Entering Gaussian System, Link 0=g03 Input=pyridine4Ag.gjf Output=pyridine4Ag.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-24689.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 24690. 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 6-Jun-2008 ****************************************** %chk=pyridine4Ag.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 Fri Jun 6 19:31:46 2008, MaxMem= 6291456 cpu: 0.2 (Enter /usr/local/gaussian/g03/l101.exe) ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: pyridine4Ag.chk Charge = 0 Multiplicity = 1 C,0,0.0002346806,0.0213756895,0.0018783759 C,0,0.0000830914,0.0231932322,1.4059229375 C,0,1.2329923161,-0.0036028963,2.0854614887 C,0,2.4232290179,-0.0311567405,1.3354792477 C,0,2.3461579111,-0.0311240257,-0.0669581628 N,0,1.1517707047,-0.0053154913,-0.7231875657 H,0,1.2645050901,-0.0029948494,3.1715381593 H,0,-0.9281296864,0.0415016434,-0.559942506 H,0,-0.9416028272,0.0450840068,1.9452538222 H,0,3.3952917359,-0.0523903676,1.8176743311 H,0,3.2393065317,-0.0517068882,-0.6850554572 Ag,0,1.2187396311,-0.0113439207,-2.999964084 Ag,0,1.2454012327,-0.0181601413,-5.6662879581 Ag,0,3.7365257199,-0.0630051183,-4.2771978417 Ag,0,5.9707641574,-0.0932429992,-2.8420013134 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 Fri Jun 6 19:31:47 2008, MaxMem= 6291456 cpu: 0.5 (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) 1.404 estimate D2E/DX2 ! ! R2 R(1,6) 1.3611 estimate D2E/DX2 ! ! R3 R(1,8) 1.0853 estimate D2E/DX2 ! ! R4 R(2,3) 1.408 estimate D2E/DX2 ! ! R5 R(2,9) 1.0854 estimate D2E/DX2 ! ! R6 R(3,4) 1.4071 estimate D2E/DX2 ! ! R7 R(3,7) 1.0865 estimate D2E/DX2 ! ! R8 R(4,5) 1.4046 estimate D2E/DX2 ! ! R9 R(4,10) 1.0853 estimate D2E/DX2 ! ! R10 R(5,6) 1.363 estimate D2E/DX2 ! ! R11 R(5,11) 1.0864 estimate D2E/DX2 ! ! R12 R(6,12) 2.2778 estimate D2E/DX2 ! ! R13 R(6,13) 4.944 estimate D2E/DX2 ! ! R14 R(6,14) 4.3949 estimate D2E/DX2 ! ! R15 R(6,15) 5.265 estimate D2E/DX2 ! ! R16 R(12,13) 2.6665 estimate D2E/DX2 ! ! R17 R(12,14) 2.8237 estimate D2E/DX2 ! ! R18 R(13,14) 2.8526 estimate D2E/DX2 ! ! R19 R(14,15) 2.6557 estimate D2E/DX2 ! ! A1 A(2,1,6) 122.1976 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.1674 estimate D2E/DX2 ! ! A3 A(6,1,8) 116.635 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.8486 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8022 estimate D2E/DX2 ! ! A6 A(3,2,9) 121.3492 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.935 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.5172 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.5478 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.0638 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.4129 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.5232 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.9248 estimate D2E/DX2 ! ! A14 A(4,5,11) 121.533 estimate D2E/DX2 ! ! A15 A(6,5,11) 116.5422 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.0303 estimate D2E/DX2 ! ! A17 A(1,6,12) 123.8775 estimate D2E/DX2 ! ! A18 A(1,6,13) 123.2779 estimate D2E/DX2 ! ! A19 A(1,6,14) 158.224 estimate D2E/DX2 ! ! A20 A(1,6,15) 171.5373 estimate D2E/DX2 ! ! A21 A(5,6,12) 117.0922 estimate D2E/DX2 ! ! A22 A(5,6,13) 117.6918 estimate D2E/DX2 ! ! A23 A(5,6,14) 82.7456 estimate D2E/DX2 ! ! A24 A(5,6,15) 52.5109 estimate D2E/DX2 ! ! A25 A(12,6,15) 64.5822 estimate D2E/DX2 ! ! A26 A(13,6,15) 65.1818 estimate D2E/DX2 ! ! A27 A(12,14,15) 120.3928 estimate D2E/DX2 ! ! A28 L(13,14,15,-2,-1) 183.5705 estimate D2E/DX2 ! ! A29 L(13,14,15,-3,-2) 179.7441 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0046 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.9919 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9992 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.0026 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0027 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9519 estimate D2E/DX2 ! ! D7 D(2,1,6,13) 179.9395 estimate D2E/DX2 ! ! D8 D(2,1,6,14) -179.8345 estimate D2E/DX2 ! ! D9 D(2,1,6,15) -1.6701 estimate D2E/DX2 ! ! D10 D(8,1,6,5) 179.9921 estimate D2E/DX2 ! ! D11 D(8,1,6,12) -0.0534 estimate D2E/DX2 ! ! D12 D(8,1,6,13) -0.0657 estimate D2E/DX2 ! ! D13 D(8,1,6,14) 0.1603 estimate D2E/DX2 ! ! D14 D(8,1,6,15) 178.3246 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.0061 estimate D2E/DX2 ! ! D16 D(1,2,3,7) -179.9946 estimate D2E/DX2 ! ! D17 D(9,2,3,4) -179.9904 estimate D2E/DX2 ! ! D18 D(9,2,3,7) 0.0089 estimate D2E/DX2 ! ! D19 D(2,3,4,5) -0.0006 estimate D2E/DX2 ! ! D20 D(2,3,4,10) -179.9974 estimate D2E/DX2 ! ! D21 D(7,3,4,5) -179.9998 estimate D2E/DX2 ! ! D22 D(7,3,4,10) 0.0034 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.007 estimate D2E/DX2 ! ! D24 D(3,4,5,11) 179.9901 estimate D2E/DX2 ! ! D25 D(10,4,5,6) 179.9899 estimate D2E/DX2 ! ! D26 D(10,4,5,11) -0.0131 estimate D2E/DX2 ! ! D27 D(4,5,6,1) 0.0086 estimate D2E/DX2 ! ! D28 D(4,5,6,12) -179.949 estimate D2E/DX2 ! ! D29 D(4,5,6,13) -179.9369 estimate D2E/DX2 ! ! D30 D(4,5,6,14) 179.9457 estimate D2E/DX2 ! ! D31 D(4,5,6,15) 179.6994 estimate D2E/DX2 ! ! D32 D(11,5,6,1) -179.9886 estimate D2E/DX2 ! ! D33 D(11,5,6,12) 0.0538 estimate D2E/DX2 ! ! D34 D(11,5,6,13) 0.0659 estimate D2E/DX2 ! ! D35 D(11,5,6,14) -0.0515 estimate D2E/DX2 ! ! D36 D(11,5,6,15) -0.2978 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 94 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jun 6 19:31:47 2008, MaxMem= 6291456 cpu: 0.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000235 0.021376 0.001878 2 6 0 0.000083 0.023193 1.405923 3 6 0 1.232992 -0.003603 2.085461 4 6 0 2.423229 -0.031157 1.335479 5 6 0 2.346158 -0.031124 -0.066958 6 7 0 1.151771 -0.005315 -0.723188 7 1 0 1.264505 -0.002995 3.171538 8 1 0 -0.928130 0.041502 -0.559943 9 1 0 -0.941603 0.045084 1.945254 10 1 0 3.395292 -0.052390 1.817674 11 1 0 3.239307 -0.051707 -0.685055 12 47 0 1.218740 -0.011344 -2.999964 13 47 0 1.245401 -0.018160 -5.666288 14 47 0 3.736526 -0.063005 -4.277198 15 47 0 5.970764 -0.093243 -2.842001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404046 0.000000 3 C 2.421081 1.408033 0.000000 4 C 2.766252 2.424779 1.407088 0.000000 5 C 2.347520 2.770631 2.423387 1.404554 0.000000 6 N 1.361054 2.420807 2.809824 2.419790 1.363035 7 H 3.412582 2.171830 1.086534 2.171301 3.414473 8 H 1.085315 2.174061 3.416233 3.850910 3.311988 9 H 2.159706 1.085417 2.179654 3.420487 3.855409 10 H 3.850840 3.420920 2.179364 1.085297 2.157075 11 H 3.311919 3.856212 3.421020 2.179212 1.086362 12 Ag 3.239889 4.571450 5.085451 4.499695 3.142290 13 Ag 5.803457 7.181135 7.751773 7.100154 5.706516 14 Ag 5.681328 6.801933 6.837737 5.764365 4.433989 15 Ag 6.614228 7.328537 6.836257 5.480894 4.565358 6 7 8 9 10 6 N 0.000000 7 H 3.896358 0.000000 8 H 2.086822 4.328230 0.000000 9 H 3.391951 2.524480 2.505235 0.000000 10 H 3.389924 2.525003 4.934962 4.339865 0.000000 11 H 2.088399 4.333074 4.170356 4.940435 2.507586 12 Ag 2.277769 6.171678 3.250469 5.396799 5.286653 13 Ag 4.944004 8.837860 5.550005 7.919757 7.786713 14 Ag 4.394915 7.848449 5.965561 7.785594 6.104426 15 Ag 5.264960 7.636732 7.267784 8.409385 5.324219 11 12 13 14 15 11 H 0.000000 12 Ag 3.072966 0.000000 13 Ag 5.365581 2.666466 0.000000 14 Ag 3.626409 2.823693 2.852592 0.000000 15 Ag 3.480661 4.755355 5.505569 2.655659 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2641078 0.2369543 0.1248979 Leave Link 202 at Fri Jun 6 19:31:48 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 59 beta electrons nuclear repulsion energy 892.6998202108 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 Fri Jun 6 19:31:48 2008, MaxMem= 6291456 cpu: 0.3 (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= 2559 LenP2D= 11589. 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= 164204 NUsed= 168555 NTot= 168571 NSgBfM= 160 160 160 160. Leave Link 302 at Fri Jun 6 19:31:57 2008, MaxMem= 6291456 cpu: 8.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jun 6 19:31:57 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the checkpoint file: pyridine4Ag.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Jun 6 19:32:00 2008, MaxMem= 6291456 cpu: 2.2 (Enter /usr/local/gaussian/g03/l502.exe) Closed 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. 168554 words used for storage of precomputed grid. IEnd= 270507 IEndB= 270507 NGot= 6291456 MDV= 6063350 LenX= 6063350 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= -831.443941490008 DIIS: error= 2.47D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.443941490008 IErMin= 1 ErrMin= 2.47D-08 ErrMax= 2.47D-08 EMaxC= 1.00D-01 BMatC= 4.32D-14 BMatP= 4.32D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=4.59D-09 MaxDP=1.47D-07 OVMax= 2.12D-07 SCF Done: E(RB+HF-LYP) = -831.443941490 A.U. after 1 cycles Convg = 0.4593D-08 -V/T = 2.7972 S**2 = 0.0000 KE= 4.626356254112D+02 PE=-3.614890257236D+03 EE= 1.428110870124D+03 Leave Link 502 at Fri Jun 6 19:32:31 2008, MaxMem= 6291456 cpu: 31.2 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39883 -10.27681 -10.27083 -10.25662 -10.24816 Alpha occ. eigenvalues -- -10.24543 -3.60008 -3.58727 -3.57858 -3.55515 Alpha occ. eigenvalues -- -2.24011 -2.23889 -2.23753 -2.22775 -2.22541 Alpha occ. eigenvalues -- -2.22323 -2.21851 -2.21729 -2.21495 -2.19596 Alpha occ. eigenvalues -- -2.19235 -2.19187 -0.99599 -0.84792 -0.80902 Alpha occ. eigenvalues -- -0.67653 -0.67128 -0.57265 -0.52596 -0.51117 Alpha occ. eigenvalues -- -0.47587 -0.45692 -0.44296 -0.40869 -0.37567 Alpha occ. eigenvalues -- -0.35228 -0.34560 -0.33846 -0.33157 -0.32890 Alpha occ. eigenvalues -- -0.32608 -0.32307 -0.31762 -0.30898 -0.30686 Alpha occ. eigenvalues -- -0.30664 -0.30486 -0.30413 -0.30150 -0.29975 Alpha occ. eigenvalues -- -0.29936 -0.28177 -0.27920 -0.27892 -0.27462 Alpha occ. eigenvalues -- -0.27453 -0.26571 -0.21949 -0.15971 Alpha virt. eigenvalues -- -0.07781 -0.06540 -0.06147 -0.05751 -0.02645 Alpha virt. eigenvalues -- -0.00760 0.00271 0.01170 0.01302 0.03218 Alpha virt. eigenvalues -- 0.03728 0.04152 0.04915 0.05128 0.05523 Alpha virt. eigenvalues -- 0.06882 0.08346 0.09347 0.09861 0.10270 Alpha virt. eigenvalues -- 0.11445 0.11778 0.12272 0.12684 0.13472 Alpha virt. eigenvalues -- 0.14025 0.14144 0.16810 0.17083 0.18009 Alpha virt. eigenvalues -- 0.19680 0.21881 0.22686 0.23449 0.24133 Alpha virt. eigenvalues -- 0.27619 0.28161 0.29748 0.31050 0.32114 Alpha virt. eigenvalues -- 0.33571 0.34044 0.35420 0.36190 0.37952 Alpha virt. eigenvalues -- 0.38494 0.40363 0.41679 0.41877 0.43618 Alpha virt. eigenvalues -- 0.47316 0.51736 0.53460 0.54722 0.55075 Alpha virt. eigenvalues -- 0.55565 0.57237 0.60070 0.61380 0.61936 Alpha virt. eigenvalues -- 0.62470 0.63246 0.64416 0.65558 0.65586 Alpha virt. eigenvalues -- 0.66555 0.67466 0.70761 0.74346 0.75943 Alpha virt. eigenvalues -- 0.76516 0.81025 0.83670 0.84680 0.85606 Alpha virt. eigenvalues -- 0.87833 0.90068 0.99226 1.02763 1.05044 Alpha virt. eigenvalues -- 1.05479 1.07338 1.10581 1.13440 1.17888 Alpha virt. eigenvalues -- 1.21931 1.31358 1.37889 1.46241 1.61779 Alpha virt. eigenvalues -- 1.70296 1.87924 2.46618 Molecular Orbital Coefficients 55 56 57 58 59 O O O O O EIGENVALUES -- -0.27462 -0.27453 -0.26571 -0.21949 -0.15971 1 1 C 1S 0.00018 0.00422 0.00788 -0.00382 -0.00017 2 2S -0.00043 -0.01023 -0.01988 0.00866 0.00027 3 3S -0.00069 -0.01692 -0.02680 0.00634 0.01468 4 4PX -0.00035 -0.01051 -0.02017 0.02270 -0.01689 5 4PY 0.00429 0.00009 0.00058 -0.00053 0.00034 6 4PZ 0.00107 0.02576 0.04630 -0.02017 0.00018 7 5PX 0.00027 0.00525 0.00640 -0.01147 -0.00911 8 5PY 0.00118 -0.00017 -0.00012 0.00025 0.00019 9 5PZ -0.00017 -0.00352 -0.00234 -0.00271 0.00294 10 2 C 1S -0.00014 -0.00330 -0.00606 0.00467 0.00044 11 2S 0.00032 0.00763 0.01457 -0.01157 -0.00103 12 3S 0.00068 0.01612 0.03256 -0.02092 -0.00442 13 4PX -0.00002 0.00005 -0.00035 -0.00087 -0.00108 14 4PY -0.00133 0.00002 -0.00003 0.00008 0.00013 15 4PZ -0.00111 -0.02664 -0.04914 0.02943 -0.00143 16 5PX -0.00022 -0.00441 -0.00722 0.00910 -0.00295 17 5PY -0.00001 0.00008 0.00015 -0.00016 0.00013 18 5PZ -0.00063 -0.01448 -0.01759 0.02161 0.00184 19 3 C 1S 0.00000 0.00011 0.00053 0.00206 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0.00000 0.00000 0.00000 0.00000 132 2S 0.00002 0.00146 0.00000 0.00102 0.00000 133 3S -0.00001 0.00033 0.00000 0.00040 0.00000 134 4PX 0.00000 -0.00009 0.00000 -0.00003 0.00000 135 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 136 4PZ -0.00001 -0.00002 0.00000 -0.00003 0.00000 137 5PX 0.00038 0.00161 0.00000 0.00027 0.00000 138 5PY 0.00000 0.00000 0.00053 0.00000 0.00121 139 5PZ 0.00072 0.00004 0.00000 0.00096 0.00000 140 6PX 0.00000 0.00000 0.00000 -0.00012 0.00000 141 6PY 0.00000 0.00000 0.00003 0.00000 -0.00005 142 6PZ 0.00003 -0.00010 0.00000 0.00000 0.00000 143 7D 0 -0.00003 -0.00002 0.00000 -0.00001 0.00000 144 7D+1 -0.00003 -0.00012 0.00000 -0.00013 0.00000 145 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00003 146 7D+2 -0.00001 -0.00013 0.00000 -0.00004 0.00000 147 7D-2 0.00000 0.00000 -0.00003 0.00000 -0.00005 148 8D 0 -0.00016 -0.00011 0.00000 -0.00009 0.00000 149 8D+1 -0.00011 -0.00041 0.00000 -0.00050 0.00000 150 8D-1 0.00000 0.00000 -0.00003 0.00000 -0.00011 151 8D+2 -0.00003 -0.00051 0.00000 -0.00006 0.00000 152 8D-2 0.00000 0.00000 -0.00009 0.00000 -0.00023 126 127 128 129 130 126 8D 0 0.11914 127 8D+1 0.00000 0.11352 128 8D-1 0.00000 0.00000 0.11858 129 8D+2 0.00000 0.00000 0.00000 0.11355 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.11735 131 15 Ag 1S 0.00000 0.00026 0.00000 0.00015 0.00000 132 2S 0.00004 0.00193 0.00000 0.00177 0.00000 133 3S -0.00001 0.00066 0.00000 0.00092 0.00000 134 4PX -0.00001 -0.00056 0.00000 -0.00017 0.00000 135 4PY 0.00000 0.00000 -0.00005 0.00000 -0.00011 136 4PZ -0.00008 -0.00008 0.00000 -0.00023 0.00000 137 5PX 0.00082 0.00213 0.00000 0.00009 0.00000 138 5PY 0.00000 0.00000 0.00107 0.00000 0.00244 139 5PZ 0.00144 -0.00010 0.00000 0.00154 0.00000 140 6PX -0.00002 -0.00001 0.00000 -0.00029 0.00000 141 6PY 0.00000 0.00000 0.00007 0.00000 -0.00013 142 6PZ 0.00008 -0.00025 0.00000 -0.00002 0.00000 143 7D 0 -0.00010 -0.00008 0.00000 -0.00008 0.00000 144 7D+1 -0.00006 -0.00009 0.00000 -0.00027 0.00000 145 7D-1 0.00000 0.00000 -0.00003 0.00000 -0.00004 146 7D+2 -0.00001 -0.00030 0.00000 -0.00002 0.00000 147 7D-2 0.00000 0.00000 -0.00003 0.00000 -0.00018 148 8D 0 0.00005 -0.00003 0.00000 -0.00006 0.00000 149 8D+1 0.00005 -0.00006 0.00000 -0.00024 0.00000 150 8D-1 0.00000 0.00000 -0.00004 0.00000 0.00027 151 8D+2 0.00024 -0.00029 0.00000 0.00002 0.00000 152 8D-2 0.00000 0.00000 0.00033 0.00000 0.00000 131 132 133 134 135 131 15 Ag 1S 1.97711 132 2S 0.00344 0.49977 133 3S 0.00554 0.18042 0.16496 134 4PX 0.00000 0.00000 0.00000 1.99834 135 4PY 0.00000 0.00000 0.00000 0.00000 1.99585 136 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5PX 0.00000 0.00000 0.00000 0.00090 0.00000 138 5PY 0.00000 0.00000 0.00000 0.00000 0.00218 139 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 6PX 0.00000 0.00000 0.00000 -0.00019 0.00000 141 6PY 0.00000 0.00000 0.00000 0.00000 -0.00018 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 1.99650 137 5PX 0.00000 0.00967 138 5PY 0.00000 0.00000 0.00243 139 5PZ 0.00189 0.00000 0.00000 0.00362 140 6PX 0.00000 0.00304 0.00000 0.00000 0.00516 141 6PY 0.00000 0.00000 0.00017 0.00000 0.00000 142 6PZ -0.00017 0.00000 0.00000 0.00099 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 0.00085 142 6PZ 0.00000 0.00354 143 7D 0 0.00000 0.00000 1.49888 144 7D+1 0.00000 0.00000 0.00000 1.48480 145 7D-1 0.00000 0.00000 0.00000 0.00000 1.50381 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 0.18230 0.00000 0.00000 149 8D+1 0.00000 0.00000 0.00000 0.17948 0.00000 150 8D-1 0.00000 0.00000 0.00000 0.00000 0.18327 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 1.49434 147 7D-2 0.00000 1.49963 148 8D 0 0.00000 0.00000 0.12351 149 8D+1 0.00000 0.00000 0.00000 0.12092 150 8D-1 0.00000 0.00000 0.00000 0.00000 0.12442 151 8D+2 0.18049 0.00000 0.00000 0.00000 0.00000 152 8D-2 0.00000 0.18243 0.00000 0.00000 0.00000 151 152 151 8D+2 0.12155 152 8D-2 0.00000 0.12365 Gross orbital populations: 1 1 1 C 1S 1.99813 2 2S 0.76036 3 3S 0.48059 4 4PX 0.91007 5 4PY 0.73669 6 4PZ 0.93448 7 5PX 0.11009 8 5PY 0.20902 9 5PZ 0.05029 10 2 C 1S 1.99818 11 2S 0.74864 12 3S 0.50869 13 4PX 0.95002 14 4PY 0.74817 15 4PZ 0.92456 16 5PX 0.07809 17 5PY 0.24584 18 5PZ -0.02290 19 3 C 1S 1.99818 20 2S 0.75575 21 3S 0.50377 22 4PX 0.92595 23 4PY 0.70647 24 4PZ 0.96322 25 5PX -0.05859 26 5PY 0.22750 27 5PZ 0.14407 28 4 C 1S 1.99819 29 2S 0.74880 30 3S 0.51618 31 4PX 0.95363 32 4PY 0.74325 33 4PZ 0.92533 34 5PX 0.08351 35 5PY 0.24287 36 5PZ -0.03198 37 5 C 1S 1.99814 38 2S 0.76278 39 3S 0.49394 40 4PX 0.91005 41 4PY 0.72035 42 4PZ 0.94563 43 5PX 0.10080 44 5PY 0.19735 45 5PZ 0.02934 46 6 N 1S 1.99873 47 2S 0.85829 48 3S 0.75135 49 4PX 0.96245 50 4PY 0.87446 51 4PZ 1.13841 52 5PX -0.07569 53 5PY 0.34944 54 5PZ 0.34699 55 7 H 1S 0.52026 56 2S 0.23333 57 8 H 1S 0.52266 58 2S 0.23006 59 9 H 1S 0.51887 60 2S 0.24084 61 10 H 1S 0.51804 62 2S 0.23674 63 11 H 1S 0.51560 64 2S 0.20587 65 12 Ag 1S 1.98588 66 2S 0.60978 67 3S 0.15301 68 4PX 1.99784 69 4PY 1.99790 70 4PZ 1.99927 71 5PX 0.07421 72 5PY 0.02034 73 5PZ 0.15833 74 6PX 0.02542 75 6PY 0.00420 76 6PZ -0.01143 77 7D 0 1.64895 78 7D+1 1.67993 79 7D-1 1.68708 80 7D+2 1.69116 81 7D-2 1.69419 82 8D 0 0.28975 83 8D+1 0.30128 84 8D-1 0.29732 85 8D+2 0.29712 86 8D-2 0.30105 87 13 Ag 1S 1.98790 88 2S 0.81501 89 3S 0.25414 90 4PX 1.99774 91 4PY 1.99781 92 4PZ 1.99743 93 5PX 0.03343 94 5PY 0.01464 95 5PZ 0.02957 96 6PX -0.00023 97 6PY -0.00076 98 6PZ -0.00098 99 7D 0 1.66145 100 7D+1 1.67555 101 7D-1 1.68543 102 7D+2 1.68530 103 7D-2 1.69080 104 8D 0 0.30289 105 8D+1 0.30425 106 8D-1 0.30561 107 8D+2 0.30166 108 8D-2 0.30473 109 14 Ag 1S 1.98688 110 2S 0.72533 111 3S 0.09780 112 4PX 1.99821 113 4PY 1.99790 114 4PZ 1.99786 115 5PX 0.20020 116 5PY 0.01949 117 5PZ 0.05664 118 6PX 0.02568 119 6PY 0.00334 120 6PZ -0.01345 121 7D 0 1.68566 122 7D+1 1.65588 123 7D-1 1.69274 124 7D+2 1.67708 125 7D-2 1.68502 126 8D 0 0.30335 127 8D+1 0.30013 128 8D-1 0.30151 129 8D+2 0.29712 130 8D-2 0.30192 131 15 Ag 1S 1.98843 132 2S 0.84602 133 3S 0.41126 134 4PX 1.99742 135 4PY 1.99772 136 4PZ 1.99755 137 5PX 0.02798 138 5PY 0.00945 139 5PZ 0.00968 140 6PX 0.01056 141 6PY -0.00045 142 6PZ -0.00088 143 7D 0 1.68266 144 7D+1 1.66900 145 7D-1 1.68765 146 7D+2 1.67781 147 7D-2 1.68336 148 8D 0 0.30913 149 8D+1 0.30749 150 8D-1 0.30919 151 8D+2 0.30723 152 8D-2 0.30937 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250692 0.462763 -0.074568 -0.020281 -0.189873 0.443842 2 C 0.462763 5.064440 0.522316 -0.055603 -0.022357 -0.046234 3 C -0.074568 0.522316 5.004461 0.520939 -0.069769 -0.033776 4 C -0.020281 -0.055603 0.520939 5.074159 0.443447 -0.045684 5 C -0.189873 -0.022357 -0.069769 0.443447 5.283513 0.417891 6 N 0.443842 -0.046234 -0.033776 -0.045684 0.417891 6.426066 7 H 0.004169 -0.025133 0.325630 -0.024387 0.004084 -0.000168 8 H 0.332313 -0.040767 0.005083 -0.001018 0.005763 -0.024758 9 H -0.019429 0.316484 -0.016177 0.004092 0.000722 0.003527 10 H 0.000681 0.004308 -0.019078 0.319917 -0.019302 0.003375 11 H 0.004859 -0.000904 0.004799 -0.037646 0.326200 -0.024477 12 Ag -0.004547 0.000003 -0.003878 0.001204 -0.010174 0.088735 13 Ag -0.000158 -0.000069 -0.000146 -0.000072 0.000612 -0.005398 14 Ag -0.000393 -0.000046 0.000469 -0.000096 -0.002358 0.001168 15 Ag -0.000355 0.000077 -0.000003 0.000797 -0.010013 0.000306 7 8 9 10 11 12 1 C 0.004169 0.332313 -0.019429 0.000681 0.004859 -0.004547 2 C -0.025133 -0.040767 0.316484 0.004308 -0.000904 0.000003 3 C 0.325630 0.005083 -0.016177 -0.019078 0.004799 -0.003878 4 C -0.024387 -0.001018 0.004092 0.319917 -0.037646 0.001204 5 C 0.004084 0.005763 0.000722 -0.019302 0.326200 -0.010174 6 N -0.000168 -0.024758 0.003527 0.003375 -0.024477 0.088735 7 H 0.472301 -0.000068 -0.001643 -0.001633 -0.000058 0.000602 8 H -0.000068 0.472137 0.001294 0.000002 -0.000086 0.002900 9 H -0.001643 0.001294 0.469779 -0.000085 0.000002 0.001068 10 H -0.001633 0.000002 -0.000085 0.463712 0.001165 0.000654 11 H -0.000058 -0.000086 0.000002 0.001165 0.431654 0.003097 12 Ag 0.000602 0.002900 0.001068 0.000654 0.003097 18.542968 13 Ag 0.000011 -0.000542 0.000008 0.000043 0.000627 0.182386 14 Ag -0.000114 0.000527 0.000082 -0.000028 0.000904 0.069508 15 Ag 0.000000 -0.000067 -0.000016 0.001055 0.011326 0.028057 13 14 15 1 C -0.000158 -0.000393 -0.000355 2 C -0.000069 -0.000046 0.000077 3 C -0.000146 0.000469 -0.000003 4 C -0.000072 -0.000096 0.000797 5 C 0.000612 -0.002358 -0.010013 6 N -0.005398 0.001168 0.000306 7 H 0.000011 -0.000114 0.000000 8 H -0.000542 0.000527 -0.000067 9 H 0.000008 0.000082 -0.000016 10 H 0.000043 -0.000028 0.001055 11 H 0.000627 0.000904 0.011326 12 Ag 0.182386 0.069508 0.028057 13 Ag 18.768301 0.094196 0.003557 14 Ag 0.094196 18.594920 0.237562 15 Ag 0.003557 0.237562 18.965348 Mulliken atomic charges: 1 1 C -0.189715 2 C -0.179279 3 C -0.166303 4 C -0.179768 5 C -0.158388 6 N -0.204415 7 H 0.246407 8 H 0.247287 9 H 0.240291 10 H 0.245214 11 H 0.278537 12 Ag 0.097417 13 Ag -0.043354 14 Ag 0.003699 15 Ag -0.237630 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.057572 2 C 0.061012 3 C 0.080104 4 C 0.065445 5 C 0.120149 6 N -0.204415 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.097417 13 Ag -0.043354 14 Ag 0.003699 15 Ag -0.237630 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 9084.1599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8242 Y= 0.0984 Z= 6.2558 Tot= 7.9005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -139.0341 YY= -120.2790 ZZ= -119.3991 XY= 0.2608 XZ= 23.1866 YZ= -0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.7967 YY= 5.9584 ZZ= 6.8383 XY= 0.2608 XZ= 23.1866 YZ= -0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1011.2420 YYY= 12.2873 ZZZ= 894.2665 XYY= -301.5910 XXY= 5.8902 XXZ= 413.6894 XZZ= -345.5011 YZZ= 4.8584 YYZ= 298.6110 XYZ= -1.8248 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7946.9246 YYYY= -157.6968 ZZZZ= -8206.5630 XXXY= 64.4032 XXXZ= 3197.7502 YYYX= 56.7874 YYYZ= -42.1231 ZZZX= 2763.4543 ZZZY= -42.8483 XXYY= -1275.4107 XXZZ= -2990.3121 YYZZ= -1500.6312 XXYZ= -22.7927 YYXZ= 883.5952 ZZXY= 22.9899 N-N= 8.926998202108D+02 E-N=-3.614890265841D+03 KE= 4.626356254112D+02 Orbital energies and kinetic energies (alpha): 1 2 55 O -0.27462 3.48301 56 O -0.27453 3.44590 57 O -0.26571 3.41276 58 O -0.21949 0.68458 59 O -0.15971 0.45509 60 V -0.07781 1.55200 61 V -0.06540 0.56426 62 V -0.06147 0.46648 63 V -0.05751 1.37343 64 V -0.02645 0.22825 Total kinetic energy from orbitals= 4.626356254112D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jun 6 19:32:33 2008, MaxMem= 6291456 cpu: 1.4 (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= 2559 LenP2D= 11589. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Fri Jun 6 19:32:46 2008, MaxMem= 6291456 cpu: 12.7 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jun 6 19:32:47 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 Fri Jun 6 19:34:01 2008, MaxMem= 6291456 cpu: 73.7 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-1.89796904D+00 3.87141235D-02 2.46123916D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007322 0.000000069 0.000006600 2 6 -0.000003846 -0.000000507 -0.000002064 3 6 -0.000003514 0.000001503 -0.000002679 4 6 -0.000001683 0.000001148 0.000004378 5 6 0.000003310 0.000000110 -0.000014376 6 7 -0.000016488 -0.000004297 -0.000000121 7 1 -0.000006565 0.000001192 -0.000000560 8 1 0.000001265 -0.000001251 -0.000005993 9 1 -0.000004522 -0.000001997 -0.000005486 10 1 -0.000004085 0.000003497 0.000003375 11 1 0.000000540 0.000002563 0.000001597 12 47 0.000002638 -0.000001592 0.000005307 13 47 0.000011565 -0.000003780 -0.000003465 14 47 0.000008582 0.000001035 0.000003859 15 47 0.000005482 0.000002307 0.000009629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016488 RMS 0.000005319 Leave Link 716 at Fri Jun 6 19:34:01 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008640 RMS 0.000002535 Search for a local minimum. Step number 1 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01231 0.01989 0.02000 0.02010 0.02013 Eigenvalues --- 0.02084 0.02132 0.02149 0.02169 0.02195 Eigenvalues --- 0.02199 0.02206 0.03143 0.06208 0.07135 Eigenvalues --- 0.08834 0.10990 0.12199 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16508 0.22000 Eigenvalues --- 0.22000 0.23993 0.24994 0.35216 0.35236 Eigenvalues --- 0.35348 0.35360 0.35362 0.41026 0.41359 Eigenvalues --- 0.44508 0.44916 0.50300 0.519201000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65326 0.00000 0.00000 0.00000 0.00000 2.65326 R2 2.57202 0.00000 0.00000 -0.00001 -0.00001 2.57201 R3 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 R4 2.66080 0.00000 0.00000 0.00000 0.00000 2.66080 R5 2.05114 0.00000 0.00000 0.00000 0.00000 2.05114 R6 2.65901 0.00000 0.00000 0.00000 0.00000 2.65901 R7 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R8 2.65422 0.00000 0.00000 0.00001 0.00001 2.65423 R9 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R10 2.57576 0.00000 0.00000 -0.00001 -0.00001 2.57576 R11 2.05293 0.00000 0.00000 0.00000 0.00000 2.05293 R12 4.30436 0.00000 0.00000 -0.00002 -0.00002 4.30434 R13 9.34281 0.00000 0.00000 0.00001 0.00001 9.34282 R14 8.30519 0.00000 0.00000 -0.00005 -0.00005 8.30513 R15 9.94933 0.00000 0.00000 -0.00007 -0.00007 9.94926 R16 5.03889 0.00000 0.00000 0.00003 0.00003 5.03892 R17 5.33601 0.00000 0.00000 0.00003 0.00003 5.33604 R18 5.39062 0.00000 0.00000 -0.00001 -0.00001 5.39060 R19 5.01847 0.00000 0.00000 0.00000 0.00000 5.01847 A1 2.13275 0.00000 0.00000 0.00000 0.00000 2.13275 A2 2.11477 0.00000 0.00000 0.00001 0.00001 2.11478 A3 2.03567 0.00000 0.00000 -0.00001 -0.00001 2.03565 A4 2.07430 0.00000 0.00000 -0.00001 -0.00001 2.07429 A5 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A6 2.11794 0.00000 0.00000 0.00001 0.00001 2.11795 A7 2.07581 0.00000 0.00000 0.00001 0.00001 2.07581 A8 2.10342 0.00000 0.00000 -0.00001 -0.00001 2.10342 A9 2.10396 0.00000 0.00000 0.00000 0.00000 2.10396 A10 2.07806 0.00000 0.00000 0.00000 0.00000 2.07805 A11 2.11906 0.00000 0.00000 0.00000 0.00000 2.11905 A12 2.08607 0.00000 0.00000 0.00001 0.00001 2.08608 A13 2.12799 0.00000 0.00000 0.00000 0.00000 2.12798 A14 2.12115 0.00000 0.00000 0.00001 0.00001 2.12116 A15 2.03405 0.00000 0.00000 0.00000 0.00000 2.03404 A16 2.07747 0.00000 0.00000 0.00001 0.00001 2.07748 A17 2.16207 0.00000 0.00000 0.00001 0.00001 2.16208 A18 2.15161 0.00001 0.00000 0.00003 0.00003 2.15163 A19 2.76153 0.00001 0.00000 0.00003 0.00003 2.76156 A20 2.99389 -0.00001 0.00000 -0.00003 -0.00003 2.99386 A21 2.04364 -0.00001 0.00000 -0.00002 -0.00002 2.04363 A22 2.05411 -0.00001 0.00000 -0.00004 -0.00004 2.05407 A23 1.44418 -0.00001 0.00000 -0.00004 -0.00004 1.44415 A24 0.91649 -0.00001 0.00000 -0.00004 -0.00004 0.91645 A25 1.12717 0.00000 0.00000 0.00002 0.00002 1.12719 A26 1.13764 0.00000 0.00000 0.00000 0.00000 1.13764 A27 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A28 3.20391 0.00000 0.00000 -0.00001 -0.00001 3.20390 A29 3.13713 0.00000 0.00000 0.00001 0.00001 3.13714 D1 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00005 D2 3.14145 0.00000 0.00000 0.00003 0.00003 3.14148 D3 -3.14158 0.00000 0.00000 0.00003 0.00003 -3.14154 D4 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00001 D5 -0.00005 0.00000 0.00000 -0.00004 -0.00004 -0.00008 D6 3.14075 0.00000 0.00000 0.00001 0.00001 3.14076 D7 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 D8 -3.13870 0.00000 0.00000 0.00001 0.00001 -3.13870 D9 -0.02915 0.00000 0.00000 -0.00001 -0.00001 -0.02915 D10 3.14145 0.00000 0.00000 -0.00004 -0.00004 3.14141 D11 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D12 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D13 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D14 3.11235 0.00000 0.00000 -0.00001 -0.00001 3.11234 D15 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D16 -3.14150 0.00000 0.00000 -0.00001 -0.00001 -3.14150 D17 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14143 D18 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D19 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D20 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D21 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D22 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D23 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00011 D24 3.14142 0.00000 0.00000 -0.00001 -0.00001 3.14141 D25 3.14142 0.00000 0.00000 0.00002 0.00002 3.14143 D26 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D27 0.00015 0.00000 0.00000 0.00002 0.00002 0.00017 D28 -3.14070 0.00000 0.00000 -0.00002 -0.00002 -3.14073 D29 -3.14049 0.00000 0.00000 -0.00002 -0.00002 -3.14051 D30 3.14064 0.00000 0.00000 0.00000 0.00000 3.14064 D31 3.13635 0.00000 0.00000 0.00002 0.00002 3.13637 D32 -3.14139 0.00000 0.00000 0.00004 0.00004 -3.14136 D33 0.00094 0.00000 0.00000 0.00000 0.00000 0.00093 D34 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D35 -0.00090 0.00000 0.00000 0.00002 0.00002 -0.00088 D36 -0.00520 0.00000 0.00000 0.00004 0.00004 -0.00516 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000181 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-1.387707D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.404 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3611 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,3) 1.408 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0854 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4071 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0865 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4046 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0853 -DE/DX = 0.0 ! ! R10 R(5,6) 1.363 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0864 -DE/DX = 0.0 ! ! R12 R(6,12) 2.2778 -DE/DX = 0.0 ! ! R13 R(6,13) 4.944 -DE/DX = 0.0 ! ! R14 R(6,14) 4.3949 -DE/DX = 0.0 ! ! R15 R(6,15) 5.265 -DE/DX = 0.0 ! ! R16 R(12,13) 2.6665 -DE/DX = 0.0 ! ! R17 R(12,14) 2.8237 -DE/DX = 0.0 ! ! R18 R(13,14) 2.8526 -DE/DX = 0.0 ! ! R19 R(14,15) 2.6557 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1976 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.1674 -DE/DX = 0.0 ! ! A3 A(6,1,8) 116.635 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.8486 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8022 -DE/DX = 0.0 ! ! A6 A(3,2,9) 121.3492 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.935 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.5172 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.5478 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0638 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.4129 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.5232 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.9248 -DE/DX = 0.0 ! ! A14 A(4,5,11) 121.533 -DE/DX = 0.0 ! ! A15 A(6,5,11) 116.5422 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.0303 -DE/DX = 0.0 ! ! A17 A(1,6,12) 123.8775 -DE/DX = 0.0 ! ! A18 A(1,6,13) 123.2779 -DE/DX = 0.0 ! ! A19 A(1,6,14) 158.224 -DE/DX = 0.0 ! ! A20 A(1,6,15) 171.5373 -DE/DX = 0.0 ! ! A21 A(5,6,12) 117.0922 -DE/DX = 0.0 ! ! A22 A(5,6,13) 117.6918 -DE/DX = 0.0 ! ! A23 A(5,6,14) 82.7456 -DE/DX = 0.0 ! ! A24 A(5,6,15) 52.5109 -DE/DX = 0.0 ! ! A25 A(12,6,15) 64.5822 -DE/DX = 0.0 ! ! A26 A(13,6,15) 65.1818 -DE/DX = 0.0 ! ! A27 A(12,14,15) 120.3928 -DE/DX = 0.0 ! ! A28 L(13,14,15,-2,-1) 183.5705 -DE/DX = 0.0 ! ! A29 L(13,14,15,-3,-2) 179.7441 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0046 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9919 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9992 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0026 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0027 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9519 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) 179.9395 -DE/DX = 0.0 ! ! D8 D(2,1,6,14) -179.8345 -DE/DX = 0.0 ! ! D9 D(2,1,6,15) -1.6701 -DE/DX = 0.0 ! ! D10 D(8,1,6,5) 179.9921 -DE/DX = 0.0 ! ! D11 D(8,1,6,12) -0.0534 -DE/DX = 0.0 ! ! D12 D(8,1,6,13) -0.0657 -DE/DX = 0.0 ! ! D13 D(8,1,6,14) 0.1603 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 178.3246 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0061 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.9946 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) -179.9904 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) 0.0089 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -0.0006 -DE/DX = 0.0 ! ! D20 D(2,3,4,10) -179.9974 -DE/DX = 0.0 ! ! D21 D(7,3,4,5) 180.0002 -DE/DX = 0.0 ! ! D22 D(7,3,4,10) 0.0034 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.007 -DE/DX = 0.0 ! ! D24 D(3,4,5,11) 179.9901 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) 179.9899 -DE/DX = 0.0 ! ! D26 D(10,4,5,11) -0.0131 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) 0.0086 -DE/DX = 0.0 ! ! D28 D(4,5,6,12) -179.949 -DE/DX = 0.0 ! ! D29 D(4,5,6,13) -179.9369 -DE/DX = 0.0 ! ! D30 D(4,5,6,14) 179.9457 -DE/DX = 0.0 ! ! D31 D(4,5,6,15) 179.6994 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) -179.9886 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) 0.0538 -DE/DX = 0.0 ! ! D34 D(11,5,6,13) 0.0659 -DE/DX = 0.0 ! ! D35 D(11,5,6,14) -0.0515 -DE/DX = 0.0 ! ! D36 D(11,5,6,15) -0.2978 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 0 0.000 Angstoms. Leave Link 103 at Fri Jun 6 19:34:04 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 0.000235 0.021376 0.001878 2 6 0 0.000083 0.023193 1.405923 3 6 0 1.232992 -0.003603 2.085461 4 6 0 2.423229 -0.031157 1.335479 5 6 0 2.346158 -0.031124 -0.066958 6 7 0 1.151771 -0.005315 -0.723188 7 1 0 1.264505 -0.002995 3.171538 8 1 0 -0.928130 0.041502 -0.559943 9 1 0 -0.941603 0.045084 1.945254 10 1 0 3.395292 -0.052390 1.817674 11 1 0 3.239307 -0.051707 -0.685055 12 47 0 1.218740 -0.011344 -2.999964 13 47 0 1.245401 -0.018160 -5.666288 14 47 0 3.736526 -0.063005 -4.277198 15 47 0 5.970764 -0.093243 -2.842001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404046 0.000000 3 C 2.421081 1.408033 0.000000 4 C 2.766252 2.424779 1.407088 0.000000 5 C 2.347520 2.770631 2.423387 1.404554 0.000000 6 N 1.361054 2.420807 2.809824 2.419790 1.363035 7 H 3.412582 2.171830 1.086534 2.171301 3.414473 8 H 1.085315 2.174061 3.416233 3.850910 3.311988 9 H 2.159706 1.085417 2.179654 3.420487 3.855409 10 H 3.850840 3.420920 2.179364 1.085297 2.157075 11 H 3.311919 3.856212 3.421020 2.179212 1.086362 12 Ag 3.239889 4.571450 5.085451 4.499695 3.142290 13 Ag 5.803457 7.181135 7.751773 7.100154 5.706516 14 Ag 5.681328 6.801933 6.837737 5.764365 4.433989 15 Ag 6.614228 7.328537 6.836257 5.480894 4.565358 6 7 8 9 10 6 N 0.000000 7 H 3.896358 0.000000 8 H 2.086822 4.328230 0.000000 9 H 3.391951 2.524480 2.505235 0.000000 10 H 3.389924 2.525003 4.934962 4.339865 0.000000 11 H 2.088399 4.333074 4.170356 4.940435 2.507586 12 Ag 2.277769 6.171678 3.250469 5.396799 5.286653 13 Ag 4.944004 8.837860 5.550005 7.919757 7.786713 14 Ag 4.394915 7.848449 5.965561 7.785594 6.104426 15 Ag 5.264960 7.636732 7.267784 8.409385 5.324219 11 12 13 14 15 11 H 0.000000 12 Ag 3.072966 0.000000 13 Ag 5.365581 2.666466 0.000000 14 Ag 3.626409 2.823693 2.852592 0.000000 15 Ag 3.480661 4.755355 5.505569 2.655659 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2641078 0.2369543 0.1248979 Leave Link 202 at Fri Jun 6 19:34:07 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39883 -10.27681 -10.27083 -10.25662 -10.24816 Alpha occ. eigenvalues -- -10.24543 -3.60008 -3.58727 -3.57858 -3.55515 Alpha occ. eigenvalues -- -2.24011 -2.23889 -2.23753 -2.22775 -2.22541 Alpha occ. eigenvalues -- -2.22323 -2.21851 -2.21729 -2.21495 -2.19596 Alpha occ. eigenvalues -- -2.19235 -2.19187 -0.99599 -0.84792 -0.80902 Alpha occ. eigenvalues -- -0.67653 -0.67128 -0.57265 -0.52596 -0.51117 Alpha occ. eigenvalues -- -0.47587 -0.45692 -0.44296 -0.40869 -0.37567 Alpha occ. eigenvalues -- -0.35228 -0.34560 -0.33846 -0.33157 -0.32890 Alpha occ. eigenvalues -- -0.32608 -0.32307 -0.31762 -0.30898 -0.30686 Alpha occ. eigenvalues -- -0.30664 -0.30486 -0.30413 -0.30150 -0.29975 Alpha occ. eigenvalues -- -0.29936 -0.28177 -0.27920 -0.27892 -0.27462 Alpha occ. eigenvalues -- -0.27453 -0.26571 -0.21949 -0.15971 Alpha virt. eigenvalues -- -0.07781 -0.06540 -0.06147 -0.05751 -0.02645 Alpha virt. eigenvalues -- -0.00760 0.00271 0.01170 0.01302 0.03218 Alpha virt. eigenvalues -- 0.03728 0.04152 0.04915 0.05128 0.05523 Alpha virt. eigenvalues -- 0.06882 0.08346 0.09347 0.09861 0.10270 Alpha virt. eigenvalues -- 0.11445 0.11778 0.12272 0.12684 0.13472 Alpha virt. eigenvalues -- 0.14025 0.14144 0.16810 0.17083 0.18009 Alpha virt. eigenvalues -- 0.19680 0.21881 0.22686 0.23449 0.24133 Alpha virt. eigenvalues -- 0.27619 0.28161 0.29748 0.31050 0.32114 Alpha virt. eigenvalues -- 0.33571 0.34044 0.35420 0.36190 0.37952 Alpha virt. eigenvalues -- 0.38494 0.40363 0.41679 0.41877 0.43618 Alpha virt. eigenvalues -- 0.47316 0.51736 0.53460 0.54722 0.55075 Alpha virt. eigenvalues -- 0.55565 0.57237 0.60070 0.61380 0.61936 Alpha virt. eigenvalues -- 0.62470 0.63246 0.64416 0.65558 0.65586 Alpha virt. eigenvalues -- 0.66555 0.67466 0.70761 0.74346 0.75943 Alpha virt. eigenvalues -- 0.76516 0.81025 0.83670 0.84680 0.85606 Alpha virt. eigenvalues -- 0.87833 0.90068 0.99226 1.02763 1.05044 Alpha virt. eigenvalues -- 1.05479 1.07338 1.10581 1.13440 1.17888 Alpha virt. eigenvalues -- 1.21931 1.31358 1.37889 1.46241 1.61779 Alpha virt. eigenvalues -- 1.70296 1.87924 2.46618 Molecular Orbital Coefficients 55 56 57 58 59 O O O O O EIGENVALUES -- -0.27462 -0.27453 -0.26571 -0.21949 -0.15971 1 1 C 1S 0.00018 0.00422 0.00788 -0.00382 -0.00017 2 2S -0.00043 -0.01023 -0.01988 0.00866 0.00027 3 3S -0.00069 -0.01692 -0.02680 0.00634 0.01468 4 4PX -0.00035 -0.01051 -0.02017 0.02270 -0.01689 5 4PY 0.00429 0.00009 0.00058 -0.00053 0.00034 6 4PZ 0.00107 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0.00000 132 2S 0.00004 0.00193 0.00000 0.00177 0.00000 133 3S -0.00001 0.00066 0.00000 0.00092 0.00000 134 4PX -0.00001 -0.00056 0.00000 -0.00017 0.00000 135 4PY 0.00000 0.00000 -0.00005 0.00000 -0.00011 136 4PZ -0.00008 -0.00008 0.00000 -0.00023 0.00000 137 5PX 0.00082 0.00213 0.00000 0.00009 0.00000 138 5PY 0.00000 0.00000 0.00107 0.00000 0.00244 139 5PZ 0.00144 -0.00010 0.00000 0.00154 0.00000 140 6PX -0.00002 -0.00001 0.00000 -0.00029 0.00000 141 6PY 0.00000 0.00000 0.00007 0.00000 -0.00013 142 6PZ 0.00008 -0.00025 0.00000 -0.00002 0.00000 143 7D 0 -0.00010 -0.00008 0.00000 -0.00008 0.00000 144 7D+1 -0.00006 -0.00009 0.00000 -0.00027 0.00000 145 7D-1 0.00000 0.00000 -0.00003 0.00000 -0.00004 146 7D+2 -0.00001 -0.00030 0.00000 -0.00002 0.00000 147 7D-2 0.00000 0.00000 -0.00003 0.00000 -0.00018 148 8D 0 0.00005 -0.00003 0.00000 -0.00006 0.00000 149 8D+1 0.00005 -0.00006 0.00000 -0.00024 0.00000 150 8D-1 0.00000 0.00000 -0.00004 0.00000 0.00027 151 8D+2 0.00024 -0.00029 0.00000 0.00002 0.00000 152 8D-2 0.00000 0.00000 0.00033 0.00000 0.00000 131 132 133 134 135 131 15 Ag 1S 1.97711 132 2S 0.00344 0.49977 133 3S 0.00554 0.18042 0.16496 134 4PX 0.00000 0.00000 0.00000 1.99834 135 4PY 0.00000 0.00000 0.00000 0.00000 1.99585 136 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5PX 0.00000 0.00000 0.00000 0.00090 0.00000 138 5PY 0.00000 0.00000 0.00000 0.00000 0.00218 139 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 6PX 0.00000 0.00000 0.00000 -0.00019 0.00000 141 6PY 0.00000 0.00000 0.00000 0.00000 -0.00018 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 1.99650 137 5PX 0.00000 0.00967 138 5PY 0.00000 0.00000 0.00243 139 5PZ 0.00189 0.00000 0.00000 0.00362 140 6PX 0.00000 0.00304 0.00000 0.00000 0.00516 141 6PY 0.00000 0.00000 0.00017 0.00000 0.00000 142 6PZ -0.00017 0.00000 0.00000 0.00099 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 0.00085 142 6PZ 0.00000 0.00354 143 7D 0 0.00000 0.00000 1.49888 144 7D+1 0.00000 0.00000 0.00000 1.48480 145 7D-1 0.00000 0.00000 0.00000 0.00000 1.50381 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 0.18230 0.00000 0.00000 149 8D+1 0.00000 0.00000 0.00000 0.17948 0.00000 150 8D-1 0.00000 0.00000 0.00000 0.00000 0.18327 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 1.49434 147 7D-2 0.00000 1.49963 148 8D 0 0.00000 0.00000 0.12351 149 8D+1 0.00000 0.00000 0.00000 0.12092 150 8D-1 0.00000 0.00000 0.00000 0.00000 0.12442 151 8D+2 0.18049 0.00000 0.00000 0.00000 0.00000 152 8D-2 0.00000 0.18243 0.00000 0.00000 0.00000 151 152 151 8D+2 0.12155 152 8D-2 0.00000 0.12365 Gross orbital populations: 1 1 1 C 1S 1.99813 2 2S 0.76036 3 3S 0.48059 4 4PX 0.91007 5 4PY 0.73669 6 4PZ 0.93448 7 5PX 0.11009 8 5PY 0.20902 9 5PZ 0.05029 10 2 C 1S 1.99818 11 2S 0.74864 12 3S 0.50869 13 4PX 0.95002 14 4PY 0.74817 15 4PZ 0.92456 16 5PX 0.07809 17 5PY 0.24584 18 5PZ -0.02290 19 3 C 1S 1.99818 20 2S 0.75575 21 3S 0.50377 22 4PX 0.92595 23 4PY 0.70647 24 4PZ 0.96322 25 5PX -0.05859 26 5PY 0.22750 27 5PZ 0.14407 28 4 C 1S 1.99819 29 2S 0.74880 30 3S 0.51618 31 4PX 0.95363 32 4PY 0.74325 33 4PZ 0.92533 34 5PX 0.08351 35 5PY 0.24287 36 5PZ -0.03198 37 5 C 1S 1.99814 38 2S 0.76278 39 3S 0.49394 40 4PX 0.91005 41 4PY 0.72035 42 4PZ 0.94563 43 5PX 0.10080 44 5PY 0.19735 45 5PZ 0.02934 46 6 N 1S 1.99873 47 2S 0.85829 48 3S 0.75135 49 4PX 0.96245 50 4PY 0.87446 51 4PZ 1.13841 52 5PX -0.07569 53 5PY 0.34944 54 5PZ 0.34699 55 7 H 1S 0.52026 56 2S 0.23333 57 8 H 1S 0.52266 58 2S 0.23006 59 9 H 1S 0.51887 60 2S 0.24084 61 10 H 1S 0.51804 62 2S 0.23674 63 11 H 1S 0.51560 64 2S 0.20587 65 12 Ag 1S 1.98588 66 2S 0.60978 67 3S 0.15301 68 4PX 1.99784 69 4PY 1.99790 70 4PZ 1.99927 71 5PX 0.07421 72 5PY 0.02034 73 5PZ 0.15833 74 6PX 0.02542 75 6PY 0.00420 76 6PZ -0.01143 77 7D 0 1.64895 78 7D+1 1.67993 79 7D-1 1.68708 80 7D+2 1.69116 81 7D-2 1.69419 82 8D 0 0.28975 83 8D+1 0.30128 84 8D-1 0.29732 85 8D+2 0.29712 86 8D-2 0.30105 87 13 Ag 1S 1.98790 88 2S 0.81501 89 3S 0.25414 90 4PX 1.99774 91 4PY 1.99781 92 4PZ 1.99743 93 5PX 0.03343 94 5PY 0.01464 95 5PZ 0.02957 96 6PX -0.00023 97 6PY -0.00076 98 6PZ -0.00098 99 7D 0 1.66145 100 7D+1 1.67555 101 7D-1 1.68543 102 7D+2 1.68530 103 7D-2 1.69080 104 8D 0 0.30289 105 8D+1 0.30425 106 8D-1 0.30561 107 8D+2 0.30166 108 8D-2 0.30473 109 14 Ag 1S 1.98688 110 2S 0.72533 111 3S 0.09780 112 4PX 1.99821 113 4PY 1.99790 114 4PZ 1.99786 115 5PX 0.20020 116 5PY 0.01949 117 5PZ 0.05664 118 6PX 0.02568 119 6PY 0.00334 120 6PZ -0.01345 121 7D 0 1.68566 122 7D+1 1.65588 123 7D-1 1.69274 124 7D+2 1.67708 125 7D-2 1.68502 126 8D 0 0.30335 127 8D+1 0.30013 128 8D-1 0.30151 129 8D+2 0.29712 130 8D-2 0.30192 131 15 Ag 1S 1.98843 132 2S 0.84602 133 3S 0.41126 134 4PX 1.99742 135 4PY 1.99772 136 4PZ 1.99755 137 5PX 0.02798 138 5PY 0.00945 139 5PZ 0.00968 140 6PX 0.01056 141 6PY -0.00045 142 6PZ -0.00088 143 7D 0 1.68266 144 7D+1 1.66900 145 7D-1 1.68765 146 7D+2 1.67781 147 7D-2 1.68336 148 8D 0 0.30913 149 8D+1 0.30749 150 8D-1 0.30919 151 8D+2 0.30723 152 8D-2 0.30937 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250692 0.462763 -0.074568 -0.020281 -0.189873 0.443842 2 C 0.462763 5.064440 0.522316 -0.055603 -0.022357 -0.046234 3 C -0.074568 0.522316 5.004461 0.520939 -0.069769 -0.033776 4 C -0.020281 -0.055603 0.520939 5.074159 0.443447 -0.045684 5 C -0.189873 -0.022357 -0.069769 0.443447 5.283513 0.417891 6 N 0.443842 -0.046234 -0.033776 -0.045684 0.417891 6.426066 7 H 0.004169 -0.025133 0.325630 -0.024387 0.004084 -0.000168 8 H 0.332313 -0.040767 0.005083 -0.001018 0.005763 -0.024758 9 H -0.019429 0.316484 -0.016177 0.004092 0.000722 0.003527 10 H 0.000681 0.004308 -0.019078 0.319917 -0.019302 0.003375 11 H 0.004859 -0.000904 0.004799 -0.037646 0.326200 -0.024477 12 Ag -0.004547 0.000003 -0.003878 0.001204 -0.010174 0.088735 13 Ag -0.000158 -0.000069 -0.000146 -0.000072 0.000612 -0.005398 14 Ag -0.000393 -0.000046 0.000469 -0.000096 -0.002358 0.001168 15 Ag -0.000355 0.000077 -0.000003 0.000797 -0.010013 0.000306 7 8 9 10 11 12 1 C 0.004169 0.332313 -0.019429 0.000681 0.004859 -0.004547 2 C -0.025133 -0.040767 0.316484 0.004308 -0.000904 0.000003 3 C 0.325630 0.005083 -0.016177 -0.019078 0.004799 -0.003878 4 C -0.024387 -0.001018 0.004092 0.319917 -0.037646 0.001204 5 C 0.004084 0.005763 0.000722 -0.019302 0.326200 -0.010174 6 N -0.000168 -0.024758 0.003527 0.003375 -0.024477 0.088735 7 H 0.472301 -0.000068 -0.001643 -0.001633 -0.000058 0.000602 8 H -0.000068 0.472137 0.001294 0.000002 -0.000086 0.002900 9 H -0.001643 0.001294 0.469779 -0.000085 0.000002 0.001068 10 H -0.001633 0.000002 -0.000085 0.463712 0.001165 0.000654 11 H -0.000058 -0.000086 0.000002 0.001165 0.431654 0.003097 12 Ag 0.000602 0.002900 0.001068 0.000654 0.003097 18.542968 13 Ag 0.000011 -0.000542 0.000008 0.000043 0.000627 0.182386 14 Ag -0.000114 0.000527 0.000082 -0.000028 0.000904 0.069508 15 Ag 0.000000 -0.000067 -0.000016 0.001055 0.011326 0.028057 13 14 15 1 C -0.000158 -0.000393 -0.000355 2 C -0.000069 -0.000046 0.000077 3 C -0.000146 0.000469 -0.000003 4 C -0.000072 -0.000096 0.000797 5 C 0.000612 -0.002358 -0.010013 6 N -0.005398 0.001168 0.000306 7 H 0.000011 -0.000114 0.000000 8 H -0.000542 0.000527 -0.000067 9 H 0.000008 0.000082 -0.000016 10 H 0.000043 -0.000028 0.001055 11 H 0.000627 0.000904 0.011326 12 Ag 0.182386 0.069508 0.028057 13 Ag 18.768301 0.094196 0.003557 14 Ag 0.094196 18.594920 0.237562 15 Ag 0.003557 0.237562 18.965348 Mulliken atomic charges: 1 1 C -0.189715 2 C -0.179279 3 C -0.166303 4 C -0.179768 5 C -0.158388 6 N -0.204415 7 H 0.246407 8 H 0.247287 9 H 0.240291 10 H 0.245214 11 H 0.278537 12 Ag 0.097417 13 Ag -0.043354 14 Ag 0.003699 15 Ag -0.237630 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.057572 2 C 0.061012 3 C 0.080104 4 C 0.065445 5 C 0.120149 6 N -0.204415 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.097417 13 Ag -0.043354 14 Ag 0.003699 15 Ag -0.237630 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 9084.1599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8242 Y= 0.0984 Z= 6.2558 Tot= 7.9005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -139.0341 YY= -120.2790 ZZ= -119.3991 XY= 0.2608 XZ= 23.1866 YZ= -0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.7967 YY= 5.9584 ZZ= 6.8383 XY= 0.2608 XZ= 23.1866 YZ= -0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1011.2420 YYY= 12.2873 ZZZ= 894.2665 XYY= -301.5910 XXY= 5.8902 XXZ= 413.6894 XZZ= -345.5011 YZZ= 4.8584 YYZ= 298.6110 XYZ= -1.8248 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7946.9246 YYYY= -157.6968 ZZZZ= -8206.5630 XXXY= 64.4032 XXXZ= 3197.7502 YYYX= 56.7874 YYYZ= -42.1231 ZZZX= 2763.4543 ZZZY= -42.8483 XXYY= -1275.4107 XXZZ= -2990.3121 YYZZ= -1500.6312 XXYZ= -22.7927 YYXZ= 883.5952 ZZXY= 22.9899 N-N= 8.926998202108D+02 E-N=-3.614890265841D+03 KE= 4.626356254112D+02 Orbital energies and kinetic energies (alpha): 1 2 55 O -0.27462 3.48301 56 O -0.27453 3.44590 57 O -0.26571 3.41276 58 O -0.21949 0.68458 59 O -0.15971 0.45509 60 V -0.07781 1.55200 61 V -0.06540 0.56426 62 V -0.06147 0.46648 63 V -0.05751 1.37343 64 V -0.02645 0.22825 Total kinetic energy from orbitals= 4.626356254112D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jun 6 19:34:08 2008, MaxMem= 6291456 cpu: 1.4 (Enter /usr/local/gaussian/g03/l9999.exe) 1\1\GINC-M65\FOpt\RB3LYP\LANL2DZ\C5H5Ag4N1\VNAMENSKIY\06-Jun-2008\0\\# P B3LYP/LANL2DZ OPT nosymm Freq=Raman Pop=Regular Geom=AllCheck Guess= Read\\Title Card Required\\0,1\C,0.0002346806,0.0213756895,0.001878375 9\C,0.0000830914,0.0231932322,1.4059229375\C,1.2329923161,-0.003602896 3,2.0854614887\C,2.4232290179,-0.0311567405,1.3354792477\C,2.346157911 1,-0.0311240257,-0.0669581628\N,1.1517707047,-0.0053154913,-0.72318756 57\H,1.2645050901,-0.0029948494,3.1715381593\H,-0.9281296864,0.0415016 434,-0.559942506\H,-0.9416028272,0.0450840068,1.9452538222\H,3.3952917 359,-0.0523903676,1.8176743311\H,3.2393065317,-0.0517068882,-0.6850554 572\Ag,1.2187396311,-0.0113439207,-2.999964084\Ag,1.2454012327,-0.0181 601413,-5.6662879581\Ag,3.7365257199,-0.0630051183,-4.2771978417\Ag,5. 9707641574,-0.0932429992,-2.8420013134\\Version=IA32L-G03RevD.01\HF=-8 31.4439415\RMSD=4.593e-09\RMSF=5.319e-06\Thermal=0.\Dipole=-1.897969,0 .0387141,2.4612392\PG=C01 [X(C5H5Ag4N1)]\\@ BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Leave Link 9999 at Fri Jun 6 19:34:09 2008, MaxMem= 6291456 cpu: 1.1 Job cpu time: 0 days 0 hours 1 minutes 12.6 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Fri Jun 6 19:34:10 2008. (Enter /usr/local/gaussian/g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/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=1,69=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=1,16=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 Fri Jun 6 19:34:11 2008, MaxMem= 6291456 cpu: 1.1 (Enter /usr/local/gaussian/g03/l101.exe) ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: pyridine4Ag.chk Charge = 0 Multiplicity = 1 C,0,0.0002346806,0.0213756895,0.0018783759 C,0,0.0000830914,0.0231932322,1.4059229375 C,0,1.2329923161,-0.0036028963,2.0854614887 C,0,2.4232290179,-0.0311567405,1.3354792477 C,0,2.3461579111,-0.0311240257,-0.0669581628 N,0,1.1517707047,-0.0053154913,-0.7231875657 H,0,1.2645050901,-0.0029948494,3.1715381593 H,0,-0.9281296864,0.0415016434,-0.559942506 H,0,-0.9416028272,0.0450840068,1.9452538222 H,0,3.3952917359,-0.0523903676,1.8176743311 H,0,3.2393065317,-0.0517068882,-0.6850554572 Ag,0,1.2187396311,-0.0113439207,-2.999964084 Ag,0,1.2454012327,-0.0181601413,-5.6662879581 Ag,0,3.7365257199,-0.0630051183,-4.2771978417 Ag,0,5.9707641574,-0.0932429992,-2.8420013134 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 Fri Jun 6 19:34:12 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) 1.404 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3611 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.408 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0854 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4071 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0865 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4046 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0853 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.363 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0864 calculate D2E/DX2 analytically ! ! R12 R(6,12) 2.2778 calculate D2E/DX2 analytically ! ! R13 R(6,13) 4.944 calculate D2E/DX2 analytically ! ! R14 R(6,14) 4.3949 calculate D2E/DX2 analytically ! ! R15 R(6,15) 5.265 calculate D2E/DX2 analytically ! ! R16 R(12,13) 2.6665 calculate D2E/DX2 analytically ! ! R17 R(12,14) 2.8237 calculate D2E/DX2 analytically ! ! R18 R(13,14) 2.8526 calculate D2E/DX2 analytically ! ! R19 R(14,15) 2.6557 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.1976 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.1674 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 116.635 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.8486 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.8022 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 121.3492 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.935 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.5172 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.5478 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.0638 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.4129 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.5232 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.9248 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 121.533 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 116.5422 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.0303 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 123.8775 calculate D2E/DX2 analytically ! ! A18 A(1,6,13) 123.2779 calculate D2E/DX2 analytically ! ! A19 A(1,6,14) 158.224 calculate D2E/DX2 analytically ! ! A20 A(1,6,15) 171.5373 calculate D2E/DX2 analytically ! ! A21 A(5,6,12) 117.0922 calculate D2E/DX2 analytically ! ! A22 A(5,6,13) 117.6918 calculate D2E/DX2 analytically ! ! A23 A(5,6,14) 82.7456 calculate D2E/DX2 analytically ! ! A24 A(5,6,15) 52.5109 calculate D2E/DX2 analytically ! ! A25 A(12,6,15) 64.5822 calculate D2E/DX2 analytically ! ! A26 A(13,6,15) 65.1818 calculate D2E/DX2 analytically ! ! A27 A(12,14,15) 120.3928 calculate D2E/DX2 analytically ! ! A28 L(13,14,15,-2,-1) 183.5705 calculate D2E/DX2 analytically ! ! A29 L(13,14,15,-3,-2) 179.7441 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0046 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9919 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9992 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0026 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0027 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9519 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,13) 179.9395 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,14) -179.8345 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,15) -1.6701 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,5) 179.9921 calculate D2E/DX2 analytically ! ! D11 D(8,1,6,12) -0.0534 calculate D2E/DX2 analytically ! ! D12 D(8,1,6,13) -0.0657 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,14) 0.1603 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) 178.3246 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0061 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.9946 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,4) -179.9904 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,7) 0.0089 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -0.0006 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,10) -179.9974 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,5) -179.9998 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,10) 0.0034 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.007 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,11) 179.9901 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,6) 179.9899 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,11) -0.0131 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,1) 0.0086 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,12) -179.949 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,13) -179.9369 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,14) 179.9457 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,15) 179.6994 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) -179.9886 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) 0.0538 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,13) 0.0659 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,14) -0.0515 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,15) -0.2978 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 Fri Jun 6 19:34:12 2008, MaxMem= 6291456 cpu: 0.1 (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 Fri Jun 6 19:34:12 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 0.000235 0.021376 0.001878 2 6 0 0.000083 0.023193 1.405923 3 6 0 1.232992 -0.003603 2.085461 4 6 0 2.423229 -0.031157 1.335479 5 6 0 2.346158 -0.031124 -0.066958 6 7 0 1.151771 -0.005315 -0.723188 7 1 0 1.264505 -0.002995 3.171538 8 1 0 -0.928130 0.041502 -0.559943 9 1 0 -0.941603 0.045084 1.945254 10 1 0 3.395292 -0.052390 1.817674 11 1 0 3.239307 -0.051707 -0.685055 12 47 0 1.218740 -0.011344 -2.999964 13 47 0 1.245401 -0.018160 -5.666288 14 47 0 3.736526 -0.063005 -4.277198 15 47 0 5.970764 -0.093243 -2.842001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404046 0.000000 3 C 2.421081 1.408033 0.000000 4 C 2.766252 2.424779 1.407088 0.000000 5 C 2.347520 2.770631 2.423387 1.404554 0.000000 6 N 1.361054 2.420807 2.809824 2.419790 1.363035 7 H 3.412582 2.171830 1.086534 2.171301 3.414473 8 H 1.085315 2.174061 3.416233 3.850910 3.311988 9 H 2.159706 1.085417 2.179654 3.420487 3.855409 10 H 3.850840 3.420920 2.179364 1.085297 2.157075 11 H 3.311919 3.856212 3.421020 2.179212 1.086362 12 Ag 3.239889 4.571450 5.085451 4.499695 3.142290 13 Ag 5.803457 7.181135 7.751773 7.100154 5.706516 14 Ag 5.681328 6.801933 6.837737 5.764365 4.433989 15 Ag 6.614228 7.328537 6.836257 5.480894 4.565358 6 7 8 9 10 6 N 0.000000 7 H 3.896358 0.000000 8 H 2.086822 4.328230 0.000000 9 H 3.391951 2.524480 2.505235 0.000000 10 H 3.389924 2.525003 4.934962 4.339865 0.000000 11 H 2.088399 4.333074 4.170356 4.940435 2.507586 12 Ag 2.277769 6.171678 3.250469 5.396799 5.286653 13 Ag 4.944004 8.837860 5.550005 7.919757 7.786713 14 Ag 4.394915 7.848449 5.965561 7.785594 6.104426 15 Ag 5.264960 7.636732 7.267784 8.409385 5.324219 11 12 13 14 15 11 H 0.000000 12 Ag 3.072966 0.000000 13 Ag 5.365581 2.666466 0.000000 14 Ag 3.626409 2.823693 2.852592 0.000000 15 Ag 3.480661 4.755355 5.505569 2.655659 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag4N Framework group C1[X(C5H5Ag4N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 0.2641078 0.2369543 0.1248979 Leave Link 202 at Fri Jun 6 19:34:13 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 59 beta electrons nuclear repulsion energy 892.6998202108 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 Fri Jun 6 19:34:13 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= 2559 LenP2D= 11589. 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= 164204 NUsed= 168555 NTot= 168571 NSgBfM= 160 160 160 160. Leave Link 302 at Fri Jun 6 19:34:21 2008, MaxMem= 6291456 cpu: 8.5 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jun 6 19:34:22 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the checkpoint file: pyridine4Ag.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Jun 6 19:34:22 2008, MaxMem= 6291456 cpu: 0.5 (Enter /usr/local/gaussian/g03/l502.exe) Closed 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. 168554 words used for storage of precomputed grid. IEnd= 270507 IEndB= 270507 NGot= 6291456 MDV= 6063350 LenX= 6063350 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= -831.443941490007 DIIS: error= 5.57D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.443941490007 IErMin= 1 ErrMin= 5.57D-08 ErrMax= 5.57D-08 EMaxC= 1.00D-01 BMatC= 1.73D-13 BMatP= 1.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=9.18D-09 MaxDP=3.38D-07 OVMax= 4.31D-07 SCF Done: E(RB+HF-LYP) = -831.443941490 A.U. after 1 cycles Convg = 0.9185D-08 -V/T = 2.7972 S**2 = 0.0000 KE= 4.626356205676D+02 PE=-3.614890260997D+03 EE= 1.428110878729D+03 Leave Link 502 at Fri Jun 6 19:34:54 2008, MaxMem= 6291456 cpu: 31.3 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 152 NOA= 59 NOB= 59 NVA= 93 NVB= 93 **** Warning!!: The smallest alpha delta epsilon is 0.81892783D-01 Leave Link 801 at Fri Jun 6 19:34:55 2008, MaxMem= 6291456 cpu: 0.8 (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= 2559 LenP2D= 11589. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Fri Jun 6 19:35:09 2008, MaxMem= 6291456 cpu: 13.8 (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 Fri Jun 6 19:35:09 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 16 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Jun 6 19:44:04 2008, MaxMem= 6291456 cpu: 532.5 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell 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. Defaulting to unpruned grid for atomic number 47. 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. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 44 vectors were produced by pass 5. 12 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.34D-15 Conv= 1.00D-12. Inverted reduced A of dimension 290 with in-core refinement. Isotropic polarizability for W= 0.000000 266.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Jun 6 19:57:19 2008, MaxMem= 6291456 cpu: 792.4 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39883 -10.27681 -10.27083 -10.25662 -10.24816 Alpha occ. eigenvalues -- -10.24543 -3.60008 -3.58727 -3.57858 -3.55515 Alpha occ. eigenvalues -- -2.24011 -2.23889 -2.23753 -2.22775 -2.22541 Alpha occ. eigenvalues -- -2.22323 -2.21850 -2.21729 -2.21495 -2.19596 Alpha occ. eigenvalues -- -2.19235 -2.19187 -0.99599 -0.84792 -0.80902 Alpha occ. eigenvalues -- -0.67653 -0.67128 -0.57265 -0.52596 -0.51117 Alpha occ. eigenvalues -- -0.47587 -0.45692 -0.44296 -0.40869 -0.37567 Alpha occ. eigenvalues -- -0.35228 -0.34560 -0.33846 -0.33157 -0.32890 Alpha occ. eigenvalues -- -0.32608 -0.32307 -0.31762 -0.30898 -0.30686 Alpha occ. eigenvalues -- -0.30664 -0.30486 -0.30413 -0.30150 -0.29975 Alpha occ. eigenvalues -- -0.29936 -0.28176 -0.27920 -0.27892 -0.27462 Alpha occ. eigenvalues -- -0.27453 -0.26571 -0.21949 -0.15971 Alpha virt. eigenvalues -- -0.07781 -0.06540 -0.06147 -0.05751 -0.02645 Alpha virt. eigenvalues -- -0.00760 0.00271 0.01170 0.01302 0.03218 Alpha virt. eigenvalues -- 0.03728 0.04152 0.04915 0.05128 0.05523 Alpha virt. eigenvalues -- 0.06882 0.08346 0.09347 0.09861 0.10270 Alpha virt. eigenvalues -- 0.11445 0.11778 0.12272 0.12684 0.13472 Alpha virt. eigenvalues -- 0.14025 0.14144 0.16810 0.17083 0.18009 Alpha virt. eigenvalues -- 0.19680 0.21881 0.22686 0.23449 0.24133 Alpha virt. eigenvalues -- 0.27619 0.28161 0.29748 0.31050 0.32114 Alpha virt. eigenvalues -- 0.33571 0.34044 0.35420 0.36190 0.37952 Alpha virt. eigenvalues -- 0.38494 0.40363 0.41679 0.41877 0.43618 Alpha virt. eigenvalues -- 0.47316 0.51736 0.53460 0.54722 0.55075 Alpha virt. eigenvalues -- 0.55565 0.57237 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0.00000 -0.00027 152 8D-2 0.00295 0.00000 0.00000 0.00043 0.00000 121 122 123 124 125 121 7D 0 1.50478 122 7D+1 0.00000 1.47415 123 7D-1 0.00000 0.00000 1.51220 124 7D+2 0.00000 0.00000 0.00000 1.49761 125 7D-2 0.00000 0.00000 0.00000 0.00000 1.50481 126 8D 0 0.17923 0.00000 0.00000 0.00000 0.00000 127 8D+1 0.00000 0.17320 0.00000 0.00000 0.00000 128 8D-1 0.00000 0.00000 0.17933 0.00000 0.00000 129 8D+2 0.00000 0.00000 0.00000 0.17453 0.00000 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.17789 131 15 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00002 0.00146 0.00000 0.00102 0.00000 133 3S -0.00001 0.00033 0.00000 0.00040 0.00000 134 4PX 0.00000 -0.00009 0.00000 -0.00003 0.00000 135 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 136 4PZ -0.00001 -0.00002 0.00000 -0.00003 0.00000 137 5PX 0.00038 0.00161 0.00000 0.00027 0.00000 138 5PY 0.00000 0.00000 0.00053 0.00000 0.00121 139 5PZ 0.00072 0.00004 0.00000 0.00096 0.00000 140 6PX 0.00000 0.00000 0.00000 -0.00012 0.00000 141 6PY 0.00000 0.00000 0.00003 0.00000 -0.00005 142 6PZ 0.00003 -0.00010 0.00000 0.00000 0.00000 143 7D 0 -0.00003 -0.00002 0.00000 -0.00001 0.00000 144 7D+1 -0.00003 -0.00012 0.00000 -0.00013 0.00000 145 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00003 146 7D+2 -0.00001 -0.00013 0.00000 -0.00004 0.00000 147 7D-2 0.00000 0.00000 -0.00003 0.00000 -0.00005 148 8D 0 -0.00016 -0.00011 0.00000 -0.00009 0.00000 149 8D+1 -0.00011 -0.00041 0.00000 -0.00050 0.00000 150 8D-1 0.00000 0.00000 -0.00003 0.00000 -0.00011 151 8D+2 -0.00003 -0.00051 0.00000 -0.00006 0.00000 152 8D-2 0.00000 0.00000 -0.00009 0.00000 -0.00023 126 127 128 129 130 126 8D 0 0.11914 127 8D+1 0.00000 0.11352 128 8D-1 0.00000 0.00000 0.11858 129 8D+2 0.00000 0.00000 0.00000 0.11355 130 8D-2 0.00000 0.00000 0.00000 0.00000 0.11735 131 15 Ag 1S 0.00000 0.00026 0.00000 0.00015 0.00000 132 2S 0.00004 0.00193 0.00000 0.00177 0.00000 133 3S -0.00001 0.00066 0.00000 0.00092 0.00000 134 4PX -0.00001 -0.00056 0.00000 -0.00017 0.00000 135 4PY 0.00000 0.00000 -0.00005 0.00000 -0.00011 136 4PZ -0.00008 -0.00008 0.00000 -0.00023 0.00000 137 5PX 0.00082 0.00213 0.00000 0.00009 0.00000 138 5PY 0.00000 0.00000 0.00107 0.00000 0.00244 139 5PZ 0.00144 -0.00010 0.00000 0.00154 0.00000 140 6PX -0.00002 -0.00001 0.00000 -0.00029 0.00000 141 6PY 0.00000 0.00000 0.00007 0.00000 -0.00013 142 6PZ 0.00008 -0.00025 0.00000 -0.00002 0.00000 143 7D 0 -0.00010 -0.00008 0.00000 -0.00008 0.00000 144 7D+1 -0.00006 -0.00009 0.00000 -0.00027 0.00000 145 7D-1 0.00000 0.00000 -0.00003 0.00000 -0.00004 146 7D+2 -0.00001 -0.00030 0.00000 -0.00002 0.00000 147 7D-2 0.00000 0.00000 -0.00003 0.00000 -0.00018 148 8D 0 0.00005 -0.00003 0.00000 -0.00006 0.00000 149 8D+1 0.00005 -0.00006 0.00000 -0.00024 0.00000 150 8D-1 0.00000 0.00000 -0.00004 0.00000 0.00027 151 8D+2 0.00024 -0.00029 0.00000 0.00002 0.00000 152 8D-2 0.00000 0.00000 0.00033 0.00000 0.00000 131 132 133 134 135 131 15 Ag 1S 1.97711 132 2S 0.00344 0.49977 133 3S 0.00554 0.18042 0.16496 134 4PX 0.00000 0.00000 0.00000 1.99834 135 4PY 0.00000 0.00000 0.00000 0.00000 1.99585 136 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5PX 0.00000 0.00000 0.00000 0.00090 0.00000 138 5PY 0.00000 0.00000 0.00000 0.00000 0.00218 139 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 6PX 0.00000 0.00000 0.00000 -0.00019 0.00000 141 6PY 0.00000 0.00000 0.00000 0.00000 -0.00018 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 1.99650 137 5PX 0.00000 0.00967 138 5PY 0.00000 0.00000 0.00243 139 5PZ 0.00189 0.00000 0.00000 0.00362 140 6PX 0.00000 0.00304 0.00000 0.00000 0.00516 141 6PY 0.00000 0.00000 0.00017 0.00000 0.00000 142 6PZ -0.00017 0.00000 0.00000 0.00099 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 0.00085 142 6PZ 0.00000 0.00354 143 7D 0 0.00000 0.00000 1.49888 144 7D+1 0.00000 0.00000 0.00000 1.48480 145 7D-1 0.00000 0.00000 0.00000 0.00000 1.50381 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 0.18230 0.00000 0.00000 149 8D+1 0.00000 0.00000 0.00000 0.17948 0.00000 150 8D-1 0.00000 0.00000 0.00000 0.00000 0.18327 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 1.49434 147 7D-2 0.00000 1.49963 148 8D 0 0.00000 0.00000 0.12351 149 8D+1 0.00000 0.00000 0.00000 0.12092 150 8D-1 0.00000 0.00000 0.00000 0.00000 0.12442 151 8D+2 0.18049 0.00000 0.00000 0.00000 0.00000 152 8D-2 0.00000 0.18243 0.00000 0.00000 0.00000 151 152 151 8D+2 0.12155 152 8D-2 0.00000 0.12365 Gross orbital populations: 1 1 1 C 1S 1.99813 2 2S 0.76036 3 3S 0.48059 4 4PX 0.91007 5 4PY 0.73669 6 4PZ 0.93448 7 5PX 0.11009 8 5PY 0.20902 9 5PZ 0.05029 10 2 C 1S 1.99818 11 2S 0.74864 12 3S 0.50869 13 4PX 0.95002 14 4PY 0.74817 15 4PZ 0.92456 16 5PX 0.07809 17 5PY 0.24584 18 5PZ -0.02290 19 3 C 1S 1.99818 20 2S 0.75575 21 3S 0.50377 22 4PX 0.92595 23 4PY 0.70647 24 4PZ 0.96322 25 5PX -0.05859 26 5PY 0.22750 27 5PZ 0.14407 28 4 C 1S 1.99819 29 2S 0.74880 30 3S 0.51618 31 4PX 0.95363 32 4PY 0.74325 33 4PZ 0.92533 34 5PX 0.08351 35 5PY 0.24287 36 5PZ -0.03198 37 5 C 1S 1.99814 38 2S 0.76278 39 3S 0.49394 40 4PX 0.91005 41 4PY 0.72035 42 4PZ 0.94563 43 5PX 0.10080 44 5PY 0.19735 45 5PZ 0.02934 46 6 N 1S 1.99873 47 2S 0.85829 48 3S 0.75135 49 4PX 0.96245 50 4PY 0.87446 51 4PZ 1.13841 52 5PX -0.07569 53 5PY 0.34944 54 5PZ 0.34699 55 7 H 1S 0.52026 56 2S 0.23333 57 8 H 1S 0.52266 58 2S 0.23006 59 9 H 1S 0.51887 60 2S 0.24084 61 10 H 1S 0.51804 62 2S 0.23674 63 11 H 1S 0.51560 64 2S 0.20587 65 12 Ag 1S 1.98588 66 2S 0.60978 67 3S 0.15301 68 4PX 1.99784 69 4PY 1.99790 70 4PZ 1.99927 71 5PX 0.07421 72 5PY 0.02034 73 5PZ 0.15833 74 6PX 0.02542 75 6PY 0.00420 76 6PZ -0.01143 77 7D 0 1.64895 78 7D+1 1.67993 79 7D-1 1.68708 80 7D+2 1.69116 81 7D-2 1.69419 82 8D 0 0.28975 83 8D+1 0.30128 84 8D-1 0.29732 85 8D+2 0.29712 86 8D-2 0.30105 87 13 Ag 1S 1.98790 88 2S 0.81501 89 3S 0.25414 90 4PX 1.99774 91 4PY 1.99781 92 4PZ 1.99743 93 5PX 0.03343 94 5PY 0.01464 95 5PZ 0.02957 96 6PX -0.00023 97 6PY -0.00076 98 6PZ -0.00098 99 7D 0 1.66145 100 7D+1 1.67555 101 7D-1 1.68543 102 7D+2 1.68530 103 7D-2 1.69080 104 8D 0 0.30289 105 8D+1 0.30425 106 8D-1 0.30561 107 8D+2 0.30166 108 8D-2 0.30473 109 14 Ag 1S 1.98688 110 2S 0.72533 111 3S 0.09780 112 4PX 1.99821 113 4PY 1.99790 114 4PZ 1.99786 115 5PX 0.20020 116 5PY 0.01949 117 5PZ 0.05664 118 6PX 0.02568 119 6PY 0.00334 120 6PZ -0.01345 121 7D 0 1.68566 122 7D+1 1.65588 123 7D-1 1.69274 124 7D+2 1.67708 125 7D-2 1.68502 126 8D 0 0.30335 127 8D+1 0.30013 128 8D-1 0.30151 129 8D+2 0.29712 130 8D-2 0.30192 131 15 Ag 1S 1.98843 132 2S 0.84602 133 3S 0.41126 134 4PX 1.99742 135 4PY 1.99772 136 4PZ 1.99755 137 5PX 0.02798 138 5PY 0.00945 139 5PZ 0.00968 140 6PX 0.01056 141 6PY -0.00045 142 6PZ -0.00088 143 7D 0 1.68266 144 7D+1 1.66900 145 7D-1 1.68765 146 7D+2 1.67781 147 7D-2 1.68336 148 8D 0 0.30913 149 8D+1 0.30749 150 8D-1 0.30919 151 8D+2 0.30723 152 8D-2 0.30937 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250692 0.462763 -0.074568 -0.020281 -0.189873 0.443842 2 C 0.462763 5.064442 0.522316 -0.055603 -0.022357 -0.046234 3 C -0.074568 0.522316 5.004462 0.520939 -0.069769 -0.033776 4 C -0.020281 -0.055603 0.520939 5.074158 0.443447 -0.045684 5 C -0.189873 -0.022357 -0.069769 0.443447 5.283513 0.417891 6 N 0.443842 -0.046234 -0.033776 -0.045684 0.417891 6.426064 7 H 0.004169 -0.025133 0.325630 -0.024387 0.004084 -0.000168 8 H 0.332313 -0.040767 0.005083 -0.001018 0.005763 -0.024758 9 H -0.019429 0.316484 -0.016177 0.004092 0.000722 0.003527 10 H 0.000681 0.004308 -0.019078 0.319917 -0.019302 0.003375 11 H 0.004859 -0.000904 0.004799 -0.037646 0.326200 -0.024477 12 Ag -0.004547 0.000003 -0.003878 0.001204 -0.010174 0.088736 13 Ag -0.000158 -0.000069 -0.000146 -0.000072 0.000612 -0.005398 14 Ag -0.000393 -0.000046 0.000469 -0.000096 -0.002358 0.001168 15 Ag -0.000355 0.000077 -0.000003 0.000797 -0.010013 0.000306 7 8 9 10 11 12 1 C 0.004169 0.332313 -0.019429 0.000681 0.004859 -0.004547 2 C -0.025133 -0.040767 0.316484 0.004308 -0.000904 0.000003 3 C 0.325630 0.005083 -0.016177 -0.019078 0.004799 -0.003878 4 C -0.024387 -0.001018 0.004092 0.319917 -0.037646 0.001204 5 C 0.004084 0.005763 0.000722 -0.019302 0.326200 -0.010174 6 N -0.000168 -0.024758 0.003527 0.003375 -0.024477 0.088736 7 H 0.472301 -0.000068 -0.001643 -0.001633 -0.000058 0.000602 8 H -0.000068 0.472137 0.001294 0.000002 -0.000086 0.002900 9 H -0.001643 0.001294 0.469779 -0.000085 0.000002 0.001068 10 H -0.001633 0.000002 -0.000085 0.463712 0.001165 0.000654 11 H -0.000058 -0.000086 0.000002 0.001165 0.431654 0.003097 12 Ag 0.000602 0.002900 0.001068 0.000654 0.003097 18.542968 13 Ag 0.000011 -0.000542 0.000008 0.000043 0.000627 0.182386 14 Ag -0.000114 0.000527 0.000082 -0.000028 0.000904 0.069508 15 Ag 0.000000 -0.000067 -0.000016 0.001055 0.011326 0.028057 13 14 15 1 C -0.000158 -0.000393 -0.000355 2 C -0.000069 -0.000046 0.000077 3 C -0.000146 0.000469 -0.000003 4 C -0.000072 -0.000096 0.000797 5 C 0.000612 -0.002358 -0.010013 6 N -0.005398 0.001168 0.000306 7 H 0.000011 -0.000114 0.000000 8 H -0.000542 0.000527 -0.000067 9 H 0.000008 0.000082 -0.000016 10 H 0.000043 -0.000028 0.001055 11 H 0.000627 0.000904 0.011326 12 Ag 0.182386 0.069508 0.028057 13 Ag 18.768301 0.094196 0.003557 14 Ag 0.094196 18.594920 0.237561 15 Ag 0.003557 0.237561 18.965349 Mulliken atomic charges: 1 1 C -0.189715 2 C -0.179281 3 C -0.166304 4 C -0.179768 5 C -0.158388 6 N -0.204413 7 H 0.246407 8 H 0.247287 9 H 0.240291 10 H 0.245214 11 H 0.278537 12 Ag 0.097416 13 Ag -0.043354 14 Ag 0.003700 15 Ag -0.237631 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.057572 2 C 0.061011 3 C 0.080103 4 C 0.065446 5 C 0.120149 6 N -0.204413 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.097416 13 Ag -0.043354 14 Ag 0.003700 15 Ag -0.237631 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.127911 2 C -0.108634 3 C 0.092524 4 C -0.131790 5 C 0.085766 6 N -0.371334 7 H 0.053697 8 H 0.072594 9 H 0.053028 10 H 0.068570 11 H 0.084862 12 Ag 0.331048 13 Ag -0.195506 14 Ag 0.104449 15 Ag -0.267186 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.200505 2 C -0.055606 3 C 0.146221 4 C -0.063220 5 C 0.170629 6 N -0.371334 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.331048 13 Ag -0.195506 14 Ag 0.104449 15 Ag -0.267186 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 9084.1600 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8242 Y= 0.0984 Z= 6.2558 Tot= 7.9005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -139.0342 YY= -120.2791 ZZ= -119.3992 XY= 0.2608 XZ= 23.1866 YZ= -0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.7967 YY= 5.9584 ZZ= 6.8383 XY= 0.2608 XZ= 23.1866 YZ= -0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1011.2427 YYY= 12.2873 ZZZ= 894.2666 XYY= -301.5910 XXY= 5.8902 XXZ= 413.6896 XZZ= -345.5012 YZZ= 4.8585 YYZ= 298.6110 XYZ= -1.8248 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7946.9305 YYYY= -157.6968 ZZZZ= -8206.5639 XXXY= 64.4033 XXXZ= 3197.7522 YYYX= 56.7874 YYYZ= -42.1231 ZZZX= 2763.4544 ZZZY= -42.8484 XXYY= -1275.4108 XXZZ= -2990.3127 YYZZ= -1500.6313 XXYZ= -22.7927 YYXZ= 883.5952 ZZXY= 22.9900 N-N= 8.926998202108D+02 E-N=-3.614890244150D+03 KE= 4.626356205676D+02 Orbital energies and kinetic energies (alpha): 1 2 55 O -0.27462 3.48301 56 O -0.27453 3.44590 57 O -0.26571 3.41276 58 O -0.21949 0.68458 59 O -0.15971 0.45509 60 V -0.07781 1.55200 61 V -0.06540 0.56426 62 V -0.06147 0.46648 63 V -0.05751 1.37343 64 V -0.02645 0.22825 Total kinetic energy from orbitals= 4.626356205676D+02 Exact polarizability: 366.598 -4.057 139.732 54.461 -0.683 294.564 Approx polarizability: 673.693 -7.768 225.257 152.597 -2.035 479.997 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jun 6 19:57:22 2008, MaxMem= 6291456 cpu: 2.1 (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= 16625. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Fri Jun 6 19:57:52 2008, MaxMem= 6291456 cpu: 29.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jun 6 19:57:52 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 Fri Jun 6 20:12:36 2008, MaxMem= 6291456 cpu: 881.0 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-1.89796997D+00 3.87144367D-02 2.46123319D+00 Polarizability= 3.66598085D+02-4.05694496D+00 1.39732394D+02 5.44610648D+01-6.83017233D-01 2.94563747D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007486 0.000000065 0.000006273 2 6 -0.000004036 -0.000000502 -0.000002093 3 6 -0.000003292 0.000001498 -0.000002555 4 6 -0.000001587 0.000001146 0.000004184 5 6 0.000003079 0.000000115 -0.000014504 6 7 -0.000016374 -0.000004298 0.000000160 7 1 -0.000006589 0.000001193 -0.000000502 8 1 0.000001242 -0.000001251 -0.000005933 9 1 -0.000004574 -0.000001996 -0.000005425 10 1 -0.000004113 0.000003498 0.000003394 11 1 0.000000505 0.000002564 0.000001666 12 47 0.000002648 -0.000001593 0.000005286 13 47 0.000011586 -0.000003780 -0.000003441 14 47 0.000008559 0.000001035 0.000003864 15 47 0.000005460 0.000002308 0.000009625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016374 RMS 0.000005305 Leave Link 716 at Fri Jun 6 20:12:36 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 Fri Jun 6 20:12:37 2008, MaxMem= 6291456 cpu: 0.0 (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 59 beta electrons nuclear repulsion energy 892.6998202108 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 Fri Jun 6 20:12:39 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= 2559 LenP2D= 11589. 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= 164204 NUsed= 168555 NTot= 168571 NSgBfM= 160 160 160 160. Leave Link 302 at Fri Jun 6 20:12:48 2008, MaxMem= 6291456 cpu: 8.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 893.7045933467 hartrees. Leave Link 303 at Fri Jun 6 20:12:48 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. Leave Link 401 at Fri Jun 6 20:12:48 2008, MaxMem= 6291456 cpu: 0.5 (Enter /usr/local/gaussian/g03/l502.exe) Closed 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. 168554 words used for storage of precomputed grid. IEnd= 270507 IEndB= 270507 NGot= 6291456 MDV= 6063350 LenX= 6063350 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= -831.447528133469 DIIS: error= 1.30D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.447528133469 IErMin= 1 ErrMin= 1.30D-03 ErrMax= 1.30D-03 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.093 Goal= None Shift= 0.000 GapD= 0.093 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.72D-04 MaxDP=1.69D-02 OVMax= 6.45D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.36D-04 CP: 1.00D+00 E= -831.447818035347 Delta-E= -0.000289901878 Rises=F Damp=T DIIS: error= 3.90D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.447818035347 IErMin= 2 ErrMin= 3.90D-04 ErrMax= 3.90D-04 EMaxC= 1.00D-01 BMatC= 3.09D-05 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03 Coeff-Com: 0.239D+00 0.761D+00 Coeff-En: 0.223D-01 0.978D+00 Coeff: 0.238D+00 0.762D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.62D-04 MaxDP=3.76D-03 DE=-2.90D-04 OVMax= 2.39D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.58D-04 CP: 1.00D+00 1.15D+00 E= -831.448155590187 Delta-E= -0.000337554839 Rises=F Damp=F DIIS: error= 2.87D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.448155590187 IErMin= 3 ErrMin= 2.87D-04 ErrMax= 2.87D-04 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 3.09D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03 Coeff-Com: 0.939D-01 0.347D+00 0.559D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.937D-01 0.346D+00 0.561D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=5.50D-05 MaxDP=1.34D-03 DE=-3.38D-04 OVMax= 4.51D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.56D-05 CP: 1.00D+00 1.03D+00 1.05D+00 E= -831.448180389190 Delta-E= -0.000024799004 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.448180389190 IErMin= 4 ErrMin= 1.38D-04 ErrMax= 1.38D-04 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 1.52D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: 0.400D-01 0.327D-01 0.178D+00 0.749D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.399D-01 0.327D-01 0.178D+00 0.749D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=4.26D-04 DE=-2.48D-05 OVMax= 1.02D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.63D-05 CP: 1.00D+00 1.03D+00 1.08D+00 9.05D-01 E= -831.448180898243 Delta-E= -0.000000509053 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.448180898243 IErMin= 5 ErrMin= 1.09D-04 ErrMax= 1.09D-04 EMaxC= 1.00D-01 BMatC= 9.13D-07 BMatP= 1.08D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: 0.160D-01-0.323D-01 0.365D-01 0.521D+00 0.459D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.405D+00 0.595D+00 Coeff: 0.159D-01-0.322D-01 0.364D-01 0.521D+00 0.459D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=9.22D-06 MaxDP=2.62D-04 DE=-5.09D-07 OVMax= 3.61D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.84D-06 CP: 1.00D+00 1.02D+00 1.11D+00 9.84D-01 7.74D-01 E= -831.448181949076 Delta-E= -0.000001050832 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.448181949076 IErMin= 6 ErrMin= 2.13D-05 ErrMax= 2.13D-05 EMaxC= 1.00D-01 BMatC= 2.56D-08 BMatP= 9.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.678D-02-0.204D-01 0.408D-02 0.212D+00 0.219D+00 0.579D+00 Coeff: 0.678D-02-0.204D-01 0.408D-02 0.212D+00 0.219D+00 0.579D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=6.92D-05 DE=-1.05D-06 OVMax= 1.26D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 1.00D+00 1.02D+00 1.11D+00 1.00D+00 7.58D-01 CP: 8.41D-01 E= -831.448181982372 Delta-E= -0.000000033296 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.448181982372 IErMin= 7 ErrMin= 1.24D-05 ErrMax= 1.24D-05 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 2.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-02-0.102D-01-0.539D-02 0.604D-01 0.720D-01 0.407D+00 Coeff-Com: 0.474D+00 Coeff: 0.244D-02-0.102D-01-0.539D-02 0.604D-01 0.720D-01 0.407D+00 Coeff: 0.474D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=9.01D-07 MaxDP=2.56D-05 DE=-3.33D-08 OVMax= 2.68D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.41D-07 CP: 1.00D+00 1.02D+00 1.11D+00 1.01D+00 7.65D-01 CP: 8.77D-01 7.02D-01 E= -831.448181996016 Delta-E= -0.000000013644 Rises=F Damp=F DIIS: error= 8.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.448181996016 IErMin= 8 ErrMin= 8.31D-07 ErrMax= 8.31D-07 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 1.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-03-0.177D-02-0.196D-02 0.582D-03 0.359D-02 0.864D-01 Coeff-Com: 0.141D+00 0.771D+00 Coeff: 0.252D-03-0.177D-02-0.196D-02 0.582D-03 0.359D-02 0.864D-01 Coeff: 0.141D+00 0.771D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=8.89D-06 DE=-1.36D-08 OVMax= 1.32D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.02D+00 1.12D+00 1.01D+00 7.66D-01 CP: 8.94D-01 7.20D-01 9.59D-01 E= -831.448181995854 Delta-E= 0.000000000162 Rises=F Damp=F DIIS: error= 5.54D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -831.448181996016 IErMin= 9 ErrMin= 5.54D-07 ErrMax= 5.54D-07 EMaxC= 1.00D-01 BMatC= 7.01D-11 BMatP= 1.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-04-0.175D-03-0.563D-03-0.404D-02-0.312D-02 0.140D-01 Coeff-Com: 0.366D-01 0.466D+00 0.491D+00 Coeff: -0.266D-04-0.175D-03-0.563D-03-0.404D-02-0.312D-02 0.140D-01 Coeff: 0.366D-01 0.466D+00 0.491D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=8.95D-08 MaxDP=2.84D-06 DE= 1.62D-10 OVMax= 7.42D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.80D-08 CP: 1.00D+00 1.02D+00 1.12D+00 1.01D+00 7.68D-01 CP: 8.93D-01 7.21D-01 9.75D-01 7.10D-01 E= -831.448181995318 Delta-E= 0.000000000536 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -831.448181996016 IErMin=10 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 2.34D-12 BMatP= 7.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-04 0.863D-04-0.855D-05-0.161D-02-0.135D-02-0.291D-02 Coeff-Com: -0.349D-03 0.110D+00 0.197D+00 0.699D+00 Coeff: -0.299D-04 0.863D-04-0.855D-05-0.161D-02-0.135D-02-0.291D-02 Coeff: -0.349D-03 0.110D+00 0.197D+00 0.699D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=6.64D-07 DE= 5.36D-10 OVMax= 1.37D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.65D-08 CP: 1.00D+00 1.02D+00 1.12D+00 1.01D+00 7.68D-01 CP: 8.93D-01 7.23D-01 9.82D-01 7.11D-01 8.35D-01 E= -831.448181994259 Delta-E= 0.000000001059 Rises=F Damp=F DIIS: error= 2.41D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 8 EnMin= -831.448181996016 IErMin=11 ErrMin= 2.41D-08 ErrMax= 2.41D-08 EMaxC= 1.00D-01 BMatC= 1.14D-13 BMatP= 2.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-05 0.334D-04 0.234D-04-0.330D-03-0.363D-03-0.154D-02 Coeff-Com: -0.235D-02 0.841D-02 0.376D-01 0.220D+00 0.739D+00 Coeff: -0.470D-05 0.334D-04 0.234D-04-0.330D-03-0.363D-03-0.154D-02 Coeff: -0.235D-02 0.841D-02 0.376D-01 0.220D+00 0.739D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=6.00D-09 MaxDP=1.24D-07 DE= 1.06D-09 OVMax= 3.55D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 4.10D-09 CP: 1.00D+00 1.02D+00 1.12D+00 1.01D+00 7.68D-01 CP: 8.93D-01 7.23D-01 9.85D-01 7.21D-01 8.65D-01 CP: 9.21D-01 E= -831.448181994840 Delta-E= -0.000000000581 Rises=F Damp=F DIIS: error= 1.35D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 8 EnMin= -831.448181996016 IErMin=12 ErrMin= 1.35D-08 ErrMax= 1.35D-08 EMaxC= 1.00D-01 BMatC= 1.63D-14 BMatP= 1.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.941D-06 0.499D-05 0.104D-04 0.777D-05-0.366D-04-0.467D-03 Coeff-Com: -0.112D-02-0.603D-02 0.188D-02 0.476D-01 0.345D+00 0.613D+00 Coeff: 0.941D-06 0.499D-05 0.104D-04 0.777D-05-0.366D-04-0.467D-03 Coeff: -0.112D-02-0.603D-02 0.188D-02 0.476D-01 0.345D+00 0.613D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.59D-09 MaxDP=3.87D-08 DE=-5.81D-10 OVMax= 7.85D-08 SCF Done: E(RB+HF-LYP) = -831.448181995 A.U. after 12 cycles Convg = 0.1593D-08 -V/T = 2.7972 S**2 = 0.0000 KE= 4.626328132783D+02 PE=-3.615818076938D+03 EE= 1.428032488319D+03 Leave Link 502 at Fri Jun 6 20:18:26 2008, MaxMem= 6291456 cpu: 336.3 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 152 NOA= 59 NOB= 59 NVA= 93 NVB= 93 **** Warning!!: The smallest alpha delta epsilon is 0.88974552D-01 Leave Link 801 at Fri Jun 6 20:18:26 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= 2559 LenP2D= 11589. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Fri Jun 6 20:18:40 2008, MaxMem= 6291456 cpu: 13.0 (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 Fri Jun 6 20:18:40 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 16 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Jun 6 20:27:35 2008, MaxMem= 6291456 cpu: 532.6 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell 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. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 4.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.365793D+03 2 -0.391470D+01 0.140277D+03 3 0.532965D+02 -0.576574D+00 0.292909D+03 Isotropic polarizability for W= 0.000000 266.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Jun 6 20:35:19 2008, MaxMem= 6291456 cpu: 462.8 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.40507 -10.28160 -10.27777 -10.26223 -10.25251 Alpha occ. eigenvalues -- -10.25227 -3.60908 -3.59742 -3.59117 -3.56777 Alpha occ. eigenvalues -- -2.24912 -2.24802 -2.24649 -2.23788 -2.23566 Alpha occ. eigenvalues -- -2.23339 -2.23096 -2.22993 -2.22763 -2.20858 Alpha occ. eigenvalues -- -2.20485 -2.20438 -1.00196 -0.85359 -0.81474 Alpha occ. eigenvalues -- -0.68231 -0.67693 -0.57834 -0.53166 -0.51677 Alpha occ. eigenvalues -- -0.48153 -0.46291 -0.44886 -0.41440 -0.38353 Alpha occ. eigenvalues -- -0.36249 -0.35364 -0.34976 -0.34078 -0.33884 Alpha occ. eigenvalues -- -0.33438 -0.33249 -0.32852 -0.32023 -0.31749 Alpha occ. eigenvalues -- -0.31608 -0.31552 -0.31302 -0.31186 -0.31045 Alpha occ. eigenvalues -- -0.31040 -0.29257 -0.29166 -0.29094 -0.28711 Alpha occ. eigenvalues -- -0.28667 -0.27691 -0.22991 -0.17262 Alpha virt. eigenvalues -- -0.08364 -0.07547 -0.07196 -0.06318 -0.03639 Alpha virt. eigenvalues -- -0.01975 -0.01124 -0.00272 0.00686 0.02538 Alpha virt. eigenvalues -- 0.02610 0.03279 0.03600 0.04122 0.04285 Alpha virt. eigenvalues -- 0.06057 0.07721 0.08126 0.08909 0.09328 Alpha virt. eigenvalues -- 0.10405 0.10915 0.10979 0.11707 0.12980 Alpha virt. eigenvalues -- 0.13291 0.13345 0.15483 0.16238 0.17124 Alpha virt. eigenvalues -- 0.19033 0.21322 0.22047 0.22551 0.23458 Alpha virt. eigenvalues -- 0.26968 0.27623 0.28875 0.30127 0.31570 Alpha virt. eigenvalues -- 0.32830 0.33465 0.34633 0.35650 0.37333 Alpha virt. eigenvalues -- 0.37921 0.39744 0.41103 0.41110 0.43033 Alpha virt. eigenvalues -- 0.46700 0.50662 0.52618 0.53651 0.54382 Alpha virt. eigenvalues -- 0.54606 0.56525 0.59194 0.60616 0.60663 Alpha virt. eigenvalues -- 0.61490 0.62325 0.63486 0.64494 0.64511 Alpha virt. eigenvalues -- 0.65702 0.66878 0.69893 0.73449 0.74866 Alpha virt. eigenvalues -- 0.75257 0.80208 0.82796 0.83798 0.84598 Alpha virt. eigenvalues -- 0.86643 0.88969 0.98286 1.02246 1.04206 Alpha virt. eigenvalues -- 1.05068 1.06743 1.09799 1.13035 1.17359 Alpha virt. eigenvalues -- 1.21173 1.30534 1.37282 1.45573 1.60946 Alpha virt. eigenvalues -- 1.69603 1.86601 2.45682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.245043 0.464333 -0.073821 -0.020460 -0.188727 0.442365 2 C 0.464333 5.053573 0.522633 -0.055416 -0.022235 -0.045563 3 C -0.073821 0.522633 5.004298 0.520179 -0.070349 -0.033769 4 C -0.020460 -0.055416 0.520179 5.078953 0.445148 -0.046129 5 C -0.188727 -0.022235 -0.070349 0.445148 5.281467 0.417327 6 N 0.442365 -0.045563 -0.033769 -0.046129 0.417327 6.428460 7 H 0.004233 -0.024207 0.325802 -0.025389 0.004042 -0.000168 8 H 0.333316 -0.039211 0.005123 -0.000952 0.005581 -0.024994 9 H -0.019206 0.318534 -0.016750 0.004045 0.000737 0.003462 10 H 0.000648 0.004317 -0.018792 0.318608 -0.019465 0.003418 11 H 0.004857 -0.000920 0.004810 -0.038082 0.326798 -0.024713 12 Ag -0.004250 0.000084 -0.003906 0.001270 -0.010226 0.090916 13 Ag -0.000053 -0.000076 -0.000144 -0.000083 0.000564 -0.005398 14 Ag -0.000336 -0.000027 0.000460 -0.000071 -0.002304 0.001285 15 Ag -0.000364 0.000088 0.000021 0.000669 -0.008637 0.000074 7 8 9 10 11 12 1 C 0.004233 0.333316 -0.019206 0.000648 0.004857 -0.004250 2 C -0.024207 -0.039211 0.318534 0.004317 -0.000920 0.000084 3 C 0.325802 0.005123 -0.016750 -0.018792 0.004810 -0.003906 4 C -0.025389 -0.000952 0.004045 0.318608 -0.038082 0.001270 5 C 0.004042 0.005581 0.000737 -0.019465 0.326798 -0.010226 6 N -0.000168 -0.024994 0.003462 0.003418 -0.024713 0.090916 7 H 0.471826 -0.000066 -0.001681 -0.001612 -0.000059 0.000608 8 H -0.000066 0.464771 0.001117 0.000002 -0.000087 0.002376 9 H -0.001681 0.001117 0.461108 -0.000085 0.000002 0.001008 10 H -0.001612 0.000002 -0.000085 0.470558 0.001229 0.000671 11 H -0.000059 -0.000087 0.000002 0.001229 0.436972 0.003016 12 Ag 0.000608 0.002376 0.001008 0.000671 0.003016 18.528505 13 Ag 0.000010 -0.000527 0.000008 0.000045 0.000677 0.177594 14 Ag -0.000110 0.000499 0.000080 -0.000031 0.000724 0.071214 15 Ag -0.000005 -0.000064 -0.000015 0.001102 0.010704 0.027498 13 14 15 1 C -0.000053 -0.000336 -0.000364 2 C -0.000076 -0.000027 0.000088 3 C -0.000144 0.000460 0.000021 4 C -0.000083 -0.000071 0.000669 5 C 0.000564 -0.002304 -0.008637 6 N -0.005398 0.001285 0.000074 7 H 0.000010 -0.000110 -0.000005 8 H -0.000527 0.000499 -0.000064 9 H 0.000008 0.000080 -0.000015 10 H 0.000045 -0.000031 0.001102 11 H 0.000677 0.000724 0.010704 12 Ag 0.177594 0.071214 0.027498 13 Ag 18.739515 0.101529 0.005149 14 Ag 0.101529 18.603620 0.238138 15 Ag 0.005149 0.238138 18.988902 Mulliken atomic charges: 1 1 C -0.187578 2 C -0.175908 3 C -0.165795 4 C -0.182289 5 C -0.159722 6 N -0.206575 7 H 0.246776 8 H 0.253115 9 H 0.247638 10 H 0.239387 11 H 0.274072 12 Ag 0.113621 13 Ag -0.018810 14 Ag -0.014670 15 Ag -0.263262 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.065536 2 C 0.071730 3 C 0.080982 4 C 0.057098 5 C 0.114350 6 N -0.206575 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.113621 13 Ag -0.018810 14 Ag -0.014670 15 Ag -0.263262 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.128719 2 C -0.107394 3 C 0.094778 4 C -0.134760 5 C 0.087961 6 N -0.374038 7 H 0.054277 8 H 0.077106 9 H 0.061138 10 H 0.064230 11 H 0.080400 12 Ag 0.334086 13 Ag -0.162769 14 Ag 0.130974 15 Ag -0.334706 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.205825 2 C -0.046256 3 C 0.149054 4 C -0.070531 5 C 0.168361 6 N -0.374038 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.334086 13 Ag -0.162769 14 Ag 0.130974 15 Ag -0.334706 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 9090.4868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.5823 Y= 0.1173 Z= 5.9971 Tot= 8.9054 Quadrupole moment (field-independent basis, Debye-Ang): XX= -150.2277 YY= -120.3156 ZZ= -116.6788 XY= 0.3979 XZ= 27.5053 YZ= -0.3569 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1536 YY= 8.7584 ZZ= 12.3952 XY= 0.3979 XZ= 27.5053 YZ= -0.3569 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1092.4871 YYY= 12.3707 ZZZ= 875.2106 XYY= -304.0719 XXY= 6.9059 XXZ= 443.8398 XZZ= -362.6037 YZZ= 4.9856 YYZ= 298.2721 XYZ= -2.1956 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8539.1359 YYYY= -158.0901 ZZZZ= -8070.0512 XXXY= 71.8403 XXXZ= 3421.3296 YYYX= 57.4253 YYYZ= -42.3083 ZZZX= 2831.5274 ZZZY= -43.2150 XXYY= -1292.3303 XXZZ= -3098.8542 YYZZ= -1496.9586 XXYZ= -25.5550 YYXZ= 890.1396 ZZXY= 24.3007 N-N= 8.937045933467D+02 E-N=-3.615818075025D+03 KE= 4.626328132783D+02 Exact polarizability: 365.793 -3.915 140.277 53.297 -0.577 292.909 Approx polarizability: 660.779 -7.503 226.236 147.659 -1.957 474.699 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jun 6 20:35:21 2008, MaxMem= 6291456 cpu: 1.2 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-2.58966050D+00 4.61648752D-02 2.35945997D+00 Polarizability= 3.65792704D+02-3.91469770D+00 1.40276606D+02 5.32965141D+01-5.76574155D-01 2.92909150D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000466385 0.000011596 -0.000356655 2 6 -0.000002704 0.000005268 0.000416881 3 6 -0.000238713 0.000010325 -0.000033866 4 6 0.000013124 0.000005200 -0.000524748 5 6 -0.000010550 0.000000711 0.000261945 6 7 0.000344412 -0.000007834 -0.000283819 7 1 -0.000196938 -0.000000916 -0.000010999 8 1 -0.000013265 -0.000006354 0.000214327 9 1 0.000051754 -0.000010620 -0.000144862 10 1 0.000050366 -0.000004093 0.000060009 11 1 -0.000021172 -0.000000895 0.000064855 12 47 -0.000031731 -0.000001965 0.000616109 13 47 0.000734753 -0.000019301 0.000036682 14 47 -0.001112281 0.000025283 -0.000612959 15 47 0.000899330 -0.000006407 0.000297100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112281 RMS 0.000322245 Leave Link 716 at Fri Jun 6 20:35:21 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= 1. Leave Link 106 at Fri Jun 6 20:35:21 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 59 beta electrons nuclear repulsion energy 892.6998202108 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 Fri Jun 6 20:35:24 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= 2559 LenP2D= 11589. 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= 164204 NUsed= 168555 NTot= 168571 NSgBfM= 160 160 160 160. Leave Link 302 at Fri Jun 6 20:35:33 2008, MaxMem= 6291456 cpu: 8.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 891.6950470749 hartrees. Leave Link 303 at Fri Jun 6 20:35:33 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. Leave Link 401 at Fri Jun 6 20:35:34 2008, MaxMem= 6291456 cpu: 0.5 (Enter /usr/local/gaussian/g03/l502.exe) Closed 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. 168554 words used for storage of precomputed grid. IEnd= 270507 IEndB= 270507 NGot= 6291456 MDV= 6063350 LenX= 6063350 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= -831.440354846545 DIIS: error= 1.30D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.440354846545 IErMin= 1 ErrMin= 1.30D-03 ErrMax= 1.30D-03 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.070 Goal= None Shift= 0.000 GapD= 0.070 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.82D-04 MaxDP=1.93D-02 OVMax= 6.70D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.41D-04 CP: 1.00D+00 E= -831.440631085683 Delta-E= -0.000276239138 Rises=F Damp=T DIIS: error= 4.63D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.440631085683 IErMin= 2 ErrMin= 4.63D-04 ErrMax= 4.63D-04 EMaxC= 1.00D-01 BMatC= 3.39D-05 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.63D-03 Coeff-Com: 0.263D+00 0.737D+00 Coeff-En: 0.889D-01 0.911D+00 Coeff: 0.263D+00 0.737D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.63D-04 MaxDP=3.67D-03 DE=-2.76D-04 OVMax= 2.71D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.60D-04 CP: 1.00D+00 1.12D+00 E= -831.440985313180 Delta-E= -0.000354227498 Rises=F Damp=F DIIS: error= 3.34D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.440985313180 IErMin= 3 ErrMin= 3.34D-04 ErrMax= 3.34D-04 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 3.39D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03 Coeff-Com: 0.108D+00 0.332D+00 0.560D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.107D+00 0.331D+00 0.562D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=5.36D-05 MaxDP=1.38D-03 DE=-3.54D-04 OVMax= 4.59D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.42D-05 CP: 1.00D+00 9.98D-01 1.02D+00 E= -831.441010506313 Delta-E= -0.000025193133 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.441010506313 IErMin= 4 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 8.76D-07 BMatP= 1.54D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.375D-01 0.261D-01 0.159D+00 0.777D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.375D-01 0.261D-01 0.159D+00 0.777D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=4.05D-04 DE=-2.52D-05 OVMax= 9.74D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.57D-05 CP: 1.00D+00 1.00D+00 1.03D+00 9.14D-01 E= -831.441010799647 Delta-E= -0.000000293334 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.441010799647 IErMin= 5 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 8.50D-07 BMatP= 8.76D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: 0.141D-01-0.278D-01 0.334D-01 0.536D+00 0.444D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.438D+00 0.562D+00 Coeff: 0.141D-01-0.278D-01 0.334D-01 0.536D+00 0.444D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=8.40D-06 MaxDP=2.44D-04 DE=-2.93D-07 OVMax= 3.59D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.24D-06 CP: 1.00D+00 9.94D-01 1.06D+00 9.81D-01 7.36D-01 E= -831.441011795739 Delta-E= -0.000000996092 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.441011795739 IErMin= 6 ErrMin= 2.09D-05 ErrMax= 2.09D-05 EMaxC= 1.00D-01 BMatC= 2.44D-08 BMatP= 8.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.607D-02-0.180D-01 0.229D-02 0.204D+00 0.206D+00 0.600D+00 Coeff: 0.607D-02-0.180D-01 0.229D-02 0.204D+00 0.206D+00 0.600D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=6.65D-05 DE=-9.96D-07 OVMax= 1.36D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.82D-06 CP: 1.00D+00 9.91D-01 1.06D+00 1.00D+00 7.09D-01 CP: 8.06D-01 E= -831.441011829783 Delta-E= -0.000000034044 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.441011829783 IErMin= 7 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 2.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-02-0.100D-01-0.481D-02 0.670D-01 0.773D-01 0.420D+00 Coeff-Com: 0.447D+00 Coeff: 0.263D-02-0.100D-01-0.481D-02 0.670D-01 0.773D-01 0.420D+00 Coeff: 0.447D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=8.95D-07 MaxDP=2.50D-05 DE=-3.40D-08 OVMax= 3.38D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.14D-07 CP: 1.00D+00 9.91D-01 1.06D+00 1.00D+00 7.14D-01 CP: 8.55D-01 6.96D-01 E= -831.441011843379 Delta-E= -0.000000013596 Rises=F Damp=F DIIS: error= 8.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.441011843379 IErMin= 8 ErrMin= 8.45D-07 ErrMax= 8.45D-07 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 1.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-03-0.167D-02-0.170D-02-0.102D-02 0.296D-02 0.737D-01 Coeff-Com: 0.117D+00 0.811D+00 Coeff: 0.287D-03-0.167D-02-0.170D-02-0.102D-02 0.296D-02 0.737D-01 Coeff: 0.117D+00 0.811D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.99D-07 MaxDP=9.76D-06 DE=-1.36D-08 OVMax= 1.86D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.14D-07 CP: 1.00D+00 9.90D-01 1.06D+00 1.00D+00 7.16D-01 CP: 8.69D-01 7.12D-01 9.45D-01 E= -831.441011843910 Delta-E= -0.000000000532 Rises=F Damp=F DIIS: error= 6.32D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.441011843910 IErMin= 9 ErrMin= 6.32D-07 ErrMax= 6.32D-07 EMaxC= 1.00D-01 BMatC= 7.94D-11 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-04-0.373D-03-0.661D-03-0.404D-02-0.224D-02 0.156D-01 Coeff-Com: 0.357D-01 0.511D+00 0.445D+00 Coeff: 0.352D-04-0.373D-03-0.661D-03-0.404D-02-0.224D-02 0.156D-01 Coeff: 0.357D-01 0.511D+00 0.445D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=3.50D-06 DE=-5.32D-10 OVMax= 8.33D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.16D-08 CP: 1.00D+00 9.90D-01 1.06D+00 1.00D+00 7.18D-01 CP: 8.69D-01 7.17D-01 9.66D-01 6.74D-01 E= -831.441011844256 Delta-E= -0.000000000346 Rises=F Damp=F DIIS: error= 9.91D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.441011844256 IErMin=10 ErrMin= 9.91D-08 ErrMax= 9.91D-08 EMaxC= 1.00D-01 BMatC= 1.89D-12 BMatP= 7.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-04 0.523D-04-0.457D-04-0.170D-02-0.133D-02-0.259D-02 Coeff-Com: 0.421D-03 0.133D+00 0.164D+00 0.709D+00 Coeff: -0.162D-04 0.523D-04-0.457D-04-0.170D-02-0.133D-02-0.259D-02 Coeff: 0.421D-03 0.133D+00 0.164D+00 0.709D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=5.36D-07 DE=-3.46D-10 OVMax= 1.70D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 9.90D-01 1.06D+00 1.00D+00 7.18D-01 CP: 8.69D-01 7.18D-01 9.79D-01 6.48D-01 8.63D-01 E= -831.441011844091 Delta-E= 0.000000000165 Rises=F Damp=F DIIS: error= 3.33D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -831.441011844256 IErMin=11 ErrMin= 3.33D-08 ErrMax= 3.33D-08 EMaxC= 1.00D-01 BMatC= 2.09D-13 BMatP= 1.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-05 0.352D-04 0.198D-04-0.485D-03-0.474D-03-0.175D-02 Coeff-Com: -0.208D-02 0.218D-01 0.462D-01 0.288D+00 0.648D+00 Coeff: -0.400D-05 0.352D-04 0.198D-04-0.485D-03-0.474D-03-0.175D-02 Coeff: -0.208D-02 0.218D-01 0.462D-01 0.288D+00 0.648D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=5.99D-09 MaxDP=1.24D-07 DE= 1.65D-10 OVMax= 2.95D-07 SCF Done: E(RB+HF-LYP) = -831.441011844 A.U. after 11 cycles Convg = 0.5992D-08 -V/T = 2.7972 S**2 = 0.0000 KE= 4.626394155041D+02 PE=-3.613938144881D+03 EE= 1.428162670458D+03 Leave Link 502 at Fri Jun 6 20:40:45 2008, MaxMem= 6291456 cpu: 310.3 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 152 NOA= 59 NOB= 59 NVA= 93 NVB= 93 **** Warning!!: The smallest alpha delta epsilon is 0.75177303D-01 Leave Link 801 at Fri Jun 6 20:40:45 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= 2559 LenP2D= 11589. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Fri Jun 6 20:40:58 2008, MaxMem= 6291456 cpu: 13.0 (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 Fri Jun 6 20:40:59 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 16 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Jun 6 20:49:55 2008, MaxMem= 6291456 cpu: 534.0 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell 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. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.371004D+03 2 -0.406020D+01 0.138950D+03 3 0.562335D+02 -0.609488D+00 0.297342D+03 Isotropic polarizability for W= 0.000000 269.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Jun 6 20:57:29 2008, MaxMem= 6291456 cpu: 452.3 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39269 -10.27209 -10.26401 -10.25109 -10.24388 Alpha occ. eigenvalues -- -10.23869 -3.59125 -3.57737 -3.56629 -3.54310 Alpha occ. eigenvalues -- -2.23127 -2.22993 -2.22874 -2.21787 -2.21542 Alpha occ. eigenvalues -- -2.21332 -2.20633 -2.20492 -2.20254 -2.18391 Alpha occ. eigenvalues -- -2.18044 -2.17995 -0.99011 -0.84235 -0.80338 Alpha occ. eigenvalues -- -0.67084 -0.66571 -0.56710 -0.52036 -0.50568 Alpha occ. eigenvalues -- -0.47028 -0.45101 -0.43717 -0.40299 -0.36803 Alpha occ. eigenvalues -- -0.34237 -0.33810 -0.32763 -0.32268 -0.31912 Alpha occ. eigenvalues -- -0.31779 -0.31392 -0.30701 -0.30118 -0.29848 Alpha occ. eigenvalues -- -0.29579 -0.29379 -0.29303 -0.29203 -0.28842 Alpha occ. eigenvalues -- -0.28784 -0.27182 -0.26731 -0.26714 -0.26277 Alpha occ. eigenvalues -- -0.26261 -0.25453 -0.20938 -0.14723 Alpha virt. eigenvalues -- -0.07206 -0.05657 -0.05196 -0.05113 -0.01742 Alpha virt. eigenvalues -- 0.00184 0.01425 0.01877 0.02542 0.03884 Alpha virt. eigenvalues -- 0.04671 0.05123 0.05862 0.06192 0.06762 Alpha virt. eigenvalues -- 0.08183 0.08968 0.10608 0.10782 0.11098 Alpha virt. eigenvalues -- 0.12372 0.12724 0.13680 0.13733 0.14025 Alpha virt. eigenvalues -- 0.14748 0.15013 0.17906 0.18173 0.18941 Alpha virt. eigenvalues -- 0.20389 0.22441 0.23276 0.24362 0.24825 Alpha virt. eigenvalues -- 0.28303 0.28675 0.30596 0.31936 0.32655 Alpha virt. eigenvalues -- 0.34259 0.34613 0.36234 0.36769 0.38565 Alpha virt. eigenvalues -- 0.39053 0.40982 0.42264 0.42642 0.44194 Alpha virt. eigenvalues -- 0.47931 0.52778 0.54224 0.55744 0.55794 Alpha virt. eigenvalues -- 0.56532 0.57942 0.60871 0.62102 0.63170 Alpha virt. eigenvalues -- 0.63454 0.64185 0.65319 0.66517 0.66680 Alpha virt. eigenvalues -- 0.67472 0.68047 0.71614 0.75205 0.77002 Alpha virt. eigenvalues -- 0.77781 0.81824 0.84517 0.85542 0.86619 Alpha virt. eigenvalues -- 0.89000 0.91144 1.00145 1.03262 1.05693 Alpha virt. eigenvalues -- 1.06065 1.07925 1.11358 1.13821 1.18425 Alpha virt. eigenvalues -- 1.22681 1.32165 1.38490 1.46906 1.62599 Alpha virt. eigenvalues -- 1.70983 1.89224 2.47543 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.256742 0.461016 -0.075316 -0.020094 -0.191061 0.445295 2 C 0.461016 5.075852 0.521863 -0.055795 -0.022487 -0.046898 3 C -0.075316 0.521863 5.004771 0.521615 -0.069195 -0.033779 4 C -0.020094 -0.055795 0.521615 5.069581 0.441713 -0.045252 5 C -0.191061 -0.022487 -0.069195 0.441713 5.285701 0.418420 6 N 0.445295 -0.046898 -0.033779 -0.045252 0.418420 6.423653 7 H 0.004106 -0.026070 0.325451 -0.023381 0.004127 -0.000168 8 H 0.331189 -0.042368 0.005039 -0.001085 0.005948 -0.024487 9 H -0.019642 0.314257 -0.015570 0.004139 0.000707 0.003593 10 H 0.000713 0.004299 -0.019334 0.321114 -0.019146 0.003334 11 H 0.004861 -0.000889 0.004788 -0.037220 0.325520 -0.024249 12 Ag -0.004984 -0.000092 -0.003854 0.001146 -0.010285 0.086574 13 Ag -0.000276 -0.000063 -0.000148 -0.000057 0.000602 -0.005368 14 Ag -0.000445 -0.000066 0.000477 -0.000111 -0.002450 0.001052 15 Ag -0.000335 0.000065 -0.000024 0.000903 -0.011131 0.000461 7 8 9 10 11 12 1 C 0.004106 0.331189 -0.019642 0.000713 0.004861 -0.004984 2 C -0.026070 -0.042368 0.314257 0.004299 -0.000889 -0.000092 3 C 0.325451 0.005039 -0.015570 -0.019334 0.004788 -0.003854 4 C -0.023381 -0.001085 0.004139 0.321114 -0.037220 0.001146 5 C 0.004127 0.005948 0.000707 -0.019146 0.325520 -0.010285 6 N -0.000168 -0.024487 0.003593 0.003334 -0.024249 0.086574 7 H 0.472753 -0.000070 -0.001602 -0.001654 -0.000057 0.000597 8 H -0.000070 0.479498 0.001479 0.000002 -0.000085 0.003474 9 H -0.001602 0.001479 0.478575 -0.000085 0.000002 0.001132 10 H -0.001654 0.000002 -0.000085 0.456975 0.001105 0.000640 11 H -0.000057 -0.000085 0.000002 0.001105 0.426700 0.003248 12 Ag 0.000597 0.003474 0.001132 0.000640 0.003248 18.557013 13 Ag 0.000011 -0.000554 0.000008 0.000041 0.000599 0.186304 14 Ag -0.000118 0.000556 0.000084 -0.000025 0.001083 0.069006 15 Ag 0.000004 -0.000071 -0.000017 0.001007 0.011860 0.029931 13 14 15 1 C -0.000276 -0.000445 -0.000335 2 C -0.000063 -0.000066 0.000065 3 C -0.000148 0.000477 -0.000024 4 C -0.000057 -0.000111 0.000903 5 C 0.000602 -0.002450 -0.011131 6 N -0.005368 0.001052 0.000461 7 H 0.000011 -0.000118 0.000004 8 H -0.000554 0.000556 -0.000071 9 H 0.000008 0.000084 -0.000017 10 H 0.000041 -0.000025 0.001007 11 H 0.000599 0.001083 0.011860 12 Ag 0.186304 0.069006 0.029931 13 Ag 18.794441 0.088698 0.003489 14 Ag 0.088698 18.587343 0.235600 15 Ag 0.003489 0.235600 18.936744 Mulliken atomic charges: 1 1 C -0.191769 2 C -0.182623 3 C -0.166782 4 C -0.177215 5 C -0.156982 6 N -0.202180 7 H 0.246070 8 H 0.241535 9 H 0.232941 10 H 0.251015 11 H 0.282736 12 Ag 0.080150 13 Ag -0.067725 14 Ag 0.019316 15 Ag -0.208485 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.049766 2 C 0.050317 3 C 0.079288 4 C 0.073800 5 C 0.125754 6 N -0.202180 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.080150 13 Ag -0.067725 14 Ag 0.019316 15 Ag -0.208485 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.127111 2 C -0.109859 3 C 0.089213 4 C -0.129056 5 C 0.083139 6 N -0.369245 7 H 0.053246 8 H 0.068991 9 H 0.045489 10 H 0.073897 11 H 0.088992 12 Ag 0.327126 13 Ag -0.227607 14 Ag 0.076348 15 Ag -0.197787 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.196102 2 C -0.064369 3 C 0.142459 4 C -0.055159 5 C 0.172132 6 N -0.369245 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.327126 13 Ag -0.227607 14 Ag 0.076348 15 Ag -0.197787 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 9078.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0534 Y= 0.0791 Z= 6.5216 Tot= 7.2015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -128.0866 YY= -120.2675 ZZ= -122.2130 XY= 0.1242 XZ= 18.7594 YZ= -0.2837 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5643 YY= 3.2549 ZZ= 1.3094 XY= 0.1242 XZ= 18.7594 YZ= -0.2837 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -933.0704 YYY= 12.2062 ZZZ= 914.2323 XYY= -299.1870 XXY= 4.8994 XXZ= 384.0166 XZZ= -327.8670 YZZ= 4.7270 YYZ= 299.0503 XYZ= -1.4526 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7388.5717 YYYY= -157.6023 ZZZZ= -8350.8927 XXXY= 57.2872 XXXZ= 2981.0677 YYYX= 56.1810 YYYZ= -41.9431 ZZZX= 2692.5536 ZZZY= -42.4713 XXYY= -1259.6636 XXZZ= -2883.7844 YYZZ= -1504.8901 XXYZ= -20.0817 YYXZ= 877.1464 ZZXY= 21.6770 N-N= 8.916950470749D+02 E-N=-3.613938133777D+03 KE= 4.626394155041D+02 Exact polarizability: 371.004 -4.060 138.950 56.233 -0.609 297.342 Approx polarizability: 692.323 -8.102 224.700 158.985 -2.126 486.816 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jun 6 20:57:30 2008, MaxMem= 6291456 cpu: 1.2 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-1.20131850D+00 3.11254083D-02 2.56579951D+00 Polarizability= 3.71004447D+02-4.06019964D+00 1.38950341D+02 5.62334623D+01-6.09487874D-01 2.97341834D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000477200 -0.000011673 0.000350771 2 6 0.000001577 -0.000007118 -0.000406438 3 6 0.000223504 -0.000007188 0.000035399 4 6 -0.000006970 -0.000002681 0.000528655 5 6 0.000012360 -0.000000059 -0.000280376 6 7 -0.000376608 -0.000000564 0.000280022 7 1 0.000183932 0.000003307 0.000011383 8 1 -0.000004317 0.000004120 -0.000235139 9 1 -0.000090302 0.000007236 0.000145221 10 1 -0.000040200 0.000010745 -0.000044227 11 1 0.000023772 0.000005914 -0.000066669 12 47 0.000052227 -0.000002486 -0.000560045 13 47 -0.000781871 0.000011282 -0.000092911 14 47 0.000987190 -0.000021026 0.000564060 15 47 -0.000661494 0.000010191 -0.000229708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987190 RMS 0.000297894 Leave Link 716 at Fri Jun 6 20:57:31 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 Fri Jun 6 20:57:31 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 59 beta electrons nuclear repulsion energy 892.6998202108 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 Fri Jun 6 20:57:33 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= 2559 LenP2D= 11589. 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= 164204 NUsed= 168555 NTot= 168571 NSgBfM= 160 160 160 160. Leave Link 302 at Fri Jun 6 20:57:43 2008, MaxMem= 6291456 cpu: 9.7 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 892.6865540807 hartrees. Leave Link 303 at Fri Jun 6 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. Leave Link 401 at Fri Jun 6 20:57:43 2008, MaxMem= 6291456 cpu: 0.5 (Enter /usr/local/gaussian/g03/l502.exe) Closed 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. 168554 words used for storage of precomputed grid. IEnd= 270507 IEndB= 270507 NGot= 6291456 MDV= 6063350 LenX= 6063350 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= -831.443868330324 DIIS: error= 7.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.443868330324 IErMin= 1 ErrMin= 7.61D-04 ErrMax= 7.61D-04 EMaxC= 1.00D-01 BMatC= 6.03D-05 BMatP= 6.03D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.84D-04 MaxDP=5.15D-03 OVMax= 2.09D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.84D-04 CP: 1.00D+00 E= -831.443980344222 Delta-E= -0.000112013898 Rises=F Damp=F DIIS: error= 5.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.443980344222 IErMin= 2 ErrMin= 5.27D-04 ErrMax= 5.27D-04 EMaxC= 1.00D-01 BMatC= 4.77D-05 BMatP= 6.03D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03 Coeff-Com: 0.469D+00 0.531D+00 Coeff-En: 0.307D+00 0.693D+00 Coeff: 0.468D+00 0.532D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=3.98D-03 DE=-1.12D-04 OVMax= 7.35D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.52D-05 CP: 1.00D+00 5.80D-01 E= -831.444116796414 Delta-E= -0.000136452192 Rises=F Damp=F DIIS: error= 3.33D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.444116796414 IErMin= 3 ErrMin= 3.33D-05 ErrMax= 3.33D-05 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 4.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-01 0.215D-01 0.946D+00 Coeff: 0.323D-01 0.215D-01 0.946D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=2.84D-04 DE=-1.36D-04 OVMax= 5.96D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 5.77D-01 9.99D-01 E= -831.444117044890 Delta-E= -0.000000248476 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.444117044890 IErMin= 3 ErrMin= 3.33D-05 ErrMax= 4.33D-05 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 1.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.583D-03-0.128D-01 0.487D+00 0.525D+00 Coeff: 0.583D-03-0.128D-01 0.487D+00 0.525D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=4.62D-06 MaxDP=1.05D-04 DE=-2.48D-07 OVMax= 2.23D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.73D-06 CP: 1.00D+00 5.75D-01 1.02D+00 8.11D-01 E= -831.444117202067 Delta-E= -0.000000157177 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.444117202067 IErMin= 5 ErrMin= 2.11D-05 ErrMax= 2.11D-05 EMaxC= 1.00D-01 BMatC= 2.30D-08 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D-02-0.144D-01 0.115D+00 0.316D+00 0.590D+00 Coeff: -0.624D-02-0.144D-01 0.115D+00 0.316D+00 0.590D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=3.96D-05 DE=-1.57D-07 OVMax= 8.38D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.31D-07 CP: 1.00D+00 5.73D-01 1.03D+00 8.56D-01 6.89D-01 E= -831.444117235132 Delta-E= -0.000000033066 Rises=F Damp=F DIIS: error= 3.55D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.444117235132 IErMin= 6 ErrMin= 3.55D-06 ErrMax= 3.55D-06 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 2.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-02-0.648D-02 0.315D-01 0.128D+00 0.293D+00 0.558D+00 Coeff: -0.307D-02-0.648D-02 0.315D-01 0.128D+00 0.293D+00 0.558D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=3.81D-07 MaxDP=7.48D-06 DE=-3.31D-08 OVMax= 1.46D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.22D-07 CP: 1.00D+00 5.73D-01 1.03D+00 8.63D-01 7.09D-01 CP: 8.06D-01 E= -831.444117236136 Delta-E= -0.000000001003 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.444117236136 IErMin= 7 ErrMin= 1.12D-06 ErrMax= 1.12D-06 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-03-0.383D-03-0.438D-02 0.420D-02 0.325D-01 0.258D+00 Coeff-Com: 0.710D+00 Coeff: -0.256D-03-0.383D-03-0.438D-02 0.420D-02 0.325D-01 0.258D+00 Coeff: 0.710D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=2.26D-06 DE=-1.00D-09 OVMax= 8.03D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.44D-08 CP: 1.00D+00 5.73D-01 1.03D+00 8.65D-01 7.18D-01 CP: 8.68D-01 8.23D-01 E= -831.444117236289 Delta-E= -0.000000000153 Rises=F Damp=F DIIS: error= 2.54D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.444117236289 IErMin= 8 ErrMin= 2.54D-07 ErrMax= 2.54D-07 EMaxC= 1.00D-01 BMatC= 9.15D-12 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.513D-04-0.303D-04-0.330D-02-0.147D-02 0.876D-02 0.122D+00 Coeff-Com: 0.384D+00 0.490D+00 Coeff: -0.513D-04-0.303D-04-0.330D-02-0.147D-02 0.876D-02 0.122D+00 Coeff: 0.384D+00 0.490D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=9.32D-07 DE=-1.53D-10 OVMax= 1.87D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.50D-08 CP: 1.00D+00 5.73D-01 1.03D+00 8.66D-01 7.17D-01 CP: 8.71D-01 8.44D-01 8.00D-01 E= -831.444117236299 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.444117236299 IErMin= 9 ErrMin= 1.28D-07 ErrMax= 1.28D-07 EMaxC= 1.00D-01 BMatC= 9.02D-13 BMatP= 9.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-04 0.311D-04-0.899D-03-0.135D-02-0.100D-02 0.164D-01 Coeff-Com: 0.706D-01 0.251D+00 0.665D+00 Coeff: 0.115D-04 0.311D-04-0.899D-03-0.135D-02-0.100D-02 0.164D-01 Coeff: 0.706D-01 0.251D+00 0.665D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=4.25D-07 DE=-9.55D-12 OVMax= 5.01D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 8.94D-09 CP: 1.00D+00 5.73D-01 1.03D+00 8.66D-01 7.18D-01 CP: 8.75D-01 8.52D-01 8.11D-01 7.79D-01 E= -831.444117236629 Delta-E= -0.000000000330 Rises=F Damp=F DIIS: error= 8.35D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.444117236629 IErMin=10 ErrMin= 8.35D-08 ErrMax= 8.35D-08 EMaxC= 1.00D-01 BMatC= 3.57D-13 BMatP= 9.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-04 0.227D-04-0.288D-03-0.771D-03-0.155D-02-0.122D-02 Coeff-Com: 0.927D-02 0.123D+00 0.466D+00 0.406D+00 Coeff: 0.126D-04 0.227D-04-0.288D-03-0.771D-03-0.155D-02-0.122D-02 Coeff: 0.927D-02 0.123D+00 0.466D+00 0.406D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=5.03D-09 MaxDP=1.77D-07 DE=-3.30D-10 OVMax= 2.14D-07 SCF Done: E(RB+HF-LYP) = -831.444117237 A.U. after 10 cycles Convg = 0.5034D-08 -V/T = 2.7972 S**2 = 0.0000 KE= 4.626358017771D+02 PE=-3.614872723847D+03 EE= 1.428106250753D+03 Leave Link 502 at Fri Jun 6 21:02:22 2008, MaxMem= 6291456 cpu: 277.4 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 152 NOA= 59 NOB= 59 NVA= 93 NVB= 93 **** Warning!!: The smallest alpha delta epsilon is 0.81802965D-01 Leave Link 801 at Fri Jun 6 21:02:22 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= 2559 LenP2D= 11589. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Fri Jun 6 21:02:35 2008, MaxMem= 6291456 cpu: 13.0 (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 Fri Jun 6 21:02:36 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 16 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Jun 6 21:11:31 2008, MaxMem= 6291456 cpu: 533.4 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell 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. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.367137D+03 2 -0.331949D+01 0.139495D+03 3 0.545955D+02 -0.863704D+00 0.294785D+03 Isotropic polarizability for W= 0.000000 267.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Jun 6 21:18:58 2008, MaxMem= 6291456 cpu: 444.7 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39880 -10.27680 -10.27078 -10.25660 -10.24816 Alpha occ. eigenvalues -- -10.24538 -3.60001 -3.58719 -3.57846 -3.55504 Alpha occ. eigenvalues -- -2.24004 -2.23882 -2.23746 -2.22767 -2.22532 Alpha occ. eigenvalues -- -2.22315 -2.21839 -2.21717 -2.21483 -2.19585 Alpha occ. eigenvalues -- -2.19224 -2.19176 -0.99596 -0.84789 -0.80899 Alpha occ. eigenvalues -- -0.67650 -0.67125 -0.57263 -0.52593 -0.51115 Alpha occ. eigenvalues -- -0.47584 -0.45689 -0.44293 -0.40867 -0.37562 Alpha occ. eigenvalues -- -0.35220 -0.34554 -0.33836 -0.33150 -0.32881 Alpha occ. eigenvalues -- -0.32601 -0.32300 -0.31752 -0.30888 -0.30683 Alpha occ. eigenvalues -- -0.30655 -0.30476 -0.30403 -0.30142 -0.29964 Alpha occ. eigenvalues -- -0.29926 -0.28168 -0.27909 -0.27881 -0.27451 Alpha occ. eigenvalues -- -0.27443 -0.26561 -0.21941 -0.15959 Alpha virt. eigenvalues -- -0.07779 -0.06538 -0.06143 -0.05749 -0.02639 Alpha virt. eigenvalues -- -0.00753 0.00226 0.01183 0.01284 0.03149 Alpha virt. eigenvalues -- 0.03742 0.04266 0.04767 0.05141 0.05688 Alpha virt. eigenvalues -- 0.06871 0.08359 0.09363 0.09863 0.10304 Alpha virt. eigenvalues -- 0.11444 0.11785 0.12338 0.12710 0.13473 Alpha virt. eigenvalues -- 0.14006 0.14204 0.16827 0.17105 0.18023 Alpha virt. eigenvalues -- 0.19685 0.21882 0.22687 0.23460 0.24139 Alpha virt. eigenvalues -- 0.27624 0.28166 0.29759 0.31056 0.32120 Alpha virt. eigenvalues -- 0.33575 0.34050 0.35429 0.36185 0.37957 Alpha virt. eigenvalues -- 0.38503 0.40370 0.41692 0.41887 0.43622 Alpha virt. eigenvalues -- 0.47320 0.51746 0.53467 0.54733 0.55080 Alpha virt. eigenvalues -- 0.55575 0.57242 0.60077 0.61385 0.61950 Alpha virt. eigenvalues -- 0.62480 0.63255 0.64424 0.65570 0.65597 Alpha virt. eigenvalues -- 0.66564 0.67470 0.70769 0.74355 0.75954 Alpha virt. eigenvalues -- 0.76532 0.81032 0.83679 0.84688 0.85616 Alpha virt. eigenvalues -- 0.87846 0.90080 0.99234 1.02765 1.05049 Alpha virt. eigenvalues -- 1.05479 1.07341 1.10589 1.13439 1.17890 Alpha virt. eigenvalues -- 1.21937 1.31366 1.37893 1.46246 1.61788 Alpha virt. eigenvalues -- 1.70301 1.87940 2.46628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250891 0.462698 -0.074612 -0.020282 -0.189888 0.443856 2 C 0.462698 5.064831 0.522276 -0.055645 -0.022368 -0.046255 3 C -0.074612 0.522276 5.004632 0.520928 -0.069782 -0.033779 4 C -0.020282 -0.055645 0.520928 5.074153 0.443415 -0.045683 5 C -0.189888 -0.022368 -0.069782 0.443415 5.283526 0.417897 6 N 0.443856 -0.046255 -0.033779 -0.045683 0.417897 6.426074 7 H 0.004166 -0.025155 0.325621 -0.024362 0.004084 -0.000168 8 H 0.332286 -0.040800 0.005081 -0.001019 0.005767 -0.024749 9 H -0.019427 0.316433 -0.016173 0.004091 0.000721 0.003529 10 H 0.000682 0.004306 -0.019094 0.319944 -0.019288 0.003375 11 H 0.004858 -0.000903 0.004799 -0.037636 0.326203 -0.024476 12 Ag -0.004552 -0.000001 -0.003876 0.001198 -0.010168 0.088669 13 Ag -0.000163 -0.000071 -0.000146 -0.000073 0.000597 -0.005396 14 Ag -0.000395 -0.000046 0.000468 -0.000093 -0.002417 0.001162 15 Ag -0.000356 0.000077 -0.000003 0.000793 -0.009989 0.000294 7 8 9 10 11 12 1 C 0.004166 0.332286 -0.019427 0.000682 0.004858 -0.004552 2 C -0.025155 -0.040800 0.316433 0.004306 -0.000903 -0.000001 3 C 0.325621 0.005081 -0.016173 -0.019094 0.004799 -0.003876 4 C -0.024362 -0.001019 0.004091 0.319944 -0.037636 0.001198 5 C 0.004084 0.005767 0.000721 -0.019288 0.326203 -0.010168 6 N -0.000168 -0.024749 0.003529 0.003375 -0.024476 0.088669 7 H 0.472294 -0.000068 -0.001640 -0.001633 -0.000058 0.000600 8 H -0.000068 0.472281 0.001299 0.000002 -0.000086 0.002909 9 H -0.001640 0.001299 0.469959 -0.000085 0.000002 0.001067 10 H -0.001633 0.000002 -0.000085 0.463533 0.001163 0.000650 11 H -0.000058 -0.000086 0.000002 0.001163 0.431543 0.003089 12 Ag 0.000600 0.002909 0.001067 0.000650 0.003089 18.542999 13 Ag 0.000011 -0.000542 0.000008 0.000043 0.000631 0.181926 14 Ag -0.000114 0.000529 0.000082 -0.000025 0.000931 0.069760 15 Ag 0.000000 -0.000067 -0.000016 0.001053 0.011306 0.028092 13 14 15 1 C -0.000163 -0.000395 -0.000356 2 C -0.000071 -0.000046 0.000077 3 C -0.000146 0.000468 -0.000003 4 C -0.000073 -0.000093 0.000793 5 C 0.000597 -0.002417 -0.009989 6 N -0.005396 0.001162 0.000294 7 H 0.000011 -0.000114 0.000000 8 H -0.000542 0.000529 -0.000067 9 H 0.000008 0.000082 -0.000016 10 H 0.000043 -0.000025 0.001053 11 H 0.000631 0.000931 0.011306 12 Ag 0.181926 0.069760 0.028092 13 Ag 18.767154 0.095335 0.004014 14 Ag 0.095335 18.595428 0.238601 15 Ag 0.004014 0.238601 18.961189 Mulliken atomic charges: 1 1 C -0.189762 2 C -0.179378 3 C -0.166340 4 C -0.179730 5 C -0.158313 6 N -0.204352 7 H 0.246421 8 H 0.247178 9 H 0.240150 10 H 0.245375 11 H 0.278633 12 Ag 0.097639 13 Ag -0.043328 14 Ag 0.000793 15 Ag -0.234988 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.057417 2 C 0.060773 3 C 0.080082 4 C 0.065645 5 C 0.120320 6 N -0.204352 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.097639 13 Ag -0.043328 14 Ag 0.000793 15 Ag -0.234988 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.127902 2 C -0.108821 3 C 0.092072 4 C -0.131958 5 C 0.085633 6 N -0.371654 7 H 0.053743 8 H 0.072805 9 H 0.053141 10 H 0.069200 11 H 0.085025 12 Ag 0.330901 13 Ag -0.196313 14 Ag 0.104689 15 Ag -0.266366 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.200707 2 C -0.055680 3 C 0.145816 4 C -0.062757 5 C 0.170658 6 N -0.371654 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.330901 13 Ag -0.196313 14 Ag 0.104689 15 Ag -0.266366 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 9084.1014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8066 Y= -0.5713 Z= 6.2593 Tot= 7.9126 Quadrupole moment (field-independent basis, Debye-Ang): XX= -138.9441 YY= -120.2431 ZZ= -119.4463 XY= -1.8174 XZ= 23.1501 YZ= 1.8046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.7329 YY= 5.9681 ZZ= 6.7649 XY= -1.8174 XZ= 23.1501 YZ= 1.8046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1010.6744 YYY= 9.8655 ZZZ= 894.6349 XYY= -301.3577 XXY= -4.6300 XXZ= 413.4833 XZZ= -345.3966 YZZ= -5.5053 YYZ= 298.5045 XYZ= 4.7481 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7943.4562 YYYY= -157.4970 ZZZZ= -8209.4186 XXXY= 4.4391 XXXZ= 3196.3881 YYYX= 48.5064 YYYZ= -33.7132 ZZZX= 2763.3049 ZZZY= 8.0331 XXYY= -1274.1175 XXZZ= -2989.8497 YYZZ= -1500.3154 XXYZ= 9.6439 YYXZ= 882.9021 ZZXY= -4.1913 N-N= 8.926865540807D+02 E-N=-3.614872713815D+03 KE= 4.626358017771D+02 Exact polarizability: 367.137 -3.319 139.495 54.596 -0.864 294.785 Approx polarizability: 674.210 -7.151 225.388 152.803 -2.142 480.225 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jun 6 21:18:59 2008, MaxMem= 6291456 cpu: 1.2 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-1.89107725D+00-2.24753192D-01 2.46261190D+00 Polarizability= 3.67137150D+02-3.31949115D+00 1.39494645D+02 5.45955154D+01-8.63704171D-01 2.94784951D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016259 0.000064644 0.000014314 2 6 0.000002608 0.000243827 -0.000011354 3 6 0.000005572 0.000168184 -0.000003947 4 6 0.000003029 0.000219116 0.000016747 5 6 0.000004657 -0.000016437 -0.000021268 6 7 -0.000018504 0.000231580 0.000003828 7 1 -0.000008490 -0.000284947 0.000000909 8 1 -0.000005031 -0.000256772 -0.000010881 9 1 -0.000014202 -0.000317842 -0.000002012 10 1 -0.000010955 -0.000295876 0.000002107 11 1 -0.000003347 -0.000171193 0.000003111 12 47 -0.000004069 -0.000061524 0.000005716 13 47 -0.000007378 -0.000037899 -0.000015143 14 47 0.000028861 0.000274209 0.000005265 15 47 0.000010990 0.000240931 0.000012610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317842 RMS 0.000124820 Leave Link 716 at Fri Jun 6 21:18:59 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 Fri Jun 6 21:18:59 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 59 beta electrons nuclear repulsion energy 892.6998202108 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 Fri Jun 6 21:19:01 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= 2559 LenP2D= 11589. 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= 164204 NUsed= 168555 NTot= 168571 NSgBfM= 160 160 160 160. Leave Link 302 at Fri Jun 6 21:19:10 2008, MaxMem= 6291456 cpu: 8.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 892.7130863409 hartrees. Leave Link 303 at Fri Jun 6 21:19:11 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. Leave Link 401 at Fri Jun 6 21:19:11 2008, MaxMem= 6291456 cpu: 0.5 (Enter /usr/local/gaussian/g03/l502.exe) Closed 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. 168554 words used for storage of precomputed grid. IEnd= 270507 IEndB= 270507 NGot= 6291456 MDV= 6063350 LenX= 6063350 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= -831.444014649689 DIIS: error= 7.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.444014649689 IErMin= 1 ErrMin= 7.61D-04 ErrMax= 7.61D-04 EMaxC= 1.00D-01 BMatC= 6.03D-05 BMatP= 6.03D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=2.84D-04 MaxDP=5.16D-03 OVMax= 2.09D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.84D-04 CP: 1.00D+00 E= -831.444126701371 Delta-E= -0.000112051682 Rises=F Damp=F DIIS: error= 5.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.444126701371 IErMin= 2 ErrMin= 5.27D-04 ErrMax= 5.27D-04 EMaxC= 1.00D-01 BMatC= 4.77D-05 BMatP= 6.03D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03 Coeff-Com: 0.469D+00 0.531D+00 Coeff-En: 0.307D+00 0.693D+00 Coeff: 0.468D+00 0.532D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=3.99D-03 DE=-1.12D-04 OVMax= 7.35D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.54D-05 CP: 1.00D+00 5.81D-01 E= -831.444263152341 Delta-E= -0.000136450970 Rises=F Damp=F DIIS: error= 3.33D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.444263152341 IErMin= 3 ErrMin= 3.33D-05 ErrMax= 3.33D-05 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 4.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-01 0.213D-01 0.946D+00 Coeff: 0.322D-01 0.213D-01 0.946D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=2.90D-04 DE=-1.36D-04 OVMax= 6.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.05D-05 CP: 1.00D+00 5.78D-01 9.98D-01 E= -831.444263386502 Delta-E= -0.000000234160 Rises=F Damp=F DIIS: error= 4.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.444263386502 IErMin= 3 ErrMin= 3.33D-05 ErrMax= 4.14D-05 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 1.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-02-0.121D-01 0.503D+00 0.508D+00 Coeff: 0.124D-02-0.121D-01 0.503D+00 0.508D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=4.81D-06 MaxDP=1.09D-04 DE=-2.34D-07 OVMax= 2.62D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.00D-06 CP: 1.00D+00 5.76D-01 1.02D+00 8.17D-01 E= -831.444263557273 Delta-E= -0.000000170772 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.444263557273 IErMin= 5 ErrMin= 1.82D-05 ErrMax= 1.82D-05 EMaxC= 1.00D-01 BMatC= 2.67D-08 BMatP= 1.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-02-0.147D-01 0.125D+00 0.317D+00 0.579D+00 Coeff: -0.625D-02-0.147D-01 0.125D+00 0.317D+00 0.579D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=4.24D-05 DE=-1.71D-07 OVMax= 7.20D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.80D-07 CP: 1.00D+00 5.74D-01 1.03D+00 8.56D-01 7.15D-01 E= -831.444263592713 Delta-E= -0.000000035440 Rises=F Damp=F DIIS: error= 6.53D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.444263592713 IErMin= 6 ErrMin= 6.53D-06 ErrMax= 6.53D-06 EMaxC= 1.00D-01 BMatC= 2.25D-09 BMatP= 2.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-02-0.783D-02 0.422D-01 0.152D+00 0.335D+00 0.482D+00 Coeff: -0.365D-02-0.783D-02 0.422D-01 0.152D+00 0.335D+00 0.482D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=4.34D-07 MaxDP=1.65D-05 DE=-3.54D-08 OVMax= 1.73D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.61D-07 CP: 1.00D+00 5.74D-01 1.03D+00 8.63D-01 7.20D-01 CP: 7.62D-01 E= -831.444263594778 Delta-E= -0.000000002065 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.444263594778 IErMin= 7 ErrMin= 2.24D-06 ErrMax= 2.24D-06 EMaxC= 1.00D-01 BMatC= 2.58D-10 BMatP= 2.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.780D-03-0.149D-02 0.122D-02 0.251D-01 0.771D-01 0.272D+00 Coeff-Com: 0.627D+00 Coeff: -0.780D-03-0.149D-02 0.122D-02 0.251D-01 0.771D-01 0.272D+00 Coeff: 0.627D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=5.65D-06 DE=-2.07D-09 OVMax= 9.54D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 1.00D+00 5.74D-01 1.03D+00 8.66D-01 7.37D-01 CP: 8.22D-01 7.75D-01 E= -831.444263594779 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.55D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.444263594779 IErMin= 8 ErrMin= 6.55D-07 ErrMax= 6.55D-07 EMaxC= 1.00D-01 BMatC= 5.94D-11 BMatP= 2.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.889D-04-0.838D-04-0.394D-02-0.800D-03 0.124D-01 0.121D+00 Coeff-Com: 0.408D+00 0.463D+00 Coeff: -0.889D-04-0.838D-04-0.394D-02-0.800D-03 0.124D-01 0.121D+00 Coeff: 0.408D+00 0.463D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=6.74D-08 MaxDP=1.45D-06 DE=-6.82D-13 OVMax= 2.85D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.17D-08 CP: 1.00D+00 5.74D-01 1.03D+00 8.67D-01 7.37D-01 CP: 8.32D-01 8.22D-01 6.59D-01 E= -831.444263595300 Delta-E= -0.000000000521 Rises=F Damp=F DIIS: error= 8.24D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.444263595300 IErMin= 9 ErrMin= 8.24D-08 ErrMax= 8.24D-08 EMaxC= 1.00D-01 BMatC= 8.75D-13 BMatP= 5.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-05 0.272D-04-0.149D-02-0.156D-02 0.500D-03 0.292D-01 Coeff-Com: 0.114D+00 0.170D+00 0.689D+00 Coeff: 0.214D-05 0.272D-04-0.149D-02-0.156D-02 0.500D-03 0.292D-01 Coeff: 0.114D+00 0.170D+00 0.689D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=4.39D-07 DE=-5.21D-10 OVMax= 9.96D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 1.23D-08 CP: 1.00D+00 5.74D-01 1.03D+00 8.67D-01 7.37D-01 CP: 8.34D-01 8.30D-01 6.66D-01 8.38D-01 E= -831.444263595492 Delta-E= -0.000000000192 Rises=F Damp=F DIIS: error= 7.71D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -831.444263595492 IErMin=10 ErrMin= 7.71D-08 ErrMax= 7.71D-08 EMaxC= 1.00D-01 BMatC= 3.80D-13 BMatP= 8.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-04 0.235D-04-0.308D-03-0.794D-03-0.153D-02-0.962D-03 Coeff-Com: 0.633D-02 0.335D-01 0.429D+00 0.535D+00 Coeff: 0.129D-04 0.235D-04-0.308D-03-0.794D-03-0.153D-02-0.962D-03 Coeff: 0.633D-02 0.335D-01 0.429D+00 0.535D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=7.19D-09 MaxDP=2.65D-07 DE=-1.92D-10 OVMax= 4.44D-07 SCF Done: E(RB+HF-LYP) = -831.444263595 A.U. after 10 cycles Convg = 0.7188D-08 -V/T = 2.7972 S**2 = 0.0000 KE= 4.626356423532D+02 PE=-3.614897211461D+03 EE= 1.428104219172D+03 Leave Link 502 at Fri Jun 6 21:23:50 2008, MaxMem= 6291456 cpu: 278.2 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 152 NOA= 59 NOB= 59 NVA= 93 NVB= 93 **** Warning!!: The smallest alpha delta epsilon is 0.82090855D-01 Leave Link 801 at Fri Jun 6 21:23:51 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= 2559 LenP2D= 11589. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Fri Jun 6 21:24:04 2008, MaxMem= 6291456 cpu: 12.9 (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 Fri Jun 6 21:24:04 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 16 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Jun 6 21:32:59 2008, MaxMem= 6291456 cpu: 532.5 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell 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. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.366991D+03 2 -0.464400D+01 0.139562D+03 3 0.545621D+02 -0.329978D+00 0.294711D+03 Isotropic polarizability for W= 0.000000 267.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Jun 6 21:40:28 2008, MaxMem= 6291456 cpu: 447.4 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39892 -10.27685 -10.27093 -10.25668 -10.24819 Alpha occ. eigenvalues -- -10.24552 -3.60026 -3.58748 -3.57884 -3.55541 Alpha occ. eigenvalues -- -2.24029 -2.23907 -2.23771 -2.22796 -2.22562 Alpha occ. eigenvalues -- -2.22344 -2.21877 -2.21755 -2.21521 -2.19623 Alpha occ. eigenvalues -- -2.19261 -2.19213 -0.99606 -0.84798 -0.80909 Alpha occ. eigenvalues -- -0.67660 -0.67134 -0.57272 -0.52602 -0.51123 Alpha occ. eigenvalues -- -0.47594 -0.45700 -0.44304 -0.40876 -0.37581 Alpha occ. eigenvalues -- -0.35249 -0.34573 -0.33869 -0.33175 -0.32910 Alpha occ. eigenvalues -- -0.32623 -0.32326 -0.31784 -0.30920 -0.30693 Alpha occ. eigenvalues -- -0.30687 -0.30509 -0.30436 -0.30169 -0.29999 Alpha occ. eigenvalues -- -0.29959 -0.28197 -0.27946 -0.27917 -0.27488 Alpha occ. eigenvalues -- -0.27479 -0.26594 -0.21971 -0.15998 Alpha virt. eigenvalues -- -0.07789 -0.06565 -0.06174 -0.05758 -0.02667 Alpha virt. eigenvalues -- -0.00784 0.00192 0.01142 0.01266 0.03125 Alpha virt. eigenvalues -- 0.03710 0.04244 0.04737 0.05112 0.05647 Alpha virt. eigenvalues -- 0.06844 0.08346 0.09321 0.09832 0.10279 Alpha virt. eigenvalues -- 0.11406 0.11771 0.12300 0.12676 0.13467 Alpha virt. eigenvalues -- 0.13994 0.14176 0.16789 0.17082 0.17998 Alpha virt. eigenvalues -- 0.19671 0.21874 0.22677 0.23435 0.24124 Alpha virt. eigenvalues -- 0.27610 0.28158 0.29736 0.31027 0.32115 Alpha virt. eigenvalues -- 0.33557 0.34041 0.35407 0.36177 0.37946 Alpha virt. eigenvalues -- 0.38492 0.40359 0.41682 0.41868 0.43612 Alpha virt. eigenvalues -- 0.47309 0.51716 0.53447 0.54703 0.55065 Alpha virt. eigenvalues -- 0.55548 0.57227 0.60056 0.61369 0.61912 Alpha virt. eigenvalues -- 0.62452 0.63230 0.64399 0.65539 0.65568 Alpha virt. eigenvalues -- 0.66541 0.67459 0.70747 0.74331 0.75922 Alpha virt. eigenvalues -- 0.76494 0.81012 0.83655 0.84664 0.85587 Alpha virt. eigenvalues -- 0.87810 0.90048 0.99209 1.02759 1.05030 Alpha virt. eigenvalues -- 1.05475 1.07331 1.10570 1.13438 1.17882 Alpha virt. eigenvalues -- 1.21919 1.31345 1.37882 1.46233 1.61765 Alpha virt. eigenvalues -- 1.70286 1.87900 2.46602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250642 0.462770 -0.074576 -0.020291 -0.189840 0.443788 2 C 0.462770 5.064325 0.522292 -0.055635 -0.022363 -0.046224 3 C -0.074576 0.522292 5.004606 0.520895 -0.069808 -0.033778 4 C -0.020291 -0.055635 0.520895 5.074372 0.443487 -0.045704 5 C -0.189840 -0.022363 -0.069808 0.443487 5.283498 0.417871 6 N 0.443788 -0.046224 -0.033778 -0.045704 0.417871 6.426171 7 H 0.004169 -0.025111 0.325631 -0.024408 0.004082 -0.000168 8 H 0.332334 -0.040728 0.005083 -0.001016 0.005758 -0.024760 9 H -0.019418 0.316532 -0.016199 0.004089 0.000722 0.003526 10 H 0.000680 0.004306 -0.019078 0.319886 -0.019297 0.003377 11 H 0.004858 -0.000904 0.004799 -0.037657 0.326219 -0.024483 12 Ag -0.004539 0.000003 -0.003876 0.001199 -0.010169 0.088770 13 Ag -0.000158 -0.000071 -0.000146 -0.000073 0.000597 -0.005396 14 Ag -0.000392 -0.000045 0.000468 -0.000092 -0.002415 0.001170 15 Ag -0.000356 0.000077 -0.000002 0.000788 -0.009949 0.000287 7 8 9 10 11 12 1 C 0.004169 0.332334 -0.019418 0.000680 0.004858 -0.004539 2 C -0.025111 -0.040728 0.316532 0.004306 -0.000904 0.000003 3 C 0.325631 0.005083 -0.016199 -0.019078 0.004799 -0.003876 4 C -0.024408 -0.001016 0.004089 0.319886 -0.037657 0.001199 5 C 0.004082 0.005758 0.000722 -0.019297 0.326219 -0.010169 6 N -0.000168 -0.024760 0.003526 0.003377 -0.024483 0.088770 7 H 0.472252 -0.000068 -0.001642 -0.001632 -0.000058 0.000600 8 H -0.000068 0.471950 0.001291 0.000002 -0.000086 0.002885 9 H -0.001642 0.001291 0.469551 -0.000085 0.000002 0.001064 10 H -0.001632 0.000002 -0.000085 0.463841 0.001166 0.000651 11 H -0.000058 -0.000086 0.000002 0.001166 0.431779 0.003085 12 Ag 0.000600 0.002885 0.001064 0.000651 0.003085 18.542464 13 Ag 0.000011 -0.000542 0.000008 0.000043 0.000633 0.181734 14 Ag -0.000114 0.000527 0.000082 -0.000025 0.000929 0.069788 15 Ag 0.000000 -0.000067 -0.000016 0.001054 0.011285 0.028036 13 14 15 1 C -0.000158 -0.000392 -0.000356 2 C -0.000071 -0.000045 0.000077 3 C -0.000146 0.000468 -0.000002 4 C -0.000073 -0.000092 0.000788 5 C 0.000597 -0.002415 -0.009949 6 N -0.005396 0.001170 0.000287 7 H 0.000011 -0.000114 0.000000 8 H -0.000542 0.000527 -0.000067 9 H 0.000008 0.000082 -0.000016 10 H 0.000043 -0.000025 0.001054 11 H 0.000633 0.000929 0.011285 12 Ag 0.181734 0.069788 0.028036 13 Ag 18.766327 0.095567 0.004052 14 Ag 0.095567 18.595856 0.238690 15 Ag 0.004052 0.238690 18.961893 Mulliken atomic charges: 1 1 C -0.189671 2 C -0.179224 3 C -0.166312 4 C -0.179839 5 C -0.158393 6 N -0.204448 7 H 0.246455 8 H 0.247438 9 H 0.240493 10 H 0.245111 11 H 0.278433 12 Ag 0.098306 13 Ag -0.042584 14 Ag 0.000005 15 Ag -0.235771 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.057767 2 C 0.061270 3 C 0.080143 4 C 0.065272 5 C 0.120040 6 N -0.204448 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.098306 13 Ag -0.042584 14 Ag 0.000005 15 Ag -0.235771 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.127946 2 C -0.108757 3 C 0.092185 4 C -0.132083 5 C 0.085661 6 N -0.371752 7 H 0.053784 8 H 0.072994 9 H 0.053506 10 H 0.068982 11 H 0.084828 12 Ag 0.331174 13 Ag -0.195357 14 Ag 0.105358 15 Ag -0.268471 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.200940 2 C -0.055251 3 C 0.145969 4 C -0.063101 5 C 0.170490 6 N -0.371752 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.331174 13 Ag -0.195357 14 Ag 0.105358 15 Ag -0.268471 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 9084.3064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8448 Y= 0.7682 Z= 6.2536 Tot= 7.9480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -139.1730 YY= -120.3667 ZZ= -119.3696 XY= 2.3417 XZ= 23.2290 YZ= -2.4463 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8699 YY= 5.9364 ZZ= 6.9335 XY= 2.3417 XZ= 23.2290 YZ= -2.4463 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1012.2398 YYY= 14.7192 ZZZ= 894.1021 XYY= -302.0240 XXY= 16.4302 XXZ= 414.0485 XZZ= -345.6713 YZZ= 15.2186 YYZ= 298.9079 XYZ= -8.4045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7954.2164 YYYY= -158.5122 ZZZZ= -8205.4634 XXXY= 124.5142 XXXZ= 3200.4321 YYYX= 65.1347 YYYZ= -50.5603 ZZZX= 2764.1671 ZZZY= -93.7014 XXYY= -1277.9078 XXZZ= -2991.7480 YYZZ= -1501.8718 XXYZ= -55.2815 YYXZ= 884.9172 ZZXY= 50.1991 N-N= 8.927130863409D+02 E-N=-3.614897211202D+03 KE= 4.626356423532D+02 Exact polarizability: 366.991 -4.644 139.562 54.562 -0.330 294.711 Approx polarizability: 673.623 -8.404 225.450 152.636 -1.939 480.030 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jun 6 21:40:29 2008, MaxMem= 6291456 cpu: 1.2 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-1.90610969D+00 3.02244864D-01 2.46036735D+00 Polarizability= 3.66990977D+02-4.64400182D+00 1.39561965D+02 5.45621116D+01-3.29978252D-01 2.94711322D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008403 -0.000064080 -0.000001524 2 6 -0.000008449 -0.000244140 0.000007625 3 6 -0.000012396 -0.000165092 -0.000003679 4 6 -0.000006574 -0.000217274 -0.000007503 5 6 0.000004709 0.000016307 -0.000006860 6 7 -0.000012004 -0.000240483 -0.000010887 7 1 -0.000004365 0.000287323 -0.000000495 8 1 0.000006293 0.000254448 -0.000001301 9 1 0.000003537 0.000313959 -0.000009116 10 1 0.000004299 0.000302766 0.000004401 11 1 0.000003392 0.000176241 0.000003972 12 47 -0.000003769 0.000059821 0.000033969 13 47 0.000020673 0.000031904 -0.000014990 14 47 -0.000015098 -0.000272662 -0.000013510 15 47 0.000028155 -0.000239039 0.000019897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313959 RMS 0.000125201 Leave Link 716 at Fri Jun 6 21:40:29 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 Fri Jun 6 21:40:30 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 59 beta electrons nuclear repulsion energy 892.6998202108 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 Fri Jun 6 21:40:32 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= 2559 LenP2D= 11589. 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= 164204 NUsed= 168555 NTot= 168571 NSgBfM= 160 160 160 160. Leave Link 302 at Fri Jun 6 21:40:41 2008, MaxMem= 6291456 cpu: 8.4 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 891.7330411264 hartrees. Leave Link 303 at Fri Jun 6 21:40:41 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. Leave Link 401 at Fri Jun 6 21:40:42 2008, MaxMem= 6291456 cpu: 0.5 (Enter /usr/local/gaussian/g03/l502.exe) Closed 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. 168554 words used for storage of precomputed grid. IEnd= 270507 IEndB= 270507 NGot= 6291456 MDV= 6063350 LenX= 6063350 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= -831.439290433319 DIIS: error= 1.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.439290433319 IErMin= 1 ErrMin= 1.22D-03 ErrMax= 1.22D-03 EMaxC= 1.00D-01 BMatC= 9.67D-05 BMatP= 9.67D-05 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.067 Goal= None Shift= 0.000 GapD= 0.067 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.54D-04 MaxDP=1.25D-02 OVMax= 4.03D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.27D-04 CP: 1.00D+00 E= -831.439535787241 Delta-E= -0.000245353922 Rises=F Damp=T DIIS: error= 2.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.439535787241 IErMin= 2 ErrMin= 2.56D-04 ErrMax= 2.56D-04 EMaxC= 1.00D-01 BMatC= 2.60D-05 BMatP= 9.67D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: 0.153D+00 0.847D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.153D+00 0.847D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=2.81D-03 DE=-2.45D-04 OVMax= 1.71D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.44D-04 CP: 1.00D+00 1.31D+00 E= -831.439798918440 Delta-E= -0.000263131200 Rises=F Damp=F DIIS: error= 2.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.439798918440 IErMin= 2 ErrMin= 2.56D-04 ErrMax= 2.74D-04 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 2.60D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03 Coeff-Com: 0.823D-03 0.413D+00 0.586D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.820D-03 0.412D+00 0.587D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=4.36D-05 MaxDP=7.93D-04 DE=-2.63D-04 OVMax= 1.78D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.02D-05 CP: 1.00D+00 1.23D+00 9.97D-01 E= -831.439812932791 Delta-E= -0.000014014351 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.439812932791 IErMin= 4 ErrMin= 1.62D-04 ErrMax= 1.62D-04 EMaxC= 1.00D-01 BMatC= 1.47D-06 BMatP= 1.45D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: 0.679D-03 0.102D+00 0.247D+00 0.650D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.678D-03 0.102D+00 0.247D+00 0.650D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=5.80D-04 DE=-1.40D-05 OVMax= 1.01D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.60D-05 CP: 1.00D+00 1.25D+00 9.64D-01 7.56D-01 E= -831.439813999336 Delta-E= -0.000001066546 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.439813999336 IErMin= 5 ErrMin= 1.38D-04 ErrMax= 1.38D-04 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 1.47D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: -0.903D-03 0.228D-01 0.998D-01 0.465D+00 0.413D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.354D+00 0.646D+00 Coeff: -0.902D-03 0.228D-01 0.997D-01 0.465D+00 0.413D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=8.35D-06 MaxDP=3.22D-04 DE=-1.07D-06 OVMax= 2.79D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.11D-06 CP: 1.00D+00 1.24D+00 9.87D-01 8.22D-01 6.87D-01 E= -831.439815119354 Delta-E= -0.000001120017 Rises=F Damp=F DIIS: error= 9.23D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.439815119354 IErMin= 6 ErrMin= 9.23D-06 ErrMax= 9.23D-06 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-02-0.847D-02 0.417D-02 0.131D+00 0.164D+00 0.708D+00 Coeff: 0.212D-02-0.847D-02 0.417D-02 0.131D+00 0.164D+00 0.708D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=2.97D-05 DE=-1.12D-06 OVMax= 7.37D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.26D-06 CP: 1.00D+00 1.24D+00 9.90D-01 8.47D-01 6.96D-01 CP: 8.68D-01 E= -831.439815143547 Delta-E= -0.000000024193 Rises=F Damp=F DIIS: error= 6.95D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.439815143547 IErMin= 7 ErrMin= 6.95D-06 ErrMax= 6.95D-06 EMaxC= 1.00D-01 BMatC= 3.46D-09 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-02-0.639D-02-0.269D-02 0.486D-01 0.686D-01 0.413D+00 Coeff-Com: 0.477D+00 Coeff: 0.163D-02-0.639D-02-0.269D-02 0.486D-01 0.686D-01 0.413D+00 Coeff: 0.477D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=7.53D-07 MaxDP=2.26D-05 DE=-2.42D-08 OVMax= 4.42D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.70D-07 CP: 1.00D+00 1.24D+00 9.92D-01 8.47D-01 6.91D-01 CP: 8.62D-01 7.83D-01 E= -831.439815148640 Delta-E= -0.000000005093 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.439815148640 IErMin= 8 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 2.43D-10 BMatP= 3.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D-03-0.181D-02-0.152D-02 0.708D-03 0.347D-02 0.556D-01 Coeff-Com: 0.227D+00 0.716D+00 Coeff: 0.578D-03-0.181D-02-0.152D-02 0.708D-03 0.347D-02 0.556D-01 Coeff: 0.227D+00 0.716D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=5.26D-06 DE=-5.09D-09 OVMax= 1.12D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.83D-07 CP: 1.00D+00 1.24D+00 9.92D-01 8.47D-01 6.94D-01 CP: 8.75D-01 7.97D-01 8.64D-01 E= -831.439815149166 Delta-E= -0.000000000525 Rises=F Damp=F DIIS: error= 5.16D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.439815149166 IErMin= 9 ErrMin= 5.16D-07 ErrMax= 5.16D-07 EMaxC= 1.00D-01 BMatC= 3.36D-11 BMatP= 2.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.585D-03-0.614D-03-0.215D-02-0.166D-02 0.203D-02 Coeff-Com: 0.899D-01 0.380D+00 0.533D+00 Coeff: 0.206D-03-0.585D-03-0.614D-03-0.215D-02-0.166D-02 0.203D-02 Coeff: 0.899D-01 0.380D+00 0.533D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=6.88D-08 MaxDP=1.97D-06 DE=-5.25D-10 OVMax= 4.42D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.63D-08 CP: 1.00D+00 1.24D+00 9.92D-01 8.47D-01 6.94D-01 CP: 8.75D-01 8.15D-01 8.75D-01 7.74D-01 E= -831.439815149056 Delta-E= 0.000000000110 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -831.439815149166 IErMin=10 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 3.21D-12 BMatP= 3.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.501D-04-0.108D-03-0.165D-03-0.130D-02-0.126D-02-0.585D-02 Coeff-Com: 0.218D-01 0.119D+00 0.273D+00 0.595D+00 Coeff: 0.501D-04-0.108D-03-0.165D-03-0.130D-02-0.126D-02-0.585D-02 Coeff: 0.218D-01 0.119D+00 0.273D+00 0.595D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=6.36D-07 DE= 1.10D-10 OVMax= 1.38D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.60D-08 CP: 1.00D+00 1.24D+00 9.92D-01 8.47D-01 6.94D-01 CP: 8.75D-01 8.19D-01 8.87D-01 7.94D-01 7.25D-01 E= -831.439815149045 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 3.30D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -831.439815149166 IErMin=11 ErrMin= 3.30D-08 ErrMax= 3.30D-08 EMaxC= 1.00D-01 BMatC= 2.96D-13 BMatP= 3.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-05 0.831D-05-0.134D-05-0.380D-03-0.427D-03-0.320D-02 Coeff-Com: -0.824D-03 0.109D-01 0.677D-01 0.277D+00 0.649D+00 Coeff: 0.455D-05 0.831D-05-0.134D-05-0.380D-03-0.427D-03-0.320D-02 Coeff: -0.824D-03 0.109D-01 0.677D-01 0.277D+00 0.649D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=5.69D-09 MaxDP=1.20D-07 DE= 1.09D-11 OVMax= 1.83D-07 SCF Done: E(RB+HF-LYP) = -831.439815149 A.U. after 11 cycles Convg = 0.5692D-08 -V/T = 2.7971 S**2 = 0.0000 KE= 4.626443654637D+02 PE=-3.613925132507D+03 EE= 1.428107910767D+03 Leave Link 502 at Fri Jun 6 21:45:53 2008, MaxMem= 6291456 cpu: 310.4 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 152 NOA= 59 NOB= 59 NVA= 93 NVB= 93 **** Warning!!: The smallest alpha delta epsilon is 0.70188634D-01 Leave Link 801 at Fri Jun 6 21:45:54 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= 2559 LenP2D= 11589. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Fri Jun 6 21:46:07 2008, MaxMem= 6291456 cpu: 12.9 (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 Fri Jun 6 21:46:07 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 16 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Jun 6 21:55:02 2008, MaxMem= 6291456 cpu: 533.3 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell 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. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.365838D+03 2 -0.396270D+01 0.139234D+03 3 0.525740D+02 -0.559429D+00 0.292751D+03 Isotropic polarizability for W= 0.000000 265.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Jun 6 22:02:30 2008, MaxMem= 6291456 cpu: 446.2 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39596 -10.27549 -10.26894 -10.25783 -10.24863 Alpha occ. eigenvalues -- -10.24558 -3.58879 -3.57410 -3.56618 -3.54255 Alpha occ. eigenvalues -- -2.22877 -2.22751 -2.22621 -2.21462 -2.21236 Alpha occ. eigenvalues -- -2.21013 -2.20611 -2.20490 -2.20260 -2.18338 Alpha occ. eigenvalues -- -2.17970 -2.17922 -0.99415 -0.84819 -0.80816 Alpha occ. eigenvalues -- -0.67572 -0.67128 -0.57227 -0.52538 -0.51122 Alpha occ. eigenvalues -- -0.47517 -0.45691 -0.44143 -0.40829 -0.36886 Alpha occ. eigenvalues -- -0.34053 -0.34029 -0.32626 -0.32193 -0.31706 Alpha occ. eigenvalues -- -0.31652 -0.31242 -0.30624 -0.30505 -0.29651 Alpha occ. eigenvalues -- -0.29395 -0.29226 -0.29150 -0.28953 -0.28763 Alpha occ. eigenvalues -- -0.28754 -0.27078 -0.26652 -0.26637 -0.26213 Alpha occ. eigenvalues -- -0.26206 -0.25373 -0.20662 -0.14733 Alpha virt. eigenvalues -- -0.07714 -0.05702 -0.05071 -0.04969 -0.01369 Alpha virt. eigenvalues -- 0.00208 0.01465 0.02062 0.02378 0.04486 Alpha virt. eigenvalues -- 0.04671 0.06033 0.06131 0.06330 0.06890 Alpha virt. eigenvalues -- 0.08297 0.08476 0.10570 0.11170 0.11173 Alpha virt. eigenvalues -- 0.11994 0.12546 0.13486 0.13517 0.13760 Alpha virt. eigenvalues -- 0.14605 0.15389 0.17603 0.18102 0.18671 Alpha virt. eigenvalues -- 0.20269 0.22099 0.22677 0.24240 0.24643 Alpha virt. eigenvalues -- 0.27900 0.28118 0.30685 0.31944 0.32147 Alpha virt. eigenvalues -- 0.33896 0.34123 0.35870 0.36273 0.38283 Alpha virt. eigenvalues -- 0.38577 0.40514 0.41570 0.42539 0.43738 Alpha virt. eigenvalues -- 0.47471 0.52938 0.53934 0.55471 0.55873 Alpha virt. eigenvalues -- 0.56706 0.57522 0.60586 0.61582 0.63140 Alpha virt. eigenvalues -- 0.63339 0.64127 0.65302 0.66599 0.66773 Alpha virt. eigenvalues -- 0.67515 0.67709 0.71585 0.75318 0.77086 Alpha virt. eigenvalues -- 0.77697 0.81711 0.84696 0.85732 0.86743 Alpha virt. eigenvalues -- 0.89107 0.91337 1.00200 1.02486 1.05510 Alpha virt. eigenvalues -- 1.06100 1.07235 1.10606 1.13287 1.17844 Alpha virt. eigenvalues -- 1.22227 1.32028 1.38002 1.46361 1.62738 Alpha virt. eigenvalues -- 1.70867 1.89187 2.47741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.251968 0.459503 -0.075163 -0.019690 -0.191445 0.445993 2 C 0.459503 5.074661 0.522557 -0.056871 -0.021791 -0.046440 3 C -0.075163 0.522557 5.013199 0.521090 -0.070142 -0.034111 4 C -0.019690 -0.056871 0.521090 5.083807 0.438689 -0.045542 5 C -0.191445 -0.021791 -0.070142 0.438689 5.288723 0.420010 6 N 0.445993 -0.046440 -0.034111 -0.045542 0.420010 6.422777 7 H 0.004164 -0.025108 0.323458 -0.024276 0.004076 -0.000172 8 H 0.333003 -0.042258 0.005052 -0.001081 0.006011 -0.024282 9 H -0.018452 0.315063 -0.016782 0.004114 0.000723 0.003551 10 H 0.000680 0.004329 -0.020014 0.319032 -0.018269 0.003390 11 H 0.005001 -0.000943 0.004734 -0.038494 0.325151 -0.023752 12 Ag -0.004503 -0.000142 -0.003861 0.001118 -0.009998 0.080965 13 Ag -0.000190 -0.000070 -0.000146 -0.000102 0.000658 -0.005492 14 Ag -0.000396 -0.000039 0.000461 -0.000115 -0.002539 0.001200 15 Ag -0.000382 0.000067 -0.000009 0.000891 -0.011272 0.000516 7 8 9 10 11 12 1 C 0.004164 0.333003 -0.018452 0.000680 0.005001 -0.004503 2 C -0.025108 -0.042258 0.315063 0.004329 -0.000943 -0.000142 3 C 0.323458 0.005052 -0.016782 -0.020014 0.004734 -0.003861 4 C -0.024276 -0.001081 0.004114 0.319032 -0.038494 0.001118 5 C 0.004076 0.006011 0.000723 -0.018269 0.325151 -0.009998 6 N -0.000172 -0.024282 0.003551 0.003390 -0.023752 0.080965 7 H 0.483309 -0.000070 -0.001555 -0.001536 -0.000058 0.000624 8 H -0.000070 0.468758 0.001392 0.000002 -0.000080 0.003064 9 H -0.001555 0.001392 0.475449 -0.000086 0.000002 0.001118 10 H -0.001536 0.000002 -0.000086 0.467728 0.001255 0.000699 11 H -0.000058 -0.000080 0.000002 0.001255 0.425193 0.003449 12 Ag 0.000624 0.003064 0.001118 0.000699 0.003449 18.549972 13 Ag 0.000011 -0.000493 0.000007 0.000042 0.000575 0.188822 14 Ag -0.000113 0.000476 0.000084 -0.000024 0.001234 0.072828 15 Ag 0.000003 -0.000065 -0.000017 0.001142 0.012163 0.029740 13 14 15 1 C -0.000190 -0.000396 -0.000382 2 C -0.000070 -0.000039 0.000067 3 C -0.000146 0.000461 -0.000009 4 C -0.000102 -0.000115 0.000891 5 C 0.000658 -0.002539 -0.011272 6 N -0.005492 0.001200 0.000516 7 H 0.000011 -0.000113 0.000003 8 H -0.000493 0.000476 -0.000065 9 H 0.000007 0.000084 -0.000017 10 H 0.000042 -0.000024 0.001142 11 H 0.000575 0.001234 0.012163 12 Ag 0.188822 0.072828 0.029740 13 Ag 18.730913 0.095547 0.003241 14 Ag 0.095547 18.587153 0.233909 15 Ag 0.003241 0.233909 18.979894 Mulliken atomic charges: 1 1 C -0.190091 2 C -0.182517 3 C -0.170323 4 C -0.182569 5 C -0.158583 6 N -0.198611 7 H 0.237243 8 H 0.250571 9 H 0.235389 10 H 0.241630 11 H 0.284570 12 Ag 0.086103 13 Ag -0.013325 14 Ag 0.010336 15 Ag -0.249821 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.060480 2 C 0.052871 3 C 0.066920 4 C 0.059060 5 C 0.125987 6 N -0.198611 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.086103 13 Ag -0.013325 14 Ag 0.010336 15 Ag -0.249821 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.127921 2 C -0.110215 3 C 0.086573 4 C -0.133245 5 C 0.086095 6 N -0.359876 7 H 0.043985 8 H 0.075328 9 H 0.047429 10 H 0.065812 11 H 0.091665 12 Ag 0.299309 13 Ag -0.150440 14 Ag 0.125972 15 Ag -0.296313 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.203249 2 C -0.062786 3 C 0.130558 4 C -0.067433 5 C 0.177761 6 N -0.359876 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.299309 13 Ag -0.150440 14 Ag 0.125972 15 Ag -0.296313 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 9080.0731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0811 Y= 0.1012 Z= 4.8458 Tot= 7.0221 Quadrupole moment (field-independent basis, Debye-Ang): XX= -141.1599 YY= -120.2702 ZZ= -111.7853 XY= 0.2926 XZ= 20.8639 YZ= -0.2892 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7547 YY= 4.1349 ZZ= 12.6198 XY= 0.2926 XZ= 20.8639 YZ= -0.2892 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1026.9860 YYY= 12.3051 ZZZ= 835.1151 XYY= -302.0547 XXY= 6.1146 XXZ= 405.6136 XZZ= -330.2800 YZZ= 4.6099 YYZ= 296.9115 XYZ= -1.7223 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8061.7288 YYYY= -157.7234 ZZZZ= -7827.5200 XXXY= 65.9966 XXXZ= 3167.9479 YYYX= 56.9535 YYYZ= -42.0023 ZZZX= 2656.1751 ZZZY= -41.2283 XXYY= -1279.1242 XXZZ= -2928.8206 YYZZ= -1489.9543 XXYZ= -22.3922 YYXZ= 880.8522 ZZXY= 22.1569 N-N= 8.917330411264D+02 E-N=-3.613925128001D+03 KE= 4.626443654637D+02 Exact polarizability: 365.838 -3.963 139.234 52.574 -0.559 292.751 Approx polarizability: 668.113 -7.692 224.909 146.542 -1.935 475.223 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jun 6 22:02:32 2008, MaxMem= 6291456 cpu: 1.2 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-1.99906498D+00 3.98014191D-02 1.90648264D+00 Polarizability= 3.65838052D+02-3.96270486D+00 1.39233708D+02 5.25740307D+01-5.59429230D-01 2.92750597D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000388222 -0.000008461 -0.000308370 2 6 0.000114521 -0.000003306 0.000369087 3 6 0.000034290 0.000000084 -0.000449561 4 6 -0.000255069 0.000007144 0.000518575 5 6 -0.000216907 0.000003445 -0.000458668 6 7 -0.000213745 0.000002557 0.001488590 7 1 -0.000002572 0.000001697 0.000195041 8 1 0.000059600 -0.000002371 -0.000163753 9 1 -0.000168758 0.000002057 -0.000055986 10 1 0.000146294 0.000000552 -0.000130247 11 1 0.000123396 0.000001322 -0.000297343 12 47 0.000208690 -0.000009618 -0.001720501 13 47 0.000116719 -0.000004795 0.000299716 14 47 -0.000540962 0.000010293 0.000168164 15 47 0.000206280 -0.000000600 0.000545257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720501 RMS 0.000407206 Leave Link 716 at Fri Jun 6 22:02:32 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= 1. Leave Link 106 at Fri Jun 6 22:02:32 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 59 beta electrons nuclear repulsion energy 892.6998202108 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 Fri Jun 6 22:02:34 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= 2559 LenP2D= 11589. 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= 164204 NUsed= 168555 NTot= 168571 NSgBfM= 160 160 160 160. Leave Link 302 at Fri Jun 6 22:02:43 2008, MaxMem= 6291456 cpu: 8.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 893.6665992952 hartrees. Leave Link 303 at Fri Jun 6 22:02:43 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. Leave Link 401 at Fri Jun 6 22:02:44 2008, MaxMem= 6291456 cpu: 0.5 (Enter /usr/local/gaussian/g03/l502.exe) Closed 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. 168554 words used for storage of precomputed grid. IEnd= 270507 IEndB= 270507 NGot= 6291456 MDV= 6063350 LenX= 6063350 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= -831.448592546695 DIIS: error= 1.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -831.448592546695 IErMin= 1 ErrMin= 1.22D-03 ErrMax= 1.22D-03 EMaxC= 1.00D-01 BMatC= 9.67D-05 BMatP= 9.67D-05 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.097 Goal= None Shift= 0.000 GapD= 0.097 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.51D-04 MaxDP=1.24D-02 OVMax= 4.13D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.26D-04 CP: 1.00D+00 E= -831.448835548082 Delta-E= -0.000243001387 Rises=F Damp=T DIIS: error= 2.60D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -831.448835548082 IErMin= 2 ErrMin= 2.60D-04 ErrMax= 2.60D-04 EMaxC= 1.00D-01 BMatC= 2.68D-05 BMatP= 9.67D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03 Coeff-Com: 0.164D+00 0.836D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.163D+00 0.837D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.62D-04 MaxDP=2.49D-03 DE=-2.43D-04 OVMax= 1.84D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.49D-04 CP: 1.00D+00 1.28D+00 E= -831.449104141795 Delta-E= -0.000268593713 Rises=F Damp=F DIIS: error= 2.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -831.449104141795 IErMin= 2 ErrMin= 2.60D-04 ErrMax= 2.95D-04 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 2.68D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.95D-03 Coeff-Com: 0.674D-02 0.406D+00 0.587D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.672D-02 0.405D+00 0.588D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=4.37D-05 MaxDP=7.28D-04 DE=-2.69D-04 OVMax= 1.76D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.05D-05 CP: 1.00D+00 1.21D+00 9.86D-01 E= -831.449118332045 Delta-E= -0.000014190250 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -831.449118332045 IErMin= 4 ErrMin= 1.46D-04 ErrMax= 1.46D-04 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 1.46D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: 0.117D-02 0.922D-01 0.238D+00 0.668D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.117D-02 0.921D-01 0.238D+00 0.669D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.89D-05 MaxDP=5.44D-04 DE=-1.42D-05 OVMax= 1.08D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.59D-05 CP: 1.00D+00 1.22D+00 9.58D-01 7.84D-01 E= -831.449119303676 Delta-E= -0.000000971632 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -831.449119303676 IErMin= 5 ErrMin= 1.35D-04 ErrMax= 1.35D-04 EMaxC= 1.00D-01 BMatC= 9.81D-07 BMatP= 1.35D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: -0.932D-03 0.223D-01 0.103D+00 0.476D+00 0.399D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.357D+00 0.643D+00 Coeff: -0.931D-03 0.223D-01 0.103D+00 0.476D+00 0.400D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=8.24D-06 MaxDP=3.18D-04 DE=-9.72D-07 OVMax= 2.83D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.28D-06 CP: 1.00D+00 1.22D+00 9.80D-01 8.48D-01 7.04D-01 E= -831.449120386732 Delta-E= -0.000001083056 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -831.449120386732 IErMin= 6 ErrMin= 1.06D-05 ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 9.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-02-0.946D-02 0.412D-02 0.128D+00 0.157D+00 0.718D+00 Coeff: 0.220D-02-0.946D-02 0.412D-02 0.128D+00 0.157D+00 0.718D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=3.09D-05 DE=-1.08D-06 OVMax= 7.48D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.33D-06 CP: 1.00D+00 1.22D+00 9.83D-01 8.74D-01 7.10D-01 CP: 9.11D-01 E= -831.449120410199 Delta-E= -0.000000023467 Rises=F Damp=F DIIS: error= 7.55D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -831.449120410199 IErMin= 7 ErrMin= 7.55D-06 ErrMax= 7.55D-06 EMaxC= 1.00D-01 BMatC= 3.74D-09 BMatP= 2.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-02-0.691D-02-0.237D-02 0.481D-01 0.686D-01 0.426D+00 Coeff-Com: 0.465D+00 Coeff: 0.170D-02-0.691D-02-0.237D-02 0.481D-01 0.686D-01 0.426D+00 Coeff: 0.465D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=8.04D-07 MaxDP=2.44D-05 DE=-2.35D-08 OVMax= 5.43D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.83D-07 CP: 1.00D+00 1.22D+00 9.86D-01 8.73D-01 7.06D-01 CP: 9.05D-01 7.70D-01 E= -831.449120416074 Delta-E= -0.000000005875 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -831.449120416074 IErMin= 8 ErrMin= 1.76D-06 ErrMax= 1.76D-06 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 3.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.577D-03-0.174D-02-0.133D-02-0.345D-03 0.361D-02 0.504D-01 Coeff-Com: 0.218D+00 0.731D+00 Coeff: 0.577D-03-0.174D-02-0.133D-02-0.345D-03 0.361D-02 0.504D-01 Coeff: 0.218D+00 0.731D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.29D-07 MaxDP=4.84D-06 DE=-5.87D-09 OVMax= 1.28D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.90D-07 CP: 1.00D+00 1.22D+00 9.86D-01 8.73D-01 7.10D-01 CP: 9.16D-01 7.89D-01 9.09D-01 E= -831.449120416342 Delta-E= -0.000000000268 Rises=F Damp=F DIIS: error= 3.27D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -831.449120416342 IErMin= 9 ErrMin= 3.27D-07 ErrMax= 3.27D-07 EMaxC= 1.00D-01 BMatC= 2.65D-11 BMatP= 2.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-03-0.555D-03-0.593D-03-0.204D-02-0.111D-02 0.138D-02 Coeff-Com: 0.855D-01 0.354D+00 0.563D+00 Coeff: 0.190D-03-0.555D-03-0.593D-03-0.204D-02-0.111D-02 0.138D-02 Coeff: 0.855D-01 0.354D+00 0.563D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=8.47D-08 MaxDP=3.29D-06 DE=-2.68D-10 OVMax= 7.64D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.89D-08 CP: 1.00D+00 1.22D+00 9.86D-01 8.73D-01 7.10D-01 CP: 9.16D-01 8.14D-01 9.07D-01 7.40D-01 E= -831.449120415976 Delta-E= 0.000000000366 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -831.449120416342 IErMin=10 ErrMin= 1.69D-07 ErrMax= 1.69D-07 EMaxC= 1.00D-01 BMatC= 4.80D-12 BMatP= 2.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.492D-04-0.108D-03-0.194D-03-0.149D-02-0.149D-02-0.702D-02 Coeff-Com: 0.259D-01 0.129D+00 0.322D+00 0.533D+00 Coeff: 0.492D-04-0.108D-03-0.194D-03-0.149D-02-0.149D-02-0.702D-02 Coeff: 0.259D-01 0.129D+00 0.322D+00 0.533D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=5.10D-07 DE= 3.66D-10 OVMax= 1.07D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.68D-08 CP: 1.00D+00 1.22D+00 9.86D-01 8.73D-01 7.10D-01 CP: 9.16D-01 8.16D-01 9.13D-01 7.76D-01 7.42D-01 E= -831.449120416269 Delta-E= -0.000000000294 Rises=F Damp=F DIIS: error= 3.32D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -831.449120416342 IErMin=11 ErrMin= 3.32D-08 ErrMax= 3.32D-08 EMaxC= 1.00D-01 BMatC= 2.32D-13 BMatP= 4.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-05 0.149D-04 0.561D-05-0.279D-03-0.392D-03-0.270D-02 Coeff-Com: -0.184D-02 0.209D-02 0.594D-01 0.207D+00 0.736D+00 Coeff: 0.124D-05 0.149D-04 0.561D-05-0.279D-03-0.392D-03-0.270D-02 Coeff: -0.184D-02 0.209D-02 0.594D-01 0.207D+00 0.736D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=5.97D-09 MaxDP=1.21D-07 DE=-2.94D-10 OVMax= 3.32D-07 SCF Done: E(RB+HF-LYP) = -831.449120416 A.U. after 11 cycles Convg = 0.5973D-08 -V/T = 2.7972 S**2 = 0.0000 KE= 4.626272748208D+02 PE=-3.615837706390D+03 EE= 1.428094711858D+03 Leave Link 502 at Fri Jun 6 22:07:52 2008, MaxMem= 6291456 cpu: 307.0 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 152 NOA= 59 NOB= 59 NVA= 93 NVB= 93 **** Warning!!: The smallest alpha delta epsilon is 0.91756427D-01 Leave Link 801 at Fri Jun 6 22:07:52 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= 2559 LenP2D= 11589. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Fri Jun 6 22:08:06 2008, MaxMem= 6291456 cpu: 13.0 (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 Fri Jun 6 22:08:06 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 16 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Jun 6 22:17:00 2008, MaxMem= 6291456 cpu: 532.4 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell 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. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.84D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.368820D+03 2 -0.399666D+01 0.139771D+03 3 0.570057D+02 -0.633247D+00 0.298091D+03 Isotropic polarizability for W= 0.000000 268.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Jun 6 22:24:38 2008, MaxMem= 6291456 cpu: 455.9 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.40182 -10.27819 -10.27279 -10.25548 -10.24775 Alpha occ. eigenvalues -- -10.24535 -3.61155 -3.60062 -3.59123 -3.56806 Alpha occ. eigenvalues -- -2.25164 -2.25045 -2.24902 -2.24103 -2.23863 Alpha occ. eigenvalues -- -2.23650 -2.23116 -2.22991 -2.22754 -2.20886 Alpha occ. eigenvalues -- -2.20533 -2.20485 -0.99792 -0.84771 -0.80996 Alpha occ. eigenvalues -- -0.67740 -0.67137 -0.57318 -0.52660 -0.51116 Alpha occ. eigenvalues -- -0.47668 -0.45710 -0.44464 -0.40908 -0.38307 Alpha occ. eigenvalues -- -0.36444 -0.35417 -0.35092 -0.34205 -0.34093 Alpha occ. eigenvalues -- -0.33373 -0.33335 -0.32947 -0.32170 -0.31952 Alpha occ. eigenvalues -- -0.31763 -0.31700 -0.31341 -0.31163 -0.31137 Alpha occ. eigenvalues -- -0.30744 -0.29320 -0.29219 -0.29146 -0.28747 Alpha occ. eigenvalues -- -0.28714 -0.27766 -0.23259 -0.17237 Alpha virt. eigenvalues -- -0.08061 -0.07862 -0.07371 -0.05806 -0.03979 Alpha virt. eigenvalues -- -0.01845 -0.01127 -0.00102 0.00509 0.01778 Alpha virt. eigenvalues -- 0.01940 0.03089 0.03485 0.04049 0.04195 Alpha virt. eigenvalues -- 0.05618 0.07908 0.07946 0.08811 0.09030 Alpha virt. eigenvalues -- 0.10195 0.11027 0.11461 0.12293 0.12735 Alpha virt. eigenvalues -- 0.13471 0.13935 0.15525 0.16136 0.17628 Alpha virt. eigenvalues -- 0.19166 0.21704 0.22311 0.22848 0.23751 Alpha virt. eigenvalues -- 0.27415 0.28188 0.28901 0.30090 0.32059 Alpha virt. eigenvalues -- 0.33095 0.33969 0.34876 0.36342 0.37642 Alpha virt. eigenvalues -- 0.38418 0.40220 0.41235 0.41787 0.43490 Alpha virt. eigenvalues -- 0.47172 0.50510 0.52730 0.53546 0.54420 Alpha virt. eigenvalues -- 0.54849 0.56889 0.59375 0.60709 0.60961 Alpha virt. eigenvalues -- 0.61829 0.62493 0.63527 0.64354 0.64420 Alpha virt. eigenvalues -- 0.65738 0.67263 0.69871 0.73431 0.74787 Alpha virt. eigenvalues -- 0.75337 0.80319 0.82639 0.83625 0.84476 Alpha virt. eigenvalues -- 0.86540 0.88785 0.98230 1.03011 1.04112 Alpha virt. eigenvalues -- 1.05306 1.07459 1.10540 1.13581 1.17931 Alpha virt. eigenvalues -- 1.21641 1.30686 1.37784 1.46104 1.60781 Alpha virt. eigenvalues -- 1.69775 1.86646 2.45488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249986 0.465635 -0.073985 -0.020904 -0.188246 0.441530 2 C 0.465635 5.054806 0.521910 -0.054302 -0.022950 -0.045976 3 C -0.073985 0.521910 4.996471 0.520615 -0.069425 -0.033452 4 C -0.020904 -0.054302 0.520615 5.064971 0.447813 -0.045755 5 C -0.188246 -0.022950 -0.069425 0.447813 5.279248 0.415543 6 N 0.441530 -0.045976 -0.033452 -0.045755 0.415543 6.429564 7 H 0.004170 -0.025132 0.327536 -0.024462 0.004089 -0.000163 8 H 0.331572 -0.039286 0.005116 -0.000955 0.005509 -0.025266 9 H -0.020355 0.317798 -0.015601 0.004071 0.000722 0.003503 10 H 0.000683 0.004288 -0.018177 0.320730 -0.020306 0.003361 11 H 0.004699 -0.000865 0.004870 -0.036753 0.326976 -0.025218 12 Ag -0.004652 0.000102 -0.003902 0.001255 -0.010532 0.096376 13 Ag -0.000125 -0.000066 -0.000149 -0.000035 0.000474 -0.005191 14 Ag -0.000389 -0.000047 0.000479 -0.000099 -0.001977 0.001030 15 Ag -0.000334 0.000083 0.000008 0.000717 -0.008876 0.000114 7 8 9 10 11 12 1 C 0.004170 0.331572 -0.020355 0.000683 0.004699 -0.004652 2 C -0.025132 -0.039286 0.317798 0.004288 -0.000865 0.000102 3 C 0.327536 0.005116 -0.015601 -0.018177 0.004870 -0.003902 4 C -0.024462 -0.000955 0.004071 0.320730 -0.036753 0.001255 5 C 0.004089 0.005509 0.000722 -0.020306 0.326976 -0.010532 6 N -0.000163 -0.025266 0.003503 0.003361 -0.025218 0.096376 7 H 0.461529 -0.000067 -0.001724 -0.001724 -0.000057 0.000581 8 H -0.000067 0.475555 0.001199 0.000002 -0.000093 0.002787 9 H -0.001724 0.001199 0.464166 -0.000083 0.000002 0.001022 10 H -0.001724 0.000002 -0.000083 0.459696 0.001081 0.000614 11 H -0.000057 -0.000093 0.000002 0.001081 0.438365 0.002818 12 Ag 0.000581 0.002787 0.001022 0.000614 0.002818 18.538202 13 Ag 0.000010 -0.000599 0.000008 0.000043 0.000700 0.174687 14 Ag -0.000115 0.000583 0.000080 -0.000033 0.000524 0.067274 15 Ag -0.000003 -0.000070 -0.000016 0.000984 0.010580 0.026991 13 14 15 1 C -0.000125 -0.000389 -0.000334 2 C -0.000066 -0.000047 0.000083 3 C -0.000149 0.000479 0.000008 4 C -0.000035 -0.000099 0.000717 5 C 0.000474 -0.001977 -0.008876 6 N -0.005191 0.001030 0.000114 7 H 0.000010 -0.000115 -0.000003 8 H -0.000599 0.000583 -0.000070 9 H 0.000008 0.000080 -0.000016 10 H 0.000043 -0.000033 0.000984 11 H 0.000700 0.000524 0.010580 12 Ag 0.174687 0.067274 0.026991 13 Ag 18.803517 0.094070 0.004700 14 Ag 0.094070 18.602659 0.240467 15 Ag 0.004700 0.240467 18.947872 Mulliken atomic charges: 1 1 C -0.189285 2 C -0.175999 3 C -0.162314 4 C -0.176907 5 C -0.158063 6 N -0.210001 7 H 0.255532 8 H 0.244014 9 H 0.245208 10 H 0.248841 11 H 0.272370 12 Ag 0.106376 13 Ag -0.072045 14 Ag -0.004506 15 Ag -0.223220 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.054729 2 C 0.069209 3 C 0.093218 4 C 0.071933 5 C 0.114307 6 N -0.210001 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.106376 13 Ag -0.072045 14 Ag -0.004506 15 Ag -0.223220 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.127292 2 C -0.107075 3 C 0.097539 4 C -0.130588 5 C 0.084396 6 N -0.381807 7 H 0.063494 8 H 0.070490 9 H 0.059087 10 H 0.072411 11 H 0.078299 12 Ag 0.362159 13 Ag -0.241873 14 Ag 0.083603 15 Ag -0.237429 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.197783 2 C -0.047988 3 C 0.161033 4 C -0.058176 5 C 0.162695 6 N -0.381807 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.362159 13 Ag -0.241873 14 Ag 0.083603 15 Ag -0.237429 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 9088.4294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5566 Y= 0.0955 Z= 7.6786 Tot= 8.9293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -136.8769 YY= -120.3077 ZZ= -127.2702 XY= 0.2282 XZ= 25.4275 YZ= -0.3515 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.7253 YY= 7.8439 ZZ= 0.8814 XY= 0.2282 XZ= 25.4275 YZ= -0.3515 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -995.4036 YYY= 12.2718 ZZZ= 956.0946 XYY= -301.1814 XXY= 5.6625 XXZ= 421.3066 XZZ= -360.6747 YZZ= 5.1059 YYZ= 300.3983 XYZ= -1.9189 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7832.6854 YYYY= -157.8838 ZZZZ= -8610.2130 XXXY= 62.8009 XXXZ= 3224.4148 YYYX= 56.6359 YYYZ= -42.2461 ZZZX= 2872.4719 ZZZY= -44.4934 XXYY= -1272.0760 XXZZ= -3051.3134 YYZZ= -1512.1124 XXYZ= -23.1434 YYXZ= 886.3910 ZZXY= 23.8041 N-N= 8.936665992952D+02 E-N=-3.615837705890D+03 KE= 4.626272748208D+02 Exact polarizability: 368.820 -3.997 139.771 57.006 -0.633 298.091 Approx polarizability: 681.064 -7.870 225.844 159.895 -2.153 487.081 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jun 6 22:24:39 2008, MaxMem= 6291456 cpu: 1.2 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-1.79269485D+00 3.75571157D-02 3.02099299D+00 Polarizability= 3.68819955D+02-3.99666248D+00 1.39770580D+02 5.70057258D+01-6.33247404D-01 2.98091351D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000403221 0.000009328 0.000326353 2 6 -0.000131591 0.000002438 -0.000380010 3 6 -0.000041073 0.000002911 0.000465375 4 6 0.000260657 -0.000005026 -0.000520047 5 6 0.000243616 -0.000003754 0.000446633 6 7 0.000173487 -0.000010966 -0.001529482 7 1 -0.000010012 0.000000714 -0.000148648 8 1 -0.000062233 -0.000000021 0.000143048 9 1 0.000144695 -0.000005709 0.000058660 10 1 -0.000141639 0.000006186 0.000144971 11 1 -0.000093496 0.000003146 0.000279320 12 47 -0.000201798 0.000006524 0.001826081 13 47 -0.000116236 -0.000002447 -0.000471500 14 47 0.000548488 -0.000008240 -0.000200249 15 47 -0.000169646 0.000004915 -0.000440505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001826081 RMS 0.000421369 Leave Link 716 at Fri Jun 6 22:24:39 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= 3 EMax= 8.34D-04 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 8.09D-03 Max difference between analytic and numerical Polarizability IMax= 1 EMax= 7.41D-01 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 1 KMax= 3 EMax= 1.19D+01 Final packed hyperpolarizability: K= 1 block: 1 1 -0.137897D+04 K= 2 block: 1 2 1 0.385573D+02 2 0.350605D+03 -0.178121D+02 K= 3 block: 1 2 3 1 -0.781048D+03 2 0.884389D+01 -0.141495D+03 3 -0.117266D+04 0.195148D+02 -0.141310D+04 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 40 EMax= 7.67D-02 Leave Link 106 at Fri Jun 6 22:24:40 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-1.89796997D+00 3.87144367D-02 2.46123319D+00 Polarizability= 3.66598085D+02-4.05694496D+00 1.39732394D+02 5.44610648D+01-6.83017233D-01 2.94563747D+02 HyperPolar =-1.37896764D+03 3.85572571D+01 3.50605091D+02 -1.78120873D+01-7.81047827D+02 8.84388967D+00 -1.41495253D+02-1.17266330D+03 1.95148306D+01 -1.41310249D+03 Full mass-weighted force constant matrix: Low frequencies --- -5.2553 -0.0003 -0.0003 -0.0002 0.5519 4.3066 Low frequencies --- 21.5626 23.4306 23.9053 Diagonal vibrational polarizability: 62.6140549 29.4702630 43.5424804 Diagonal vibrational hyperpolarizability: -4005.0574833 6.4431382 -994.0367842 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 -- 21.5527 23.4163 23.8763 Red. masses -- 11.6672 5.9365 21.8234 Frc consts -- 0.0032 0.0019 0.0073 IR Inten -- 1.2969 0.2128 0.2316 Raman Activ -- 8.2740 1.2160 1.5340 Depolar (P) -- 0.6861 0.7500 0.7264 Depolar (U) -- 0.8139 0.8571 0.8415 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.01 0.05 0.00 -0.20 -0.01 -0.01 0.06 -0.08 2 6 0.29 0.00 0.05 -0.01 -0.10 -0.01 -0.17 0.03 -0.08 3 6 0.34 -0.02 -0.05 -0.01 0.18 0.00 -0.26 -0.05 0.06 4 6 0.28 -0.03 -0.14 0.00 0.34 0.01 -0.17 -0.10 0.20 5 6 0.17 -0.01 -0.13 0.01 0.23 0.01 -0.01 -0.07 0.19 6 7 0.12 0.00 -0.04 0.01 -0.04 0.00 0.07 0.01 0.05 7 1 0.42 -0.03 -0.05 -0.01 0.26 0.00 -0.38 -0.07 0.06 8 1 0.14 0.02 0.12 0.00 -0.42 -0.01 0.06 0.12 -0.19 9 1 0.33 0.00 0.12 -0.01 -0.24 -0.01 -0.24 0.07 -0.19 10 1 0.32 -0.04 -0.21 0.00 0.56 0.02 -0.23 -0.16 0.31 11 1 0.13 -0.02 -0.20 0.02 0.34 0.02 0.06 -0.10 0.29 12 47 -0.01 0.01 -0.05 0.02 -0.10 0.00 0.26 0.03 0.07 13 47 0.00 0.00 -0.06 -0.01 0.08 0.00 -0.10 -0.01 0.05 14 47 -0.01 -0.01 -0.03 0.00 0.01 -0.02 0.05 -0.03 -0.24 15 47 -0.14 0.01 0.18 -0.02 -0.04 0.01 -0.14 0.03 0.07 4 5 6 A A A Frequencies -- 27.3831 28.8094 78.9090 Red. masses -- 6.6847 59.4637 46.1621 Frc consts -- 0.0030 0.0291 0.1694 IR Inten -- 0.2391 0.0993 0.8210 Raman Activ -- 2.3759 0.0868 12.9989 Depolar (P) -- 0.7500 0.7481 0.3736 Depolar (U) -- 0.8571 0.8559 0.5440 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.20 0.00 0.00 0.12 0.01 -0.07 0.00 0.27 2 6 0.01 0.33 0.00 0.01 0.21 0.01 0.01 0.00 0.27 3 6 0.00 0.17 0.00 0.02 0.10 0.00 0.04 0.00 0.21 4 6 0.00 -0.11 0.00 0.01 -0.10 -0.01 0.00 0.00 0.15 5 6 0.00 -0.23 0.00 -0.01 -0.18 -0.01 -0.07 0.00 0.15 6 7 0.00 -0.08 0.00 -0.01 -0.07 0.00 -0.10 0.00 0.20 7 1 0.01 0.27 0.00 0.03 0.16 0.00 0.09 0.00 0.21 8 1 0.01 0.31 0.00 0.00 0.21 0.01 -0.10 0.00 0.32 9 1 0.01 0.55 0.00 0.02 0.37 0.01 0.03 0.00 0.32 10 1 0.00 -0.24 0.00 0.01 -0.19 -0.02 0.02 0.00 0.10 11 1 -0.01 -0.43 0.00 -0.02 -0.32 -0.02 -0.10 0.00 0.11 12 47 0.00 -0.14 0.00 -0.03 -0.09 0.00 -0.07 0.00 0.15 13 47 0.00 0.04 0.00 0.02 0.33 0.00 0.48 -0.01 0.01 14 47 0.00 0.08 0.00 -0.01 -0.57 0.02 -0.12 0.00 -0.15 15 47 0.00 -0.01 0.00 0.02 0.32 -0.01 -0.27 0.00 -0.17 7 8 9 A A A Frequencies -- 96.7742 96.8773 119.7497 Red. masses -- 6.9513 16.9153 12.7016 Frc consts -- 0.0384 0.0935 0.1073 IR Inten -- 0.6280 0.2151 0.3433 Raman Activ -- 6.7907 2.9076 31.4046 Depolar (P) -- 0.7485 0.7452 0.1710 Depolar (U) -- 0.8562 0.8540 0.2920 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.25 -0.04 -0.12 0.19 0.12 0.03 0.00 -0.31 2 6 0.00 -0.06 -0.04 0.00 -0.04 0.12 0.00 0.00 -0.32 3 6 -0.02 -0.25 0.00 0.06 -0.18 0.01 -0.01 0.00 -0.30 4 6 0.00 -0.06 0.03 -0.01 -0.05 -0.10 0.02 0.00 -0.27 5 6 0.05 0.25 0.02 -0.13 0.19 -0.09 0.05 0.00 -0.26 6 7 0.07 0.37 -0.01 -0.18 0.28 0.01 0.05 -0.01 -0.26 7 1 -0.06 -0.52 0.00 0.15 -0.39 0.01 -0.03 0.01 -0.30 8 1 0.06 0.39 -0.06 -0.17 0.29 0.20 0.05 -0.01 -0.34 9 1 -0.02 -0.17 -0.06 0.05 -0.12 0.20 0.00 0.00 -0.33 10 1 -0.01 -0.17 0.05 0.04 -0.13 -0.19 0.00 0.00 -0.24 11 1 0.06 0.37 0.05 -0.18 0.28 -0.16 0.05 -0.01 -0.26 12 47 0.05 -0.08 0.00 -0.17 -0.06 0.01 0.01 0.00 0.00 13 47 0.00 0.02 -0.03 -0.01 0.01 0.11 0.05 0.00 0.22 14 47 -0.05 0.01 0.06 0.16 0.00 -0.19 -0.01 0.00 0.03 15 47 -0.02 0.00 -0.02 0.07 0.00 0.06 -0.06 0.00 -0.04 10 11 12 A A A Frequencies -- 134.4513 170.3333 198.4309 Red. masses -- 6.0336 60.8629 37.0733 Frc consts -- 0.0643 1.0404 0.8601 IR Inten -- 0.0899 7.0527 8.8650 Raman Activ -- 4.4996 63.1804 9.4802 Depolar (P) -- 0.7427 0.1973 0.4447 Depolar (U) -- 0.8523 0.3296 0.6156 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.14 -0.01 0.00 0.21 0.00 0.00 -0.25 2 6 -0.01 0.00 -0.15 0.00 0.00 0.22 -0.01 0.00 -0.27 3 6 -0.12 0.00 0.03 0.00 0.00 0.22 0.00 0.00 -0.28 4 6 0.00 0.00 0.21 -0.01 0.00 0.19 0.02 0.00 -0.24 5 6 0.21 0.00 0.19 -0.04 0.00 0.18 0.04 0.00 -0.23 6 7 0.31 -0.01 0.02 -0.03 0.00 0.16 0.03 0.00 -0.18 7 1 -0.28 0.00 0.04 0.02 0.00 0.22 -0.02 0.00 -0.28 8 1 0.29 -0.01 -0.28 -0.03 0.00 0.24 0.02 0.00 -0.29 9 1 -0.10 0.00 -0.30 0.00 0.00 0.22 0.00 0.00 -0.26 10 1 -0.08 0.00 0.36 0.00 0.00 0.17 0.00 0.00 -0.21 11 1 0.30 0.00 0.32 -0.04 0.00 0.19 0.03 0.00 -0.25 12 47 -0.11 0.00 -0.01 -0.01 0.00 -0.24 -0.07 0.00 0.43 13 47 0.01 0.00 0.01 -0.08 0.00 0.07 -0.05 0.00 -0.25 14 47 0.01 0.00 -0.02 0.47 -0.01 0.25 0.20 0.00 0.06 15 47 0.01 0.00 0.01 -0.36 0.00 -0.23 -0.08 0.00 -0.05 13 14 15 A A A Frequencies -- 397.0800 437.6226 641.8456 Red. masses -- 2.5917 3.6828 7.0949 Frc consts -- 0.2408 0.4156 1.7221 IR Inten -- 0.1293 1.8901 10.4387 Raman Activ -- 0.0889 0.2853 1.8879 Depolar (P) -- 0.7478 0.7499 0.7235 Depolar (U) -- 0.8557 0.8571 0.8396 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.00 0.00 -0.09 0.00 0.20 0.00 -0.06 2 6 0.00 -0.19 0.00 0.00 -0.17 0.00 0.27 -0.01 -0.01 3 6 0.00 -0.01 0.00 0.01 0.26 0.00 0.02 0.00 0.39 4 6 0.00 0.20 0.00 0.00 -0.16 0.00 -0.24 0.01 0.03 5 6 0.00 -0.19 0.00 0.00 -0.11 0.00 -0.23 0.00 -0.02 6 7 0.00 -0.01 0.00 0.01 0.29 0.00 -0.02 0.00 -0.38 7 1 0.00 -0.02 0.00 0.01 0.65 0.00 0.00 0.00 0.39 8 1 0.01 0.52 0.00 0.00 -0.21 0.00 0.03 0.00 0.23 9 1 -0.01 -0.40 0.00 -0.01 -0.37 0.00 0.09 0.00 -0.31 10 1 0.01 0.43 0.00 -0.01 -0.34 0.00 -0.07 0.00 -0.29 11 1 -0.01 -0.49 0.00 -0.01 -0.24 0.00 -0.04 0.00 0.25 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 -- 666.1490 732.6678 784.1105 Red. masses -- 6.4281 1.6756 1.7161 Frc consts -- 1.6806 0.5299 0.6216 IR Inten -- 0.4003 55.3241 43.4022 Raman Activ -- 7.8030 0.2002 0.1351 Depolar (P) -- 0.7196 0.7487 0.7500 Depolar (U) -- 0.8369 0.8563 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.01 -0.22 0.00 -0.08 0.00 0.00 0.12 0.00 2 6 0.22 -0.01 -0.25 0.00 0.13 0.00 0.00 -0.03 0.00 3 6 0.16 0.00 -0.02 0.00 -0.05 0.00 0.00 0.13 0.00 4 6 0.26 -0.01 0.24 0.00 0.12 0.00 0.00 -0.03 0.00 5 6 -0.21 0.01 0.24 0.00 -0.09 0.00 0.00 0.11 0.00 6 7 -0.14 0.00 0.02 0.00 0.11 0.00 0.00 -0.13 0.00 7 1 -0.27 0.01 -0.01 -0.01 -0.55 0.00 -0.01 -0.36 0.00 8 1 -0.29 0.01 -0.15 -0.01 -0.55 0.00 0.00 -0.13 0.00 9 1 0.33 -0.01 -0.06 0.00 -0.21 0.00 -0.01 -0.64 0.00 10 1 0.35 -0.01 0.07 0.00 -0.19 0.00 -0.01 -0.61 0.00 11 1 -0.28 0.01 0.15 -0.01 -0.51 0.00 0.00 -0.10 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 -- 919.4273 984.3597 1012.5472 Red. masses -- 1.2455 1.3412 7.0354 Frc consts -- 0.6203 0.7657 4.2498 IR Inten -- 0.1406 0.0125 12.2569 Raman Activ -- 0.3844 1.2986 63.1502 Depolar (P) -- 0.7499 0.7500 0.1562 Depolar (U) -- 0.8571 0.8571 0.2702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 0.00 -0.11 0.00 0.18 0.00 0.07 2 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.30 -0.01 -0.19 3 6 0.00 0.01 0.00 0.00 0.08 0.00 0.00 0.00 -0.16 4 6 0.00 0.08 0.00 0.00 0.00 0.00 -0.31 0.01 -0.18 5 6 0.00 0.06 0.00 0.00 -0.08 0.00 -0.19 0.01 0.09 6 7 0.00 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.40 7 1 0.00 -0.07 0.00 -0.01 -0.50 0.00 0.01 0.00 -0.19 8 1 0.01 0.47 0.00 0.01 0.63 0.00 0.19 0.00 0.12 9 1 0.01 0.52 0.00 -0.01 -0.28 0.00 0.27 -0.01 -0.30 10 1 -0.01 -0.58 0.00 0.00 0.01 0.00 -0.28 0.01 -0.30 11 1 -0.01 -0.38 0.00 0.01 0.50 0.00 -0.18 0.00 0.15 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 22 23 24 A A A Frequencies -- 1029.2338 1051.8970 1055.6056 Red. masses -- 1.4421 4.7295 1.3555 Frc consts -- 0.9000 3.0833 0.8899 IR Inten -- 0.1436 14.2156 0.3286 Raman Activ -- 0.5834 20.4008 0.0935 Depolar (P) -- 0.7472 0.3016 0.7444 Depolar (U) -- 0.8553 0.4635 0.8535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.00 -0.19 0.00 -0.18 0.00 -0.02 0.00 2 6 0.00 -0.09 0.00 0.04 0.00 -0.08 0.00 0.08 0.00 3 6 0.00 0.03 0.00 0.01 0.00 0.36 0.00 -0.12 0.00 4 6 0.00 0.08 0.00 -0.04 0.00 -0.08 0.00 0.10 0.00 5 6 0.00 -0.12 0.00 0.17 0.00 -0.19 0.00 -0.04 0.00 6 7 0.00 0.01 0.00 0.01 0.00 0.23 0.00 0.00 0.00 7 1 0.00 -0.20 0.00 0.02 0.00 0.38 0.01 0.65 0.00 8 1 -0.01 -0.42 0.00 -0.05 0.00 -0.43 0.00 0.13 0.00 9 1 0.01 0.45 0.00 -0.08 0.00 -0.27 -0.01 -0.42 0.00 10 1 -0.01 -0.36 0.00 0.07 -0.01 -0.28 -0.01 -0.52 0.00 11 1 0.01 0.64 0.00 0.03 0.00 -0.42 0.01 0.27 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 -- 1087.4356 1091.4150 1201.2271 Red. masses -- 1.9360 1.8652 1.0846 Frc consts -- 1.3489 1.3091 0.9221 IR Inten -- 9.8129 6.5714 2.6408 Raman Activ -- 2.4607 0.8871 4.2274 Depolar (P) -- 0.6980 0.2637 0.7445 Depolar (U) -- 0.8221 0.4173 0.8536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.04 -0.13 0.00 -0.10 -0.01 0.00 0.00 2 6 0.16 0.00 -0.03 0.00 0.00 0.07 -0.02 0.00 -0.03 3 6 -0.05 0.00 -0.04 0.09 0.00 -0.02 0.06 0.00 0.00 4 6 -0.08 0.00 0.05 -0.14 0.00 -0.05 -0.01 0.00 0.03 5 6 0.16 0.00 -0.07 0.01 0.00 0.09 0.00 0.00 0.00 6 7 -0.06 0.00 -0.04 0.09 0.00 -0.03 -0.02 0.00 0.00 7 1 -0.30 0.01 -0.04 0.51 -0.01 -0.04 0.67 -0.02 -0.02 8 1 -0.26 0.01 0.33 -0.03 0.00 -0.29 -0.06 0.00 0.10 9 1 0.32 -0.01 0.22 0.26 0.00 0.53 -0.26 0.01 -0.45 10 1 -0.35 0.01 0.59 -0.15 0.00 -0.05 -0.22 0.01 0.45 11 1 0.15 0.00 -0.10 0.21 0.00 0.39 -0.05 0.00 -0.07 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 -- 1254.1689 1311.3446 1401.1066 Red. masses -- 1.2478 8.9648 1.2010 Frc consts -- 1.1564 9.0829 1.3891 IR Inten -- 16.2130 0.2868 0.0758 Raman Activ -- 1.7899 2.0600 1.3762 Depolar (P) -- 0.3303 0.2342 0.7499 Depolar (U) -- 0.4965 0.3795 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.05 -0.23 0.01 0.32 0.03 0.00 -0.05 2 6 0.00 0.00 -0.04 -0.13 0.00 -0.23 -0.02 0.00 -0.03 3 6 0.00 0.00 -0.01 0.26 -0.01 -0.01 -0.08 0.00 0.00 4 6 0.00 0.00 -0.04 -0.11 0.00 0.23 -0.01 0.00 0.04 5 6 0.08 0.00 0.06 -0.24 0.00 -0.30 0.02 0.00 0.04 6 7 0.00 0.00 -0.02 0.43 -0.01 -0.02 0.05 0.00 0.00 7 1 0.00 0.00 -0.01 -0.45 0.01 0.01 0.36 -0.01 -0.01 8 1 -0.33 0.01 0.45 -0.16 0.00 0.22 -0.30 0.01 0.49 9 1 -0.19 0.00 -0.37 0.03 0.00 0.06 0.17 0.00 0.29 10 1 0.18 0.00 -0.42 0.04 0.00 -0.08 0.14 0.00 -0.26 11 1 0.34 -0.01 0.42 -0.10 0.00 -0.12 -0.33 0.01 -0.47 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 -- 1477.7683 1509.0293 1612.9427 Red. masses -- 2.0391 1.7784 5.3677 Frc consts -- 2.6236 2.3860 8.2276 IR Inten -- 28.7326 6.4376 2.5021 Raman Activ -- 6.7359 4.4609 14.2154 Depolar (P) -- 0.5117 0.7431 0.7379 Depolar (U) -- 0.6770 0.8526 0.8492 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.11 0.09 0.00 -0.07 0.16 0.00 -0.08 2 6 -0.01 0.00 -0.14 -0.10 0.00 -0.08 -0.23 0.00 -0.09 3 6 -0.06 0.00 -0.01 0.00 0.00 0.08 0.41 -0.01 0.00 4 6 -0.02 0.00 0.16 0.09 0.00 -0.07 -0.21 0.00 0.07 5 6 0.06 0.00 -0.09 -0.09 0.00 -0.09 0.17 0.00 0.10 6 7 -0.13 0.00 0.00 -0.01 0.00 0.07 -0.19 0.00 0.00 7 1 0.52 -0.01 -0.02 0.03 0.00 0.10 -0.57 0.01 0.03 8 1 0.32 -0.01 -0.31 -0.21 0.01 0.43 -0.04 0.00 0.26 9 1 0.24 0.00 0.25 0.17 0.00 0.39 -0.08 0.00 0.24 10 1 0.25 -0.01 -0.35 -0.11 0.00 0.37 -0.12 0.00 -0.20 11 1 0.29 -0.01 0.21 0.31 -0.01 0.51 -0.09 0.00 -0.30 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 -- 1634.7328 3211.4945 3216.4680 Red. masses -- 5.0420 1.0921 1.0897 Frc consts -- 7.9387 6.6366 6.6422 IR Inten -- 32.9245 14.1464 0.0704 Raman Activ -- 12.7030 156.9992 64.8419 Depolar (P) -- 0.6122 0.6074 0.7396 Depolar (U) -- 0.7595 0.7558 0.8503 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.27 0.00 0.00 0.00 0.02 0.00 0.01 2 6 0.08 0.00 0.28 -0.01 0.00 0.01 -0.04 0.00 0.02 3 6 0.01 0.00 -0.16 0.00 0.00 -0.03 0.00 0.00 -0.06 4 6 -0.08 0.00 0.30 0.03 0.00 0.01 0.01 0.00 0.01 5 6 -0.07 0.00 -0.26 -0.06 0.00 0.04 0.03 0.00 -0.02 6 7 -0.01 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.00 -0.18 0.01 0.00 0.35 0.02 0.00 0.66 8 1 -0.28 0.01 0.26 0.01 0.00 0.00 -0.29 0.01 -0.18 9 1 -0.26 0.01 -0.27 0.13 0.00 -0.08 0.43 -0.01 -0.25 10 1 0.23 -0.01 -0.30 -0.36 0.01 -0.17 -0.10 0.00 -0.06 11 1 0.32 -0.01 0.25 0.68 -0.02 -0.47 -0.35 0.01 0.24 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 -- 3227.6925 3241.9762 3251.6392 Red. masses -- 1.0932 1.0970 1.1026 Frc consts -- 6.7103 6.7932 6.8684 IR Inten -- 1.0335 11.2146 19.0211 Raman Activ -- 24.0560 24.1347 297.9541 Depolar (P) -- 0.6891 0.7475 0.1374 Depolar (U) -- 0.8159 0.8555 0.2416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.03 -0.03 0.00 -0.02 -0.03 0.00 -0.02 2 6 0.03 0.00 -0.01 -0.04 0.00 0.02 -0.05 0.00 0.03 3 6 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.04 4 6 0.01 0.00 0.01 -0.06 0.00 -0.03 0.04 0.00 0.02 5 6 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.00 0.47 0.00 0.00 0.11 -0.01 0.00 -0.44 8 1 0.62 -0.01 0.38 0.37 -0.01 0.23 0.34 -0.01 0.21 9 1 -0.33 0.01 0.19 0.42 -0.01 -0.24 0.51 -0.01 -0.29 10 1 -0.18 0.00 -0.09 0.64 -0.01 0.32 -0.47 0.01 -0.23 11 1 -0.19 0.00 0.13 0.16 0.00 -0.12 -0.14 0.00 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 -- 6833.351867616.41131********** X -0.56942 0.82186 0.01766 Y 0.01191 -0.01324 0.99984 Z 0.82196 0.56954 -0.00225 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01268 0.01137 0.00599 Rotational constants (GHZ): 0.26411 0.23695 0.12490 Zero-point vibrational energy 242025.8 (Joules/Mol) 57.84555 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.01 33.69 34.35 39.40 41.45 (Kelvin) 113.53 139.24 139.38 172.29 193.45 245.07 285.50 571.31 629.64 923.47 958.44 1054.14 1128.16 1322.85 1416.27 1456.83 1480.84 1513.44 1518.78 1564.58 1570.30 1728.30 1804.47 1886.73 2015.88 2126.18 2171.15 2320.66 2352.01 4620.62 4627.77 4643.92 4664.47 4678.38 Zero-point correction= 0.092183 (Hartree/Particle) Thermal correction to Energy= 0.105623 Thermal correction to Enthalpy= 0.106568 Thermal correction to Gibbs Free Energy= 0.041986 Sum of electronic and zero-point Energies= -831.351759 Sum of electronic and thermal Energies= -831.338318 Sum of electronic and thermal Enthalpies= -831.337374 Sum of electronic and thermal Free Energies= -831.401956 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 66.280 39.150 135.924 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.555 Rotational 0.889 2.981 34.974 Vibrational 64.502 33.188 56.395 Vibration 1 0.593 1.985 6.486 Vibration 2 0.593 1.985 6.321 Vibration 3 0.593 1.985 6.282 Vibration 4 0.593 1.984 6.011 Vibration 5 0.593 1.984 5.910 Vibration 6 0.600 1.963 3.918 Vibration 7 0.603 1.951 3.518 Vibration 8 0.603 1.951 3.516 Vibration 9 0.609 1.933 3.104 Vibration 10 0.613 1.919 2.881 Vibration 11 0.625 1.879 2.432 Vibration 12 0.637 1.842 2.148 Vibration 13 0.764 1.476 0.973 Vibration 14 0.798 1.388 0.834 Q Log10(Q) Ln(Q) Total Bot 0.487458D-19 -19.312063 -44.467668 Total V=0 0.122736D+24 23.088971 53.164321 Vib (Bot) 0.110773D-34 -34.955565 -80.488162 Vib (Bot) 1 0.961047D+01 0.982745 2.262853 Vib (Bot) 2 0.884489D+01 0.946692 2.179839 Vib (Bot) 3 0.867431D+01 0.938235 2.160365 Vib (Bot) 4 0.756212D+01 0.878644 2.023152 Vib (Bot) 5 0.718716D+01 0.856558 1.972297 Vib (Bot) 6 0.261033D+01 0.416695 0.959475 Vib (Bot) 7 0.212199D+01 0.326743 0.752353 Vib (Bot) 8 0.211969D+01 0.326272 0.751269 Vib (Bot) 9 0.170664D+01 0.232141 0.534525 Vib (Bot) 10 0.151456D+01 0.180286 0.415124 Vib (Bot) 11 0.118300D+01 0.072984 0.168052 Vib (Bot) 12 0.100546D+01 0.002365 0.005446 Vib (Bot) 13 0.449825D+00 -0.346956 -0.798897 Vib (Bot) 14 0.395770D+00 -0.402557 -0.926923 Vib (V=0) 0.278913D+08 7.445469 17.143827 Vib (V=0) 1 0.101235D+02 1.005329 2.314856 Vib (V=0) 2 0.935901D+01 0.971230 2.236339 Vib (V=0) 3 0.918871D+01 0.963254 2.217975 Vib (V=0) 4 0.807864D+01 0.907338 2.089223 Vib (V=0) 5 0.770454D+01 0.886746 2.041809 Vib (V=0) 6 0.315778D+01 0.499382 1.149869 Vib (V=0) 7 0.268010D+01 0.428151 0.985854 Vib (V=0) 8 0.267786D+01 0.427788 0.985018 Vib (V=0) 9 0.227837D+01 0.357625 0.823462 Vib (V=0) 10 0.209496D+01 0.321175 0.739533 Vib (V=0) 11 0.178432D+01 0.251474 0.579039 Vib (V=0) 12 0.162292D+01 0.210297 0.484227 Vib (V=0) 13 0.117256D+01 0.069137 0.159193 Vib (V=0) 14 0.113768D+01 0.056019 0.128990 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.448264D+09 8.651533 19.920892 Rotational 0.981676D+07 6.991968 16.099602 Title Card Required IR Spectrum 33333 11 11 1 1 1 1 111111 22222 66 54 4 3 2 2 0000009 9 7 7 66 4 3 1111 54211 31 07 0 1 5 0 9855218 1 8 3 64 3 9 97329972222 22861 53 98 1 1 4 1 1762934 9 4 3 62 8 7 80407799732 XXXXX XX XX X X X X XXXXXX X X X XX X X XXXXXXXXXXX XX X X XX X XX X X X X X XX XX X X X X X X X X X X XX XX 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 Title Card Required Raman Spectrum 33333 11 11 1 1 1 1 111111 22222 66 54 4 3 2 2 0000009 9 7 7 66 4 3 1111 54211 31 07 0 1 5 0 9855218 1 8 3 64 3 9 973299722222 22861 53 98 1 1 4 1 1762934 9 4 3 62 8 7 804077997432 XXXXX XX XX X X X X XXXXXXX X X X XX X X XXXXXXXXXXXX XXXXX X 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 X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007486 0.000000065 0.000006273 2 6 -0.000004036 -0.000000502 -0.000002093 3 6 -0.000003292 0.000001498 -0.000002555 4 6 -0.000001587 0.000001146 0.000004184 5 6 0.000003079 0.000000115 -0.000014504 6 7 -0.000016374 -0.000004298 0.000000160 7 1 -0.000006589 0.000001193 -0.000000502 8 1 0.000001242 -0.000001251 -0.000005933 9 1 -0.000004574 -0.000001996 -0.000005425 10 1 -0.000004113 0.000003498 0.000003394 11 1 0.000000505 0.000002564 0.000001666 12 47 0.000002648 -0.000001593 0.000005286 13 47 0.000011586 -0.000003780 -0.000003441 14 47 0.000008559 0.000001035 0.000003864 15 47 0.000005460 0.000002308 0.000009625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016374 RMS 0.000005305 Leave Link 716 at Fri Jun 6 22:24:43 2008, MaxMem= 6291456 cpu: 2.2 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008680 RMS 0.000002543 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 --- 0.00009 0.00140 0.00153 0.00287 0.00644 Eigenvalues --- 0.01158 0.01172 0.01566 0.01610 0.01816 Eigenvalues --- 0.02092 0.02105 0.02147 0.02511 0.02688 Eigenvalues --- 0.03079 0.03095 0.03196 0.04615 0.05066 Eigenvalues --- 0.10983 0.11027 0.12375 0.13111 0.13424 Eigenvalues --- 0.13924 0.20221 0.21265 0.29330 0.36247 Eigenvalues --- 0.36565 0.36761 0.36893 0.36985 0.40840 Eigenvalues --- 0.41315 0.47810 0.49457 0.518801000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 43.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00139320 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65326 0.00000 0.00000 0.00000 0.00000 2.65326 R2 2.57202 0.00000 0.00000 -0.00002 -0.00002 2.57200 R3 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 R4 2.66080 0.00000 0.00000 0.00000 0.00000 2.66080 R5 2.05114 0.00000 0.00000 0.00000 0.00000 2.05114 R6 2.65901 0.00000 0.00000 0.00000 0.00000 2.65901 R7 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R8 2.65422 0.00000 0.00000 0.00001 0.00001 2.65423 R9 2.05091 0.00000 0.00000 0.00000 0.00000 2.05091 R10 2.57576 0.00000 0.00000 0.00002 0.00002 2.57578 R11 2.05293 0.00000 0.00000 0.00001 0.00001 2.05293 R12 4.30436 0.00000 0.00000 0.00007 0.00007 4.30443 R13 9.34281 0.00000 0.00000 0.00008 0.00008 9.34289 R14 8.30519 0.00000 0.00000 -0.00278 -0.00278 8.30240 R15 9.94933 0.00000 0.00000 -0.00064 -0.00064 9.94869 R16 5.03889 0.00000 0.00000 -0.00006 -0.00006 5.03883 R17 5.33601 0.00000 0.00000 0.00058 0.00058 5.33658 R18 5.39062 0.00000 0.00000 0.00000 0.00000 5.39062 R19 5.01847 0.00000 0.00000 0.00002 0.00002 5.01849 A1 2.13275 0.00000 0.00000 0.00001 0.00001 2.13276 A2 2.11477 0.00000 0.00000 0.00000 0.00000 2.11477 A3 2.03567 0.00000 0.00000 -0.00001 -0.00001 2.03565 A4 2.07430 0.00000 0.00000 -0.00001 -0.00001 2.07429 A5 2.09094 0.00000 0.00000 -0.00001 -0.00001 2.09094 A6 2.11794 0.00000 0.00000 0.00001 0.00001 2.11796 A7 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A8 2.10342 0.00000 0.00000 -0.00001 -0.00001 2.10342 A9 2.10396 0.00000 0.00000 0.00000 0.00000 2.10396 A10 2.07806 0.00000 0.00000 0.00000 0.00000 2.07806 A11 2.11906 0.00000 0.00000 0.00000 0.00000 2.11906 A12 2.08607 0.00000 0.00000 -0.00001 -0.00001 2.08607 A13 2.12799 0.00000 0.00000 -0.00001 -0.00001 2.12798 A14 2.12115 0.00000 0.00000 -0.00001 -0.00001 2.12114 A15 2.03405 0.00000 0.00000 0.00003 0.00003 2.03407 A16 2.07747 0.00000 0.00000 0.00000 0.00000 2.07747 A17 2.16207 0.00000 0.00000 0.00057 0.00057 2.16264 A18 2.15161 0.00001 0.00000 0.00135 0.00135 2.15295 A19 2.76153 0.00001 0.00000 0.00138 0.00138 2.76291 A20 2.99389 -0.00001 0.00000 -0.00141 -0.00141 2.99248 A21 2.04364 -0.00001 0.00000 -0.00057 -0.00057 2.04308 A22 2.05411 -0.00001 0.00000 -0.00135 -0.00135 2.05276 A23 1.44418 -0.00001 0.00000 -0.00138 -0.00138 1.44280 A24 0.91649 -0.00001 0.00000 -0.00141 -0.00141 0.91508 A25 1.12717 0.00000 0.00000 0.00084 0.00084 1.12801 A26 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 A27 2.10125 0.00000 0.00000 0.00098 0.00098 2.10223 A28 3.20391 0.00000 0.00000 -0.00091 -0.00091 3.20300 A29 3.13713 0.00000 0.00000 0.00027 0.00027 3.13739 D1 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00005 D2 3.14145 0.00000 0.00000 0.00003 0.00003 3.14148 D3 -3.14158 0.00000 0.00000 0.00003 0.00003 -3.14154 D4 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00001 D5 -0.00005 0.00000 0.00000 -0.00004 -0.00004 -0.00009 D6 3.14075 0.00000 0.00000 0.00005 0.00005 3.14080 D7 3.14054 0.00000 0.00000 0.00003 0.00003 3.14057 D8 -3.13870 0.00000 0.00000 0.00049 0.00050 -3.13821 D9 -0.02915 0.00000 0.00000 -0.00072 -0.00072 -0.02987 D10 3.14145 0.00000 0.00000 -0.00005 -0.00005 3.14141 D11 -0.00093 0.00000 0.00000 0.00004 0.00004 -0.00089 D12 -0.00115 0.00000 0.00000 0.00003 0.00002 -0.00112 D13 0.00280 0.00000 0.00000 0.00049 0.00049 0.00329 D14 3.11235 0.00000 0.00000 -0.00073 -0.00073 3.11162 D15 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D16 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D17 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D18 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D19 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D20 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D21 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D22 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D23 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00012 D24 3.14142 0.00000 0.00000 -0.00003 -0.00003 3.14139 D25 3.14142 0.00000 0.00000 0.00002 0.00002 3.14143 D26 -0.00023 0.00000 0.00000 -0.00001 -0.00001 -0.00024 D27 0.00015 0.00000 0.00000 0.00002 0.00002 0.00017 D28 -3.14070 0.00000 0.00000 -0.00006 -0.00006 -3.14076 D29 -3.14049 0.00000 0.00000 -0.00005 -0.00004 -3.14054 D30 3.14064 0.00000 0.00000 -0.00017 -0.00017 3.14047 D31 3.13635 0.00000 0.00000 -0.00016 -0.00016 3.13618 D32 -3.14139 0.00000 0.00000 0.00005 0.00005 -3.14134 D33 0.00094 0.00000 0.00000 -0.00003 -0.00003 0.00091 D34 0.00115 0.00000 0.00000 -0.00002 -0.00001 0.00114 D35 -0.00090 0.00000 0.00000 -0.00014 -0.00014 -0.00104 D36 -0.00520 0.00000 0.00000 -0.00013 -0.00013 -0.00533 Item Value Threshold Converged? 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A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 1 hours 28 minutes 1.1 seconds. File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Fri Jun 6 22:24:48 2008.