.151D+00 0.712D+00 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=3.88D-04 DE=-7.47D-05 OVMax= 1.29D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 1.00D+00 6.28D-01 6.90D-01 8.26D-01 E= -831.238913765047 Delta-E= -0.000000948527 Rises=F Damp=F DIIS: error= 5.18D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.238913765047 IErMin= 5 ErrMin= 5.18D-05 ErrMax= 5.18D-05 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 3.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02 0.441D-02 0.376D-01 0.430D+00 0.530D+00 Coeff: -0.141D-02 0.441D-02 0.376D-01 0.430D+00 0.530D+00 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=6.29D-06 MaxDP=1.73D-04 DE=-9.49D-07 OVMax= 2.84D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.71D-06 CP: 1.00D+00 6.24D-01 7.03D-01 8.92D-01 7.84D-01 E= -831.238914152813 Delta-E= -0.000000387766 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.238914152813 IErMin= 6 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 9.55D-08 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-02-0.137D-01-0.613D-02 0.112D+00 0.253D+00 0.661D+00 Coeff: -0.591D-02-0.137D-01-0.613D-02 0.112D+00 0.253D+00 0.661D+00 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=5.01D-05 DE=-3.88D-07 OVMax= 1.37D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.54D-06 CP: 1.00D+00 6.24D-01 7.07D-01 9.12D-01 8.36D-01 CP: 9.31D-01 E= -831.238914180380 Delta-E= -0.000000027567 Rises=F Damp=F DIIS: error= 8.89D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.238914180380 IErMin= 7 ErrMin= 8.89D-06 ErrMax= 8.89D-06 EMaxC= 1.00D-01 BMatC= 3.34D-08 BMatP= 9.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-02-0.929D-02-0.881D-02 0.147D-01 0.926D-01 0.432D+00 Coeff-Com: 0.482D+00 Coeff: -0.325D-02-0.929D-02-0.881D-02 0.147D-01 0.926D-01 0.432D+00 Coeff: 0.482D+00 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=8.78D-07 MaxDP=2.90D-05 DE=-2.76D-08 OVMax= 4.71D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.70D-07 CP: 1.00D+00 6.24D-01 7.09D-01 9.17D-01 8.43D-01 CP: 9.62D-01 8.39D-01 E= -831.238914190078 Delta-E= -0.000000009699 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.238914190078 IErMin= 8 ErrMin= 2.52D-06 ErrMax= 2.52D-06 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 3.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-03-0.161D-02-0.274D-02-0.180D-01-0.108D-01 0.657D-01 Coeff-Com: 0.254D+00 0.714D+00 Coeff: -0.354D-03-0.161D-02-0.274D-02-0.180D-01-0.108D-01 0.657D-01 Coeff: 0.254D+00 0.714D+00 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=4.02D-07 MaxDP=1.16D-05 DE=-9.70D-09 OVMax= 3.51D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.80D-07 CP: 1.00D+00 6.23D-01 7.10D-01 9.18D-01 8.49D-01 CP: 9.93D-01 9.74D-01 1.02D+00 E= -831.238914191165 Delta-E= -0.000000001087 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.238914191165 IErMin= 9 ErrMin= 1.41D-06 ErrMax= 1.41D-06 EMaxC= 1.00D-01 BMatC= 6.34D-10 BMatP= 3.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-03 0.419D-03 0.400D-04-0.102D-01-0.195D-01-0.323D-01 Coeff-Com: 0.701D-01 0.412D+00 0.579D+00 Coeff: 0.188D-03 0.419D-03 0.400D-04-0.102D-01-0.195D-01-0.323D-01 Coeff: 0.701D-01 0.412D+00 0.579D+00 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=7.31D-06 DE=-1.09D-09 OVMax= 1.79D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 1.00D+00 6.23D-01 7.10D-01 9.18D-01 8.54D-01 CP: 1.01D+00 1.00D+00 1.05D+00 7.98D-01 E= -831.238914191525 Delta-E= -0.000000000361 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.238914191525 IErMin=10 ErrMin= 1.84D-07 ErrMax= 1.84D-07 EMaxC= 1.00D-01 BMatC= 2.46D-11 BMatP= 6.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.638D-04 0.220D-03 0.319D-03 0.967D-04-0.337D-02-0.118D-01 Coeff-Com: -0.151D-01-0.136D-02 0.143D+00 0.888D+00 Coeff: 0.638D-04 0.220D-03 0.319D-03 0.967D-04-0.337D-02-0.118D-01 Coeff: -0.151D-01-0.136D-02 0.143D+00 0.888D+00 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=6.53D-08 MaxDP=2.72D-06 DE=-3.61D-10 OVMax= 4.93D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.80D-08 CP: 1.00D+00 6.23D-01 7.10D-01 9.18D-01 8.53D-01 CP: 1.01D+00 1.02D+00 1.08D+00 8.86D-01 1.07D+00 E= -831.238914191838 Delta-E= -0.000000000313 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -831.238914191838 IErMin=11 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 5.00D-12 BMatP= 2.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-04 0.733D-04 0.154D-03 0.119D-02 0.565D-03-0.275D-02 Coeff-Com: -0.151D-01-0.412D-01 0.599D-02 0.389D+00 0.662D+00 Coeff: 0.170D-04 0.733D-04 0.154D-03 0.119D-02 0.565D-03-0.275D-02 Coeff: -0.151D-01-0.412D-01 0.599D-02 0.389D+00 0.662D+00 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=7.41D-07 DE=-3.13D-10 OVMax= 2.38D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 1.00D+00 6.23D-01 7.10D-01 9.18D-01 8.54D-01 CP: 1.01D+00 1.02D+00 1.09D+00 9.02D-01 1.16D+00 CP: 1.07D+00 E= -831.238914191216 Delta-E= 0.000000000623 Rises=F Damp=F DIIS: error= 6.02D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -831.238914191838 IErMin=12 ErrMin= 6.02D-08 ErrMax= 6.02D-08 EMaxC= 1.00D-01 BMatC= 8.07D-13 BMatP= 5.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-04-0.295D-04-0.274D-04 0.392D-03 0.104D-02 0.189D-02 Coeff-Com: -0.123D-02-0.108D-01-0.305D-01-0.104D+00 0.178D+00 0.966D+00 Coeff: -0.101D-04-0.295D-04-0.274D-04 0.392D-03 0.104D-02 0.189D-02 Coeff: -0.123D-02-0.108D-01-0.305D-01-0.104D+00 0.178D+00 0.966D+00 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=4.25D-07 DE= 6.23D-10 OVMax= 1.46D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.65D-09 CP: 1.00D+00 6.23D-01 7.10D-01 9.18D-01 8.54D-01 CP: 1.01D+00 1.02D+00 1.09D+00 9.11D-01 1.22D+00 CP: 1.24D+00 1.35D+00 E= -831.238914192096 Delta-E= -0.000000000880 Rises=F Damp=F DIIS: error= 3.97D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -831.238914192096 IErMin=13 ErrMin= 3.97D-08 ErrMax= 3.97D-08 EMaxC= 1.00D-01 BMatC= 2.24D-13 BMatP= 8.07D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.710D-05-0.238D-04-0.327D-04-0.933D-04 0.116D-03 0.108D-02 Coeff-Com: 0.205D-02 0.272D-02-0.859D-02-0.971D-01-0.657D-01 0.242D+00 Coeff-Com: 0.923D+00 Coeff: -0.710D-05-0.238D-04-0.327D-04-0.933D-04 0.116D-03 0.108D-02 Coeff: 0.205D-02 0.272D-02-0.859D-02-0.971D-01-0.657D-01 0.242D+00 Coeff: 0.923D+00 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=6.84D-09 MaxDP=1.85D-07 DE=-8.80D-10 OVMax= 4.35D-07 SCF Done: E(UB+HF-LYP) = -831.238914192 A.U. after 13 cycles Convg = 0.6842D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.628005435289D+02 PE=-3.535952116617D+03 EE= 1.381227113192D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Mon Jun 9 05:31:55 2008, MaxMem= 6291456 cpu: 547.6 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 59 NBE= 58 NFC= 0 NFV= 0 NROrb= 152 NOA= 59 NOB= 58 NVA= 93 NVB= 94 **** Warning!!: The smallest beta delta epsilon is 0.90644625D-01 Leave Link 801 at Mon Jun 9 05:31:55 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 15. Will process 16 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 9 05:32:06 2008, MaxMem= 6291456 cpu: 11.4 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 15. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 9 05:32:07 2008, MaxMem= 6291456 cpu: 0.4 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 15. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291364. G2DrvN: will do 6 centers at a time, making 3 passes doing MaxLOS=2. G2DrvN: IPasSy=1 do centers 0 through 5. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. G2DrvN: IPasSy=1 do centers 6 through 11. G2DrvN: IPasSy=1 do centers 12 through 15. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 9 05:55:54 2008, MaxMem= 6291456 cpu: 1422.2 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291364 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 7.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 49 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.210319D+03 2 0.579420D+02 0.205765D+03 3 -0.436540D+02 -0.151774D+02 0.226624D+03 Isotropic polarizability for W= 0.000000 214.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 9 06:06:46 2008, MaxMem= 6291456 cpu: 648.5 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.49709 -10.36747 -10.36579 -10.34122 -10.33392 Alpha occ. eigenvalues -- -10.33189 -3.73114 -3.72992 -3.72875 -3.72697 Alpha occ. eigenvalues -- -2.37337 -2.37193 -2.36961 -2.36933 -2.36926 Alpha occ. eigenvalues -- -2.36842 -2.36705 -2.36661 -2.36655 -2.36624 Alpha occ. eigenvalues -- -2.36494 -2.36296 -1.08885 -0.93495 -0.89921 Alpha occ. eigenvalues -- -0.76624 -0.75996 -0.66267 -0.61575 -0.59802 Alpha occ. eigenvalues -- -0.56552 -0.54981 -0.53601 -0.50213 -0.49646 Alpha occ. eigenvalues -- -0.48833 -0.48047 -0.47863 -0.47180 -0.46652 Alpha occ. eigenvalues -- -0.46494 -0.46122 -0.46097 -0.45981 -0.45891 Alpha occ. eigenvalues -- -0.45802 -0.45725 -0.44659 -0.44469 -0.44381 Alpha occ. eigenvalues -- -0.44159 -0.43768 -0.43521 -0.42985 -0.41324 Alpha occ. eigenvalues -- -0.39690 -0.39546 -0.35933 -0.31352 Alpha virt. eigenvalues -- -0.19939 -0.17945 -0.16716 -0.14832 -0.14494 Alpha virt. eigenvalues -- -0.12245 -0.11333 -0.10755 -0.08272 -0.07402 Alpha virt. eigenvalues -- -0.07008 -0.04571 -0.04554 -0.04137 -0.02660 Alpha virt. eigenvalues -- -0.01881 -0.01037 -0.00325 0.00029 0.01194 Alpha virt. eigenvalues -- 0.01312 0.02153 0.02458 0.03110 0.03291 Alpha virt. eigenvalues -- 0.04868 0.05209 0.05971 0.06214 0.07709 Alpha virt. eigenvalues -- 0.09093 0.10468 0.12836 0.14223 0.14727 Alpha virt. eigenvalues -- 0.16481 0.18621 0.20417 0.21584 0.21776 Alpha virt. eigenvalues -- 0.23433 0.25555 0.26805 0.27836 0.28462 Alpha virt. eigenvalues -- 0.29801 0.30980 0.31585 0.34325 0.34785 Alpha virt. eigenvalues -- 0.37887 0.38237 0.39964 0.41299 0.44605 Alpha virt. eigenvalues -- 0.44797 0.45423 0.46014 0.47322 0.48444 Alpha virt. eigenvalues -- 0.50922 0.51309 0.52524 0.54109 0.54384 Alpha virt. eigenvalues -- 0.55483 0.58198 0.59188 0.59477 0.60815 Alpha virt. eigenvalues -- 0.62936 0.64773 0.69546 0.69569 0.72952 Alpha virt. eigenvalues -- 0.74513 0.82972 0.86948 0.91696 0.94717 Alpha virt. eigenvalues -- 0.97395 0.98266 1.00198 1.04193 1.08456 Alpha virt. eigenvalues -- 1.10354 1.18435 1.28256 1.36475 1.54076 Alpha virt. eigenvalues -- 1.56551 1.62002 2.41995 Beta occ. eigenvalues -- -14.49699 -10.36747 -10.36578 -10.34122 -10.33391 Beta occ. eigenvalues -- -10.33189 -3.72986 -3.72961 -3.72858 -3.72685 Beta occ. eigenvalues -- -2.37233 -2.37127 -2.36936 -2.36888 -2.36880 Beta occ. eigenvalues -- -2.36829 -2.36673 -2.36647 -2.36626 -2.36618 Beta occ. eigenvalues -- -2.36507 -2.36308 -1.08875 -0.93492 -0.89919 Beta occ. eigenvalues -- -0.76621 -0.75992 -0.66261 -0.61571 -0.59801 Beta occ. eigenvalues -- -0.56551 -0.54957 -0.53592 -0.50000 -0.49644 Beta occ. eigenvalues -- -0.48680 -0.47909 -0.47698 -0.46952 -0.46461 Beta occ. eigenvalues -- -0.46407 -0.45992 -0.45838 -0.45802 -0.45619 Beta occ. eigenvalues -- -0.45488 -0.45465 -0.44605 -0.44410 -0.44339 Beta occ. eigenvalues -- -0.44120 -0.43690 -0.43356 -0.42897 -0.41293 Beta occ. eigenvalues -- -0.39628 -0.39545 -0.35040 Beta virt. eigenvalues -- -0.25976 -0.19398 -0.17377 -0.16625 -0.14507 Beta virt. eigenvalues -- -0.14494 -0.11431 -0.10500 -0.09825 -0.07993 Beta virt. eigenvalues -- -0.07316 -0.06850 -0.04461 -0.04402 -0.03995 Beta virt. eigenvalues -- -0.02428 -0.01761 -0.00939 -0.00254 0.00148 Beta virt. eigenvalues -- 0.01436 0.01528 0.02378 0.02840 0.03139 Beta virt. eigenvalues -- 0.03705 0.04961 0.05440 0.06076 0.06671 Beta virt. eigenvalues -- 0.07742 0.09343 0.10466 0.12843 0.14367 Beta virt. eigenvalues -- 0.14774 0.16536 0.18630 0.20701 0.21620 Beta virt. eigenvalues -- 0.21782 0.23432 0.25560 0.26839 0.27850 Beta virt. eigenvalues -- 0.28466 0.29804 0.30993 0.31672 0.34345 Beta virt. eigenvalues -- 0.34801 0.38285 0.38607 0.40300 0.41678 Beta virt. eigenvalues -- 0.45270 0.45530 0.46188 0.46272 0.47792 Beta virt. eigenvalues -- 0.48778 0.51135 0.51922 0.52638 0.54335 Beta virt. eigenvalues -- 0.54569 0.55923 0.58217 0.59342 0.59669 Beta virt. eigenvalues -- 0.61020 0.63124 0.65093 0.69610 0.69906 Beta virt. eigenvalues -- 0.73341 0.74880 0.83118 0.87053 0.91953 Beta virt. eigenvalues -- 0.94718 0.97419 0.98267 1.00198 1.04199 Beta virt. eigenvalues -- 1.08456 1.10374 1.18685 1.28256 1.36530 Beta virt. eigenvalues -- 1.54298 1.56597 1.62247 2.42105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.219627 0.471837 -0.072568 -0.023411 -0.172723 0.419319 2 C 0.471837 5.036762 0.518378 -0.051316 -0.023633 -0.047134 3 C -0.072568 0.518378 4.982703 0.519126 -0.071476 -0.031452 4 C -0.023411 -0.051316 0.519126 5.024686 0.472066 -0.046144 5 C -0.172723 -0.023633 -0.071476 0.472066 5.214865 0.419886 6 N 0.419319 -0.047134 -0.031452 -0.046144 0.419886 6.467878 7 H 0.004234 -0.025979 0.331165 -0.024574 0.004318 -0.000173 8 H 0.333433 -0.034289 0.005382 -0.000779 0.004108 -0.026764 9 H -0.021811 0.321736 -0.015492 0.004171 0.000660 0.003349 10 H 0.000699 0.004121 -0.016274 0.324036 -0.021290 0.003261 11 H 0.004017 -0.000717 0.005405 -0.032834 0.334808 -0.026775 12 Ag -0.005391 0.000933 -0.003203 0.000804 -0.005250 0.114705 13 Ag -0.000181 -0.000062 -0.000038 -0.000049 -0.000123 -0.003876 14 Ag 0.000079 0.000005 0.000049 0.000041 0.000298 -0.000508 15 Ag 0.000077 -0.000008 0.000000 -0.000012 0.000070 -0.000040 7 8 9 10 11 12 1 C 0.004234 0.333433 -0.021811 0.000699 0.004017 -0.005391 2 C -0.025979 -0.034289 0.321736 0.004121 -0.000717 0.000933 3 C 0.331165 0.005382 -0.015492 -0.016274 0.005405 -0.003203 4 C -0.024574 -0.000779 0.004171 0.324036 -0.032834 0.000804 5 C 0.004318 0.004108 0.000660 -0.021290 0.334808 -0.005250 6 N -0.000173 -0.026764 0.003349 0.003261 -0.026775 0.114705 7 H 0.450785 -0.000061 -0.001846 -0.001885 -0.000059 0.000248 8 H -0.000061 0.468468 0.000709 0.000002 -0.000110 0.001325 9 H -0.001846 0.000709 0.456802 -0.000081 0.000002 0.000796 10 H -0.001885 0.000002 -0.000081 0.444409 0.000517 0.000732 11 H -0.000059 -0.000110 0.000002 0.000517 0.456743 0.000802 12 Ag 0.000248 0.001325 0.000796 0.000732 0.000802 18.425240 13 Ag -0.000002 -0.000059 0.000023 0.000022 -0.000022 0.160060 14 Ag -0.000022 0.000552 0.000037 0.000029 0.000458 0.082627 15 Ag 0.000000 0.000046 0.000001 0.000001 0.000047 -0.005409 13 14 15 1 C -0.000181 0.000079 0.000077 2 C -0.000062 0.000005 -0.000008 3 C -0.000038 0.000049 0.000000 4 C -0.000049 0.000041 -0.000012 5 C -0.000123 0.000298 0.000070 6 N -0.003876 -0.000508 -0.000040 7 H -0.000002 -0.000022 0.000000 8 H -0.000059 0.000552 0.000046 9 H 0.000023 0.000037 0.000001 10 H 0.000022 0.000029 0.000001 11 H -0.000022 0.000458 0.000047 12 Ag 0.160060 0.082627 -0.005409 13 Ag 18.587472 0.113918 -0.020197 14 Ag 0.113918 18.470716 0.087868 15 Ag -0.020197 0.087868 18.810255 Mulliken atomic charges: 1 1 C -0.157238 2 C -0.170634 3 C -0.151705 4 C -0.165810 5 C -0.156585 6 N -0.245531 7 H 0.263851 8 H 0.248038 9 H 0.250945 10 H 0.261702 11 H 0.257718 12 Ag 0.230980 13 Ag 0.163112 14 Ag 0.243854 15 Ag 0.127301 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.090801 2 C 0.080311 3 C 0.112147 4 C 0.095892 5 C 0.101133 6 N -0.245531 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.230980 13 Ag 0.163112 14 Ag 0.243854 15 Ag 0.127301 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000150 0.000076 0.000034 -0.000023 0.000225 -0.000435 2 C 0.000076 0.000056 -0.000099 0.000022 -0.000032 0.000013 3 C 0.000034 -0.000099 0.000302 -0.000083 0.000037 -0.000032 4 C -0.000023 0.000022 -0.000083 0.000067 0.000051 0.000005 5 C 0.000225 -0.000032 0.000037 0.000051 0.000186 -0.000527 6 N -0.000435 0.000013 -0.000032 0.000005 -0.000527 0.008094 7 H -0.000008 0.000022 -0.000054 0.000019 -0.000009 0.000006 8 H -0.000018 -0.000002 0.000000 0.000000 0.000002 -0.000019 9 H -0.000037 0.000017 -0.000019 0.000004 -0.000006 0.000013 10 H -0.000005 0.000004 -0.000014 0.000016 -0.000036 0.000012 11 H 0.000002 0.000001 0.000000 0.000001 -0.000008 -0.000018 12 Ag -0.000022 -0.000092 0.000031 -0.000069 0.000116 -0.005291 13 Ag 0.000096 -0.000017 0.000004 -0.000013 0.000122 -0.001704 14 Ag 0.000010 0.000057 -0.000003 0.000046 -0.000021 0.001804 15 Ag -0.000017 0.000009 0.000000 0.000009 -0.000032 0.000364 7 8 9 10 11 12 1 C -0.000008 -0.000018 -0.000037 -0.000005 0.000002 -0.000022 2 C 0.000022 -0.000002 0.000017 0.000004 0.000001 -0.000092 3 C -0.000054 0.000000 -0.000019 -0.000014 0.000000 0.000031 4 C 0.000019 0.000000 0.000004 0.000016 0.000001 -0.000069 5 C -0.000009 0.000002 -0.000006 -0.000036 -0.000008 0.000116 6 N 0.000006 -0.000019 0.000013 0.000012 -0.000018 -0.005291 7 H 0.000012 0.000000 0.000003 0.000003 0.000000 0.000000 8 H 0.000000 0.000024 0.000001 0.000000 0.000000 0.000093 9 H 0.000003 0.000001 0.000062 0.000000 0.000000 0.000010 10 H 0.000003 0.000000 0.000000 0.000057 0.000001 0.000007 11 H 0.000000 0.000000 0.000000 0.000001 0.000025 0.000071 12 Ag 0.000000 0.000093 0.000010 0.000007 0.000071 0.052730 13 Ag 0.000000 0.000034 0.000002 0.000002 0.000028 0.051063 14 Ag -0.000003 -0.000046 -0.000010 -0.000009 -0.000037 -0.025176 15 Ag 0.000000 -0.000005 -0.000001 -0.000001 -0.000005 -0.013223 13 14 15 1 C 0.000096 0.000010 -0.000017 2 C -0.000017 0.000057 0.000009 3 C 0.000004 -0.000003 0.000000 4 C -0.000013 0.000046 0.000009 5 C 0.000122 -0.000021 -0.000032 6 N -0.001704 0.001804 0.000364 7 H 0.000000 -0.000003 0.000000 8 H 0.000034 -0.000046 -0.000005 9 H 0.000002 -0.000010 -0.000001 10 H 0.000002 -0.000009 -0.000001 11 H 0.000028 -0.000037 -0.000005 12 Ag 0.051063 -0.025176 -0.013223 13 Ag 0.185999 -0.037372 -0.028077 14 Ag -0.037372 0.016697 0.038640 15 Ag -0.028077 0.038640 0.774574 Mulliken atomic spin densities: 1 1 C 0.000031 2 C 0.000035 3 C 0.000104 4 C 0.000054 5 C 0.000070 6 N 0.002284 7 H -0.000008 8 H 0.000065 9 H 0.000039 10 H 0.000038 11 H 0.000061 12 Ag 0.060248 13 Ag 0.170167 14 Ag -0.005422 15 Ag 0.772235 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.111116 2 C -0.120479 3 C 0.117610 4 C -0.116760 5 C 0.111244 6 N -0.416609 7 H 0.075272 8 H 0.072988 9 H 0.065895 10 H 0.076633 11 H 0.080966 12 Ag 0.410589 13 Ag 0.154311 14 Ag 0.067499 15 Ag 0.309726 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.184103 2 C -0.054584 3 C 0.192883 4 C -0.040127 5 C 0.192211 6 N -0.416609 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.410589 13 Ag 0.154311 14 Ag 0.067499 15 Ag 0.309726 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 10576.0823 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 13.6872 Y= 0.8734 Z= -12.6078 Tot= 18.6295 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.2198 YY= -91.8231 ZZ= -15.7570 XY= 12.1165 XZ= -58.9613 YZ= -6.2789 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7135 YY= -40.8898 ZZ= 35.1763 XY= 12.1165 XZ= -58.9613 YZ= -6.2789 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -510.6371 YYY= 18.9308 ZZZ= 478.5457 XYY= -213.2686 XXY= 114.8620 XXZ= -2.5991 XZZ= 78.1241 YZZ= 38.0951 YYZ= 214.0745 XYZ= -107.3385 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4254.2741 YYYY= -1063.8151 ZZZZ= -7400.4148 XXXY= 359.1197 XXXZ= 1605.3746 YYYX= -249.0556 YYYZ= 56.9834 ZZZX= 1424.3884 ZZZY= -107.7504 XXYY= -857.9289 XXZZ= -894.8610 YYZZ= -1357.8102 XXYZ= -682.5453 YYXZ= 743.1635 ZZXY= 438.0554 N-N= 8.606855457043D+02 E-N=-3.535952113902D+03 KE= 4.628005435289D+02 Exact polarizability: 210.319 57.942 205.765 -43.654 -15.177 226.624 Approx polarizability: 324.047 80.902 326.249 -38.453 -15.130 307.510 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00009 -0.09911 -0.03536 -0.03306 2 C(13) 0.00003 0.03091 0.01103 0.01031 3 C(13) 0.00003 0.03409 0.01217 0.01137 4 C(13) 0.00004 0.04626 0.01651 0.01543 5 C(13) -0.00008 -0.08784 -0.03134 -0.02930 6 N(14) 0.00526 1.69957 0.60645 0.56692 7 H(1) 0.00000 -0.00857 -0.00306 -0.00286 8 H(1) 0.00000 0.02184 0.00779 0.00728 9 H(1) 0.00001 0.06701 0.02391 0.02235 10 H(1) 0.00002 0.06726 0.02400 0.02243 11 H(1) 0.00001 0.03292 0.01175 0.01098 12 Ag(107 0.00000 -0.00066 -0.00024 -0.00022 13 Ag(107 0.00002 -0.00321 -0.00115 -0.00107 14 Ag(107 0.00001 -0.00180 -0.00064 -0.00060 15 Ag(107 0.00011 -0.02084 -0.00744 -0.00695 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000594 -0.000882 0.000288 2 Atom -0.000113 -0.000323 0.000436 3 Atom -0.000151 -0.000191 0.000342 4 Atom -0.000316 -0.000349 0.000665 5 Atom -0.000822 -0.000040 0.000862 6 Atom -0.003681 -0.002735 0.006416 7 Atom -0.000111 -0.000174 0.000285 8 Atom 0.000090 -0.000309 0.000219 9 Atom -0.000006 -0.000195 0.000202 10 Atom -0.000211 -0.000210 0.000421 11 Atom -0.000442 -0.000418 0.000860 12 Atom -0.004771 0.001028 0.003743 13 Atom -0.007502 -0.002980 0.010482 14 Atom 0.006963 0.008075 -0.015038 15 Atom 0.009822 0.010338 -0.020161 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000045 -0.000669 0.000213 2 Atom -0.000021 -0.000457 0.000106 3 Atom 0.000120 -0.000280 -0.000031 4 Atom 0.000065 -0.000219 -0.000103 5 Atom -0.000082 -0.000204 -0.000603 6 Atom 0.000234 -0.001694 0.003030 7 Atom 0.000020 -0.000185 -0.000005 8 Atom -0.000175 -0.000744 0.000281 9 Atom -0.000045 -0.000327 0.000087 10 Atom 0.000041 -0.000080 -0.000133 11 Atom 0.000123 0.000022 -0.000389 12 Atom 0.001237 0.003907 0.008499 13 Atom -0.000492 0.000731 0.009303 14 Atom 0.021541 -0.006755 -0.008763 15 Atom 0.034918 -0.012254 -0.012169 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0009 -0.124 -0.044 -0.041 -0.0613 0.9767 -0.2055 1 C(13) Bbb -0.0002 -0.029 -0.010 -0.010 0.6303 0.1975 0.7508 Bcc 0.0011 0.153 0.055 0.051 0.7739 -0.0834 -0.6277 Baa -0.0004 -0.052 -0.019 -0.017 0.7277 -0.5030 0.4663 2 C(13) Bbb -0.0003 -0.042 -0.015 -0.014 0.4830 0.8585 0.1724 Bcc 0.0007 0.095 0.034 0.032 -0.4870 0.0997 0.8677 Baa -0.0003 -0.046 -0.016 -0.015 0.7774 -0.5568 0.2926 3 C(13) Bbb -0.0001 -0.018 -0.007 -0.006 0.4660 0.8223 0.3266 Bcc 0.0005 0.064 0.023 0.021 -0.4225 -0.1176 0.8987 Baa -0.0004 -0.054 -0.019 -0.018 0.7130 -0.6968 0.0786 4 C(13) Bbb -0.0003 -0.043 -0.015 -0.014 0.6687 0.7094 0.2225 Bcc 0.0007 0.097 0.035 0.032 -0.2108 -0.1061 0.9717 Baa -0.0009 -0.118 -0.042 -0.040 0.9545 0.2291 0.1911 5 C(13) Bbb -0.0003 -0.039 -0.014 -0.013 -0.2891 0.8685 0.4026 Bcc 0.0012 0.158 0.056 0.053 -0.0737 -0.4395 0.8952 Baa -0.0045 -0.173 -0.062 -0.058 0.7595 -0.5867 0.2810 6 N(14) Bbb -0.0031 -0.118 -0.042 -0.039 0.6358 0.7609 -0.1297 Bcc 0.0075 0.291 0.104 0.097 -0.1377 0.2771 0.9509 Baa -0.0002 -0.105 -0.037 -0.035 0.7462 -0.6037 0.2807 7 H(1) Bbb -0.0002 -0.086 -0.031 -0.029 0.5552 0.7969 0.2379 Bcc 0.0004 0.191 0.068 0.064 -0.3674 -0.0217 0.9298 Baa -0.0006 -0.325 -0.116 -0.108 0.6732 -0.2580 0.6929 8 H(1) Bbb -0.0004 -0.200 -0.071 -0.067 0.3556 0.9346 0.0025 Bcc 0.0010 0.525 0.187 0.175 -0.6483 0.2447 0.7210 Baa -0.0003 -0.134 -0.048 -0.045 0.7315 -0.3357 0.5934 9 H(1) Bbb -0.0002 -0.109 -0.039 -0.036 0.3563 0.9303 0.0872 Bcc 0.0005 0.243 0.087 0.081 -0.5813 0.1476 0.8002 Baa -0.0003 -0.136 -0.048 -0.045 -0.5925 0.8009 0.0871 10 H(1) Bbb -0.0002 -0.109 -0.039 -0.036 0.7953 0.5643 0.2215 Bcc 0.0005 0.245 0.087 0.082 -0.1282 -0.2005 0.9713 Baa -0.0006 -0.329 -0.117 -0.110 -0.5820 0.7842 0.2152 11 H(1) Bbb -0.0004 -0.188 -0.067 -0.063 0.8132 0.5584 0.1640 Bcc 0.0010 0.517 0.184 0.172 -0.0084 -0.2705 0.9627 Baa -0.0075 0.163 0.058 0.054 0.6241 0.5039 -0.5972 12 Ag(107 Bbb -0.0043 0.094 0.034 0.031 0.7488 -0.6040 0.2729 Bcc 0.0119 -0.257 -0.092 -0.086 0.2232 0.6175 0.7543 Baa -0.0084 0.182 0.065 0.061 0.6547 0.6677 -0.3543 13 Ag(107 Bbb -0.0068 0.148 0.053 0.050 0.7557 -0.5898 0.2848 Bcc 0.0152 -0.331 -0.118 -0.110 0.0188 0.4542 0.8907 Baa -0.0180 0.391 0.139 0.130 -0.0622 0.3636 0.9295 14 Ag(107 Bbb -0.0136 0.296 0.106 0.099 0.7354 -0.6129 0.2889 Bcc 0.0317 -0.687 -0.245 -0.229 0.6747 0.7016 -0.2293 Baa -0.0249 0.540 0.193 0.180 0.7288 -0.6302 0.2679 15 Ag(107 Bbb -0.0244 0.530 0.189 0.177 -0.0324 0.3591 0.9328 Bcc 0.0493 -1.069 -0.382 -0.357 0.6840 0.6885 -0.2413 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 9 06:06:48 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 5.38497608D+00 3.43631380D-01-4.96028847D+00 Polarizability= 2.10319036D+02 5.79420442D+01 2.05765249D+02 -4.36540303D+01-1.51774163D+01 2.26623833D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244482 -0.000219938 0.000345309 2 6 0.000045699 -0.000172909 -0.000230404 3 6 0.000142755 -0.000179170 -0.000062786 4 6 -0.000209971 0.000009505 0.000510327 5 6 0.000069574 -0.000072970 -0.000443650 6 7 -0.000404424 0.000161494 0.000425595 7 1 0.000236402 0.000044882 0.000072122 8 1 0.000159885 0.000065730 -0.000154012 9 1 0.000073673 0.000180305 0.000048439 10 1 0.000158774 0.000116250 -0.000071857 11 1 0.000067312 0.000121403 0.000063067 12 47 0.000190588 -0.000357738 -0.000782971 13 47 0.000290768 0.000062778 0.000409022 14 47 0.000255190 0.000231284 -0.000109154 15 47 0.000569019 0.000009092 -0.000019047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782971 RMS 0.000256613 Leave Link 716 at Mon Jun 9 06:06:48 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Leave Link 106 at Mon Jun 9 06:06:49 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.7363871554 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 9 06:06:51 2008, MaxMem= 6291456 cpu: 1.6 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 961 NPtTot= 163746 NUsed= 168102 NTot= 168118 NSgBfM= 160 160 160 160. Leave Link 302 at Mon Jun 9 06:06:58 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 861.7203970418 hartrees. Leave Link 303 at Mon Jun 9 06:06:59 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Leave Link 401 at Mon Jun 9 06:07:00 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168101 words used for storage of precomputed grid. IEnd= 270054 IEndB= 270054 NGot= 6291456 MDV= 6063803 LenX= 6063803 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.228675066627 DIIS: error= 8.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.228675066627 IErMin= 1 ErrMin= 8.75D-04 ErrMax= 8.75D-04 EMaxC= 1.00D-01 BMatC= 2.81D-04 BMatP= 2.81D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.121 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=3.80D-04 MaxDP=1.30D-02 OVMax= 4.15D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.80D-04 CP: 1.00D+00 E= -831.228797588648 Delta-E= -0.000122522021 Rises=F Damp=F DIIS: error= 8.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.228797588648 IErMin= 2 ErrMin= 8.26D-04 ErrMax= 8.26D-04 EMaxC= 1.00D-01 BMatC= 4.18D-04 BMatP= 2.81D-04 IDIUse=3 WtCom= 2.58D-01 WtEn= 7.42D-01 Coeff-Com: 0.559D+00 0.441D+00 Coeff-En: 0.370D+00 0.630D+00 Coeff: 0.419D+00 0.581D+00 Gap= 0.119 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.29D-04 MaxDP=7.31D-03 DE=-1.23D-04 OVMax= 2.17D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.30D-04 CP: 1.00D+00 5.04D-01 E= -831.228993522456 Delta-E= -0.000195933808 Rises=F Damp=F DIIS: error= 5.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.228993522456 IErMin= 3 ErrMin= 5.47D-04 ErrMax= 5.47D-04 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 2.81D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.47D-03 Coeff-Com: 0.226D+00 0.355D+00 0.419D+00 Coeff-En: 0.000D+00 0.148D+00 0.852D+00 Coeff: 0.225D+00 0.354D+00 0.421D+00 Gap= 0.119 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=5.91D-05 MaxDP=1.64D-03 DE=-1.96D-04 OVMax= 4.74D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.21D-05 CP: 1.00D+00 5.87D-01 7.03D-01 E= -831.229044442696 Delta-E= -0.000050920240 Rises=F Damp=F DIIS: error= 8.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229044442696 IErMin= 4 ErrMin= 8.39D-05 ErrMax= 8.39D-05 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 1.67D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.592D-01 0.949D-01 0.161D+00 0.685D+00 Coeff: 0.592D-01 0.949D-01 0.161D+00 0.685D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=2.55D-04 DE=-5.09D-05 OVMax= 8.92D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 1.00D+00 5.90D-01 7.11D-01 8.67D-01 E= -831.229045085931 Delta-E= -0.000000643234 Rises=F Damp=F DIIS: error= 4.70D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229045085931 IErMin= 5 ErrMin= 4.70D-05 ErrMax= 4.70D-05 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 2.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-03-0.151D-02 0.324D-01 0.459D+00 0.510D+00 Coeff: 0.313D-03-0.151D-02 0.324D-01 0.459D+00 0.510D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.28D-06 MaxDP=1.63D-04 DE=-6.43D-07 OVMax= 2.40D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.77D-06 CP: 1.00D+00 5.86D-01 7.25D-01 9.38D-01 7.83D-01 E= -831.229045570654 Delta-E= -0.000000484724 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229045570654 IErMin= 6 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 1.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.720D-02-0.160D-01-0.791D-02 0.141D+00 0.264D+00 0.626D+00 Coeff: -0.720D-02-0.160D-01-0.791D-02 0.141D+00 0.264D+00 0.626D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=6.16D-05 DE=-4.85D-07 OVMax= 1.26D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.82D-06 CP: 1.00D+00 5.84D-01 7.32D-01 9.64D-01 8.26D-01 CP: 9.30D-01 E= -831.229045606558 Delta-E= -0.000000035903 Rises=F Damp=F DIIS: error= 7.92D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.229045606558 IErMin= 7 ErrMin= 7.92D-06 ErrMax= 7.92D-06 EMaxC= 1.00D-01 BMatC= 3.79D-08 BMatP= 1.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-02-0.102D-01-0.101D-01 0.222D-01 0.928D-01 0.403D+00 Coeff-Com: 0.506D+00 Coeff: -0.415D-02-0.102D-01-0.101D-01 0.222D-01 0.928D-01 0.403D+00 Coeff: 0.506D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=9.73D-07 MaxDP=3.00D-05 DE=-3.59D-08 OVMax= 7.42D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.39D-07 CP: 1.00D+00 5.84D-01 7.33D-01 9.67D-01 8.41D-01 CP: 9.58D-01 7.94D-01 E= -831.229045618675 Delta-E= -0.000000012118 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.229045618675 IErMin= 8 ErrMin= 2.08D-06 ErrMax= 2.08D-06 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 3.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-03-0.142D-02-0.249D-02-0.171D-01-0.103D-01 0.527D-01 Coeff-Com: 0.221D+00 0.758D+00 Coeff: -0.506D-03-0.142D-02-0.249D-02-0.171D-01-0.103D-01 0.527D-01 Coeff: 0.221D+00 0.758D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=4.09D-07 MaxDP=1.33D-05 DE=-1.21D-08 OVMax= 3.13D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.88D-07 CP: 1.00D+00 5.84D-01 7.34D-01 9.70D-01 8.46D-01 CP: 9.83D-01 9.09D-01 1.08D+00 E= -831.229045619579 Delta-E= -0.000000000904 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.229045619579 IErMin= 9 ErrMin= 1.15D-06 ErrMax= 1.15D-06 EMaxC= 1.00D-01 BMatC= 6.70D-10 BMatP= 2.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-03 0.700D-03 0.462D-03-0.107D-01-0.197D-01-0.391D-01 Coeff-Com: 0.426D-01 0.438D+00 0.588D+00 Coeff: 0.272D-03 0.700D-03 0.462D-03-0.107D-01-0.197D-01-0.391D-01 Coeff: 0.426D-01 0.438D+00 0.588D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=7.97D-06 DE=-9.04D-10 OVMax= 1.91D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 5.84D-01 7.34D-01 9.70D-01 8.51D-01 CP: 9.97D-01 9.35D-01 1.12D+00 7.79D-01 E= -831.229045619723 Delta-E= -0.000000000143 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.229045619723 IErMin=10 ErrMin= 2.02D-07 ErrMax= 2.02D-07 EMaxC= 1.00D-01 BMatC= 2.75D-11 BMatP= 6.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-03 0.277D-03 0.455D-03-0.525D-03-0.388D-02-0.138D-01 Coeff-Com: -0.134D-01 0.132D-01 0.164D+00 0.853D+00 Coeff: 0.105D-03 0.277D-03 0.455D-03-0.525D-03-0.388D-02-0.138D-01 Coeff: -0.134D-01 0.132D-01 0.164D+00 0.853D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=7.12D-08 MaxDP=3.08D-06 DE=-1.43D-10 OVMax= 5.53D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.40D-08 CP: 1.00D+00 5.84D-01 7.34D-01 9.70D-01 8.50D-01 CP: 1.00D+00 9.52D-01 1.14D+00 8.49D-01 1.07D+00 E= -831.229045619669 Delta-E= 0.000000000053 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -831.229045619723 IErMin=11 ErrMin= 1.00D-07 ErrMax= 1.00D-07 EMaxC= 1.00D-01 BMatC= 2.54D-12 BMatP= 2.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.597D-05 0.100D-04 0.747D-04 0.120D-02 0.120D-02-0.174D-03 Coeff-Com: -0.903D-02-0.384D-01-0.167D-01 0.195D+00 0.867D+00 Coeff: 0.597D-05 0.100D-04 0.747D-04 0.120D-02 0.120D-02-0.174D-03 Coeff: -0.903D-02-0.384D-01-0.167D-01 0.195D+00 0.867D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.41D-08 MaxDP=9.56D-07 DE= 5.32D-11 OVMax= 3.66D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.55D-08 CP: 1.00D+00 5.84D-01 7.34D-01 9.70D-01 8.50D-01 CP: 1.00D+00 9.52D-01 1.15D+00 8.70D-01 1.20D+00 CP: 1.09D+00 E= -831.229045619948 Delta-E= -0.000000000278 Rises=F Damp=F DIIS: error= 7.26D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -831.229045619948 IErMin=12 ErrMin= 7.26D-08 ErrMax= 7.26D-08 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 2.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-04-0.432D-04-0.371D-04 0.703D-03 0.125D-02 0.199D-02 Coeff-Com: -0.217D-02-0.219D-01-0.346D-01-0.590D-01 0.415D+00 0.699D+00 Coeff: -0.157D-04-0.432D-04-0.371D-04 0.703D-03 0.125D-02 0.199D-02 Coeff: -0.217D-02-0.219D-01-0.346D-01-0.590D-01 0.415D+00 0.699D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=3.41D-07 DE=-2.78D-10 OVMax= 7.63D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 6.09D-09 CP: 1.00D+00 5.84D-01 7.34D-01 9.70D-01 8.50D-01 CP: 1.00D+00 9.55D-01 1.16D+00 8.75D-01 1.23D+00 CP: 1.23D+00 1.07D+00 E= -831.229045619156 Delta-E= 0.000000000792 Rises=F Damp=F DIIS: error= 3.86D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -831.229045619948 IErMin=13 ErrMin= 3.86D-08 ErrMax= 3.86D-08 EMaxC= 1.00D-01 BMatC= 2.84D-13 BMatP= 1.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.879D-05-0.231D-04-0.324D-04 0.308D-04 0.252D-03 0.886D-03 Coeff-Com: 0.131D-02-0.669D-03-0.115D-01-0.848D-01-0.648D-02 0.313D+00 Coeff-Com: 0.788D+00 Coeff: -0.879D-05-0.231D-04-0.324D-04 0.308D-04 0.252D-03 0.886D-03 Coeff: 0.131D-02-0.669D-03-0.115D-01-0.848D-01-0.648D-02 0.313D+00 Coeff: 0.788D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.04D-09 MaxDP=1.79D-07 DE= 7.92D-10 OVMax= 3.61D-07 SCF Done: E(UB+HF-LYP) = -831.229045619 A.U. after 13 cycles Convg = 0.6042D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627992746441D+02 PE=-3.536863927782D+03 EE= 1.381115210477D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Mon Jun 9 06:16:08 2008, MaxMem= 6291456 cpu: 546.7 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 59 NBE= 58 NFC= 0 NFV= 0 NROrb= 152 NOA= 59 NOB= 58 NVA= 93 NVB= 94 **** Warning!!: The smallest beta delta epsilon is 0.85460510D-01 Leave Link 801 at Mon Jun 9 06:16:09 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 15. Will process 16 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 9 06:16:20 2008, MaxMem= 6291456 cpu: 11.4 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 15. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 9 06:16:21 2008, MaxMem= 6291456 cpu: 0.4 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 15. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291364. G2DrvN: will do 6 centers at a time, making 3 passes doing MaxLOS=2. G2DrvN: IPasSy=1 do centers 0 through 5. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. G2DrvN: IPasSy=1 do centers 6 through 11. G2DrvN: IPasSy=1 do centers 12 through 15. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 9 06:40:10 2008, MaxMem= 6291456 cpu: 1421.9 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291364 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 2 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 6.02D-16 Conv= 1.00D-12. Inverted reduced A of dimension 48 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.214571D+03 2 0.610862D+02 0.208606D+03 3 -0.465628D+02 -0.185248D+02 0.227520D+03 Isotropic polarizability for W= 0.000000 216.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 9 06:50:54 2008, MaxMem= 6291456 cpu: 641.8 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.50368 -10.37334 -10.37210 -10.34686 -10.33938 Alpha occ. eigenvalues -- -10.33789 -3.74694 -3.74018 -3.73869 -3.73817 Alpha occ. eigenvalues -- -2.38871 -2.38503 -2.38496 -2.38263 -2.38027 Alpha occ. eigenvalues -- -2.37894 -2.37727 -2.37688 -2.37673 -2.37612 Alpha occ. eigenvalues -- -2.37571 -2.37463 -1.09511 -0.94075 -0.90517 Alpha occ. eigenvalues -- -0.77223 -0.76577 -0.66863 -0.62169 -0.60374 Alpha occ. eigenvalues -- -0.57142 -0.55627 -0.54230 -0.51327 -0.50227 Alpha occ. eigenvalues -- -0.49904 -0.49150 -0.49066 -0.48386 -0.47879 Alpha occ. eigenvalues -- -0.47623 -0.47520 -0.47507 -0.47370 -0.47173 Alpha occ. eigenvalues -- -0.46978 -0.46744 -0.45661 -0.45586 -0.45425 Alpha occ. eigenvalues -- -0.45171 -0.44944 -0.44713 -0.43988 -0.42034 Alpha occ. eigenvalues -- -0.40513 -0.40132 -0.37054 -0.32804 Alpha virt. eigenvalues -- -0.20961 -0.19137 -0.17351 -0.15947 -0.15075 Alpha virt. eigenvalues -- -0.13710 -0.12605 -0.12293 -0.09435 -0.08042 Alpha virt. eigenvalues -- -0.07759 -0.05753 -0.05424 -0.05047 -0.04721 Alpha virt. eigenvalues -- -0.02472 -0.01979 -0.01249 -0.00928 -0.00361 Alpha virt. eigenvalues -- 0.00218 0.00875 0.01511 0.01873 0.02473 Alpha virt. eigenvalues -- 0.03961 0.04200 0.04899 0.05317 0.07142 Alpha virt. eigenvalues -- 0.08221 0.09881 0.12253 0.13543 0.14121 Alpha virt. eigenvalues -- 0.15759 0.18047 0.19251 0.20869 0.21316 Alpha virt. eigenvalues -- 0.22867 0.24966 0.26082 0.27273 0.27913 Alpha virt. eigenvalues -- 0.29221 0.30380 0.30833 0.33750 0.34177 Alpha virt. eigenvalues -- 0.36640 0.37523 0.38953 0.40108 0.43122 Alpha virt. eigenvalues -- 0.43535 0.44051 0.45301 0.46367 0.47487 Alpha virt. eigenvalues -- 0.50036 0.50124 0.51809 0.53307 0.53530 Alpha virt. eigenvalues -- 0.54502 0.57587 0.58344 0.58512 0.59892 Alpha virt. eigenvalues -- 0.62074 0.63714 0.68542 0.68786 0.71796 Alpha virt. eigenvalues -- 0.73054 0.81999 0.86130 0.90747 0.94188 Alpha virt. eigenvalues -- 0.96772 0.97704 0.99598 1.03638 1.07879 Alpha virt. eigenvalues -- 1.09745 1.17232 1.27682 1.35750 1.53303 Alpha virt. eigenvalues -- 1.55906 1.60739 2.41127 Beta occ. eigenvalues -- -14.50356 -10.37334 -10.37210 -10.34686 -10.33938 Beta occ. eigenvalues -- -10.33788 -3.74566 -3.73986 -3.73861 -3.73801 Beta occ. eigenvalues -- -2.38739 -2.38454 -2.38447 -2.38226 -2.37994 Beta occ. eigenvalues -- -2.37883 -2.37718 -2.37679 -2.37643 -2.37618 Beta occ. eigenvalues -- -2.37568 -2.37477 -1.09499 -0.94070 -0.90515 Beta occ. eigenvalues -- -0.77220 -0.76573 -0.66856 -0.62165 -0.60372 Beta occ. eigenvalues -- -0.57141 -0.55596 -0.54220 -0.51074 -0.50225 Beta occ. eigenvalues -- -0.49751 -0.48990 -0.48858 -0.48160 -0.47658 Beta occ. eigenvalues -- -0.47478 -0.47242 -0.47188 -0.47040 -0.47013 Beta occ. eigenvalues -- -0.46891 -0.46652 -0.45607 -0.45538 -0.45387 Beta occ. eigenvalues -- -0.45135 -0.44881 -0.44547 -0.43920 -0.42010 Beta occ. eigenvalues -- -0.40440 -0.40132 -0.36074 Beta virt. eigenvalues -- -0.27528 -0.20335 -0.18553 -0.17304 -0.15547 Beta virt. eigenvalues -- -0.15075 -0.12816 -0.11785 -0.11411 -0.09166 Beta virt. eigenvalues -- -0.07972 -0.07682 -0.05624 -0.05298 -0.04797 Beta virt. eigenvalues -- -0.04590 -0.02274 -0.01849 -0.01080 -0.00843 Beta virt. eigenvalues -- 0.00099 0.00414 0.01304 0.01750 0.02027 Beta virt. eigenvalues -- 0.02499 0.04135 0.04278 0.05335 0.05355 Beta virt. eigenvalues -- 0.07162 0.08436 0.09879 0.12261 0.13706 Beta virt. eigenvalues -- 0.14148 0.15828 0.18058 0.19528 0.20910 Beta virt. eigenvalues -- 0.21322 0.22866 0.24972 0.26122 0.27285 Beta virt. eigenvalues -- 0.27917 0.29226 0.30395 0.30922 0.33769 Beta virt. eigenvalues -- 0.34196 0.37354 0.37614 0.39282 0.40543 Beta virt. eigenvalues -- 0.44082 0.44232 0.44869 0.45447 0.46693 Beta virt. eigenvalues -- 0.47801 0.50272 0.50759 0.51925 0.53489 Beta virt. eigenvalues -- 0.53761 0.54869 0.57605 0.58495 0.58679 Beta virt. eigenvalues -- 0.60094 0.62263 0.64031 0.68846 0.68856 Beta virt. eigenvalues -- 0.72159 0.73420 0.82147 0.86244 0.90978 Beta virt. eigenvalues -- 0.94189 0.96796 0.97704 0.99598 1.03645 Beta virt. eigenvalues -- 1.07879 1.09769 1.17489 1.27683 1.35805 Beta virt. eigenvalues -- 1.53513 1.55954 1.60978 2.41243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218059 0.472731 -0.072357 -0.023575 -0.171973 0.418157 2 C 0.472731 5.033023 0.518251 -0.051105 -0.023718 -0.046908 3 C -0.072357 0.518251 4.981811 0.518813 -0.071570 -0.031403 4 C -0.023575 -0.051105 0.518813 5.023995 0.472954 -0.046161 5 C -0.171973 -0.023718 -0.071570 0.472954 5.214503 0.419004 6 N 0.418157 -0.046908 -0.031403 -0.046161 0.419004 6.469679 7 H 0.004246 -0.025807 0.331413 -0.024770 0.004310 -0.000172 8 H 0.333480 -0.033659 0.005398 -0.000756 0.004023 -0.026896 9 H -0.021838 0.322304 -0.015571 0.004151 0.000663 0.003328 10 H 0.000692 0.004114 -0.016144 0.323985 -0.021461 0.003267 11 H 0.003964 -0.000711 0.005412 -0.032579 0.334470 -0.026854 12 Ag -0.005499 0.000996 -0.003198 0.000883 -0.005368 0.117061 13 Ag -0.000160 -0.000064 -0.000045 -0.000057 -0.000132 -0.003575 14 Ag 0.000136 -0.000022 0.000050 0.000009 0.000313 -0.000990 15 Ag 0.000078 -0.000006 0.000001 -0.000011 0.000072 -0.000028 7 8 9 10 11 12 1 C 0.004246 0.333480 -0.021838 0.000692 0.003964 -0.005499 2 C -0.025807 -0.033659 0.322304 0.004114 -0.000711 0.000996 3 C 0.331413 0.005398 -0.015571 -0.016144 0.005412 -0.003198 4 C -0.024770 -0.000756 0.004151 0.323985 -0.032579 0.000883 5 C 0.004310 0.004023 0.000663 -0.021461 0.334470 -0.005368 6 N -0.000172 -0.026896 0.003328 0.003267 -0.026854 0.117061 7 H 0.449317 -0.000061 -0.001863 -0.001892 -0.000059 0.000244 8 H -0.000061 0.467283 0.000653 0.000002 -0.000112 0.001192 9 H -0.001863 0.000653 0.454175 -0.000081 0.000002 0.000784 10 H -0.001892 0.000002 -0.000081 0.445043 0.000512 0.000739 11 H -0.000059 -0.000112 0.000002 0.000512 0.458456 0.000807 12 Ag 0.000244 0.001192 0.000784 0.000739 0.000807 18.416426 13 Ag -0.000002 -0.000070 0.000024 0.000024 -0.000029 0.153784 14 Ag -0.000022 0.000589 0.000037 0.000030 0.000508 0.086075 15 Ag 0.000000 0.000045 0.000001 0.000001 0.000047 -0.005887 13 14 15 1 C -0.000160 0.000136 0.000078 2 C -0.000064 -0.000022 -0.000006 3 C -0.000045 0.000050 0.000001 4 C -0.000057 0.000009 -0.000011 5 C -0.000132 0.000313 0.000072 6 N -0.003575 -0.000990 -0.000028 7 H -0.000002 -0.000022 0.000000 8 H -0.000070 0.000589 0.000045 9 H 0.000024 0.000037 0.000001 10 H 0.000024 0.000030 0.000001 11 H -0.000029 0.000508 0.000047 12 Ag 0.153784 0.086075 -0.005887 13 Ag 18.543469 0.121907 -0.019623 14 Ag 0.121907 18.478099 0.070177 15 Ag -0.019623 0.070177 18.882529 Mulliken atomic charges: 1 1 C -0.156141 2 C -0.169418 3 C -0.150859 4 C -0.165776 5 C -0.156088 6 N -0.247509 7 H 0.265119 8 H 0.248887 9 H 0.253233 10 H 0.261171 11 H 0.256164 12 Ag 0.240961 13 Ag 0.204549 14 Ag 0.243103 15 Ag 0.072605 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092746 2 C 0.083815 3 C 0.114259 4 C 0.095395 5 C 0.100076 6 N -0.247509 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.240961 13 Ag 0.204549 14 Ag 0.243103 15 Ag 0.072605 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000012 0.000092 0.000045 -0.000031 0.000251 -0.000573 2 C 0.000092 0.000153 -0.000106 0.000024 -0.000040 0.000010 3 C 0.000045 -0.000106 0.000156 -0.000091 0.000047 -0.000029 4 C -0.000031 0.000024 -0.000091 0.000164 0.000069 0.000003 5 C 0.000251 -0.000040 0.000047 0.000069 0.000054 -0.000660 6 N -0.000573 0.000010 -0.000029 0.000003 -0.000660 0.009767 7 H -0.000009 0.000022 -0.000049 0.000019 -0.000010 0.000006 8 H -0.000018 -0.000002 0.000000 0.000000 0.000002 -0.000022 9 H -0.000042 0.000020 -0.000020 0.000004 -0.000006 0.000014 10 H -0.000005 0.000004 -0.000015 0.000020 -0.000041 0.000013 11 H 0.000002 0.000001 0.000000 0.000001 -0.000009 -0.000022 12 Ag 0.000129 -0.000089 0.000031 -0.000069 0.000246 -0.005821 13 Ag 0.000119 -0.000015 0.000003 -0.000012 0.000139 -0.001699 14 Ag -0.000010 0.000051 -0.000003 0.000042 -0.000032 0.001703 15 Ag -0.000020 0.000009 0.000000 0.000009 -0.000034 0.000376 7 8 9 10 11 12 1 C -0.000009 -0.000018 -0.000042 -0.000005 0.000002 0.000129 2 C 0.000022 -0.000002 0.000020 0.000004 0.000001 -0.000089 3 C -0.000049 0.000000 -0.000020 -0.000015 0.000000 0.000031 4 C 0.000019 0.000000 0.000004 0.000020 0.000001 -0.000069 5 C -0.000010 0.000002 -0.000006 -0.000041 -0.000009 0.000246 6 N 0.000006 -0.000022 0.000014 0.000013 -0.000022 -0.005821 7 H 0.000016 0.000000 0.000003 0.000003 0.000000 0.000000 8 H 0.000000 0.000031 0.000001 0.000000 0.000000 0.000100 9 H 0.000003 0.000001 0.000068 0.000000 0.000000 0.000010 10 H 0.000003 0.000000 0.000000 0.000063 0.000001 0.000008 11 H 0.000000 0.000000 0.000000 0.000001 0.000033 0.000083 12 Ag 0.000000 0.000100 0.000010 0.000008 0.000083 0.057101 13 Ag 0.000000 0.000032 0.000002 0.000002 0.000028 0.051229 14 Ag -0.000003 -0.000043 -0.000010 -0.000009 -0.000037 -0.020778 15 Ag 0.000000 -0.000005 -0.000001 -0.000001 -0.000005 -0.013963 13 14 15 1 C 0.000119 -0.000010 -0.000020 2 C -0.000015 0.000051 0.000009 3 C 0.000003 -0.000003 0.000000 4 C -0.000012 0.000042 0.000009 5 C 0.000139 -0.000032 -0.000034 6 N -0.001699 0.001703 0.000376 7 H 0.000000 -0.000003 0.000000 8 H 0.000032 -0.000043 -0.000005 9 H 0.000002 -0.000010 -0.000001 10 H 0.000002 -0.000009 -0.000001 11 H 0.000028 -0.000037 -0.000005 12 Ag 0.051229 -0.020778 -0.013963 13 Ag 0.179671 -0.028350 -0.028051 14 Ag -0.028350 -0.007604 0.012712 15 Ag -0.028051 0.012712 0.826558 Mulliken atomic spin densities: 1 1 C -0.000059 2 C 0.000133 3 C -0.000033 4 C 0.000151 5 C -0.000023 6 N 0.003066 7 H -0.000001 8 H 0.000079 9 H 0.000044 10 H 0.000043 11 H 0.000076 12 Ag 0.068217 13 Ag 0.173097 14 Ag -0.042373 15 Ag 0.797584 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.110888 2 C -0.119988 3 C 0.119757 4 C -0.117182 5 C 0.110141 6 N -0.417893 7 H 0.076661 8 H 0.073984 9 H 0.068178 10 H 0.076085 11 H 0.079834 12 Ag 0.423230 13 Ag 0.223227 14 Ag 0.032155 15 Ag 0.260923 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.184871 2 C -0.051810 3 C 0.196418 4 C -0.041097 5 C 0.189976 6 N -0.417893 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.423230 13 Ag 0.223227 14 Ag 0.032155 15 Ag 0.260923 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 10584.2180 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.3822 Y= -0.4064 Z= -12.3107 Tot= 17.4653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.7119 YY= -92.2245 ZZ= -17.8064 XY= 7.5427 XZ= -52.5668 YZ= -0.3360 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8690 YY= -37.6436 ZZ= 36.7745 XY= 7.5427 XZ= -52.5668 YZ= -0.3360 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -564.3506 YYY= 8.0122 ZZZ= 494.6601 XYY= -221.9323 XXY= 91.3897 XXZ= 41.7057 XZZ= 40.7139 YZZ= 5.6911 YYZ= 217.6988 XYZ= -83.8345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4594.3573 YYYY= -1071.9680 ZZZZ= -7511.8810 XXXY= 222.4371 XXXZ= 1890.0036 YYYX= -292.0284 YYYZ= 111.4837 ZZZX= 1645.0570 ZZZY= 72.5687 XXYY= -917.4580 XXZZ= -1147.6177 YYZZ= -1382.8571 XXYZ= -556.5395 YYXZ= 792.2209 ZZXY= 306.4383 N-N= 8.617203970418D+02 E-N=-3.536863926625D+03 KE= 4.627992746441D+02 Exact polarizability: 214.571 61.086 208.606 -46.563 -18.525 227.520 Approx polarizability: 332.322 88.356 333.200 -42.995 -20.637 307.959 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00013 -0.14606 -0.05212 -0.04872 2 C(13) 0.00005 0.05959 0.02126 0.01988 3 C(13) 0.00001 0.00963 0.00343 0.00321 4 C(13) 0.00007 0.07439 0.02654 0.02481 5 C(13) -0.00012 -0.13374 -0.04772 -0.04461 6 N(14) 0.00630 2.03660 0.72671 0.67934 7 H(1) 0.00000 0.00234 0.00084 0.00078 8 H(1) 0.00001 0.04225 0.01508 0.01409 9 H(1) 0.00002 0.08034 0.02867 0.02680 10 H(1) 0.00002 0.08066 0.02878 0.02690 11 H(1) 0.00001 0.05370 0.01916 0.01791 12 Ag(107 0.00000 -0.00081 -0.00029 -0.00027 13 Ag(107 0.00002 -0.00330 -0.00118 -0.00110 14 Ag(107 0.00000 -0.00091 -0.00032 -0.00030 15 Ag(107 0.00012 -0.02130 -0.00760 -0.00710 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000593 -0.000927 0.000334 2 Atom -0.000120 -0.000318 0.000438 3 Atom -0.000157 -0.000259 0.000416 4 Atom -0.000338 -0.000347 0.000685 5 Atom -0.000816 -0.000177 0.000993 6 Atom -0.004466 -0.003360 0.007826 7 Atom -0.000107 -0.000172 0.000279 8 Atom 0.000094 -0.000314 0.000221 9 Atom -0.000003 -0.000193 0.000196 10 Atom -0.000211 -0.000212 0.000423 11 Atom -0.000452 -0.000434 0.000887 12 Atom -0.005253 0.000513 0.004740 13 Atom -0.008421 -0.002015 0.010436 14 Atom 0.006720 0.007789 -0.014508 15 Atom 0.008526 0.009232 -0.017758 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000234 -0.000726 0.000231 2 Atom 0.000015 -0.000489 0.000118 3 Atom 0.000017 -0.000276 -0.000023 4 Atom 0.000110 -0.000230 -0.000109 5 Atom -0.000210 -0.000139 -0.000640 6 Atom 0.000263 -0.002122 0.003623 7 Atom 0.000016 -0.000181 -0.000006 8 Atom -0.000202 -0.000754 0.000301 9 Atom -0.000052 -0.000330 0.000091 10 Atom 0.000039 -0.000072 -0.000136 11 Atom 0.000109 0.000046 -0.000389 12 Atom 0.000777 0.003748 0.008867 13 Atom 0.000830 0.001587 0.011121 14 Atom 0.020816 -0.006408 -0.008271 15 Atom 0.030658 -0.010551 -0.010480 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.131 -0.047 -0.044 0.0896 0.9882 -0.1244 1 C(13) Bbb -0.0003 -0.037 -0.013 -0.012 0.6479 0.0370 0.7608 Bcc 0.0013 0.168 0.060 0.056 0.7564 -0.1487 -0.6370 Baa -0.0004 -0.060 -0.021 -0.020 0.7221 -0.5107 0.4667 2 C(13) Bbb -0.0003 -0.038 -0.014 -0.013 0.4832 0.8551 0.1881 Bcc 0.0007 0.098 0.035 0.033 -0.4951 0.0897 0.8642 Baa -0.0003 -0.037 -0.013 -0.012 0.8151 -0.4892 0.3102 3 C(13) Bbb -0.0003 -0.034 -0.012 -0.011 0.4423 0.8714 0.2121 Bcc 0.0005 0.071 0.025 0.024 -0.3740 -0.0357 0.9267 Baa -0.0005 -0.062 -0.022 -0.021 0.7553 -0.6492 0.0894 4 C(13) Bbb -0.0003 -0.039 -0.014 -0.013 0.6186 0.7513 0.2299 Bcc 0.0007 0.101 0.036 0.034 -0.2164 -0.1183 0.9691 Baa -0.0009 -0.127 -0.045 -0.042 0.8901 0.4099 0.1992 5 C(13) Bbb -0.0003 -0.044 -0.016 -0.015 -0.4553 0.8194 0.3482 Bcc 0.0013 0.171 0.061 0.057 -0.0205 -0.4006 0.9160 Baa -0.0054 -0.210 -0.075 -0.070 0.7622 -0.5831 0.2810 6 N(14) Bbb -0.0037 -0.144 -0.051 -0.048 0.6314 0.7655 -0.1241 Bcc 0.0092 0.354 0.126 0.118 -0.1428 0.2720 0.9517 Baa -0.0002 -0.101 -0.036 -0.034 0.7372 -0.6161 0.2775 7 H(1) Bbb -0.0002 -0.087 -0.031 -0.029 0.5665 0.7873 0.2434 Bcc 0.0004 0.187 0.067 0.062 -0.3684 -0.0222 0.9294 Baa -0.0006 -0.327 -0.117 -0.109 0.6725 -0.2479 0.6973 8 H(1) Bbb -0.0004 -0.212 -0.076 -0.071 0.3599 0.9329 -0.0154 Bcc 0.0010 0.539 0.192 0.180 -0.6467 0.2614 0.7166 Baa -0.0003 -0.134 -0.048 -0.045 0.7443 -0.2827 0.6050 9 H(1) Bbb -0.0002 -0.110 -0.039 -0.037 0.3200 0.9462 0.0484 Bcc 0.0005 0.244 0.087 0.081 -0.5862 0.1576 0.7947 Baa -0.0003 -0.136 -0.049 -0.045 -0.5496 0.8286 0.1068 10 H(1) Bbb -0.0002 -0.109 -0.039 -0.036 0.8273 0.5219 0.2078 Bcc 0.0005 0.246 0.088 0.082 -0.1164 -0.2026 0.9723 Baa -0.0006 -0.332 -0.118 -0.111 -0.5690 0.7919 0.2216 11 H(1) Bbb -0.0004 -0.198 -0.071 -0.066 0.8223 0.5514 0.1408 Bcc 0.0010 0.530 0.189 0.177 0.0106 -0.2623 0.9649 Baa -0.0079 0.172 0.061 0.057 0.6350 0.5315 -0.5606 12 Ag(107 Bbb -0.0045 0.098 0.035 0.033 0.7483 -0.6034 0.2756 Bcc 0.0124 -0.269 -0.096 -0.090 0.1918 0.5945 0.7809 Baa -0.0086 0.187 0.067 0.062 0.7312 0.5610 -0.3882 13 Ag(107 Bbb -0.0085 0.183 0.065 0.061 0.6786 -0.6565 0.3294 Bcc 0.0171 -0.371 -0.132 -0.124 0.0700 0.5043 0.8607 Baa -0.0173 0.375 0.134 0.125 -0.0643 0.3606 0.9305 14 Ag(107 Bbb -0.0132 0.287 0.102 0.096 0.7344 -0.6142 0.2888 Bcc 0.0305 -0.661 -0.236 -0.221 0.6757 0.7019 -0.2253 Baa -0.0218 0.473 0.169 0.158 0.7285 -0.6236 0.2834 15 Ag(107 Bbb -0.0213 0.463 0.165 0.154 -0.0478 0.3664 0.9292 Bcc 0.0432 -0.937 -0.334 -0.312 0.6833 0.6905 -0.2371 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 9 06:50:56 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 4.87152116D+00-1.59897973D-01-4.84340135D+00 Polarizability= 2.14570587D+02 6.10862096D+01 2.08605819D+02 -4.65627757D+01-1.85247544D+01 2.27520128D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099380 -0.000017374 0.000241650 2 6 0.000196100 0.000070272 -0.000219667 3 6 0.000185634 -0.000018265 -0.000029256 4 6 -0.000000901 0.000181700 0.000328479 5 6 0.000193818 -0.000088174 -0.000272983 6 7 -0.000104765 0.000271066 0.000084583 7 1 -0.000029959 -0.000257570 0.000040505 8 1 -0.000084484 -0.000177907 -0.000082425 9 1 -0.000161569 -0.000183842 0.000021570 10 1 -0.000110820 -0.000226203 -0.000072096 11 1 -0.000126360 -0.000162622 0.000084667 12 47 0.000180566 0.000046712 0.000070022 13 47 -0.000008096 -0.000648169 -0.000374697 14 47 -0.000218997 -0.000185943 0.000184583 15 47 -0.000009546 -0.000493404 -0.000004935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648169 RMS 0.000200097 Leave Link 716 at Mon Jun 9 06:50:57 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Leave Link 106 at Mon Jun 9 06:50:57 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.7363871554 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 9 06:51:00 2008, MaxMem= 6291456 cpu: 1.6 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 961 NPtTot= 163746 NUsed= 168102 NTot= 168118 NSgBfM= 160 160 160 160. Leave Link 302 at Mon Jun 9 06:51:07 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 861.7523772689 hartrees. Leave Link 303 at Mon Jun 9 06:51:07 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Leave Link 401 at Mon Jun 9 06:51:08 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168101 words used for storage of precomputed grid. IEnd= 270054 IEndB= 270054 NGot= 6291456 MDV= 6063803 LenX= 6063803 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.229554802894 DIIS: error= 8.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.229554802894 IErMin= 1 ErrMin= 8.75D-04 ErrMax= 8.75D-04 EMaxC= 1.00D-01 BMatC= 2.81D-04 BMatP= 2.81D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.112 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.79D-04 MaxDP=1.34D-02 OVMax= 3.91D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.79D-04 CP: 1.00D+00 E= -831.229691144125 Delta-E= -0.000136341232 Rises=F Damp=F DIIS: error= 8.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.229691144125 IErMin= 2 ErrMin= 8.29D-04 ErrMax= 8.29D-04 EMaxC= 1.00D-01 BMatC= 3.98D-04 BMatP= 2.81D-04 IDIUse=3 WtCom= 2.58D-01 WtEn= 7.42D-01 Coeff-Com: 0.552D+00 0.448D+00 Coeff-En: 0.348D+00 0.652D+00 Coeff: 0.401D+00 0.599D+00 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.27D-04 MaxDP=7.32D-03 DE=-1.36D-04 OVMax= 1.95D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.31D-04 CP: 1.00D+00 5.12D-01 E= -831.229869196002 Delta-E= -0.000178051877 Rises=F Damp=F DIIS: error= 5.92D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.229869196002 IErMin= 3 ErrMin= 5.92D-04 ErrMax= 5.92D-04 EMaxC= 1.00D-01 BMatC= 1.75D-04 BMatP= 2.81D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.92D-03 Coeff-Com: 0.224D+00 0.366D+00 0.410D+00 Coeff-En: 0.000D+00 0.169D+00 0.831D+00 Coeff: 0.223D+00 0.364D+00 0.413D+00 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=6.07D-05 MaxDP=1.71D-03 DE=-1.78D-04 OVMax= 4.44D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.16D-05 CP: 1.00D+00 5.98D-01 6.91D-01 E= -831.229922720734 Delta-E= -0.000053524732 Rises=F Damp=F DIIS: error= 9.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.229922720734 IErMin= 4 ErrMin= 9.06D-05 ErrMax= 9.06D-05 EMaxC= 1.00D-01 BMatC= 2.77D-06 BMatP= 1.75D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.551D-01 0.926D-01 0.154D+00 0.698D+00 Coeff: 0.551D-01 0.926D-01 0.154D+00 0.698D+00 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=2.39D-04 DE=-5.35D-05 OVMax= 8.16D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 6.00D-01 7.02D-01 8.60D-01 E= -831.229923374468 Delta-E= -0.000000653734 Rises=F Damp=F DIIS: error= 4.18D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.229923374468 IErMin= 5 ErrMin= 4.18D-05 ErrMax= 4.18D-05 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 2.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-04-0.145D-02 0.316D-01 0.449D+00 0.520D+00 Coeff: 0.166D-04-0.145D-02 0.316D-01 0.449D+00 0.520D+00 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=6.07D-06 MaxDP=1.49D-04 DE=-6.54D-07 OVMax= 2.27D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.52D-06 CP: 1.00D+00 5.96D-01 7.15D-01 9.33D-01 7.76D-01 E= -831.229923789054 Delta-E= -0.000000414586 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.229923789054 IErMin= 6 ErrMin= 1.46D-05 ErrMax= 1.46D-05 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 1.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.687D-02-0.160D-01-0.786D-02 0.133D+00 0.272D+00 0.626D+00 Coeff: -0.687D-02-0.160D-01-0.786D-02 0.133D+00 0.272D+00 0.626D+00 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=6.04D-05 DE=-4.15D-07 OVMax= 1.04D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 1.00D+00 5.95D-01 7.20D-01 9.56D-01 8.33D-01 CP: 9.08D-01 E= -831.229923822059 Delta-E= -0.000000033005 Rises=F Damp=F DIIS: error= 8.00D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.229923822059 IErMin= 7 ErrMin= 8.00D-06 ErrMax= 8.00D-06 EMaxC= 1.00D-01 BMatC= 3.51D-08 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-02-0.101D-01-0.957D-02 0.209D-01 0.999D-01 0.408D+00 Coeff-Com: 0.495D+00 Coeff: -0.390D-02-0.101D-01-0.957D-02 0.209D-01 0.999D-01 0.408D+00 Coeff: 0.495D+00 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=9.16D-07 MaxDP=2.85D-05 DE=-3.30D-08 OVMax= 6.62D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.89D-07 CP: 1.00D+00 5.95D-01 7.22D-01 9.59D-01 8.45D-01 CP: 9.32D-01 7.77D-01 E= -831.229923832717 Delta-E= -0.000000010658 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.229923832717 IErMin= 8 ErrMin= 1.93D-06 ErrMax= 1.93D-06 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 3.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-03-0.153D-02-0.260D-02-0.172D-01-0.816D-02 0.642D-01 Coeff-Com: 0.235D+00 0.731D+00 Coeff: -0.511D-03-0.153D-02-0.260D-02-0.172D-01-0.816D-02 0.642D-01 Coeff: 0.235D+00 0.731D+00 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=3.86D-07 MaxDP=1.15D-05 DE=-1.07D-08 OVMax= 2.53D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.66D-07 CP: 1.00D+00 5.95D-01 7.23D-01 9.61D-01 8.49D-01 CP: 9.60D-01 9.03D-01 1.06D+00 E= -831.229923833672 Delta-E= -0.000000000955 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.229923833672 IErMin= 9 ErrMin= 1.29D-06 ErrMax= 1.29D-06 EMaxC= 1.00D-01 BMatC= 5.95D-10 BMatP= 2.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-03 0.704D-03 0.377D-03-0.105D-01-0.200D-01-0.370D-01 Coeff-Com: 0.466D-01 0.420D+00 0.600D+00 Coeff: 0.252D-03 0.704D-03 0.377D-03-0.105D-01-0.200D-01-0.370D-01 Coeff: 0.466D-01 0.420D+00 0.600D+00 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=7.04D-06 DE=-9.55D-10 OVMax= 1.68D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 5.95D-01 7.22D-01 9.61D-01 8.55D-01 CP: 9.74D-01 9.28D-01 1.09D+00 7.58D-01 E= -831.229923834060 Delta-E= -0.000000000388 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.229923834060 IErMin=10 ErrMin= 1.70D-07 ErrMax= 1.70D-07 EMaxC= 1.00D-01 BMatC= 2.03D-11 BMatP= 5.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.867D-04 0.247D-03 0.328D-03-0.749D-03-0.365D-02-0.113D-01 Coeff-Com: -0.116D-01 0.154D-01 0.157D+00 0.854D+00 Coeff: 0.867D-04 0.247D-03 0.328D-03-0.749D-03-0.365D-02-0.113D-01 Coeff: -0.116D-01 0.154D-01 0.157D+00 0.854D+00 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=5.20D-08 MaxDP=1.89D-06 DE=-3.88D-10 OVMax= 4.07D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.55D-08 CP: 1.00D+00 5.95D-01 7.22D-01 9.61D-01 8.55D-01 CP: 9.77D-01 9.40D-01 1.11D+00 8.24D-01 1.01D+00 E= -831.229923834219 Delta-E= -0.000000000160 Rises=F Damp=F DIIS: error= 9.38D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -831.229923834219 IErMin=11 ErrMin= 9.38D-08 ErrMax= 9.38D-08 EMaxC= 1.00D-01 BMatC= 3.22D-12 BMatP= 2.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-04 0.350D-04 0.101D-03 0.998D-03 0.832D-03-0.109D-02 Coeff-Com: -0.106D-01-0.382D-01-0.213D-02 0.311D+00 0.739D+00 Coeff: 0.129D-04 0.350D-04 0.101D-03 0.998D-03 0.832D-03-0.109D-02 Coeff: -0.106D-01-0.382D-01-0.213D-02 0.311D+00 0.739D+00 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=6.47D-07 DE=-1.60D-10 OVMax= 2.16D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 5.95D-01 7.22D-01 9.61D-01 8.55D-01 CP: 9.78D-01 9.41D-01 1.12D+00 8.39D-01 1.11D+00 CP: 1.09D+00 E= -831.229923833472 Delta-E= 0.000000000748 Rises=F Damp=F DIIS: error= 6.58D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -831.229923834219 IErMin=12 ErrMin= 6.58D-08 ErrMax= 6.58D-08 EMaxC= 1.00D-01 BMatC= 8.28D-13 BMatP= 3.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-04-0.457D-04-0.364D-04 0.644D-03 0.128D-02 0.214D-02 Coeff-Com: -0.180D-02-0.205D-01-0.371D-01-0.728D-01 0.293D+00 0.836D+00 Coeff: -0.160D-04-0.457D-04-0.364D-04 0.644D-03 0.128D-02 0.214D-02 Coeff: -0.180D-02-0.205D-01-0.371D-01-0.728D-01 0.293D+00 0.836D+00 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=2.69D-07 DE= 7.48D-10 OVMax= 9.27D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 5.81D-09 CP: 1.00D+00 5.95D-01 7.22D-01 9.61D-01 8.55D-01 CP: 9.78D-01 9.42D-01 1.12D+00 8.46D-01 1.16D+00 CP: 1.24D+00 1.27D+00 E= -831.229923834228 Delta-E= -0.000000000756 Rises=F Damp=F DIIS: error= 3.89D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -831.229923834228 IErMin=13 ErrMin= 3.89D-08 ErrMax= 3.89D-08 EMaxC= 1.00D-01 BMatC= 1.94D-13 BMatP= 8.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.662D-05-0.188D-04-0.264D-04-0.535D-04 0.942D-04 0.697D-03 Coeff-Com: 0.178D-02 0.273D-02-0.726D-02-0.869D-01-0.661D-01 0.215D+00 Coeff-Com: 0.940D+00 Coeff: -0.662D-05-0.188D-04-0.264D-04-0.535D-04 0.942D-04 0.697D-03 Coeff: 0.178D-02 0.273D-02-0.726D-02-0.869D-01-0.661D-01 0.215D+00 Coeff: 0.940D+00 Gap= 0.114 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=5.79D-09 MaxDP=1.93D-07 DE=-7.56D-10 OVMax= 4.16D-07 SCF Done: E(UB+HF-LYP) = -831.229923834 A.U. after 13 cycles Convg = 0.5795D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627967093200D+02 PE=-3.537002307032D+03 EE= 1.381223296609D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Mon Jun 9 07:00:14 2008, MaxMem= 6291456 cpu: 544.4 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 59 NBE= 58 NFC= 0 NFV= 0 NROrb= 152 NOA= 59 NOB= 58 NVA= 93 NVB= 94 **** Warning!!: The smallest beta delta epsilon is 0.90431128D-01 Leave Link 801 at Mon Jun 9 07:00:15 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 15. Will process 16 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 9 07:00:26 2008, MaxMem= 6291456 cpu: 11.4 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 15. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 9 07:00:27 2008, MaxMem= 6291456 cpu: 0.5 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 15. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291364. G2DrvN: will do 6 centers at a time, making 3 passes doing MaxLOS=2. G2DrvN: IPasSy=1 do centers 0 through 5. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. G2DrvN: IPasSy=1 do centers 6 through 11. G2DrvN: IPasSy=1 do centers 12 through 15. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 9 07:24:16 2008, MaxMem= 6291456 cpu: 1424.5 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291364 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 5.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 49 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.211181D+03 2 0.581818D+02 0.206051D+03 3 -0.438425D+02 -0.145471D+02 0.227054D+03 Isotropic polarizability for W= 0.000000 214.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 9 07:35:06 2008, MaxMem= 6291456 cpu: 647.5 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.50354 -10.37307 -10.37174 -10.34595 -10.33874 Alpha occ. eigenvalues -- -10.33717 -3.74254 -3.74148 -3.73888 -3.73830 Alpha occ. eigenvalues -- -2.38476 -2.38331 -2.38098 -2.38074 -2.38066 Alpha occ. eigenvalues -- -2.37922 -2.37802 -2.37754 -2.37736 -2.37641 Alpha occ. eigenvalues -- -2.37615 -2.37430 -1.09484 -0.94005 -0.90475 Alpha occ. eigenvalues -- -0.77175 -0.76516 -0.66812 -0.62117 -0.60310 Alpha occ. eigenvalues -- -0.57099 -0.55566 -0.54205 -0.51253 -0.50168 Alpha occ. eigenvalues -- -0.49877 -0.49103 -0.48982 -0.48235 -0.47762 Alpha occ. eigenvalues -- -0.47584 -0.47251 -0.47229 -0.47089 -0.47025 Alpha occ. eigenvalues -- -0.46910 -0.46745 -0.45722 -0.45585 -0.45470 Alpha occ. eigenvalues -- -0.45239 -0.44893 -0.44632 -0.43981 -0.41997 Alpha occ. eigenvalues -- -0.40540 -0.40087 -0.37052 -0.32489 Alpha virt. eigenvalues -- -0.21117 -0.19050 -0.17292 -0.15946 -0.15026 Alpha virt. eigenvalues -- -0.13430 -0.12438 -0.11871 -0.09311 -0.08432 Alpha virt. eigenvalues -- -0.07967 -0.05748 -0.05707 -0.05307 -0.03749 Alpha virt. eigenvalues -- -0.03021 -0.02048 -0.01324 -0.00781 0.00091 Alpha virt. eigenvalues -- 0.00332 0.00978 0.01245 0.02130 0.02605 Alpha virt. eigenvalues -- 0.04092 0.04398 0.05101 0.05446 0.07162 Alpha virt. eigenvalues -- 0.08059 0.09837 0.12281 0.13052 0.14200 Alpha virt. eigenvalues -- 0.15803 0.18130 0.19459 0.20848 0.21257 Alpha virt. eigenvalues -- 0.22885 0.25002 0.26084 0.27252 0.28042 Alpha virt. eigenvalues -- 0.29267 0.30428 0.30854 0.33839 0.34207 Alpha virt. eigenvalues -- 0.36760 0.37537 0.39037 0.40206 0.43523 Alpha virt. eigenvalues -- 0.43760 0.44348 0.45388 0.46443 0.47513 Alpha virt. eigenvalues -- 0.50077 0.50271 0.51859 0.53323 0.53534 Alpha virt. eigenvalues -- 0.54561 0.57615 0.58269 0.58431 0.59872 Alpha virt. eigenvalues -- 0.61939 0.63826 0.68518 0.68735 0.71855 Alpha virt. eigenvalues -- 0.73393 0.81991 0.86087 0.90635 0.94310 Alpha virt. eigenvalues -- 0.96812 0.97786 0.99632 1.03730 1.07929 Alpha virt. eigenvalues -- 1.09836 1.17543 1.27733 1.35931 1.52950 Alpha virt. eigenvalues -- 1.55842 1.60963 2.41022 Beta occ. eigenvalues -- -14.50345 -10.37306 -10.37174 -10.34595 -10.33873 Beta occ. eigenvalues -- -10.33717 -3.74127 -3.74117 -3.73870 -3.73818 Beta occ. eigenvalues -- -2.38371 -2.38266 -2.38073 -2.38028 -2.38020 Beta occ. eigenvalues -- -2.37901 -2.37793 -2.37728 -2.37707 -2.37637 Beta occ. eigenvalues -- -2.37625 -2.37441 -1.09474 -0.94002 -0.90474 Beta occ. eigenvalues -- -0.77172 -0.76512 -0.66806 -0.62114 -0.60309 Beta occ. eigenvalues -- -0.57098 -0.55539 -0.54196 -0.51024 -0.50166 Beta occ. eigenvalues -- -0.49733 -0.48964 -0.48814 -0.47996 -0.47569 Beta occ. eigenvalues -- -0.47500 -0.47098 -0.46961 -0.46911 -0.46675 Beta occ. eigenvalues -- -0.46610 -0.46598 -0.45668 -0.45526 -0.45428 Beta occ. eigenvalues -- -0.45200 -0.44817 -0.44455 -0.43899 -0.41972 Beta occ. eigenvalues -- -0.40477 -0.40087 -0.36160 Beta virt. eigenvalues -- -0.27117 -0.20571 -0.18443 -0.17240 -0.15617 Beta virt. eigenvalues -- -0.15026 -0.12603 -0.11608 -0.10939 -0.08996 Beta virt. eigenvalues -- -0.08382 -0.07825 -0.05644 -0.05552 -0.05165 Beta virt. eigenvalues -- -0.03514 -0.02900 -0.01944 -0.01202 -0.00691 Beta virt. eigenvalues -- 0.00328 0.00535 0.01208 0.01628 0.02468 Beta virt. eigenvalues -- 0.02726 0.04390 0.04466 0.05472 0.05573 Beta virt. eigenvalues -- 0.07202 0.08295 0.09834 0.12289 0.13220 Beta virt. eigenvalues -- 0.14223 0.15870 0.18140 0.19733 0.20882 Beta virt. eigenvalues -- 0.21263 0.22885 0.25007 0.26120 0.27266 Beta virt. eigenvalues -- 0.28046 0.29270 0.30442 0.30941 0.33860 Beta virt. eigenvalues -- 0.34223 0.37459 0.37639 0.39342 0.40593 Beta virt. eigenvalues -- 0.44320 0.44461 0.45185 0.45558 0.46844 Beta virt. eigenvalues -- 0.47852 0.50302 0.50909 0.51974 0.53511 Beta virt. eigenvalues -- 0.53760 0.54932 0.57632 0.58434 0.58619 Beta virt. eigenvalues -- 0.60084 0.62125 0.64142 0.68790 0.68855 Beta virt. eigenvalues -- 0.72240 0.73762 0.82135 0.86189 0.90892 Beta virt. eigenvalues -- 0.94311 0.96837 0.97786 0.99632 1.03737 Beta virt. eigenvalues -- 1.07929 1.09859 1.17790 1.27733 1.35985 Beta virt. eigenvalues -- 1.53182 1.55880 1.61206 2.41131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.215835 0.472713 -0.071361 -0.023945 -0.171847 0.417069 2 C 0.472713 5.023803 0.518656 -0.050814 -0.023643 -0.046172 3 C -0.071361 0.518656 4.980352 0.518244 -0.072359 -0.031351 4 C -0.023945 -0.050814 0.518244 5.031342 0.473165 -0.046855 5 C -0.171847 -0.023643 -0.072359 0.473165 5.219644 0.419277 6 N 0.417069 -0.046172 -0.031351 -0.046855 0.419277 6.469939 7 H 0.004297 -0.024780 0.331733 -0.025766 0.004253 -0.000171 8 H 0.334415 -0.032510 0.005430 -0.000700 0.003899 -0.027143 9 H -0.021609 0.324073 -0.015991 0.004115 0.000690 0.003254 10 H 0.000667 0.004156 -0.015350 0.322422 -0.022133 0.003339 11 H 0.004003 -0.000752 0.005397 -0.033455 0.333101 -0.026863 12 Ag -0.005541 0.000909 -0.003231 0.000854 -0.005608 0.118170 13 Ag -0.000070 -0.000053 -0.000035 -0.000061 -0.000162 -0.004045 14 Ag 0.000231 0.000011 0.000053 0.000026 0.000194 -0.000656 15 Ag 0.000078 -0.000009 0.000000 -0.000012 0.000070 -0.000037 7 8 9 10 11 12 1 C 0.004297 0.334415 -0.021609 0.000667 0.004003 -0.005541 2 C -0.024780 -0.032510 0.324073 0.004156 -0.000752 0.000909 3 C 0.331733 0.005430 -0.015991 -0.015350 0.005397 -0.003231 4 C -0.025766 -0.000700 0.004115 0.322422 -0.033455 0.000854 5 C 0.004253 0.003899 0.000690 -0.022133 0.333101 -0.005608 6 N -0.000171 -0.027143 0.003254 0.003339 -0.026863 0.118170 7 H 0.446743 -0.000058 -0.001907 -0.001879 -0.000060 0.000239 8 H -0.000058 0.460044 0.000511 0.000002 -0.000113 0.000874 9 H -0.001907 0.000511 0.443986 -0.000081 0.000002 0.000723 10 H -0.001879 0.000002 -0.000081 0.453332 0.000655 0.000778 11 H -0.000060 -0.000113 0.000002 0.000655 0.468357 0.001220 12 Ag 0.000239 0.000874 0.000723 0.000778 0.001220 18.420625 13 Ag -0.000002 -0.000058 0.000021 0.000025 -0.000013 0.157601 14 Ag -0.000023 0.000503 0.000036 0.000034 0.000541 0.081167 15 Ag 0.000000 0.000041 0.000000 0.000001 0.000054 -0.005021 13 14 15 1 C -0.000070 0.000231 0.000078 2 C -0.000053 0.000011 -0.000009 3 C -0.000035 0.000053 0.000000 4 C -0.000061 0.000026 -0.000012 5 C -0.000162 0.000194 0.000070 6 N -0.004045 -0.000656 -0.000037 7 H -0.000002 -0.000023 0.000000 8 H -0.000058 0.000503 0.000041 9 H 0.000021 0.000036 0.000000 10 H 0.000025 0.000034 0.000001 11 H -0.000013 0.000541 0.000054 12 Ag 0.157601 0.081167 -0.005021 13 Ag 18.600657 0.114288 -0.020727 14 Ag 0.114288 18.472438 0.087532 15 Ag -0.020727 0.087532 18.811349 Mulliken atomic charges: 1 1 C -0.154935 2 C -0.165586 3 C -0.150187 4 C -0.168560 5 C -0.158541 6 N -0.247754 7 H 0.267382 8 H 0.254863 9 H 0.262176 10 H 0.254034 11 H 0.247928 12 Ag 0.236242 13 Ag 0.152634 14 Ag 0.243624 15 Ag 0.126679 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.099928 2 C 0.096589 3 C 0.117196 4 C 0.085474 5 C 0.089387 6 N -0.247754 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.236242 13 Ag 0.152634 14 Ag 0.243624 15 Ag 0.126679 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000172 0.000056 0.000033 -0.000025 0.000225 -0.000470 2 C 0.000056 0.000068 -0.000089 0.000022 -0.000032 0.000012 3 C 0.000033 -0.000089 0.000284 -0.000084 0.000036 -0.000029 4 C -0.000025 0.000022 -0.000084 0.000075 0.000051 0.000006 5 C 0.000225 -0.000032 0.000036 0.000051 0.000167 -0.000508 6 N -0.000470 0.000012 -0.000029 0.000006 -0.000508 0.008021 7 H -0.000008 0.000020 -0.000049 0.000019 -0.000008 0.000005 8 H -0.000014 0.000000 0.000000 0.000000 0.000003 -0.000015 9 H -0.000036 0.000018 -0.000016 0.000004 -0.000005 0.000012 10 H -0.000005 0.000004 -0.000015 0.000017 -0.000035 0.000011 11 H 0.000002 0.000001 0.000000 0.000000 -0.000010 -0.000020 12 Ag 0.000021 -0.000076 0.000031 -0.000072 0.000096 -0.005100 13 Ag 0.000114 -0.000013 0.000004 -0.000014 0.000119 -0.001701 14 Ag -0.000007 0.000049 -0.000003 0.000048 -0.000018 0.001763 15 Ag -0.000020 0.000008 0.000000 0.000009 -0.000030 0.000358 7 8 9 10 11 12 1 C -0.000008 -0.000014 -0.000036 -0.000005 0.000002 0.000021 2 C 0.000020 0.000000 0.000018 0.000004 0.000001 -0.000076 3 C -0.000049 0.000000 -0.000016 -0.000015 0.000000 0.000031 4 C 0.000019 0.000000 0.000004 0.000017 0.000000 -0.000072 5 C -0.000008 0.000003 -0.000005 -0.000035 -0.000010 0.000096 6 N 0.000005 -0.000015 0.000012 0.000011 -0.000020 -0.005100 7 H 0.000010 0.000000 0.000003 0.000003 0.000000 0.000000 8 H 0.000000 0.000023 0.000001 0.000000 0.000000 0.000072 9 H 0.000003 0.000001 0.000057 0.000000 0.000000 0.000008 10 H 0.000003 0.000000 0.000000 0.000057 0.000001 0.000007 11 H 0.000000 0.000000 0.000000 0.000001 0.000028 0.000077 12 Ag 0.000000 0.000072 0.000008 0.000007 0.000077 0.050616 13 Ag 0.000000 0.000028 0.000002 0.000002 0.000031 0.050273 14 Ag -0.000003 -0.000035 -0.000009 -0.000009 -0.000041 -0.024517 15 Ag 0.000000 -0.000004 -0.000001 -0.000001 -0.000005 -0.012628 13 14 15 1 C 0.000114 -0.000007 -0.000020 2 C -0.000013 0.000049 0.000008 3 C 0.000004 -0.000003 0.000000 4 C -0.000014 0.000048 0.000009 5 C 0.000119 -0.000018 -0.000030 6 N -0.001701 0.001763 0.000358 7 H 0.000000 -0.000003 0.000000 8 H 0.000028 -0.000035 -0.000004 9 H 0.000002 -0.000009 -0.000001 10 H 0.000002 -0.000009 -0.000001 11 H 0.000031 -0.000041 -0.000005 12 Ag 0.050273 -0.024517 -0.012628 13 Ag 0.190495 -0.038303 -0.028711 14 Ag -0.038303 0.016525 0.038140 15 Ag -0.028711 0.038140 0.775339 Mulliken atomic spin densities: 1 1 C 0.000038 2 C 0.000048 3 C 0.000102 4 C 0.000057 5 C 0.000053 6 N 0.002347 7 H -0.000008 8 H 0.000059 9 H 0.000038 10 H 0.000038 11 H 0.000064 12 Ag 0.058807 13 Ag 0.172324 14 Ag -0.006421 15 Ag 0.772453 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.112006 2 C -0.116890 3 C 0.120203 4 C -0.119734 5 C 0.107945 6 N -0.418064 7 H 0.079080 8 H 0.079065 9 H 0.077244 10 H 0.069013 11 H 0.072607 12 Ag 0.417665 13 Ag 0.142579 14 Ag 0.067718 15 Ag 0.309564 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.191071 2 C -0.039645 3 C 0.199283 4 C -0.050722 5 C 0.180552 6 N -0.418064 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.417665 13 Ag 0.142579 14 Ag 0.067718 15 Ag 0.309564 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 10579.2679 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.9539 Y= 1.5836 Z= -12.4691 Tot= 18.0496 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7241 YY= -91.9110 ZZ= -16.4496 XY= 13.8113 XZ= -57.1358 YZ= -8.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6375 YY= -39.5494 ZZ= 35.9119 XY= 13.8113 XZ= -57.1358 YZ= -8.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -530.9832 YYY= 24.1039 ZZZ= 483.4750 XYY= -213.6313 XXY= 119.9069 XXZ= 10.7986 XZZ= 66.3330 YZZ= 49.7522 YYZ= 214.1471 XYZ= -113.7257 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4377.5577 YYYY= -1063.4735 ZZZZ= -7429.2560 XXXY= 370.4644 XXXZ= 1694.5225 YYYX= -233.2717 YYYZ= 35.9924 ZZZX= 1483.4240 ZZZY= -165.6648 XXYY= -857.1354 XXZZ= -971.2313 YYZZ= -1356.5683 XXYZ= -700.5996 YYXZ= 739.8698 ZZXY= 473.2588 N-N= 8.617523772689D+02 E-N=-3.537002308872D+03 KE= 4.627967093200D+02 Exact polarizability: 211.181 58.182 206.051 -43.843 -14.547 227.054 Approx polarizability: 325.138 81.539 327.210 -38.586 -14.344 308.200 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00009 -0.09892 -0.03530 -0.03300 2 C(13) 0.00003 0.03453 0.01232 0.01152 3 C(13) 0.00003 0.03132 0.01117 0.01045 4 C(13) 0.00004 0.04485 0.01600 0.01496 5 C(13) -0.00008 -0.09014 -0.03217 -0.03007 6 N(14) 0.00514 1.66195 0.59303 0.55437 7 H(1) 0.00000 -0.00761 -0.00272 -0.00254 8 H(1) 0.00001 0.02656 0.00948 0.00886 9 H(1) 0.00001 0.06705 0.02392 0.02236 10 H(1) 0.00002 0.06782 0.02420 0.02262 11 H(1) 0.00001 0.03193 0.01139 0.01065 12 Ag(107 0.00000 -0.00064 -0.00023 -0.00021 13 Ag(107 0.00002 -0.00326 -0.00116 -0.00109 14 Ag(107 0.00001 -0.00180 -0.00064 -0.00060 15 Ag(107 0.00011 -0.02083 -0.00743 -0.00695 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000575 -0.000862 0.000288 2 Atom -0.000108 -0.000327 0.000435 3 Atom -0.000144 -0.000195 0.000339 4 Atom -0.000311 -0.000350 0.000661 5 Atom -0.000816 -0.000046 0.000862 6 Atom -0.003745 -0.002653 0.006397 7 Atom -0.000109 -0.000174 0.000283 8 Atom 0.000100 -0.000307 0.000207 9 Atom -0.000004 -0.000193 0.000197 10 Atom -0.000210 -0.000211 0.000421 11 Atom -0.000441 -0.000422 0.000863 12 Atom -0.004942 0.001217 0.003725 13 Atom -0.007665 -0.002711 0.010376 14 Atom 0.008112 0.006939 -0.015051 15 Atom 0.009604 0.010514 -0.020117 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000056 -0.000700 0.000203 2 Atom -0.000020 -0.000466 0.000105 3 Atom 0.000119 -0.000277 -0.000024 4 Atom 0.000068 -0.000231 -0.000113 5 Atom -0.000086 -0.000205 -0.000596 6 Atom 0.000229 -0.001581 0.003239 7 Atom 0.000019 -0.000186 -0.000004 8 Atom -0.000176 -0.000736 0.000279 9 Atom -0.000047 -0.000325 0.000087 10 Atom 0.000041 -0.000082 -0.000131 11 Atom 0.000125 0.000014 -0.000383 12 Atom 0.001217 0.003733 0.008605 13 Atom -0.000543 0.000768 0.009203 14 Atom 0.021562 -0.006965 -0.008544 15 Atom 0.034857 -0.012233 -0.012204 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0009 -0.121 -0.043 -0.040 -0.0582 0.9779 -0.2010 1 C(13) Bbb -0.0003 -0.035 -0.012 -0.012 0.6384 0.1912 0.7456 Bcc 0.0012 0.156 0.056 0.052 0.7675 -0.0849 -0.6354 Baa -0.0004 -0.053 -0.019 -0.018 0.7260 -0.5016 0.4705 2 C(13) Bbb -0.0003 -0.042 -0.015 -0.014 0.4791 0.8597 0.1773 Bcc 0.0007 0.096 0.034 0.032 -0.4934 0.0967 0.8644 Baa -0.0003 -0.046 -0.016 -0.015 0.7631 -0.5773 0.2905 3 C(13) Bbb -0.0001 -0.018 -0.006 -0.006 0.4876 0.8093 0.3275 Bcc 0.0005 0.063 0.023 0.021 -0.4242 -0.1083 0.8991 Baa -0.0004 -0.054 -0.019 -0.018 -0.7014 0.7086 -0.0769 4 C(13) Bbb -0.0003 -0.043 -0.015 -0.014 0.6770 0.6962 0.2387 Bcc 0.0007 0.098 0.035 0.033 -0.2227 -0.1154 0.9680 Baa -0.0009 -0.118 -0.042 -0.039 0.9520 0.2371 0.1935 5 C(13) Bbb -0.0003 -0.039 -0.014 -0.013 -0.2969 0.8685 0.3969 Bcc 0.0012 0.157 0.056 0.052 -0.0739 -0.4354 0.8972 Baa -0.0045 -0.174 -0.062 -0.058 0.7578 -0.5874 0.2842 6 N(14) Bbb -0.0031 -0.120 -0.043 -0.040 0.6403 0.7533 -0.1503 Bcc 0.0076 0.294 0.105 0.098 -0.1258 0.2958 0.9469 Baa -0.0002 -0.105 -0.037 -0.035 0.7413 -0.6089 0.2824 7 H(1) Bbb -0.0002 -0.086 -0.031 -0.029 0.5600 0.7930 0.2398 Bcc 0.0004 0.191 0.068 0.064 -0.3700 -0.0196 0.9288 Baa -0.0006 -0.321 -0.115 -0.107 0.6658 -0.2641 0.6978 8 H(1) Bbb -0.0004 -0.199 -0.071 -0.066 0.3607 0.9326 0.0089 Bcc 0.0010 0.520 0.185 0.173 -0.6532 0.2458 0.7162 Baa -0.0002 -0.133 -0.047 -0.044 0.7347 -0.3193 0.5986 9 H(1) Bbb -0.0002 -0.109 -0.039 -0.036 0.3447 0.9356 0.0760 Bcc 0.0005 0.241 0.086 0.081 -0.5843 0.1505 0.7974 Baa -0.0003 -0.136 -0.048 -0.045 -0.5836 0.8075 0.0854 10 H(1) Bbb -0.0002 -0.109 -0.039 -0.036 0.8013 0.5557 0.2218 Bcc 0.0005 0.245 0.087 0.082 -0.1316 -0.1979 0.9713 Baa -0.0006 -0.329 -0.117 -0.110 -0.5811 0.7865 0.2091 11 H(1) Bbb -0.0004 -0.188 -0.067 -0.063 0.8137 0.5569 0.1664 Bcc 0.0010 0.517 0.184 0.172 -0.0144 -0.2668 0.9636 Baa -0.0075 0.162 0.058 0.054 0.6326 0.4981 -0.5931 12 Ag(107 Bbb -0.0045 0.097 0.035 0.032 0.7452 -0.6001 0.2908 Bcc 0.0119 -0.259 -0.093 -0.086 0.2110 0.6259 0.7508 Baa -0.0084 0.182 0.065 0.061 0.7506 0.5807 -0.3152 13 Ag(107 Bbb -0.0067 0.146 0.052 0.049 -0.6605 0.6732 -0.3326 Bcc 0.0151 -0.328 -0.117 -0.110 0.0190 0.4578 0.8888 Baa -0.0180 0.391 0.139 0.130 -0.0525 0.3639 0.9299 14 Ag(107 Bbb -0.0137 0.296 0.106 0.099 0.7187 -0.6327 0.2882 Bcc 0.0317 -0.687 -0.245 -0.229 0.6933 0.6835 -0.2284 Baa -0.0248 0.539 0.192 0.180 0.7298 -0.6203 0.2875 15 Ag(107 Bbb -0.0244 0.529 0.189 0.176 -0.0484 0.3725 0.9268 Bcc 0.0492 -1.068 -0.381 -0.356 0.6819 0.6903 -0.2418 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 9 07:35:09 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 5.09644612D+00 6.23016776D-01-4.90571994D+00 Polarizability= 2.11181011D+02 5.81818376D+01 2.06051465D+02 -4.38425268D+01-1.45471016D+01 2.27054491D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102657 0.000032720 -0.000230107 2 6 -0.000164616 -0.000060959 0.000250272 3 6 -0.000179960 0.000030142 0.000039193 4 6 0.000021574 -0.000205894 -0.000337757 5 6 -0.000218367 0.000102981 0.000246505 6 7 0.000123998 -0.000296974 -0.000072997 7 1 0.000060118 0.000254140 -0.000029465 8 1 0.000074072 0.000190508 0.000096950 9 1 0.000167191 0.000199098 -0.000013266 10 1 0.000132746 0.000216173 0.000069583 11 1 0.000136672 0.000141641 -0.000087514 12 47 -0.000210452 -0.000045802 -0.000027239 13 47 -0.000065741 0.000515195 0.000338581 14 47 0.000241311 0.000247113 -0.000225386 15 47 -0.000015888 0.000569643 -0.000017355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569643 RMS 0.000200444 Leave Link 716 at Mon Jun 9 07:35:09 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Leave Link 106 at Mon Jun 9 07:35:09 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.7363871554 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 9 07:35:12 2008, MaxMem= 6291456 cpu: 1.6 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 961 NPtTot= 163746 NUsed= 168102 NTot= 168118 NSgBfM= 160 160 160 160. Leave Link 302 at Mon Jun 9 07:35:19 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 860.6538017598 hartrees. Leave Link 303 at Mon Jun 9 07:35:19 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Leave Link 401 at Mon Jun 9 07:35:20 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168101 words used for storage of precomputed grid. IEnd= 270054 IEndB= 270054 NGot= 6291456 MDV= 6063803 LenX= 6063803 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.238330066052 DIIS: error= 1.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.238330066052 IErMin= 1 ErrMin= 1.06D-03 ErrMax= 1.06D-03 EMaxC= 1.00D-01 BMatC= 3.25D-04 BMatP= 3.25D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.115 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 GapD= 0.090 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.70D-04 MaxDP=6.59D-03 OVMax= 2.57D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.85D-04 CP: 1.00D+00 E= -831.238529993413 Delta-E= -0.000199927361 Rises=F Damp=T DIIS: error= 2.82D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.238529993413 IErMin= 2 ErrMin= 2.82D-04 ErrMax= 2.82D-04 EMaxC= 1.00D-01 BMatC= 7.83D-05 BMatP= 3.25D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03 Coeff-Com: 0.191D-01 0.981D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.190D-01 0.981D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=2.65D-03 DE=-2.00D-04 OVMax= 6.48D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.02D-04 CP: 1.00D+00 1.56D+00 E= -831.238717550986 Delta-E= -0.000187557573 Rises=F Damp=F DIIS: error= 4.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.238717550986 IErMin= 2 ErrMin= 2.82D-04 ErrMax= 4.13D-04 EMaxC= 1.00D-01 BMatC= 6.02D-05 BMatP= 7.83D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.13D-03 Coeff-Com: -0.123D+00 0.547D+00 0.575D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.122D+00 0.545D+00 0.577D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=4.04D-05 MaxDP=9.83D-04 DE=-1.88D-04 OVMax= 1.77D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.00D-05 CP: 1.00D+00 1.54D+00 9.85D-01 E= -831.238731400826 Delta-E= -0.000013849841 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.238731400826 IErMin= 4 ErrMin= 1.45D-04 ErrMax= 1.45D-04 EMaxC= 1.00D-01 BMatC= 9.50D-06 BMatP= 6.02D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.473D-01 0.189D+00 0.313D+00 0.546D+00 Coeff-En: 0.000D+00 0.000D+00 0.129D+00 0.871D+00 Coeff: -0.473D-01 0.188D+00 0.313D+00 0.546D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=5.58D-04 DE=-1.38D-05 OVMax= 1.31D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.48D-05 CP: 1.00D+00 1.55D+00 9.57D-01 7.00D-01 E= -831.238733936385 Delta-E= -0.000002535559 Rises=F Damp=F DIIS: error= 6.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.238733936385 IErMin= 5 ErrMin= 6.44D-05 ErrMax= 6.44D-05 EMaxC= 1.00D-01 BMatC= 2.91D-06 BMatP= 9.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-01 0.295D-01 0.106D+00 0.380D+00 0.496D+00 Coeff: -0.112D-01 0.295D-01 0.106D+00 0.380D+00 0.496D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=6.28D-06 MaxDP=2.24D-04 DE=-2.54D-06 OVMax= 2.23D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.82D-06 CP: 1.00D+00 1.55D+00 9.68D-01 7.32D-01 7.55D-01 E= -831.238734660328 Delta-E= -0.000000723943 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.238734660328 IErMin= 6 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 6.27D-08 BMatP= 2.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-02-0.845D-02 0.680D-02 0.109D+00 0.170D+00 0.721D+00 Coeff: 0.127D-02-0.845D-02 0.680D-02 0.109D+00 0.170D+00 0.721D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=4.58D-05 DE=-7.24D-07 OVMax= 1.11D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 1.00D+00 1.55D+00 9.74D-01 7.65D-01 7.49D-01 CP: 9.70D-01 E= -831.238734685987 Delta-E= -0.000000025660 Rises=F Damp=F DIIS: error= 8.98D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.238734685987 IErMin= 7 ErrMin= 8.98D-06 ErrMax= 8.98D-06 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 6.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-02-0.811D-02-0.683D-02 0.257D-01 0.509D-01 0.426D+00 Coeff-Com: 0.510D+00 Coeff: 0.220D-02-0.811D-02-0.683D-02 0.257D-01 0.509D-01 0.426D+00 Coeff: 0.510D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=8.05D-07 MaxDP=2.02D-05 DE=-2.57D-08 OVMax= 5.00D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.10D-07 CP: 1.00D+00 1.55D+00 9.76D-01 7.67D-01 7.58D-01 CP: 1.01D+00 8.57D-01 E= -831.238734693345 Delta-E= -0.000000007358 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.238734693345 IErMin= 8 ErrMin= 2.17D-06 ErrMax= 2.17D-06 EMaxC= 1.00D-01 BMatC= 1.91D-09 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.711D-03-0.171D-02-0.368D-02-0.121D-01-0.921D-02 0.310D-01 Coeff-Com: 0.221D+00 0.774D+00 Coeff: 0.711D-03-0.171D-02-0.368D-02-0.121D-01-0.921D-02 0.310D-01 Coeff: 0.221D+00 0.774D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=3.81D-07 MaxDP=1.25D-05 DE=-7.36D-09 OVMax= 4.36D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.71D-07 CP: 1.00D+00 1.55D+00 9.76D-01 7.67D-01 7.68D-01 CP: 1.03D+00 9.73D-01 1.02D+00 E= -831.238734694364 Delta-E= -0.000000001019 Rises=F Damp=F DIIS: error= 9.75D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.238734694364 IErMin= 9 ErrMin= 9.75D-07 ErrMax= 9.75D-07 EMaxC= 1.00D-01 BMatC= 3.42D-10 BMatP= 1.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-03-0.127D-03-0.112D-02-0.881D-02-0.983D-02-0.291D-01 Coeff-Com: 0.614D-01 0.400D+00 0.588D+00 Coeff: 0.138D-03-0.127D-03-0.112D-02-0.881D-02-0.983D-02-0.291D-01 Coeff: 0.614D-01 0.400D+00 0.588D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=4.26D-06 DE=-1.02D-09 OVMax= 1.10D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.41D-08 CP: 1.00D+00 1.55D+00 9.76D-01 7.67D-01 7.70D-01 CP: 1.04D+00 1.01D+00 1.12D+00 9.79D-01 E= -831.238734694479 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.238734694479 IErMin=10 ErrMin= 2.86D-07 ErrMax= 2.86D-07 EMaxC= 1.00D-01 BMatC= 3.00D-11 BMatP= 3.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.897D-04 0.288D-03 0.372D-03-0.750D-03-0.225D-02-0.202D-01 Coeff-Com: -0.191D-01 0.566D-02 0.197D+00 0.839D+00 Coeff: -0.897D-04 0.288D-03 0.372D-03-0.750D-03-0.225D-02-0.202D-01 Coeff: -0.191D-01 0.566D-02 0.197D+00 0.839D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=7.64D-08 MaxDP=3.16D-06 DE=-1.15D-10 OVMax= 8.51D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.56D-08 CP: 1.00D+00 1.55D+00 9.76D-01 7.67D-01 7.71D-01 CP: 1.04D+00 1.03D+00 1.17D+00 1.10D+00 1.19D+00 E= -831.238734694503 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 2.57D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -831.238734694503 IErMin=11 ErrMin= 2.57D-07 ErrMax= 2.57D-07 EMaxC= 1.00D-01 BMatC= 9.52D-12 BMatP= 3.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.640D-04 0.163D-03 0.256D-03 0.534D-03-0.349D-03-0.632D-02 Coeff-Com: -0.167D-01-0.463D-01 0.254D-01 0.440D+00 0.603D+00 Coeff: -0.640D-04 0.163D-03 0.256D-03 0.534D-03-0.349D-03-0.632D-02 Coeff: -0.167D-01-0.463D-01 0.254D-01 0.440D+00 0.603D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=1.03D-06 DE=-2.46D-11 OVMax= 2.62D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 1.55D+00 9.76D-01 7.67D-01 7.70D-01 CP: 1.04D+00 1.04D+00 1.18D+00 1.13D+00 1.29D+00 CP: 9.77D-01 E= -831.238734693953 Delta-E= 0.000000000550 Rises=F Damp=F DIIS: error= 8.16D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -831.238734694503 IErMin=12 ErrMin= 8.16D-08 ErrMax= 8.16D-08 EMaxC= 1.00D-01 BMatC= 8.83D-13 BMatP= 9.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.889D-05 0.144D-04 0.421D-04 0.402D-03 0.490D-03 0.167D-02 Coeff-Com: -0.212D-02-0.138D-01-0.207D-01-0.246D-01 0.184D+00 0.875D+00 Coeff: -0.889D-05 0.144D-04 0.421D-04 0.402D-03 0.490D-03 0.167D-02 Coeff: -0.212D-02-0.138D-01-0.207D-01-0.246D-01 0.184D+00 0.875D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=4.77D-07 DE= 5.50D-10 OVMax= 1.11D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.94D-09 CP: 1.00D+00 1.55D+00 9.76D-01 7.67D-01 7.70D-01 CP: 1.04D+00 1.04D+00 1.19D+00 1.14D+00 1.35D+00 CP: 1.13D+00 1.16D+00 E= -831.238734694007 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 3.95D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -831.238734694503 IErMin=13 ErrMin= 3.95D-08 ErrMax= 3.95D-08 EMaxC= 1.00D-01 BMatC= 2.47D-13 BMatP= 8.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.906D-05-0.272D-04-0.388D-04 0.548D-04 0.263D-03 0.200D-02 Coeff-Com: 0.231D-02 0.280D-02-0.150D-01-0.102D+00-0.388D-01 0.397D+00 Coeff-Com: 0.751D+00 Coeff: 0.906D-05-0.272D-04-0.388D-04 0.548D-04 0.263D-03 0.200D-02 Coeff: 0.231D-02 0.280D-02-0.150D-01-0.102D+00-0.388D-01 0.397D+00 Coeff: 0.751D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=5.24D-09 MaxDP=1.52D-07 DE=-5.41D-11 OVMax= 4.12D-07 SCF Done: E(UB+HF-LYP) = -831.238734694 A.U. after 13 cycles Convg = 0.5244D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.628074554621D+02 PE=-3.535902222023D+03 EE= 1.381202230107D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Mon Jun 9 07:44:26 2008, MaxMem= 6291456 cpu: 543.8 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 59 NBE= 58 NFC= 0 NFV= 0 NROrb= 152 NOA= 59 NOB= 58 NVA= 93 NVB= 94 **** Warning!!: The smallest beta delta epsilon is 0.89576235D-01 Leave Link 801 at Mon Jun 9 07:44:26 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 15. Will process 16 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 9 07:44:39 2008, MaxMem= 6291456 cpu: 12.3 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 15. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 9 07:44:39 2008, MaxMem= 6291456 cpu: 0.4 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 15. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291364. G2DrvN: will do 6 centers at a time, making 3 passes doing MaxLOS=2. G2DrvN: IPasSy=1 do centers 0 through 5. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. G2DrvN: IPasSy=1 do centers 6 through 11. G2DrvN: IPasSy=1 do centers 12 through 15. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 9 08:08:27 2008, MaxMem= 6291456 cpu: 1422.2 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291364 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 5.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 49 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.211244D+03 2 0.581531D+02 0.205146D+03 3 -0.445880D+02 -0.162723D+02 0.225623D+03 Isotropic polarizability for W= 0.000000 214.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 9 08:19:29 2008, MaxMem= 6291456 cpu: 659.6 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.50120 -10.37221 -10.37153 -10.34833 -10.33982 Alpha occ. eigenvalues -- -10.33903 -3.72837 -3.72660 -3.72522 -3.72313 Alpha occ. eigenvalues -- -2.37041 -2.36810 -2.36654 -2.36646 -2.36588 Alpha occ. eigenvalues -- -2.36551 -2.36417 -2.36391 -2.36289 -2.36185 Alpha occ. eigenvalues -- -2.36114 -2.35910 -1.09376 -0.94139 -0.90488 Alpha occ. eigenvalues -- -0.77196 -0.76623 -0.66850 -0.62162 -0.60447 Alpha occ. eigenvalues -- -0.57132 -0.55527 -0.54086 -0.50273 -0.50021 Alpha occ. eigenvalues -- -0.48605 -0.47787 -0.47509 -0.46963 -0.46330 Alpha occ. eigenvalues -- -0.46169 -0.45804 -0.45774 -0.45654 -0.45611 Alpha occ. eigenvalues -- -0.45509 -0.45489 -0.44359 -0.44114 -0.44036 Alpha occ. eigenvalues -- -0.43832 -0.43396 -0.43272 -0.42874 -0.41516 Alpha occ. eigenvalues -- -0.40134 -0.39732 -0.35556 -0.31042 Alpha virt. eigenvalues -- -0.19450 -0.17663 -0.17204 -0.15097 -0.14457 Alpha virt. eigenvalues -- -0.11865 -0.11038 -0.10486 -0.08215 -0.07000 Alpha virt. eigenvalues -- -0.06876 -0.04104 -0.04039 -0.03676 -0.02653 Alpha virt. eigenvalues -- -0.01316 -0.00861 -0.00538 0.00365 0.01380 Alpha virt. eigenvalues -- 0.01475 0.02398 0.02770 0.02904 0.03577 Alpha virt. eigenvalues -- 0.04334 0.05037 0.05805 0.06497 0.07093 Alpha virt. eigenvalues -- 0.09437 0.10041 0.12293 0.13992 0.14884 Alpha virt. eigenvalues -- 0.16127 0.17932 0.20537 0.21168 0.21334 Alpha virt. eigenvalues -- 0.22868 0.25003 0.26498 0.27339 0.27659 Alpha virt. eigenvalues -- 0.29215 0.30410 0.31315 0.33632 0.34262 Alpha virt. eigenvalues -- 0.37807 0.38248 0.40104 0.41607 0.44808 Alpha virt. eigenvalues -- 0.44886 0.45547 0.45632 0.47295 0.48447 Alpha virt. eigenvalues -- 0.50827 0.51474 0.52112 0.53940 0.54289 Alpha virt. eigenvalues -- 0.55673 0.57693 0.59196 0.59775 0.60875 Alpha virt. eigenvalues -- 0.63193 0.64852 0.69426 0.69851 0.73287 Alpha virt. eigenvalues -- 0.74785 0.83131 0.86908 0.92008 0.93895 Alpha virt. eigenvalues -- 0.96948 0.97521 0.99630 1.03477 1.07819 Alpha virt. eigenvalues -- 1.09715 1.18359 1.27640 1.35851 1.54454 Alpha virt. eigenvalues -- 1.56356 1.62191 2.42159 Beta occ. eigenvalues -- -14.50110 -10.37221 -10.37153 -10.34833 -10.33982 Beta occ. eigenvalues -- -10.33903 -3.72710 -3.72643 -3.72491 -3.72302 Beta occ. eigenvalues -- -2.36912 -2.36770 -2.36607 -2.36600 -2.36565 Beta occ. eigenvalues -- -2.36543 -2.36412 -2.36356 -2.36257 -2.36177 Beta occ. eigenvalues -- -2.36127 -2.35923 -1.09365 -0.94135 -0.90486 Beta occ. eigenvalues -- -0.77193 -0.76619 -0.66844 -0.62158 -0.60445 Beta occ. eigenvalues -- -0.57131 -0.55505 -0.54078 -0.50271 -0.49832 Beta occ. eigenvalues -- -0.48429 -0.47649 -0.47340 -0.46750 -0.46130 Beta occ. eigenvalues -- -0.46073 -0.45672 -0.45530 -0.45467 -0.45364 Beta occ. eigenvalues -- -0.45209 -0.45180 -0.44305 -0.44062 -0.43993 Beta occ. eigenvalues -- -0.43794 -0.43321 -0.43172 -0.42743 -0.41468 Beta occ. eigenvalues -- -0.40134 -0.39668 -0.34641 Beta virt. eigenvalues -- -0.25683 -0.18907 -0.17403 -0.16804 -0.15097 Beta virt. eigenvalues -- -0.14124 -0.11055 -0.10199 -0.09562 -0.08002 Beta virt. eigenvalues -- -0.06849 -0.06719 -0.03964 -0.03919 -0.03551 Beta virt. eigenvalues -- -0.02387 -0.01224 -0.00783 -0.00472 0.00508 Beta virt. eigenvalues -- 0.01616 0.01767 0.02437 0.03021 0.03255 Beta virt. eigenvalues -- 0.03909 0.04462 0.05089 0.06061 0.06890 Beta virt. eigenvalues -- 0.07190 0.09678 0.10040 0.12301 0.14002 Beta virt. eigenvalues -- 0.15065 0.16168 0.17940 0.20833 0.21175 Beta virt. eigenvalues -- 0.21371 0.22868 0.25009 0.26531 0.27352 Beta virt. eigenvalues -- 0.27662 0.29217 0.30424 0.31404 0.33650 Beta virt. eigenvalues -- 0.34278 0.37838 0.38965 0.40460 0.41987 Beta virt. eigenvalues -- 0.45124 0.45715 0.45888 0.46491 0.47831 Beta virt. eigenvalues -- 0.48755 0.51029 0.52036 0.52224 0.54224 Beta virt. eigenvalues -- 0.54487 0.56156 0.57719 0.59339 0.59963 Beta virt. eigenvalues -- 0.61066 0.63387 0.65183 0.69480 0.70207 Beta virt. eigenvalues -- 0.73676 0.75147 0.83280 0.87019 0.92257 Beta virt. eigenvalues -- 0.93897 0.96972 0.97521 0.99630 1.03483 Beta virt. eigenvalues -- 1.07818 1.09732 1.18616 1.27640 1.35905 Beta virt. eigenvalues -- 1.54638 1.56435 1.62439 2.42272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.215244 0.470020 -0.072046 -0.023144 -0.174164 0.421075 2 C 0.470020 5.034386 0.519350 -0.052204 -0.022955 -0.046666 3 C -0.072046 0.519350 4.987122 0.519184 -0.072581 -0.031641 4 C -0.023144 -0.052204 0.519184 5.037912 0.470395 -0.046992 5 C -0.174164 -0.022955 -0.072581 0.470395 5.217103 0.422953 6 N 0.421075 -0.046666 -0.031641 -0.046992 0.422953 6.464409 7 H 0.004285 -0.025024 0.330051 -0.025521 0.004268 -0.000177 8 H 0.335151 -0.034309 0.005370 -0.000771 0.004219 -0.026480 9 H -0.020815 0.322746 -0.016475 0.004153 0.000687 0.003294 10 H 0.000677 0.004173 -0.016140 0.321871 -0.021091 0.003342 11 H 0.004287 -0.000800 0.005350 -0.034767 0.334458 -0.026259 12 Ag -0.004868 0.000876 -0.003149 0.000807 -0.004909 0.108694 13 Ag -0.000179 -0.000052 -0.000045 -0.000056 -0.000237 -0.003489 14 Ag 0.000142 0.000019 0.000039 0.000036 0.000154 -0.000311 15 Ag 0.000076 -0.000008 0.000001 -0.000011 0.000069 -0.000036 7 8 9 10 11 12 1 C 0.004285 0.335151 -0.020815 0.000677 0.004287 -0.004868 2 C -0.025024 -0.034309 0.322746 0.004173 -0.000800 0.000876 3 C 0.330051 0.005370 -0.016475 -0.016140 0.005350 -0.003149 4 C -0.025521 -0.000771 0.004153 0.321871 -0.034767 0.000807 5 C 0.004268 0.004219 0.000687 -0.021091 0.334458 -0.004909 6 N -0.000177 -0.026480 0.003294 0.003342 -0.026259 0.108694 7 H 0.458183 -0.000061 -0.001822 -0.001807 -0.000061 0.000264 8 H -0.000061 0.457612 0.000623 0.000002 -0.000105 0.001004 9 H -0.001822 0.000623 0.451625 -0.000083 0.000002 0.000774 10 H -0.001807 0.000002 -0.000083 0.456356 0.000696 0.000805 11 H -0.000061 -0.000105 0.000002 0.000696 0.461543 0.001175 12 Ag 0.000264 0.001004 0.000774 0.000805 0.001175 18.432533 13 Ag -0.000001 -0.000069 0.000021 0.000023 -0.000027 0.162961 14 Ag -0.000021 0.000474 0.000031 0.000027 0.000478 0.086377 15 Ag 0.000000 0.000041 0.000001 0.000001 0.000050 -0.006316 13 14 15 1 C -0.000179 0.000142 0.000076 2 C -0.000052 0.000019 -0.000008 3 C -0.000045 0.000039 0.000001 4 C -0.000056 0.000036 -0.000011 5 C -0.000237 0.000154 0.000069 6 N -0.003489 -0.000311 -0.000036 7 H -0.000001 -0.000021 0.000000 8 H -0.000069 0.000474 0.000041 9 H 0.000021 0.000031 0.000001 10 H 0.000023 0.000027 0.000001 11 H -0.000027 0.000478 0.000050 12 Ag 0.162961 0.086377 -0.006316 13 Ag 18.552532 0.115096 -0.019316 14 Ag 0.115096 18.467676 0.082791 15 Ag -0.019316 0.082791 18.829914 Mulliken atomic charges: 1 1 C -0.155741 2 C -0.169553 3 C -0.154389 4 C -0.170891 5 C -0.158368 6 N -0.241717 7 H 0.257444 8 H 0.257300 9 H 0.255237 10 H 0.251148 11 H 0.253982 12 Ag 0.222973 13 Ag 0.192839 14 Ag 0.246990 15 Ag 0.112746 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.101560 2 C 0.085684 3 C 0.103055 4 C 0.080257 5 C 0.095614 6 N -0.241717 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.222973 13 Ag 0.192839 14 Ag 0.246990 15 Ag 0.112746 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000121 0.000091 0.000039 -0.000024 0.000230 -0.000469 2 C 0.000091 0.000063 -0.000105 0.000022 -0.000031 0.000011 3 C 0.000039 -0.000105 0.000300 -0.000097 0.000042 -0.000038 4 C -0.000024 0.000022 -0.000097 0.000071 0.000080 0.000005 5 C 0.000230 -0.000031 0.000042 0.000080 0.000125 -0.000522 6 N -0.000469 0.000011 -0.000038 0.000005 -0.000522 0.008646 7 H -0.000009 0.000024 -0.000061 0.000022 -0.000009 0.000006 8 H -0.000019 -0.000001 0.000000 0.000000 0.000002 -0.000020 9 H -0.000039 0.000016 -0.000019 0.000004 -0.000006 0.000013 10 H -0.000006 0.000005 -0.000017 0.000015 -0.000039 0.000013 11 H 0.000001 0.000001 0.000000 -0.000001 -0.000013 -0.000024 12 Ag 0.000017 -0.000097 0.000032 -0.000087 0.000114 -0.005808 13 Ag 0.000097 -0.000016 0.000003 -0.000016 0.000106 -0.001697 14 Ag 0.000011 0.000058 -0.000002 0.000055 -0.000004 0.001854 15 Ag -0.000018 0.000009 0.000000 0.000010 -0.000029 0.000381 7 8 9 10 11 12 1 C -0.000009 -0.000019 -0.000039 -0.000006 0.000001 0.000017 2 C 0.000024 -0.000001 0.000016 0.000005 0.000001 -0.000097 3 C -0.000061 0.000000 -0.000019 -0.000017 0.000000 0.000032 4 C 0.000022 0.000000 0.000004 0.000015 -0.000001 -0.000087 5 C -0.000009 0.000002 -0.000006 -0.000039 -0.000013 0.000114 6 N 0.000006 -0.000020 0.000013 0.000013 -0.000024 -0.005808 7 H 0.000016 0.000000 0.000004 0.000004 0.000000 0.000000 8 H 0.000000 0.000024 0.000001 0.000000 0.000000 0.000101 9 H 0.000004 0.000001 0.000065 0.000000 0.000000 0.000010 10 H 0.000004 0.000000 0.000000 0.000065 0.000001 0.000009 11 H 0.000000 0.000000 0.000000 0.000001 0.000027 0.000099 12 Ag 0.000000 0.000101 0.000010 0.000009 0.000099 0.058025 13 Ag 0.000000 0.000033 0.000002 0.000002 0.000033 0.052485 14 Ag -0.000003 -0.000047 -0.000011 -0.000011 -0.000049 -0.025287 15 Ag 0.000000 -0.000005 -0.000001 -0.000001 -0.000007 -0.014597 13 14 15 1 C 0.000097 0.000011 -0.000018 2 C -0.000016 0.000058 0.000009 3 C 0.000003 -0.000002 0.000000 4 C -0.000016 0.000055 0.000010 5 C 0.000106 -0.000004 -0.000029 6 N -0.001697 0.001854 0.000381 7 H 0.000000 -0.000003 0.000000 8 H 0.000033 -0.000047 -0.000005 9 H 0.000002 -0.000011 -0.000001 10 H 0.000002 -0.000011 -0.000001 11 H 0.000033 -0.000049 -0.000007 12 Ag 0.052485 -0.025287 -0.014597 13 Ag 0.175891 -0.033526 -0.027123 14 Ag -0.033526 0.010155 0.031929 15 Ag -0.027123 0.031929 0.790218 Mulliken atomic spin densities: 1 1 C 0.000025 2 C 0.000049 3 C 0.000077 4 C 0.000060 5 C 0.000047 6 N 0.002351 7 H -0.000007 8 H 0.000069 9 H 0.000040 10 H 0.000040 11 H 0.000071 12 Ag 0.065015 13 Ag 0.166273 14 Ag -0.014877 15 Ag 0.780767 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.114506 2 C -0.118509 3 C 0.113273 4 C -0.119980 5 C 0.111393 6 N -0.413142 7 H 0.068401 8 H 0.080909 9 H 0.070039 10 H 0.065897 11 H 0.077564 12 Ag 0.399780 13 Ag 0.193197 14 Ag 0.060806 15 Ag 0.295864 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.195415 2 C -0.048470 3 C 0.181675 4 C -0.054082 5 C 0.188957 6 N -0.413142 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.399780 13 Ag 0.193197 14 Ag 0.060806 15 Ag 0.295864 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 10576.4820 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.8868 Y= 0.6702 Z= -13.4819 Tot= 18.6623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.7860 YY= -91.6778 ZZ= -11.8737 XY= 11.2748 XZ= -58.2893 YZ= -4.6461 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3265 YY= -40.5653 ZZ= 39.2388 XY= 11.2748 XZ= -58.2893 YZ= -4.6461 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -538.6011 YYY= 16.7392 ZZZ= 443.3025 XYY= -215.7608 XXY= 109.1535 XXZ= 10.2301 XZZ= 76.3423 YZZ= 30.4999 YYZ= 211.5969 XYZ= -102.4660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4429.1943 YYYY= -1062.6043 ZZZZ= -7183.3340 XXXY= 317.6920 XXXZ= 1707.8773 YYYX= -257.3813 YYYZ= 69.6556 ZZZX= 1392.0986 ZZZY= -66.7228 XXYY= -876.2544 XXZZ= -947.3117 YYZZ= -1342.0272 XXYZ= -653.1561 YYXZ= 748.8176 ZZXY= 417.9553 N-N= 8.606538017598D+02 E-N=-3.535902217587D+03 KE= 4.628074554621D+02 Exact polarizability: 211.244 58.153 205.146 -44.588 -16.272 225.623 Approx polarizability: 325.220 81.294 325.475 -39.792 -17.027 305.945 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00010 -0.10847 -0.03871 -0.03618 2 C(13) 0.00003 0.03774 0.01347 0.01259 3 C(13) 0.00003 0.03392 0.01210 0.01131 4 C(13) 0.00004 0.04956 0.01769 0.01653 5 C(13) -0.00009 -0.10010 -0.03572 -0.03339 6 N(14) 0.00575 1.85781 0.66291 0.61970 7 H(1) 0.00000 -0.00762 -0.00272 -0.00254 8 H(1) 0.00001 0.02549 0.00909 0.00850 9 H(1) 0.00002 0.06930 0.02473 0.02312 10 H(1) 0.00002 0.06994 0.02496 0.02333 11 H(1) 0.00001 0.03187 0.01137 0.01063 12 Ag(107 0.00000 -0.00075 -0.00027 -0.00025 13 Ag(107 0.00002 -0.00315 -0.00112 -0.00105 14 Ag(107 0.00001 -0.00156 -0.00056 -0.00052 15 Ag(107 0.00012 -0.02104 -0.00751 -0.00702 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000618 -0.000911 0.000293 2 Atom -0.000121 -0.000314 0.000435 3 Atom -0.000146 -0.000214 0.000361 4 Atom -0.000318 -0.000344 0.000663 5 Atom -0.000851 -0.000017 0.000868 6 Atom -0.003722 -0.003006 0.006728 7 Atom -0.000110 -0.000175 0.000285 8 Atom 0.000096 -0.000309 0.000213 9 Atom -0.000003 -0.000196 0.000200 10 Atom -0.000214 -0.000212 0.000426 11 Atom -0.000447 -0.000433 0.000880 12 Atom -0.004856 0.001091 0.003765 13 Atom -0.008000 -0.002711 0.010711 14 Atom 0.007696 0.007663 -0.015359 15 Atom 0.009372 0.010145 -0.019517 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000080 -0.000671 0.000224 2 Atom -0.000019 -0.000451 0.000127 3 Atom 0.000100 -0.000287 -0.000034 4 Atom 0.000071 -0.000212 -0.000088 5 Atom -0.000131 -0.000191 -0.000599 6 Atom 0.000239 -0.002061 0.002820 7 Atom 0.000019 -0.000186 -0.000004 8 Atom -0.000187 -0.000750 0.000290 9 Atom -0.000047 -0.000330 0.000090 10 Atom 0.000042 -0.000081 -0.000133 11 Atom 0.000124 0.000026 -0.000387 12 Atom 0.000938 0.003821 0.008511 13 Atom -0.000162 0.000834 0.009767 14 Atom 0.021629 -0.006270 -0.008044 15 Atom 0.033845 -0.011838 -0.011780 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.128 -0.046 -0.043 -0.0332 0.9804 -0.1943 1 C(13) Bbb -0.0002 -0.029 -0.010 -0.010 0.6290 0.1715 0.7583 Bcc 0.0012 0.156 0.056 0.052 0.7767 -0.0970 -0.6223 Baa -0.0004 -0.054 -0.019 -0.018 0.7133 -0.5247 0.4647 2 C(13) Bbb -0.0003 -0.040 -0.014 -0.013 0.5108 0.8431 0.1678 Bcc 0.0007 0.094 0.034 0.031 -0.4798 0.1176 0.8694 Baa -0.0003 -0.044 -0.016 -0.015 0.7651 -0.5749 0.2899 3 C(13) Bbb -0.0002 -0.022 -0.008 -0.007 0.4892 0.8118 0.3188 Bcc 0.0005 0.067 0.024 0.022 -0.4186 -0.1021 0.9024 Baa -0.0004 -0.055 -0.020 -0.018 0.7322 -0.6752 0.0897 4 C(13) Bbb -0.0003 -0.041 -0.015 -0.014 0.6491 0.7316 0.2086 Bcc 0.0007 0.096 0.034 0.032 -0.2065 -0.0945 0.9739 Baa -0.0009 -0.124 -0.044 -0.041 0.9470 0.2605 0.1877 5 C(13) Bbb -0.0003 -0.034 -0.012 -0.011 -0.3163 0.8578 0.4051 Bcc 0.0012 0.158 0.056 0.053 -0.0555 -0.4431 0.8948 Baa -0.0047 -0.180 -0.064 -0.060 0.7594 -0.5862 0.2823 6 N(14) Bbb -0.0031 -0.121 -0.043 -0.040 0.6292 0.7721 -0.0893 Bcc 0.0078 0.301 0.107 0.100 -0.1656 0.2454 0.9552 Baa -0.0002 -0.105 -0.037 -0.035 0.7410 -0.6097 0.2814 7 H(1) Bbb -0.0002 -0.087 -0.031 -0.029 0.5605 0.7923 0.2409 Bcc 0.0004 0.191 0.068 0.064 -0.3699 -0.0208 0.9289 Baa -0.0006 -0.327 -0.117 -0.109 0.6710 -0.2516 0.6974 8 H(1) Bbb -0.0004 -0.204 -0.073 -0.068 0.3566 0.9342 -0.0061 Bcc 0.0010 0.531 0.190 0.177 -0.6500 0.2528 0.7166 Baa -0.0003 -0.135 -0.048 -0.045 0.7249 -0.3442 0.5967 9 H(1) Bbb -0.0002 -0.110 -0.039 -0.037 0.3645 0.9267 0.0917 Bcc 0.0005 0.245 0.087 0.082 -0.5845 0.1511 0.7972 Baa -0.0003 -0.137 -0.049 -0.046 -0.6038 0.7929 0.0824 10 H(1) Bbb -0.0002 -0.110 -0.039 -0.037 0.7867 0.5759 0.2226 Bcc 0.0005 0.247 0.088 0.083 -0.1291 -0.1992 0.9714 Baa -0.0006 -0.335 -0.119 -0.112 -0.5733 0.7912 0.2130 11 H(1) Bbb -0.0004 -0.191 -0.068 -0.064 0.8193 0.5518 0.1556 Bcc 0.0010 0.526 0.188 0.176 -0.0056 -0.2637 0.9646 Baa -0.0077 0.166 0.059 0.055 0.6333 0.5038 -0.5875 12 Ag(107 Bbb -0.0041 0.090 0.032 0.030 0.7453 -0.6016 0.2875 Bcc 0.0118 -0.256 -0.091 -0.085 0.2086 0.6199 0.7565 Baa -0.0085 0.184 0.066 0.061 0.7600 0.5652 -0.3208 13 Ag(107 Bbb -0.0074 0.160 0.057 0.054 -0.6494 0.6814 -0.3377 Bcc 0.0159 -0.344 -0.123 -0.115 0.0278 0.4649 0.8849 Baa -0.0179 0.389 0.139 0.130 -0.0674 0.3506 0.9341 14 Ag(107 Bbb -0.0136 0.294 0.105 0.098 0.7233 -0.6277 0.2878 Bcc 0.0315 -0.683 -0.244 -0.228 0.6873 0.6950 -0.2113 Baa -0.0241 0.523 0.187 0.175 0.7300 -0.6296 0.2657 15 Ag(107 Bbb -0.0236 0.513 0.183 0.171 -0.0316 0.3573 0.9335 Bcc 0.0478 -1.036 -0.370 -0.346 0.6827 0.6899 -0.2409 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 9 08:19:31 2008, MaxMem= 6291456 cpu: 2.4 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 5.07007436D+00 2.63688345D-01-5.30418113D+00 Polarizability= 2.11243901D+02 5.81531053D+01 2.05145857D+02 -4.45880166D+01-1.62722946D+01 2.25623275D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000502226 -0.000355853 -0.000357257 2 6 0.000009621 -0.000009452 0.000656098 3 6 0.000066469 -0.000027440 -0.000496858 4 6 -0.000202305 0.000148122 0.000242744 5 6 -0.000442792 0.000339476 -0.000456995 6 7 -0.000282717 0.000214010 0.001675455 7 1 -0.000050482 0.000039409 0.000063092 8 1 0.000083998 -0.000064184 -0.000081129 9 1 -0.000041129 0.000034423 -0.000137836 10 1 0.000100418 -0.000075558 -0.000035721 11 1 -0.000026316 0.000015065 -0.000226643 12 47 0.000428174 -0.000383782 -0.002186038 13 47 -0.000213935 -0.000079895 -0.000123861 14 47 0.000036643 0.000157027 0.000150539 15 47 0.000032128 0.000048633 -0.000575315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002186038 RMS 0.000481687 Leave Link 716 at Mon Jun 9 08:19:36 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Leave Link 106 at Mon Jun 9 08:19:37 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 152 basis functions, 370 primitive gaussians, 160 cartesian basis functions 59 alpha electrons 58 beta electrons nuclear repulsion energy 861.7363871554 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jun 9 08:19:40 2008, MaxMem= 6291456 cpu: 1.6 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T NBF= 152 NBsUse= 152 1.00D-06 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 961 NPtTot= 163746 NUsed= 168102 NTot= 168118 NSgBfM= 160 160 160 160. Leave Link 302 at Mon Jun 9 08:19:47 2008, MaxMem= 6291456 cpu: 7.1 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 862.8189725510 hartrees. Leave Link 303 at Mon Jun 9 08:19:47 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7529 Leave Link 401 at Mon Jun 9 08:19:48 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 168101 words used for storage of precomputed grid. IEnd= 270054 IEndB= 270054 NGot= 6291456 MDV= 6063803 LenX= 6063803 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -831.219899803469 DIIS: error= 1.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.219899803469 IErMin= 1 ErrMin= 1.06D-03 ErrMax= 1.06D-03 EMaxC= 1.00D-01 BMatC= 3.25D-04 BMatP= 3.25D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.085 Goal= None Shift= 0.000 GapD= 0.085 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.66D-04 MaxDP=6.81D-03 OVMax= 2.64D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.83D-04 CP: 1.00D+00 E= -831.220100785893 Delta-E= -0.000200982425 Rises=F Damp=T DIIS: error= 2.83D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.220100785893 IErMin= 2 ErrMin= 2.83D-04 ErrMax= 2.83D-04 EMaxC= 1.00D-01 BMatC= 7.78D-05 BMatP= 3.25D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 Coeff-Com: 0.184D-01 0.982D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.184D-01 0.982D+00 Gap= 0.117 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=2.46D-03 DE=-2.01D-04 OVMax= 6.62D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.03D-04 CP: 1.00D+00 1.56D+00 E= -831.220289649155 Delta-E= -0.000188863261 Rises=F Damp=F DIIS: error= 4.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.220289649155 IErMin= 2 ErrMin= 2.83D-04 ErrMax= 4.17D-04 EMaxC= 1.00D-01 BMatC= 6.01D-05 BMatP= 7.78D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03 Coeff-Com: -0.121D+00 0.547D+00 0.574D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.120D+00 0.544D+00 0.576D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.05D-05 MaxDP=9.90D-04 DE=-1.89D-04 OVMax= 1.80D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.00D-05 CP: 1.00D+00 1.53D+00 9.82D-01 E= -831.220303304714 Delta-E= -0.000013655559 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.220303304714 IErMin= 4 ErrMin= 1.51D-04 ErrMax= 1.51D-04 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 6.01D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: -0.469D-01 0.189D+00 0.318D+00 0.541D+00 Coeff-En: 0.000D+00 0.000D+00 0.144D+00 0.856D+00 Coeff: -0.469D-01 0.188D+00 0.318D+00 0.541D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=5.78D-04 DE=-1.37D-05 OVMax= 1.36D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.48D-05 CP: 1.00D+00 1.55D+00 9.58D-01 6.98D-01 E= -831.220306048451 Delta-E= -0.000002743737 Rises=F Damp=F DIIS: error= 6.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.220306048451 IErMin= 5 ErrMin= 6.56D-05 ErrMax= 6.56D-05 EMaxC= 1.00D-01 BMatC= 2.95D-06 BMatP= 1.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.296D-01 0.110D+00 0.376D+00 0.495D+00 Coeff: -0.110D-01 0.296D-01 0.110D+00 0.376D+00 0.495D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=6.32D-06 MaxDP=2.29D-04 DE=-2.74D-06 OVMax= 2.68D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.98D-06 CP: 1.00D+00 1.55D+00 9.68D-01 7.29D-01 7.61D-01 E= -831.220306782668 Delta-E= -0.000000734217 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.220306782668 IErMin= 6 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 6.62D-08 BMatP= 2.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-02-0.960D-02 0.607D-02 0.106D+00 0.170D+00 0.726D+00 Coeff: 0.165D-02-0.960D-02 0.607D-02 0.106D+00 0.170D+00 0.726D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=4.74D-05 DE=-7.34D-07 OVMax= 1.16D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.75D-06 CP: 1.00D+00 1.55D+00 9.75D-01 7.64D-01 7.56D-01 CP: 9.80D-01 E= -831.220306810480 Delta-E= -0.000000027813 Rises=F Damp=F DIIS: error= 9.09D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.220306810480 IErMin= 7 ErrMin= 9.09D-06 ErrMax= 9.09D-06 EMaxC= 1.00D-01 BMatC= 2.25D-08 BMatP= 6.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-02-0.858D-02-0.701D-02 0.256D-01 0.536D-01 0.425D+00 Coeff-Com: 0.509D+00 Coeff: 0.235D-02-0.858D-02-0.701D-02 0.256D-01 0.536D-01 0.425D+00 Coeff: 0.509D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=8.20D-07 MaxDP=2.07D-05 DE=-2.78D-08 OVMax= 5.47D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.30D-07 CP: 1.00D+00 1.55D+00 9.76D-01 7.65D-01 7.66D-01 CP: 1.01D+00 8.67D-01 E= -831.220306818018 Delta-E= -0.000000007537 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.220306818018 IErMin= 8 ErrMin= 2.28D-06 ErrMax= 2.28D-06 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.690D-03-0.159D-02-0.372D-02-0.127D-01-0.100D-01 0.210D-01 Coeff-Com: 0.222D+00 0.784D+00 Coeff: 0.690D-03-0.159D-02-0.372D-02-0.127D-01-0.100D-01 0.210D-01 Coeff: 0.222D+00 0.784D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=4.05D-07 MaxDP=1.39D-05 DE=-7.54D-09 OVMax= 4.87D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.84D-07 CP: 1.00D+00 1.55D+00 9.77D-01 7.65D-01 7.77D-01 CP: 1.03D+00 9.87D-01 1.04D+00 E= -831.220306819212 Delta-E= -0.000000001194 Rises=F Damp=F DIIS: error= 8.83D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.220306819212 IErMin= 9 ErrMin= 8.83D-07 ErrMax= 8.83D-07 EMaxC= 1.00D-01 BMatC= 3.31D-10 BMatP= 2.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-03-0.988D-04-0.118D-02-0.874D-02-0.102D-01-0.312D-01 Coeff-Com: 0.641D-01 0.393D+00 0.594D+00 Coeff: 0.128D-03-0.988D-04-0.118D-02-0.874D-02-0.102D-01-0.312D-01 Coeff: 0.641D-01 0.393D+00 0.594D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=4.80D-06 DE=-1.19D-09 OVMax= 1.10D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.78D-08 CP: 1.00D+00 1.55D+00 9.77D-01 7.65D-01 7.78D-01 CP: 1.05D+00 1.02D+00 1.14D+00 9.88D-01 E= -831.220306819437 Delta-E= -0.000000000226 Rises=F Damp=F DIIS: error= 3.08D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.220306819437 IErMin=10 ErrMin= 3.08D-07 ErrMax= 3.08D-07 EMaxC= 1.00D-01 BMatC= 3.65D-11 BMatP= 3.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.999D-04 0.318D-03 0.405D-03-0.729D-03-0.251D-02-0.212D-01 Coeff-Com: -0.197D-01 0.401D-02 0.221D+00 0.819D+00 Coeff: -0.999D-04 0.318D-03 0.405D-03-0.729D-03-0.251D-02-0.212D-01 Coeff: -0.197D-01 0.401D-02 0.221D+00 0.819D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=8.31D-08 MaxDP=3.49D-06 DE=-2.26D-10 OVMax= 9.21D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.80D-08 CP: 1.00D+00 1.55D+00 9.77D-01 7.65D-01 7.79D-01 CP: 1.05D+00 1.05D+00 1.19D+00 1.12D+00 1.20D+00 E= -831.220306819670 Delta-E= -0.000000000233 Rises=F Damp=F DIIS: error= 2.58D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -831.220306819670 IErMin=11 ErrMin= 2.58D-07 ErrMax= 2.58D-07 EMaxC= 1.00D-01 BMatC= 9.86D-12 BMatP= 3.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.664D-04 0.170D-03 0.270D-03 0.567D-03-0.376D-03-0.620D-02 Coeff-Com: -0.170D-01-0.465D-01 0.327D-01 0.417D+00 0.619D+00 Coeff: -0.664D-04 0.170D-03 0.270D-03 0.567D-03-0.376D-03-0.620D-02 Coeff: -0.170D-01-0.465D-01 0.327D-01 0.417D+00 0.619D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=1.10D-06 DE=-2.33D-10 OVMax= 2.82D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.61D-08 CP: 1.00D+00 1.55D+00 9.77D-01 7.66D-01 7.78D-01 CP: 1.05D+00 1.06D+00 1.21D+00 1.15D+00 1.30D+00 CP: 9.78D-01 E= -831.220306820585 Delta-E= -0.000000000915 Rises=F Damp=F DIIS: error= 8.31D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -831.220306820585 IErMin=12 ErrMin= 8.31D-08 ErrMax= 8.31D-08 EMaxC= 1.00D-01 BMatC= 9.84D-13 BMatP= 9.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.867D-05 0.135D-04 0.474D-04 0.421D-03 0.540D-03 0.179D-02 Coeff-Com: -0.231D-02-0.139D-01-0.221D-01-0.242D-01 0.192D+00 0.867D+00 Coeff: -0.867D-05 0.135D-04 0.474D-04 0.421D-03 0.540D-03 0.179D-02 Coeff: -0.231D-02-0.139D-01-0.221D-01-0.242D-01 0.192D+00 0.867D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=5.20D-07 DE=-9.15D-10 OVMax= 1.22D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.36D-09 CP: 1.00D+00 1.55D+00 9.77D-01 7.66D-01 7.78D-01 CP: 1.05D+00 1.06D+00 1.21D+00 1.16D+00 1.35D+00 CP: 1.13D+00 1.16D+00 E= -831.220306820486 Delta-E= 0.000000000100 Rises=F Damp=F DIIS: error= 4.06D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -831.220306820585 IErMin=13 ErrMin= 4.06D-08 ErrMax= 4.06D-08 EMaxC= 1.00D-01 BMatC= 2.71D-13 BMatP= 9.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.945D-05-0.283D-04-0.390D-04 0.528D-04 0.280D-03 0.197D-02 Coeff-Com: 0.224D-02 0.272D-02-0.171D-01-0.951D-01-0.369D-01 0.393D+00 Coeff-Com: 0.749D+00 Coeff: 0.945D-05-0.283D-04-0.390D-04 0.528D-04 0.280D-03 0.197D-02 Coeff: 0.224D-02 0.272D-02-0.171D-01-0.951D-01-0.369D-01 0.393D+00 Coeff: 0.749D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=5.51D-09 MaxDP=1.67D-07 DE= 9.96D-11 OVMax= 4.20D-07 SCF Done: E(UB+HF-LYP) = -831.220306820 A.U. after 13 cycles Convg = 0.5513D-08 -V/T = 2.7961 S**2 = 0.7529 KE= 4.627879333989D+02 PE=-3.537967180907D+03 EE= 1.381139968137D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 Leave Link 502 at Mon Jun 9 08:28:53 2008, MaxMem= 6291456 cpu: 542.9 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 59 NBE= 58 NFC= 0 NFV= 0 NROrb= 152 NOA= 59 NOB= 58 NVA= 93 NVB= 94 **** Warning!!: The smallest beta delta epsilon is 0.86220268D-01 Leave Link 801 at Mon Jun 9 08:28:53 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 15. Will process 16 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 16900 LenC2= 2510 LenP2D= 11240. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Mon Jun 9 08:29:05 2008, MaxMem= 6291456 cpu: 11.4 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 15. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 9 08:29:05 2008, MaxMem= 6291456 cpu: 0.4 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 15. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291364. G2DrvN: will do 6 centers at a time, making 3 passes doing MaxLOS=2. G2DrvN: IPasSy=1 do centers 0 through 5. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. G2DrvN: IPasSy=1 do centers 6 through 11. G2DrvN: IPasSy=1 do centers 12 through 15. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Jun 9 08:52:53 2008, MaxMem= 6291456 cpu: 1422.4 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291364 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 2 vectors were produced by pass 15. 1 vectors were produced by pass 16. Inv2: IOpt= 1 Iter= 1 AM= 5.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 48 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.214431D+03 2 0.608772D+02 0.209127D+03 3 -0.460112D+02 -0.167377D+02 0.229669D+03 Isotropic polarizability for W= 0.000000 217.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Jun 9 09:03:43 2008, MaxMem= 6291456 cpu: 647.8 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.50609 -10.37354 -10.37295 -10.34450 -10.33752 Alpha occ. eigenvalues -- -10.33680 -3.76113 -3.75639 -3.75383 -3.75032 Alpha occ. eigenvalues -- -2.40296 -2.39926 -2.39918 -2.39836 -2.39595 Alpha occ. eigenvalues -- -2.39420 -2.39297 -2.39205 -2.38981 -2.38927 Alpha occ. eigenvalues -- -2.38892 -2.38781 -1.09623 -0.93942 -0.90508 Alpha occ. eigenvalues -- -0.77201 -0.76473 -0.66834 -0.62125 -0.60237 Alpha occ. eigenvalues -- -0.57113 -0.55752 -0.54375 -0.52637 -0.51211 Alpha occ. eigenvalues -- -0.50556 -0.50431 -0.50108 -0.49716 -0.49313 Alpha occ. eigenvalues -- -0.49035 -0.48958 -0.48942 -0.48793 -0.48703 Alpha occ. eigenvalues -- -0.48343 -0.47841 -0.47112 -0.46961 -0.46830 Alpha occ. eigenvalues -- -0.46592 -0.46374 -0.46197 -0.45236 -0.42158 Alpha occ. eigenvalues -- -0.41262 -0.40087 -0.38529 -0.34248 Alpha virt. eigenvalues -- -0.22621 -0.20595 -0.17436 -0.17368 -0.15269 Alpha virt. eigenvalues -- -0.15002 -0.13973 -0.13692 -0.10773 -0.09434 Alpha virt. eigenvalues -- -0.08823 -0.07293 -0.07002 -0.06441 -0.06132 Alpha virt. eigenvalues -- -0.04212 -0.03343 -0.02758 -0.01764 -0.01557 Alpha virt. eigenvalues -- -0.00825 -0.00524 -0.00188 0.00421 0.02333 Alpha virt. eigenvalues -- 0.02464 0.03502 0.04503 0.05618 0.06635 Alpha virt. eigenvalues -- 0.07465 0.09667 0.11745 0.12261 0.14182 Alpha virt. eigenvalues -- 0.15368 0.18238 0.18393 0.20425 0.21415 Alpha virt. eigenvalues -- 0.22854 0.24972 0.25601 0.27204 0.28296 Alpha virt. eigenvalues -- 0.29283 0.30382 0.30406 0.33944 0.34109 Alpha virt. eigenvalues -- 0.35161 0.36779 0.38377 0.38720 0.41802 Alpha virt. eigenvalues -- 0.42248 0.42770 0.44762 0.45940 0.46435 Alpha virt. eigenvalues -- 0.48835 0.49231 0.51495 0.52367 0.52890 Alpha virt. eigenvalues -- 0.54046 0.57052 0.57441 0.57549 0.58847 Alpha virt. eigenvalues -- 0.60888 0.62759 0.67313 0.68034 0.70427 Alpha virt. eigenvalues -- 0.71662 0.80874 0.85335 0.89382 0.94605 Alpha virt. eigenvalues -- 0.96648 0.97935 0.99609 1.03877 1.07980 Alpha virt. eigenvalues -- 1.09847 1.16473 1.27784 1.35820 1.51653 Alpha virt. eigenvalues -- 1.55510 1.59568 2.39999 Beta occ. eigenvalues -- -14.50597 -10.37354 -10.37295 -10.34450 -10.33752 Beta occ. eigenvalues -- -10.33680 -3.75986 -3.75606 -3.75375 -3.75015 Beta occ. eigenvalues -- -2.40162 -2.39878 -2.39870 -2.39800 -2.39566 Beta occ. eigenvalues -- -2.39394 -2.39288 -2.39214 -2.38995 -2.38907 Beta occ. eigenvalues -- -2.38876 -2.38778 -1.09610 -0.93937 -0.90506 Beta occ. eigenvalues -- -0.77198 -0.76468 -0.66826 -0.62121 -0.60234 Beta occ. eigenvalues -- -0.57111 -0.55711 -0.54363 -0.52368 -0.51064 Beta occ. eigenvalues -- -0.50364 -0.50281 -0.50092 -0.49469 -0.49095 Beta occ. eigenvalues -- -0.48903 -0.48687 -0.48662 -0.48484 -0.48458 Beta occ. eigenvalues -- -0.48262 -0.47780 -0.47045 -0.46924 -0.46792 Beta occ. eigenvalues -- -0.46545 -0.46322 -0.46018 -0.45166 -0.42142 Beta occ. eigenvalues -- -0.41185 -0.40087 -0.37579 Beta virt. eigenvalues -- -0.28957 -0.22018 -0.19976 -0.17340 -0.17041 Beta virt. eigenvalues -- -0.15002 -0.14375 -0.13145 -0.12793 -0.10483 Beta virt. eigenvalues -- -0.09387 -0.08729 -0.07162 -0.06945 -0.06316 Beta virt. eigenvalues -- -0.05855 -0.04032 -0.03195 -0.02567 -0.01600 Beta virt. eigenvalues -- -0.01131 -0.00478 -0.00384 0.00049 0.00643 Beta virt. eigenvalues -- 0.02496 0.02620 0.03922 0.04531 0.05633 Beta virt. eigenvalues -- 0.06842 0.07503 0.09664 0.11918 0.12269 Beta virt. eigenvalues -- 0.14203 0.15486 0.18253 0.18616 0.20460 Beta virt. eigenvalues -- 0.21420 0.22853 0.24979 0.25645 0.27219 Beta virt. eigenvalues -- 0.28302 0.29289 0.30403 0.30488 0.33968 Beta virt. eigenvalues -- 0.34134 0.35870 0.37024 0.38555 0.39159 Beta virt. eigenvalues -- 0.42778 0.43001 0.43574 0.45078 0.46057 Beta virt. eigenvalues -- 0.46759 0.49493 0.49522 0.51594 0.52760 Beta virt. eigenvalues -- 0.53010 0.54192 0.57220 0.57553 0.57633 Beta virt. eigenvalues -- 0.59065 0.61065 0.63073 0.67577 0.68127 Beta virt. eigenvalues -- 0.70772 0.72035 0.81016 0.85439 0.89619 Beta virt. eigenvalues -- 0.94606 0.96673 0.97936 0.99609 1.03886 Beta virt. eigenvalues -- 1.07980 1.09880 1.16717 1.27785 1.35876 Beta virt. eigenvalues -- 1.51884 1.55548 1.59797 2.40111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.219172 0.475104 -0.071650 -0.024391 -0.169666 0.414064 2 C 0.475104 5.022538 0.517492 -0.049642 -0.024432 -0.046343 3 C -0.071650 0.517492 4.975408 0.517809 -0.071312 -0.031129 4 C -0.024391 -0.049642 0.517809 5.017913 0.475306 -0.045953 5 C -0.169666 -0.024432 -0.071312 0.475306 5.217506 0.415277 6 N 0.414064 -0.046343 -0.031129 -0.045953 0.415277 6.475107 7 H 0.004254 -0.025514 0.332869 -0.025008 0.004291 -0.000166 8 H 0.332687 -0.031853 0.005459 -0.000684 0.003693 -0.027587 9 H -0.022614 0.323651 -0.015117 0.004117 0.000667 0.003288 10 H 0.000683 0.004100 -0.015381 0.324428 -0.022445 0.003262 11 H 0.003678 -0.000664 0.005461 -0.031311 0.333144 -0.027491 12 Ag -0.006241 0.000992 -0.003282 0.000888 -0.006171 0.126305 13 Ag -0.000048 -0.000064 -0.000034 -0.000059 -0.000051 -0.004145 14 Ag 0.000230 -0.000024 0.000065 0.000003 0.000360 -0.001319 15 Ag 0.000080 -0.000007 0.000000 -0.000011 0.000072 -0.000023 7 8 9 10 11 12 1 C 0.004254 0.332687 -0.022614 0.000683 0.003678 -0.006241 2 C -0.025514 -0.031853 0.323651 0.004100 -0.000664 0.000992 3 C 0.332869 0.005459 -0.015117 -0.015381 0.005461 -0.003282 4 C -0.025008 -0.000684 0.004117 0.324428 -0.031311 0.000888 5 C 0.004291 0.003693 0.000667 -0.022445 0.333144 -0.006171 6 N -0.000166 -0.027587 0.003288 0.003262 -0.027491 0.126305 7 H 0.438129 -0.000059 -0.001946 -0.001959 -0.000057 0.000221 8 H -0.000059 0.469754 0.000539 0.000002 -0.000119 0.001094 9 H -0.001946 0.000539 0.446520 -0.000080 0.000002 0.000737 10 H -0.001959 0.000002 -0.000080 0.442118 0.000472 0.000717 11 H -0.000057 -0.000119 0.000002 0.000472 0.465229 0.000892 12 Ag 0.000221 0.001094 0.000737 0.000717 0.000892 18.407285 13 Ag -0.000003 -0.000058 0.000025 0.000025 -0.000014 0.148447 14 Ag -0.000024 0.000618 0.000042 0.000036 0.000569 0.080636 15 Ag 0.000000 0.000045 0.000000 0.000001 0.000050 -0.004644 13 14 15 1 C -0.000048 0.000230 0.000080 2 C -0.000064 -0.000024 -0.000007 3 C -0.000034 0.000065 0.000000 4 C -0.000059 0.000003 -0.000011 5 C -0.000051 0.000360 0.000072 6 N -0.004145 -0.001319 -0.000023 7 H -0.000003 -0.000024 0.000000 8 H -0.000058 0.000618 0.000045 9 H 0.000025 0.000042 0.000000 10 H 0.000025 0.000036 0.000001 11 H -0.000014 0.000569 0.000050 12 Ag 0.148447 0.080636 -0.004644 13 Ag 18.590734 0.121801 -0.021173 14 Ag 0.121801 18.481344 0.074574 15 Ag -0.021173 0.074574 18.864528 Mulliken atomic charges: 1 1 C -0.155343 2 C -0.165336 3 C -0.146658 4 C -0.163405 5 C -0.156241 6 N -0.253147 7 H 0.274971 8 H 0.246470 9 H 0.260169 10 H 0.264021 11 H 0.250160 12 Ag 0.252125 13 Ag 0.164615 14 Ag 0.241090 15 Ag 0.086508 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.091127 2 C 0.094833 3 C 0.128313 4 C 0.100616 5 C 0.093919 6 N -0.253147 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.252125 13 Ag 0.164615 14 Ag 0.241090 15 Ag 0.086508 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000074 0.000059 0.000037 -0.000032 0.000248 -0.000577 2 C 0.000059 0.000160 -0.000092 0.000026 -0.000040 0.000010 3 C 0.000037 -0.000092 0.000164 -0.000080 0.000039 -0.000020 4 C -0.000032 0.000026 -0.000080 0.000169 0.000044 0.000004 5 C 0.000248 -0.000040 0.000039 0.000044 0.000108 -0.000648 6 N -0.000577 0.000010 -0.000020 0.000004 -0.000648 0.009226 7 H -0.000008 0.000018 -0.000039 0.000016 -0.000009 0.000005 8 H -0.000013 -0.000001 0.000000 0.000000 0.000002 -0.000018 9 H -0.000039 0.000022 -0.000017 0.000003 -0.000006 0.000013 10 H -0.000005 0.000004 -0.000013 0.000021 -0.000038 0.000012 11 H 0.000002 0.000000 0.000000 0.000001 -0.000006 -0.000020 12 Ag 0.000127 -0.000071 0.000030 -0.000055 0.000218 -0.005152 13 Ag 0.000137 -0.000012 0.000004 -0.000010 0.000152 -0.001702 14 Ag -0.000027 0.000042 -0.000005 0.000035 -0.000044 0.001625 15 Ag -0.000023 0.000008 -0.000001 0.000008 -0.000035 0.000355 7 8 9 10 11 12 1 C -0.000008 -0.000013 -0.000039 -0.000005 0.000002 0.000127 2 C 0.000018 -0.000001 0.000022 0.000004 0.000000 -0.000071 3 C -0.000039 0.000000 -0.000017 -0.000013 0.000000 0.000030 4 C 0.000016 0.000000 0.000003 0.000021 0.000001 -0.000055 5 C -0.000009 0.000002 -0.000006 -0.000038 -0.000006 0.000218 6 N 0.000005 -0.000018 0.000013 0.000012 -0.000020 -0.005152 7 H 0.000010 0.000000 0.000003 0.000003 0.000000 0.000000 8 H 0.000000 0.000033 0.000001 0.000000 0.000000 0.000076 9 H 0.000003 0.000001 0.000062 0.000000 0.000000 0.000008 10 H 0.000003 0.000000 0.000000 0.000059 0.000001 0.000006 11 H 0.000000 0.000000 0.000000 0.000001 0.000035 0.000067 12 Ag 0.000000 0.000076 0.000008 0.000006 0.000067 0.049957 13 Ag 0.000000 0.000029 0.000002 0.000002 0.000027 0.048929 14 Ag -0.000002 -0.000034 -0.000009 -0.000008 -0.000031 -0.020288 15 Ag 0.000000 -0.000004 -0.000001 -0.000001 -0.000004 -0.012007 13 14 15 1 C 0.000137 -0.000027 -0.000023 2 C -0.000012 0.000042 0.000008 3 C 0.000004 -0.000005 -0.000001 4 C -0.000010 0.000035 0.000008 5 C 0.000152 -0.000044 -0.000035 6 N -0.001702 0.001625 0.000355 7 H 0.000000 -0.000002 0.000000 8 H 0.000029 -0.000034 -0.000004 9 H 0.000002 -0.000009 -0.000001 10 H 0.000002 -0.000008 -0.000001 11 H 0.000027 -0.000031 -0.000004 12 Ag 0.048929 -0.020288 -0.012007 13 Ag 0.193377 -0.032664 -0.029790 14 Ag -0.032664 -0.002325 0.019015 15 Ag -0.029790 0.019015 0.813304 Mulliken atomic spin densities: 1 1 C -0.000041 2 C 0.000133 3 C 0.000007 4 C 0.000149 5 C -0.000015 6 N 0.003114 7 H -0.000003 8 H 0.000072 9 H 0.000043 10 H 0.000042 11 H 0.000072 12 Ag 0.061844 13 Ag 0.178479 14 Ag -0.034720 15 Ag 0.790826 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.107310 2 C -0.118155 3 C 0.126527 4 C -0.116811 5 C 0.105690 6 N -0.419414 7 H 0.087356 8 H 0.072356 9 H 0.075265 10 H 0.079046 11 H 0.075123 12 Ag 0.436898 13 Ag 0.173323 14 Ag 0.041535 15 Ag 0.273951 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.179665 2 C -0.042890 3 C 0.213883 4 C -0.037765 5 C 0.180813 6 N -0.419414 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.436898 13 Ag 0.173323 14 Ag 0.041535 15 Ag 0.273951 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 10586.9368 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.4528 Y= 0.5119 Z= -11.2978 Tot= 16.8218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6213 YY= -92.3660 ZZ= -22.4123 XY= 10.1328 XZ= -51.4218 YZ= -3.8704 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1786 YY= -36.5661 ZZ= 33.3875 XY= 10.1328 XZ= -51.4218 YZ= -3.8704 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -556.5434 YYY= 15.4362 ZZZ= 535.2333 XYY= -219.4553 XXY= 102.4791 XXZ= 42.2081 XZZ= 30.5926 YZZ= 25.0102 YYZ= 219.7919 XYZ= -95.3366 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4541.5134 YYYY= -1071.1523 ZZZZ= -7762.3552 XXXY= 277.2677 XXXZ= 1876.2617 YYYX= -266.9925 YYYZ= 77.4896 ZZZX= 1738.2092 ZZZY= -26.6333 XXYY= -896.5613 XXZZ= -1172.0719 YYZZ= -1395.0853 XXYZ= -605.5296 YYXZ= 781.5323 ZZXY= 362.8604 N-N= 8.628189725510D+02 E-N=-3.537967185213D+03 KE= 4.627879333989D+02 Exact polarizability: 214.431 60.877 209.127 -46.011 -16.738 229.669 Approx polarizability: 331.834 87.957 334.067 -41.855 -17.770 310.970 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00012 -0.13642 -0.04868 -0.04551 2 C(13) 0.00005 0.05655 0.02018 0.01886 3 C(13) 0.00001 0.00967 0.00345 0.00323 4 C(13) 0.00006 0.06951 0.02480 0.02319 5 C(13) -0.00011 -0.12410 -0.04428 -0.04140 6 N(14) 0.00575 1.85737 0.66275 0.61955 7 H(1) 0.00000 0.00284 0.00101 0.00095 8 H(1) 0.00001 0.04512 0.01610 0.01505 9 H(1) 0.00002 0.08090 0.02887 0.02699 10 H(1) 0.00002 0.08153 0.02909 0.02719 11 H(1) 0.00001 0.05557 0.01983 0.01854 12 Ag(107 0.00000 -0.00069 -0.00025 -0.00023 13 Ag(107 0.00002 -0.00341 -0.00122 -0.00114 14 Ag(107 0.00001 -0.00113 -0.00040 -0.00038 15 Ag(107 0.00012 -0.02115 -0.00755 -0.00706 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000568 -0.000892 0.000324 2 Atom -0.000108 -0.000336 0.000444 3 Atom -0.000156 -0.000232 0.000387 4 Atom -0.000334 -0.000357 0.000691 5 Atom -0.000794 -0.000193 0.000987 6 Atom -0.004533 -0.003043 0.007576 7 Atom -0.000107 -0.000172 0.000279 8 Atom 0.000099 -0.000312 0.000213 9 Atom -0.000003 -0.000190 0.000194 10 Atom -0.000207 -0.000212 0.000418 11 Atom -0.000444 -0.000422 0.000866 12 Atom -0.005328 0.000658 0.004671 13 Atom -0.008054 -0.002078 0.010132 14 Atom 0.007116 0.007178 -0.014294 15 Atom 0.008828 0.009466 -0.018294 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000203 -0.000761 0.000211 2 Atom 0.000014 -0.000509 0.000095 3 Atom 0.000047 -0.000265 -0.000012 4 Atom 0.000106 -0.000253 -0.000137 5 Atom -0.000166 -0.000157 -0.000648 6 Atom 0.000255 -0.001668 0.004078 7 Atom 0.000017 -0.000182 -0.000006 8 Atom -0.000191 -0.000738 0.000288 9 Atom -0.000053 -0.000325 0.000088 10 Atom 0.000037 -0.000073 -0.000134 11 Atom 0.000110 0.000033 -0.000385 12 Atom 0.001036 0.003686 0.008959 13 Atom 0.000402 0.001503 0.010503 14 Atom 0.020838 -0.007046 -0.008763 15 Atom 0.031695 -0.011018 -0.010947 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0009 -0.125 -0.045 -0.042 0.0724 0.9899 -0.1221 1 C(13) Bbb -0.0003 -0.043 -0.015 -0.014 0.6547 0.0452 0.7546 Bcc 0.0013 0.169 0.060 0.056 0.7524 -0.1345 -0.6448 Baa -0.0004 -0.060 -0.021 -0.020 0.7290 -0.4972 0.4705 2 C(13) Bbb -0.0003 -0.041 -0.015 -0.014 0.4591 0.8650 0.2026 Bcc 0.0008 0.101 0.036 0.034 -0.5077 0.0683 0.8588 Baa -0.0003 -0.039 -0.014 -0.013 0.7734 -0.5624 0.2923 3 C(13) Bbb -0.0002 -0.028 -0.010 -0.009 0.5082 0.8258 0.2443 Bcc 0.0005 0.067 0.024 0.022 -0.3788 -0.0404 0.9246 Baa -0.0005 -0.061 -0.022 -0.021 0.7411 -0.6662 0.0833 4 C(13) Bbb -0.0003 -0.042 -0.015 -0.014 0.6296 0.7327 0.2585 Bcc 0.0008 0.104 0.037 0.035 -0.2333 -0.1391 0.9624 Baa -0.0009 -0.122 -0.043 -0.041 0.8921 0.3997 0.2106 5 C(13) Bbb -0.0004 -0.050 -0.018 -0.017 -0.4502 0.8250 0.3416 Bcc 0.0013 0.171 0.061 0.057 -0.0372 -0.3995 0.9160 Baa -0.0053 -0.206 -0.074 -0.069 0.7609 -0.5841 0.2825 6 N(14) Bbb -0.0038 -0.146 -0.052 -0.049 0.6396 0.7486 -0.1749 Bcc 0.0091 0.352 0.126 0.117 -0.1093 0.3138 0.9432 Baa -0.0002 -0.101 -0.036 -0.034 0.7384 -0.6140 0.2788 7 H(1) Bbb -0.0002 -0.086 -0.031 -0.029 0.5643 0.7890 0.2429 Bcc 0.0004 0.187 0.067 0.062 -0.3691 -0.0220 0.9291 Baa -0.0006 -0.319 -0.114 -0.107 0.6679 -0.2572 0.6984 8 H(1) Bbb -0.0004 -0.206 -0.074 -0.069 0.3617 0.9323 -0.0025 Bcc 0.0010 0.526 0.188 0.175 -0.6505 0.2543 0.7157 Baa -0.0002 -0.132 -0.047 -0.044 0.7578 -0.2395 0.6069 9 H(1) Bbb -0.0002 -0.109 -0.039 -0.036 0.2857 0.9581 0.0212 Bcc 0.0005 0.241 0.086 0.080 -0.5866 0.1573 0.7945 Baa -0.0003 -0.135 -0.048 -0.045 -0.5142 0.8501 0.1138 10 H(1) Bbb -0.0002 -0.108 -0.039 -0.036 0.8494 0.4865 0.2044 Bcc 0.0005 0.243 0.087 0.081 -0.1184 -0.2018 0.9722 Baa -0.0006 -0.324 -0.116 -0.108 -0.5727 0.7899 0.2193 11 H(1) Bbb -0.0004 -0.194 -0.069 -0.065 0.8198 0.5525 0.1508 Bcc 0.0010 0.519 0.185 0.173 0.0020 -0.2661 0.9639 Baa -0.0078 0.168 0.060 0.056 0.6352 0.5248 -0.5666 12 Ag(107 Bbb -0.0048 0.104 0.037 0.035 0.7474 -0.6027 0.2797 Bcc 0.0125 -0.272 -0.097 -0.091 0.1947 0.6011 0.7751 Baa -0.0085 0.185 0.066 0.062 0.7169 0.5814 -0.3848 13 Ag(107 Bbb -0.0077 0.168 0.060 0.056 0.6944 -0.6443 0.3204 Bcc 0.0163 -0.353 -0.126 -0.118 0.0617 0.4969 0.8656 Baa -0.0174 0.378 0.135 0.126 -0.0501 0.3724 0.9267 14 Ag(107 Bbb -0.0133 0.289 0.103 0.096 0.7305 -0.6191 0.2883 Bcc 0.0308 -0.667 -0.238 -0.223 0.6811 0.6914 -0.2410 Baa -0.0226 0.490 0.175 0.163 0.7297 -0.6345 0.2549 15 Ag(107 Bbb -0.0221 0.479 0.171 0.160 -0.0238 0.3489 0.9369 Bcc 0.0447 -0.969 -0.346 -0.323 0.6834 0.6897 -0.2395 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 9 09:03:45 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 4.89930097D+00 2.01408722D-01-4.44489689D+00 Polarizability= 2.14431032D+02 6.08771682D+01 2.09127340D+02 -4.60112063D+01-1.67376964D+01 2.29668689D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000539687 0.000389558 0.000358939 2 6 0.000013921 0.000007028 -0.000634748 3 6 -0.000071381 0.000043749 0.000528460 4 6 0.000239647 -0.000170406 -0.000260021 5 6 0.000445861 -0.000335003 0.000438066 6 7 0.000305395 -0.000236323 -0.001658708 7 1 0.000073297 -0.000039137 -0.000011071 8 1 -0.000093018 0.000073558 0.000081944 9 1 0.000048686 -0.000022561 0.000147462 10 1 -0.000068540 0.000059943 0.000052028 11 1 0.000032488 -0.000030341 0.000216554 12 47 -0.000453681 0.000380064 0.002223801 13 47 0.000150559 0.000044798 0.000085738 14 47 -0.000036764 -0.000123171 -0.000187318 15 47 -0.000046784 -0.000041756 0.000508598 ------------------------------------------------------------------- Cartesian Forces: Max 0.002223801 RMS 0.000484718 Leave Link 716 at Mon Jun 9 09:03:46 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 1 EMax= 8.38D-04 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 1.84D-02 Max difference between analytic and numerical Polarizability IMax= 6 EMax= 1.50D-01 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 3 KMax= 3 EMax= 2.76D+00 Final packed hyperpolarizability: K= 1 block: 1 1 0.140763D+04 K= 2 block: 1 2 1 0.897122D+03 2 0.768590D+03 0.675853D+03 K= 3 block: 1 2 3 1 -0.842344D+03 2 -0.720133D+03 -0.105278D+04 3 0.375640D+03 0.123161D+03 -0.107037D+04 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 43 EMax= 1.99D-02 Leave Link 106 at Mon Jun 9 09:03:46 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 4.98535741D+00 2.32768191D-01-4.87643745D+00 Polarizability= 2.12699522D+02 5.94497438D+01 2.07038754D+02 -4.51482994D+01-1.64772735D+01 2.27206422D+02 HyperPolar = 1.40762969D+03 8.97121939D+02 7.68590490D+02 6.75852868D+02-8.42344184D+02-7.20133352D+02 -1.05277942D+03 3.75639501D+02 1.23160702D+02 -1.07037051D+03 Full mass-weighted force constant matrix: Low frequencies --- -5.3932 0.0002 0.0003 1.7251 3.3178 6.1882 Low frequencies --- 9.0395 10.3507 13.2523 Diagonal vibrational polarizability: 102.3654937 124.4140685 53.5338726 Diagonal vibrational hyperpolarizability: 2228.7506135 4487.9256828 -3062.2647493 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 8.5738 10.2102 13.2257 Red. masses -- 20.7733 6.8750 8.7580 Frc consts -- 0.0009 0.0004 0.0009 IR Inten -- 0.2549 0.2102 0.2617 Raman Activ -- 6.3241 5.5854 3.7676 Depolar (P) -- 0.7459 0.7500 0.7499 Depolar (U) -- 0.8545 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.06 -0.14 -0.21 0.02 0.15 0.19 0.01 2 6 0.10 0.07 -0.06 -0.14 -0.22 0.02 0.16 0.19 0.01 3 6 0.20 0.19 -0.06 0.01 -0.03 0.02 0.02 -0.01 0.00 4 6 0.25 0.26 -0.07 0.15 0.17 0.01 -0.12 -0.20 -0.01 5 6 0.20 0.21 -0.07 0.14 0.17 0.01 -0.12 -0.19 -0.01 6 7 0.11 0.09 -0.07 -0.01 -0.02 0.01 0.01 0.01 0.00 7 1 0.23 0.24 -0.06 0.02 -0.03 0.02 0.03 -0.02 0.00 8 1 -0.02 -0.07 -0.06 -0.26 -0.36 0.02 0.26 0.34 0.02 9 1 0.06 0.01 -0.06 -0.25 -0.38 0.02 0.28 0.34 0.02 10 1 0.32 0.36 -0.07 0.27 0.32 0.01 -0.23 -0.36 -0.02 11 1 0.23 0.26 -0.08 0.25 0.32 0.00 -0.23 -0.33 -0.02 12 47 0.04 0.02 -0.07 -0.01 0.00 0.01 0.00 0.01 -0.01 13 47 -0.08 -0.09 -0.01 0.04 -0.01 0.00 0.08 -0.07 0.03 14 47 -0.04 -0.09 -0.16 -0.10 0.10 -0.02 -0.14 0.10 -0.06 15 47 -0.03 0.06 0.30 0.08 -0.07 0.00 0.04 -0.03 0.04 4 5 6 A A A Frequencies -- 21.1967 28.8227 78.9992 Red. masses -- 13.6651 13.3137 42.4698 Frc consts -- 0.0036 0.0065 0.1562 IR Inten -- 0.8934 0.3144 1.3724 Raman Activ -- 2.8661 0.2680 9.5429 Depolar (P) -- 0.7382 0.7454 0.1854 Depolar (U) -- 0.8494 0.8541 0.3128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.08 0.00 -0.05 0.01 0.15 0.13 0.13 -0.07 2 6 -0.20 -0.24 -0.01 0.08 -0.12 0.21 -0.02 -0.06 -0.08 3 6 -0.26 -0.30 0.00 0.19 -0.20 0.08 -0.10 -0.17 -0.08 4 6 -0.18 -0.19 0.02 0.18 -0.14 -0.10 -0.01 -0.06 -0.07 5 6 -0.04 -0.04 0.03 0.05 -0.01 -0.14 0.13 0.14 -0.07 6 7 0.01 0.01 0.02 -0.06 0.06 -0.02 0.19 0.22 -0.07 7 1 -0.36 -0.42 0.00 0.29 -0.29 0.12 -0.22 -0.33 -0.08 8 1 -0.02 -0.04 -0.01 -0.14 0.07 0.24 0.20 0.22 -0.08 9 1 -0.26 -0.31 -0.02 0.09 -0.16 0.35 -0.07 -0.13 -0.08 10 1 -0.22 -0.23 0.03 0.26 -0.20 -0.20 -0.06 -0.12 -0.07 11 1 0.02 0.04 0.04 0.03 0.03 -0.28 0.20 0.22 -0.06 12 47 0.14 0.16 0.02 -0.19 0.17 -0.07 0.17 0.20 -0.04 13 47 -0.07 -0.01 0.12 0.08 -0.07 0.04 0.14 0.08 -0.19 14 47 0.01 -0.04 -0.14 0.06 -0.05 0.01 -0.05 0.01 0.19 15 47 0.01 0.00 -0.01 0.00 0.00 0.00 -0.30 -0.31 0.10 7 8 9 A A A Frequencies -- 95.2956 105.4205 117.2865 Red. masses -- 18.9689 6.3732 30.2711 Frc consts -- 0.1015 0.0417 0.2453 IR Inten -- 0.8400 0.6689 0.6297 Raman Activ -- 3.5395 8.7276 14.9684 Depolar (P) -- 0.6900 0.3687 0.2105 Depolar (U) -- 0.8166 0.5388 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.07 0.22 0.14 0.20 0.07 -0.13 -0.10 0.18 2 6 -0.03 0.07 0.23 -0.05 -0.04 0.06 -0.02 0.06 0.18 3 6 0.03 0.15 0.23 -0.17 -0.19 0.06 0.05 0.16 0.19 4 6 -0.04 0.07 0.22 -0.05 -0.03 0.07 -0.03 0.06 0.18 5 6 -0.13 -0.07 0.22 0.13 0.21 0.08 -0.14 -0.09 0.18 6 7 -0.17 -0.12 0.21 0.20 0.29 0.07 -0.17 -0.15 0.16 7 1 0.11 0.27 0.23 -0.33 -0.40 0.06 0.15 0.30 0.19 8 1 -0.18 -0.12 0.23 0.22 0.31 0.06 -0.18 -0.16 0.18 9 1 0.00 0.11 0.23 -0.11 -0.12 0.05 0.02 0.11 0.18 10 1 0.00 0.11 0.22 -0.12 -0.11 0.08 0.01 0.11 0.18 11 1 -0.18 -0.13 0.22 0.22 0.32 0.09 -0.19 -0.16 0.19 12 47 -0.05 0.00 0.13 -0.05 -0.04 0.03 0.12 0.18 0.05 13 47 0.14 0.12 -0.11 0.00 -0.02 -0.06 -0.07 -0.22 -0.27 14 47 0.03 -0.07 -0.21 -0.01 -0.02 -0.02 -0.11 -0.07 0.13 15 47 -0.06 -0.06 0.02 0.03 0.03 -0.01 0.12 0.12 -0.05 10 11 12 A A A Frequencies -- 142.9075 159.2335 206.2922 Red. masses -- 5.6330 41.0119 19.0143 Frc consts -- 0.0678 0.6127 0.4768 IR Inten -- 0.0256 1.2045 11.6784 Raman Activ -- 0.2680 18.3252 19.9749 Depolar (P) -- 0.7495 0.1923 0.1700 Depolar (U) -- 0.8568 0.3226 0.2906 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.15 -0.10 -0.06 0.05 0.24 0.05 -0.04 -0.27 2 6 0.04 -0.02 -0.17 -0.05 0.04 0.25 0.05 -0.04 -0.29 3 6 -0.08 0.07 -0.03 -0.06 0.03 0.25 0.07 -0.04 -0.31 4 6 -0.05 0.03 0.18 -0.06 0.04 0.22 0.08 -0.06 -0.26 5 6 0.12 -0.10 0.22 -0.07 0.06 0.21 0.08 -0.06 -0.25 6 7 0.23 -0.19 0.09 -0.06 0.05 0.18 0.05 -0.04 -0.18 7 1 -0.21 0.17 -0.07 -0.05 0.02 0.26 0.07 -0.04 -0.31 8 1 0.29 -0.23 -0.20 -0.08 0.06 0.26 0.07 -0.06 -0.30 9 1 0.01 0.00 -0.34 -0.05 0.03 0.25 0.06 -0.04 -0.26 10 1 -0.14 0.10 0.30 -0.05 0.03 0.20 0.06 -0.04 -0.24 11 1 0.15 -0.13 0.38 -0.07 0.06 0.21 0.07 -0.06 -0.28 12 47 -0.07 0.05 -0.03 0.01 -0.04 -0.08 -0.07 0.06 0.30 13 47 0.00 -0.01 0.00 -0.16 -0.22 -0.05 -0.03 -0.07 -0.07 14 47 0.01 0.00 0.00 0.31 0.35 -0.08 0.07 0.06 -0.04 15 47 0.00 0.00 0.00 -0.12 -0.12 0.04 -0.01 -0.01 0.00 13 14 15 A A A Frequencies -- 399.9306 437.2653 650.8696 Red. masses -- 2.5920 3.6582 7.0331 Frc consts -- 0.2443 0.4121 1.7554 IR Inten -- 0.0007 1.8283 9.2871 Raman Activ -- 0.1475 0.2142 2.7235 Depolar (P) -- 0.7500 0.2758 0.2790 Depolar (U) -- 0.8571 0.4324 0.4362 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.15 0.00 -0.06 -0.08 0.00 0.18 -0.13 0.01 2 6 -0.11 -0.16 0.00 -0.10 -0.14 0.00 0.20 -0.15 0.07 3 6 0.00 0.00 0.00 0.15 0.21 0.00 -0.09 0.06 0.37 4 6 0.11 0.15 0.00 -0.10 -0.14 0.00 -0.20 0.15 -0.07 5 6 -0.11 -0.15 0.00 -0.05 -0.07 0.00 -0.16 0.12 -0.11 6 7 0.00 0.00 0.00 0.17 0.23 0.00 0.09 -0.06 -0.35 7 1 0.00 0.00 0.00 0.38 0.52 0.01 -0.10 0.06 0.37 8 1 0.30 0.41 0.01 -0.13 -0.17 0.00 -0.02 0.01 0.23 9 1 -0.24 -0.33 -0.01 -0.22 -0.29 0.00 0.15 -0.10 -0.28 10 1 0.24 0.33 0.01 -0.22 -0.30 -0.01 0.01 0.00 -0.33 11 1 -0.30 -0.41 -0.01 -0.12 -0.17 0.00 -0.09 0.06 0.21 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 665.4729 729.2699 786.4799 Red. masses -- 6.4522 1.6983 1.6904 Frc consts -- 1.6835 0.5322 0.6160 IR Inten -- 0.0034 55.2551 49.8011 Raman Activ -- 6.9386 0.1880 0.0925 Depolar (P) -- 0.7500 0.4840 0.1921 Depolar (U) -- 0.8571 0.6523 0.3223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.09 -0.28 0.05 0.07 0.00 -0.07 -0.09 0.00 2 6 0.24 -0.18 -0.17 -0.07 -0.10 0.00 0.01 0.02 0.00 3 6 0.12 -0.09 0.04 0.03 0.04 0.00 -0.07 -0.10 0.00 4 6 0.13 -0.10 0.31 -0.07 -0.10 0.00 0.01 0.02 0.00 5 6 -0.22 0.16 0.16 0.05 0.07 0.00 -0.07 -0.09 0.00 6 7 -0.11 0.08 -0.04 -0.07 -0.09 0.00 0.08 0.10 0.00 7 1 -0.20 0.15 -0.08 0.32 0.43 0.01 0.21 0.29 0.01 8 1 -0.19 0.14 -0.22 0.32 0.44 0.01 0.09 0.13 0.00 9 1 0.28 -0.20 0.02 0.10 0.14 0.00 0.36 0.50 0.01 10 1 0.24 -0.18 0.17 0.10 0.14 0.00 0.36 0.50 0.01 11 1 -0.25 0.18 0.05 0.32 0.44 0.01 0.09 0.12 0.00 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 916.5610 981.6910 1017.8847 Red. masses -- 1.2532 1.3369 6.9185 Frc consts -- 0.6203 0.7591 4.2234 IR Inten -- 0.0016 0.0062 28.0000 Raman Activ -- 0.0833 0.4348 67.6209 Depolar (P) -- 0.7437 0.7440 0.0810 Depolar (U) -- 0.8530 0.8532 0.1499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.08 0.00 0.13 -0.10 0.16 2 6 -0.04 -0.05 0.00 0.02 0.03 0.00 0.26 -0.19 -0.08 3 6 0.00 0.00 0.00 0.05 0.06 0.00 0.05 -0.03 -0.21 4 6 0.04 0.05 0.00 0.02 0.03 0.00 -0.19 0.14 -0.25 5 6 0.05 0.07 0.00 -0.06 -0.08 0.00 -0.18 0.13 0.05 6 7 0.00 0.00 0.00 0.01 0.02 0.00 -0.08 0.06 0.35 7 1 0.00 0.00 0.00 -0.29 -0.40 -0.01 0.06 -0.04 -0.24 8 1 0.29 0.39 0.01 0.34 0.46 0.01 0.10 -0.08 0.23 9 1 0.30 0.41 0.01 -0.11 -0.15 0.00 0.29 -0.21 -0.13 10 1 -0.30 -0.41 -0.01 -0.11 -0.15 0.00 -0.18 0.13 -0.31 11 1 -0.29 -0.39 -0.01 0.34 0.46 0.01 -0.18 0.14 0.13 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1024.7218 1058.0442 1062.0365 Red. masses -- 1.4434 5.1988 1.3643 Frc consts -- 0.8930 3.4290 0.9067 IR Inten -- 0.0008 7.6661 0.2536 Raman Activ -- 0.2458 42.7080 0.0825 Depolar (P) -- 0.7460 0.2160 0.6931 Depolar (U) -- 0.8545 0.3553 0.8187 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 0.00 -0.10 0.08 -0.22 -0.01 -0.02 0.00 2 6 -0.06 -0.08 0.00 0.09 -0.06 -0.07 0.05 0.07 0.00 3 6 0.00 0.00 0.00 -0.08 0.06 0.33 -0.08 -0.10 0.00 4 6 0.06 0.08 0.00 -0.04 0.03 -0.12 0.05 0.07 0.00 5 6 -0.06 -0.08 0.00 0.19 -0.14 -0.12 -0.01 -0.02 0.00 6 7 0.00 0.00 0.00 -0.07 0.05 0.27 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 -0.10 0.05 0.35 0.41 0.56 0.01 8 1 -0.28 -0.39 -0.01 0.06 -0.04 -0.41 0.09 0.12 0.00 9 1 0.29 0.40 0.01 0.05 -0.03 -0.27 -0.28 -0.38 -0.01 10 1 -0.29 -0.40 -0.01 0.08 -0.05 -0.25 -0.27 -0.38 -0.01 11 1 0.29 0.39 0.01 0.14 -0.09 -0.39 0.09 0.12 0.00 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1089.4261 1094.3853 1208.4454 Red. masses -- 1.9406 1.8666 1.0822 Frc consts -- 1.3570 1.3172 0.9312 IR Inten -- 28.2740 1.4962 2.0578 Raman Activ -- 2.1701 0.0317 3.2325 Depolar (P) -- 0.2346 0.7300 0.7500 Depolar (U) -- 0.3800 0.8439 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.08 -0.05 0.03 -0.03 0.12 0.00 0.00 0.00 2 6 0.10 -0.07 0.06 0.08 -0.06 -0.04 0.00 0.00 -0.04 3 6 0.01 -0.01 -0.05 -0.08 0.06 -0.03 0.05 -0.03 0.02 4 6 -0.11 0.08 -0.02 0.04 -0.03 0.08 -0.02 0.01 0.03 5 6 0.11 -0.08 0.03 0.08 -0.06 -0.08 0.00 0.00 0.00 6 7 0.02 -0.01 -0.06 -0.08 0.06 -0.03 -0.02 0.01 -0.01 7 1 0.03 -0.01 -0.06 -0.45 0.34 -0.17 0.52 -0.38 0.19 8 1 -0.22 0.17 0.07 -0.18 0.13 0.36 -0.07 0.05 0.07 9 1 0.18 -0.15 0.57 0.04 -0.02 -0.33 -0.08 0.07 -0.50 10 1 -0.41 0.29 0.34 -0.13 0.09 0.31 -0.29 0.21 0.36 11 1 0.16 -0.12 0.23 0.02 -0.01 -0.41 -0.02 0.02 -0.10 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1254.4546 1318.4048 1400.2208 Red. masses -- 1.2236 8.4535 1.2012 Frc consts -- 1.1345 8.6573 1.3876 IR Inten -- 19.0523 0.3206 2.0443 Raman Activ -- 9.8042 0.0918 0.3233 Depolar (P) -- 0.2465 0.7499 0.7500 Depolar (U) -- 0.3955 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 0.03 0.25 -0.18 -0.22 -0.03 0.02 0.04 2 6 0.01 -0.01 -0.04 0.03 -0.03 0.24 0.00 0.00 0.03 3 6 0.00 0.00 -0.01 -0.19 0.14 -0.07 0.06 -0.04 0.02 4 6 0.01 -0.01 -0.04 0.14 -0.10 -0.18 0.02 -0.01 -0.02 5 6 0.04 -0.03 0.07 0.11 -0.08 0.35 -0.01 0.00 -0.05 6 7 0.00 0.00 -0.02 -0.33 0.24 -0.12 -0.04 0.03 -0.02 7 1 0.00 0.00 -0.01 0.36 -0.26 0.13 -0.27 0.20 -0.10 8 1 -0.35 0.25 0.33 0.17 -0.12 -0.16 0.36 -0.26 -0.37 9 1 -0.05 0.05 -0.44 -0.01 0.01 -0.02 -0.05 0.04 -0.30 10 1 0.24 -0.17 -0.33 -0.02 0.01 0.01 -0.18 0.13 0.22 11 1 0.15 -0.12 0.51 0.07 -0.06 0.25 0.13 -0.11 0.55 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1480.3013 1509.9742 1612.2212 Red. masses -- 2.0640 1.7924 5.2830 Frc consts -- 2.6648 2.4079 8.0907 IR Inten -- 43.9236 3.5595 0.3848 Raman Activ -- 0.8164 1.6016 11.4618 Depolar (P) -- 0.7496 0.7162 0.7500 Depolar (U) -- 0.8569 0.8346 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.11 0.09 -0.06 -0.05 0.15 -0.11 -0.04 2 6 -0.02 0.01 0.16 -0.05 0.04 -0.10 -0.15 0.11 -0.14 3 6 0.05 -0.03 0.02 -0.02 0.01 0.08 0.32 -0.23 0.12 4 6 0.05 -0.03 -0.14 0.09 -0.07 -0.05 -0.19 0.14 0.02 5 6 -0.06 0.04 0.08 -0.05 0.04 -0.10 0.10 -0.08 0.13 6 7 0.09 -0.07 0.03 -0.02 0.01 0.07 -0.15 0.11 -0.05 7 1 -0.41 0.31 -0.15 -0.03 0.02 0.10 -0.45 0.33 -0.16 8 1 -0.28 0.20 0.14 -0.31 0.22 0.38 -0.12 0.08 0.25 9 1 -0.12 0.10 -0.38 0.02 -0.02 0.42 -0.12 0.09 0.18 10 1 -0.27 0.19 0.23 -0.21 0.15 0.34 -0.02 0.02 -0.24 11 1 -0.17 0.13 -0.32 0.08 -0.07 0.52 0.01 -0.01 -0.29 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1637.8433 3226.5152 3231.3875 Red. masses -- 5.0498 1.0891 1.0898 Frc consts -- 7.9812 6.6800 6.7044 IR Inten -- 39.4368 1.0708 1.5998 Raman Activ -- 18.3104 24.7046 64.3838 Depolar (P) -- 0.7500 0.7180 0.7498 Depolar (U) -- 0.8571 0.8359 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.08 -0.24 0.01 -0.01 0.02 -0.03 0.02 -0.04 2 6 -0.01 0.00 0.30 -0.03 0.02 0.01 0.03 -0.02 0.00 3 6 0.04 -0.02 -0.15 0.01 -0.01 -0.06 0.00 0.00 0.00 4 6 -0.13 0.09 0.25 0.02 -0.02 0.03 0.02 -0.02 0.02 5 6 0.01 0.00 -0.28 -0.02 0.01 0.01 -0.04 0.03 0.01 6 7 -0.03 0.02 0.11 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 -0.03 -0.18 -0.16 0.10 0.64 0.00 0.00 0.01 8 1 -0.29 0.21 0.17 -0.15 0.11 -0.21 0.30 -0.23 0.44 9 1 -0.13 0.10 -0.34 0.36 -0.26 -0.09 -0.30 0.22 0.08 10 1 0.26 -0.19 -0.20 -0.24 0.18 -0.30 -0.22 0.17 -0.27 11 1 0.17 -0.13 0.33 0.21 -0.15 -0.08 0.47 -0.34 -0.17 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3238.7580 3251.2441 3260.2713 Red. masses -- 1.0953 1.0980 1.1032 Frc consts -- 6.7692 6.8381 6.9090 IR Inten -- 0.3297 6.9149 2.7686 Raman Activ -- 56.5270 31.3402 301.6329 Depolar (P) -- 0.6982 0.7453 0.1133 Depolar (U) -- 0.8223 0.8541 0.2036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 -0.02 0.01 -0.03 -0.01 0.01 -0.02 2 6 0.01 -0.01 0.00 -0.04 0.03 0.01 -0.04 0.03 0.01 3 6 0.01 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.01 0.04 4 6 -0.01 0.01 0.00 -0.03 0.02 -0.04 0.03 -0.02 0.04 5 6 0.04 -0.03 -0.01 -0.03 0.02 0.01 0.02 -0.02 -0.01 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.14 0.09 0.57 0.00 0.00 -0.01 0.10 -0.07 -0.42 8 1 0.29 -0.22 0.42 0.21 -0.16 0.30 0.17 -0.13 0.25 9 1 -0.08 0.06 0.02 0.47 -0.34 -0.12 0.42 -0.30 -0.11 10 1 0.05 -0.04 0.06 0.33 -0.25 0.41 -0.31 0.24 -0.39 11 1 -0.43 0.31 0.16 0.29 -0.21 -0.11 -0.25 0.19 0.10 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 47 and mass 106.90509 Atom 13 has atomic number 47 and mass 106.90509 Atom 14 has atomic number 47 and mass 106.90509 Atom 15 has atomic number 47 and mass 106.90509 Molecular mass: 506.66256 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 4814.08259******************** X -0.53054 0.41612 0.73849 Y -0.27088 0.74230 -0.61287 Z 0.80321 0.52519 0.28110 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01799 0.00702 0.00524 Rotational constants (GHZ): 0.37489 0.14624 0.10914 Zero-point vibrational energy 242432.5 (Joules/Mol) 57.94275 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 12.34 14.69 19.03 30.50 41.47 (Kelvin) 113.66 137.11 151.68 168.75 205.61 229.10 296.81 575.41 629.13 936.46 957.47 1049.26 1131.57 1318.73 1412.43 1464.51 1474.34 1522.29 1528.03 1567.44 1574.57 1738.68 1804.88 1896.89 2014.60 2129.82 2172.51 2319.62 2356.49 4642.23 4649.24 4659.84 4677.81 4690.80 Zero-point correction= 0.092338 (Hartree/Particle) Thermal correction to Energy= 0.105848 Thermal correction to Enthalpy= 0.106792 Thermal correction to Gibbs Free Energy= 0.039065 Sum of electronic and zero-point Energies= -831.136777 Sum of electronic and thermal Energies= -831.123267 Sum of electronic and thermal Enthalpies= -831.122323 Sum of electronic and thermal Free Energies= -831.190050 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 66.420 39.106 142.544 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 44.555 Rotational 0.889 2.981 35.240 Vibrational 64.643 33.144 61.372 Vibration 1 0.593 1.987 8.317 Vibration 2 0.593 1.987 7.970 Vibration 3 0.593 1.987 7.456 Vibration 4 0.593 1.985 6.519 Vibration 5 0.593 1.984 5.909 Vibration 6 0.600 1.963 3.916 Vibration 7 0.603 1.953 3.548 Vibration 8 0.605 1.945 3.352 Vibration 9 0.608 1.935 3.145 Vibration 10 0.616 1.910 2.765 Vibration 11 0.621 1.892 2.559 Vibration 12 0.641 1.831 2.076 Vibration 13 0.766 1.470 0.963 Vibration 14 0.798 1.389 0.835 Q Log10(Q) Ln(Q) Total Bot 0.107531D-17 -17.968468 -41.373925 Total V=0 0.319018D+25 24.503816 56.422120 Vib (Bot) 0.106898D-33 -33.971031 -78.221191 Vib (Bot) 1 0.241678D+02 1.383237 3.185021 Vib (Bot) 2 0.202938D+02 1.307363 3.010314 Vib (Bot) 3 0.156656D+02 1.194948 2.751470 Vib (Bot) 4 0.977200D+01 0.989984 2.279521 Vib (Bot) 5 0.718386D+01 0.856358 1.971837 Vib (Bot) 6 0.260731D+01 0.416192 0.958318 Vib (Bot) 7 0.215550D+01 0.333549 0.768025 Vib (Bot) 8 0.194466D+01 0.288844 0.665087 Vib (Bot) 9 0.174346D+01 0.241413 0.555873 Vib (Bot) 10 0.142172D+01 0.152815 0.351869 Vib (Bot) 11 0.126992D+01 0.103775 0.238951 Vib (Bot) 12 0.964210D+00 -0.015828 -0.036446 Vib (Bot) 13 0.445691D+00 -0.350966 -0.808130 Vib (Bot) 14 0.396205D+00 -0.402080 -0.925823 Vib (V=0) 0.317140D+09 8.501252 19.574855 Vib (V=0) 1 0.246730D+02 1.392222 3.205709 Vib (V=0) 2 0.207999D+02 1.318062 3.034950 Vib (V=0) 3 0.161736D+02 1.208807 2.783382 Vib (V=0) 4 0.102848D+02 1.012195 2.330666 Vib (V=0) 5 0.770124D+01 0.886561 2.041381 Vib (V=0) 6 0.315482D+01 0.498974 1.148930 Vib (V=0) 7 0.271274D+01 0.433408 0.997958 Vib (V=0) 8 0.250791D+01 0.399312 0.919450 Vib (V=0) 9 0.231374D+01 0.364315 0.838866 Vib (V=0) 10 0.200708D+01 0.302565 0.696682 Vib (V=0) 11 0.186480D+01 0.270633 0.623155 Vib (V=0) 12 0.158614D+01 0.200342 0.461304 Vib (V=0) 13 0.116981D+01 0.068114 0.156838 Vib (V=0) 14 0.113795D+01 0.056123 0.129227 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.448264D+09 8.651533 19.920892 Rotational 0.112202D+08 7.050001 16.233226 pyridine4Agp1 IR Spectrum 33333 11 11 1 1 11 111111 22222 66 54 4 3 22 0000009 9 7 7 66 4 4 21111 65332 31 18 0 1 50 9865218 1 8 2 65 3 0 05410972211 01917 82 00 0 8 48 4928582 7 6 9 51 7 0 693755991309 XXXXX XX XX X X XX XXXX X X X X X XX XXXXXXXXX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X pyridine4Agp1 Raman Spectrum 33333 11 11 1 1 11 111111 22222 66 54 4 3 22 0000009 9 7 7 66 4 4 21111 65332 31 18 0 1 50 9865218 1 8 2 65 3 0 05410972211 01917 82 00 0 8 48 4928582 7 6 9 51 7 0 693755991309 XXXXX XX XX X X XX XXXXXX X X X XX X X XXXXXXXXXXXX XXXXX X X X XX X X X XX X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000720 0.000002976 0.000008899 2 6 0.000011451 -0.000000831 0.000014975 3 6 0.000001483 0.000005079 0.000004285 4 6 0.000015083 -0.000008542 -0.000005487 5 6 -0.000020729 0.000014872 -0.000012193 6 7 0.000009075 -0.000012261 0.000010510 7 1 0.000015471 -0.000002367 0.000004427 8 1 -0.000002963 0.000003490 0.000008228 9 1 0.000007234 0.000003269 0.000003797 10 1 0.000008204 -0.000002088 -0.000003165 11 1 0.000001417 -0.000006431 -0.000001718 12 47 -0.000010381 -0.000001918 -0.000009359 13 47 -0.000021397 -0.000000484 0.000002515 14 47 -0.000009216 0.000005805 -0.000012865 15 47 -0.000011292 -0.000000570 -0.000012849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021397 RMS 0.000009145 Leave Link 716 at Mon Jun 9 09:03:50 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015318 RMS 0.000004045 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00055 0.00084 0.00130 0.00385 0.00613 Eigenvalues --- 0.01008 0.01591 0.01797 0.02440 0.02523 Eigenvalues --- 0.02597 0.02881 0.02907 0.03024 0.03158 Eigenvalues --- 0.03165 0.03318 0.03780 0.06037 0.06735 Eigenvalues --- 0.11129 0.11724 0.12450 0.13097 0.13474 Eigenvalues --- 0.19474 0.20918 0.21071 0.29805 0.36793 Eigenvalues --- 0.36843 0.36991 0.37067 0.37128 0.41465 Eigenvalues --- 0.41485 0.48197 0.49279 0.516891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 73.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00075595 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65043 0.00000 0.00000 0.00001 0.00001 2.65044 R2 2.57867 0.00000 0.00000 0.00001 0.00001 2.57869 R3 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R4 2.66024 0.00000 0.00000 -0.00001 -0.00001 2.66023 R5 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R6 2.66030 0.00000 0.00000 0.00001 0.00001 2.66031 R7 2.05212 0.00000 0.00000 0.00000 0.00000 2.05212 R8 2.65068 0.00000 0.00000 0.00000 0.00000 2.65067 R9 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R10 2.57843 -0.00002 0.00000 -0.00004 -0.00004 2.57840 R11 2.05008 0.00000 0.00000 0.00001 0.00001 2.05009 R12 4.21737 0.00001 0.00000 0.00016 0.00016 4.21753 R13 5.19844 0.00000 0.00000 -0.00016 -0.00016 5.19828 R14 5.31944 0.00001 0.00000 0.00036 0.00036 5.31980 R15 5.16015 0.00001 0.00000 0.00014 0.00014 5.16029 R16 5.26743 0.00000 0.00000 0.00011 0.00011 5.26753 A1 2.13074 0.00000 0.00000 0.00001 0.00001 2.13076 A2 2.11136 0.00000 0.00000 -0.00003 -0.00003 2.11133 A3 2.04108 0.00000 0.00000 0.00001 0.00001 2.04110 A4 2.07677 0.00000 0.00000 0.00001 0.00001 2.07679 A5 2.08909 -0.00001 0.00000 -0.00006 -0.00006 2.08903 A6 2.11732 0.00001 0.00000 0.00005 0.00005 2.11737 A7 2.07600 -0.00001 0.00000 -0.00003 -0.00003 2.07597 A8 2.10354 0.00001 0.00000 0.00004 0.00004 2.10358 A9 2.10365 0.00000 0.00000 -0.00001 -0.00001 2.10363 A10 2.07701 0.00000 0.00000 0.00000 0.00000 2.07701 A11 2.11706 0.00000 0.00000 -0.00001 -0.00001 2.11705 A12 2.08912 0.00000 0.00000 0.00001 0.00001 2.08913 A13 2.13043 0.00001 0.00000 0.00004 0.00004 2.13047 A14 2.11166 -0.00001 0.00000 -0.00007 -0.00007 2.11159 A15 2.04109 0.00000 0.00000 0.00003 0.00003 2.04112 A16 2.07542 -0.00001 0.00000 -0.00004 -0.00004 2.07537 A17 2.10049 0.00001 0.00000 0.00007 0.00007 2.10057 A18 2.10715 0.00000 0.00000 -0.00002 -0.00002 2.10712 A19 2.53365 0.00000 0.00000 -0.00007 -0.00007 2.53358 A20 2.45508 0.00000 0.00000 0.00003 0.00003 2.45511 A21 2.66028 0.00000 0.00000 0.00023 0.00023 2.66052 A22 3.26547 0.00000 0.00000 0.00080 0.00080 3.26627 A23 2.96988 0.00000 0.00000 -0.00042 -0.00042 2.96945 A24 2.25913 0.00000 0.00000 0.00095 0.00095 2.26007 D1 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D2 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D3 3.14021 0.00000 0.00000 -0.00001 -0.00001 3.14020 D4 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D5 -0.00025 0.00000 0.00000 0.00004 0.00004 -0.00021 D6 3.12424 0.00000 0.00000 0.00045 0.00045 3.12469 D7 -3.14069 0.00000 0.00000 0.00005 0.00005 -3.14064 D8 -0.01619 0.00000 0.00000 0.00046 0.00046 -0.01574 D9 0.00066 0.00000 0.00000 -0.00003 -0.00003 0.00062 D10 -3.14005 0.00000 0.00000 -0.00003 -0.00003 -3.14008 D11 3.14088 0.00000 0.00000 -0.00003 -0.00003 3.14085 D12 0.00018 0.00000 0.00000 -0.00003 -0.00003 0.00015 D13 -0.00071 0.00000 0.00000 0.00003 0.00003 -0.00068 D14 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14083 D15 3.14000 0.00000 0.00000 0.00002 0.00002 3.14002 D16 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D17 0.00029 0.00000 0.00000 0.00002 0.00002 0.00030 D18 -3.13990 0.00000 0.00000 0.00002 0.00002 -3.13988 D19 3.14044 0.00000 0.00000 0.00004 0.00004 3.14048 D20 0.00025 0.00000 0.00000 0.00004 0.00004 0.00030 D21 0.00020 0.00000 0.00000 -0.00005 -0.00005 0.00015 D22 -3.12423 0.00000 0.00000 -0.00046 -0.00046 -3.12469 D23 3.14044 0.00000 0.00000 -0.00006 -0.00006 3.14038 D24 0.01601 0.00000 0.00000 -0.00046 -0.00046 0.01555 D25 1.62681 0.00000 0.00000 -0.00122 -0.00122 1.62559 D26 -1.53219 0.00000 0.00000 -0.00081 -0.00081 -1.53300 D27 0.02543 0.00000 0.00000 0.00077 0.00077 0.02620 Item Value Threshold Converged? 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Job cpu time: 0 days 4 hours 5 minutes 44.3 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Mon Jun 9 09:04:00 2008.