Entering Gaussian System, Link 0=g03 Input=pyridine2Agp1.gjf Output=pyridine2Agp1.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-5833.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 5834. 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 3-Jun-2008 ****************************************** %chk=pyridine2Agp1.chk %mem=6MW %nproc=2 Will use up to 2 processors via shared memory. ---------------------------------------------------------------------- #P B3LYP/LANL2DZ opt(MaxCycles=900,VeryTight) Freq=Raman SCF=(MaxCycle s=900,Tight) Int=FineGrid nosymm # Pop=Regular Geom=AllCheck Guess=Rea d ---------------------------------------------------------------------- 1/6=900,7=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=-5,75=4/1,2,3; 4/5=1/1; 5/5=2,7=900,32=2,38=6/2; 6/28=1/1; 7/30=1/1,2,3,16; 1/6=900,14=-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=-5,75=4/1,2,3; 4/5=5,16=3/1; 5/5=2,7=900,32=2,38=5/2; 7/30=1/1,2,3,16; 1/6=900,14=-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 Tue Jun 3 07:18:46 2008, MaxMem= 6291456 cpu: 0.4 (Enter /usr/local/gaussian/g03/l101.exe) ------------- pyridine2Agp1 ------------- Redundant internal coordinates taken from checkpoint file: pyridine2Agp1.chk Charge = 1 Multiplicity = 2 C,0,-0.0002843729,0.0000026888,-0.0000588786 C,0,0.0002396271,-0.000000614,1.4018214214 C,0,1.2311230281,-0.0000018901,2.0849991523 C,0,2.4249552378,-0.0000000585,1.3389430952 C,0,2.3534206792,0.0000032151,-0.0612231993 N,0,1.1586868546,0.0000046962,-0.7223983817 H,0,1.2592201389,-0.0000042544,3.1704518141 H,0,-0.9311132792,0.0000037632,-0.5567817983 H,0,-0.9427698488,-0.0000020453,1.9380864842 H,0,3.394284539,-0.0000010487,1.8260098254 H,0,3.2541392553,0.0000046973,-0.6654004389 Ag,0,1.0929750612,0.0000145368,-2.9305420413 Ag,0,1.0346730797,0.0000273135,-5.7179320545 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 IAtWgt= 1 107 107 AtmWgt= 1.0078250 106.9050900 106.9050900 NucSpn= 1 1 1 AtZEff= -1.0000000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 -0.1135700 -0.1135700 Leave Link 101 at Tue Jun 3 07:18:47 2008, MaxMem= 6291456 cpu: 0.4 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4019 estimate D2E/DX2 ! ! R2 R(1,6) 1.3656 estimate D2E/DX2 ! ! R3 R(1,8) 1.0846 estimate D2E/DX2 ! ! R4 R(2,3) 1.4078 estimate D2E/DX2 ! ! R5 R(2,9) 1.0848 estimate D2E/DX2 ! ! R6 R(3,4) 1.4078 estimate D2E/DX2 ! ! R7 R(3,7) 1.0858 estimate D2E/DX2 ! ! R8 R(4,5) 1.402 estimate D2E/DX2 ! ! R9 R(4,10) 1.0848 estimate D2E/DX2 ! ! R10 R(5,6) 1.3655 estimate D2E/DX2 ! ! R11 R(5,11) 1.0846 estimate D2E/DX2 ! ! R12 R(6,12) 2.2091 estimate D2E/DX2 ! ! R13 R(12,13) 2.788 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.9122 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.9048 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.183 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.053 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.6044 estimate D2E/DX2 ! ! A6 A(3,2,9) 121.3426 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.9661 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.5144 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.5195 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.0776 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.3192 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.6032 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.8852 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.9279 estimate D2E/DX2 ! ! A15 A(6,5,11) 117.1869 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.1059 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.2291 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.665 estimate D2E/DX2 ! ! A19 L(6,12,13,5,-1) 179.4937 estimate D2E/DX2 ! ! A20 L(6,12,13,5,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 180.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -180.0 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9999 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -180.0 estimate D2E/DX2 ! ! D8 D(8,1,6,12) 0.0001 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(9,2,3,7) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -180.0 estimate D2E/DX2 ! ! D15 D(7,3,4,5) -180.0 estimate D2E/DX2 ! ! D16 D(7,3,4,10) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,11) 180.0 estimate D2E/DX2 ! ! D19 D(10,4,5,6) -180.0 estimate D2E/DX2 ! ! D20 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,12) 179.9999 estimate D2E/DX2 ! ! D23 D(11,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(11,5,6,12) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 3 07:18:47 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000284 0.000003 -0.000059 2 6 0 0.000240 -0.000001 1.401821 3 6 0 1.231123 -0.000002 2.084999 4 6 0 2.424955 0.000000 1.338943 5 6 0 2.353421 0.000003 -0.061223 6 7 0 1.158687 0.000005 -0.722398 7 1 0 1.259220 -0.000004 3.170452 8 1 0 -0.931113 0.000004 -0.556782 9 1 0 -0.942770 -0.000002 1.938086 10 1 0 3.394285 -0.000001 1.826010 11 1 0 3.254139 0.000005 -0.665400 12 47 0 1.092975 0.000015 -2.930542 13 47 0 1.034673 0.000027 -5.717932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401880 0.000000 3 C 2.421535 1.407766 0.000000 4 C 2.770327 2.425531 1.407777 0.000000 5 C 2.354500 2.770913 2.421946 1.401992 0.000000 6 N 1.365646 2.419568 2.808332 2.419207 1.365482 7 H 3.411523 2.170964 1.085816 2.171028 3.411891 8 H 1.084612 2.168766 3.413835 3.854474 3.321708 9 H 2.155153 1.084826 2.178851 3.420606 3.855141 10 H 3.854559 3.420450 2.178610 1.084819 2.155237 11 H 3.321739 3.855032 3.414278 2.169087 1.084585 12 Ag 3.127770 4.468047 5.017443 4.472435 3.133961 13 Ag 5.810784 7.194508 7.805404 7.192522 5.808395 6 7 8 9 10 6 N 0.000000 7 H 3.894148 0.000000 8 H 2.096352 4.323174 0.000000 9 H 3.390324 2.523387 2.494896 0.000000 10 H 3.390027 2.523098 4.938295 4.338502 0.000000 11 H 2.096227 4.323594 4.186662 4.938845 2.495349 12 Ag 2.209121 6.103258 3.119563 5.277102 5.284015 13 Ag 4.997073 8.891220 5.522842 7.907269 7.904355 11 12 13 11 H 0.000000 12 Ag 3.130734 0.000000 13 Ag 5.518524 2.788000 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag2N(1+,2) Framework group C1[X(C5H5Ag2N)] Deg. of freedom 33 Full point group C1 Rotational constants (GHZ): 5.8164611 0.2602150 0.2490721 Leave Link 202 at Tue Jun 3 07:18:48 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. 108 basis functions, 270 primitive gaussians, 112 cartesian basis functions 40 alpha electrons 39 beta electrons nuclear repulsion energy 460.3505964303 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 13 NActive= 13 NUniq= 13 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 07:18:48 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= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7830. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 839 NPtTot= 127964 NUsed= 131767 NTot= 131783 NSgBfM= 112 112 112 112. Leave Link 302 at Tue Jun 3 07:18:51 2008, MaxMem= 6291456 cpu: 2.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 07:18:59 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the checkpoint file: pyridine2Agp1.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7514 Leave Link 401 at Tue Jun 3 07:19:01 2008, MaxMem= 6291456 cpu: 2.4 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 131766 words used for storage of precomputed grid. IEnd= 988269 IEndB= 988269 NGot= 6291456 MDV= 6127644 LenX= 6127644 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= -539.598604245308 DIIS: error= 8.54D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -539.598604245308 IErMin= 1 ErrMin= 8.54D-09 ErrMax= 8.54D-09 EMaxC= 1.00D-01 BMatC= 2.01D-14 BMatP= 2.01D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.22D-09 MaxDP=6.13D-08 OVMax= 1.03D-07 SCF Done: E(UB+HF-LYP) = -539.598604245 A.U. after 1 cycles Convg = 0.2220D-08 -V/T = 2.5208 S**2 = 0.7514 KE= 3.548139706427D+02 PE=-2.110530423286D+03 EE= 7.557672519677D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7514, after 0.7500 Leave Link 502 at Tue Jun 3 07:19:57 2008, MaxMem= 6291456 cpu: 46.0 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.52502 -10.38896 -10.38894 -10.36014 -10.35229 Alpha occ. eigenvalues -- -10.35227 -3.78537 -3.77136 -2.42771 -2.42346 Alpha occ. eigenvalues -- -2.42341 -2.41173 -2.41018 -2.40920 -1.11263 Alpha occ. eigenvalues -- -0.95507 -0.92076 -0.78774 -0.78061 -0.68444 Alpha occ. eigenvalues -- -0.63731 -0.61751 -0.58650 -0.57668 -0.56006 Alpha occ. eigenvalues -- -0.53276 -0.52317 -0.52218 -0.51632 -0.51301 Alpha occ. eigenvalues -- -0.51300 -0.50192 -0.49710 -0.49658 -0.49285 Alpha occ. eigenvalues -- -0.49285 -0.43812 -0.43179 -0.41576 -0.37842 Alpha virt. eigenvalues -- -0.22199 -0.19108 -0.16972 -0.16465 -0.16452 Alpha virt. eigenvalues -- -0.10377 -0.10256 -0.09656 -0.07030 -0.03602 Alpha virt. eigenvalues -- -0.03039 -0.02713 -0.01882 -0.00727 0.00709 Alpha virt. eigenvalues -- 0.00749 0.02517 0.03990 0.05712 0.08207 Alpha virt. eigenvalues -- 0.08269 0.10839 0.11702 0.14875 0.16554 Alpha virt. eigenvalues -- 0.18039 0.18788 0.21260 0.22937 0.23188 Alpha virt. eigenvalues -- 0.23558 0.26431 0.27530 0.27649 0.28811 Alpha virt. eigenvalues -- 0.31196 0.32111 0.36370 0.37795 0.38089 Alpha virt. eigenvalues -- 0.38325 0.41548 0.44431 0.44974 0.46126 Alpha virt. eigenvalues -- 0.47565 0.50373 0.51458 0.51835 0.53854 Alpha virt. eigenvalues -- 0.55890 0.63891 0.66530 0.67014 0.74213 Alpha virt. eigenvalues -- 0.82680 0.92979 0.93064 0.96324 0.97844 Alpha virt. eigenvalues -- 1.01594 1.06272 1.06509 1.12564 1.26321 Alpha virt. eigenvalues -- 1.37887 1.53879 1.97236 Beta occ. eigenvalues -- -14.52419 -10.38898 -10.38896 -10.36017 -10.35225 Beta occ. eigenvalues -- -10.35223 -3.78387 -3.77115 -2.42557 -2.42299 Beta occ. eigenvalues -- -2.42294 -2.41157 -2.41026 -2.40931 -1.11177 Beta occ. eigenvalues -- -0.95479 -0.92065 -0.78752 -0.78033 -0.68390 Beta occ. eigenvalues -- -0.63702 -0.61732 -0.58642 -0.57454 -0.55953 Beta occ. eigenvalues -- -0.52887 -0.51914 -0.51798 -0.51594 -0.50882 Beta occ. eigenvalues -- -0.50882 -0.49940 -0.49586 -0.49521 -0.49168 Beta occ. eigenvalues -- -0.49157 -0.43768 -0.42877 -0.41582 Beta virt. eigenvalues -- -0.31254 -0.20998 -0.19014 -0.16460 -0.15785 Beta virt. eigenvalues -- -0.15294 -0.09928 -0.09829 -0.09345 -0.06833 Beta virt. eigenvalues -- -0.03274 -0.02796 -0.02256 -0.01524 -0.00119 Beta virt. eigenvalues -- 0.00788 0.01149 0.02572 0.04042 0.05765 Beta virt. eigenvalues -- 0.08221 0.08696 0.10880 0.11770 0.14907 Beta virt. eigenvalues -- 0.16628 0.18039 0.18931 0.21257 0.23052 Beta virt. eigenvalues -- 0.23265 0.23592 0.26466 0.27582 0.27668 Beta virt. eigenvalues -- 0.28878 0.31367 0.32169 0.36394 0.38762 Beta virt. eigenvalues -- 0.39093 0.39391 0.42509 0.44499 0.45544 Beta virt. eigenvalues -- 0.46702 0.47762 0.50600 0.51621 0.52163 Beta virt. eigenvalues -- 0.54725 0.55932 0.64063 0.66724 0.67545 Beta virt. eigenvalues -- 0.74551 0.83093 0.93064 0.93111 0.96326 Beta virt. eigenvalues -- 0.97840 1.01627 1.06395 1.06512 1.12734 Beta virt. eigenvalues -- 1.26328 1.37947 1.54020 1.97672 Alpha Molecular Orbital 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106 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 6PX 0.00035 97 6PY 0.00000 0.00015 98 6PZ 0.00000 0.00000 0.00261 99 7D 0 0.00000 0.00000 0.00000 1.49297 100 7D+1 0.00000 0.00000 0.00000 0.00000 1.51731 101 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 102 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 104 8D 0 0.00000 0.00000 0.00000 0.17400 0.00000 105 8D+1 0.00000 0.00000 0.00000 0.00000 0.17818 106 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 7D-1 1.51773 102 7D+2 0.00000 1.52613 103 7D-2 0.00000 0.00000 1.52613 104 8D 0 0.00000 0.00000 0.00000 0.11321 105 8D+1 0.00000 0.00000 0.00000 0.00000 0.11674 106 8D-1 0.17834 0.00000 0.00000 0.00000 0.00000 107 8D+2 0.00000 0.17862 0.00000 0.00000 0.00000 108 8D-2 0.00000 0.00000 0.17862 0.00000 0.00000 106 107 108 106 8D-1 0.11692 107 8D+2 0.00000 0.11650 108 8D-2 0.00000 0.00000 0.11650 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 C 1S 1.99812 0.99906 0.99906 0.00000 2 2S 0.76154 0.38069 0.38085 -0.00017 3 3S 0.47611 0.23790 0.23821 -0.00031 4 4PX 0.90043 0.45037 0.45006 0.00031 5 4PY 0.73794 0.36833 0.36960 -0.00127 6 4PZ 0.93999 0.46999 0.47000 -0.00002 7 5PX 0.09349 0.04655 0.04694 -0.00039 8 5PY 0.20678 0.10316 0.10362 -0.00046 9 5PZ 0.02900 0.01504 0.01397 0.00107 10 2 C 1S 1.99818 0.99909 0.99909 0.00000 11 2S 0.75095 0.37555 0.37540 0.00015 12 3S 0.52133 0.26074 0.26060 0.00014 13 4PX 0.96230 0.48117 0.48112 0.00005 14 4PY 0.73592 0.36828 0.36764 0.00064 15 4PZ 0.92201 0.46140 0.46062 0.00078 16 5PX 0.07566 0.03781 0.03785 -0.00003 17 5PY 0.22701 0.11363 0.11338 0.00024 18 5PZ -0.02906 -0.01452 -0.01454 0.00002 19 3 C 1S 1.99818 0.99909 0.99909 0.00000 20 2S 0.75970 0.37983 0.37987 -0.00005 21 3S 0.51247 0.25615 0.25631 -0.00016 22 4PX 0.92382 0.46186 0.46196 -0.00010 23 4PY 0.68676 0.34280 0.34396 -0.00116 24 4PZ 0.97813 0.48903 0.48910 -0.00007 25 5PX -0.06389 -0.03198 -0.03191 -0.00007 26 5PY 0.20905 0.10435 0.10470 -0.00035 27 5PZ 0.14045 0.07020 0.07025 -0.00004 28 4 C 1S 1.99818 0.99909 0.99909 0.00000 29 2S 0.75100 0.37558 0.37542 0.00015 30 3S 0.52099 0.26056 0.26043 0.00014 31 4PX 0.96454 0.48230 0.48224 0.00005 32 4PY 0.73594 0.36829 0.36765 0.00064 33 4PZ 0.91968 0.46023 0.45945 0.00078 34 5PX 0.08634 0.04316 0.04319 -0.00003 35 5PY 0.22709 0.11367 0.11342 0.00024 36 5PZ -0.03999 -0.01999 -0.02001 0.00002 37 5 C 1S 1.99812 0.99906 0.99906 0.00000 38 2S 0.76155 0.38069 0.38086 -0.00017 39 3S 0.47652 0.23810 0.23841 -0.00031 40 4PX 0.89386 0.44709 0.44677 0.00032 41 4PY 0.73777 0.36825 0.36952 -0.00127 42 4PZ 0.94663 0.47329 0.47334 -0.00005 43 5PX 0.08879 0.04422 0.04457 -0.00035 44 5PY 0.20654 0.10304 0.10350 -0.00046 45 5PZ 0.03579 0.01839 0.01741 0.00098 46 6 N 1S 1.99872 0.99936 0.99936 0.00000 47 2S 0.84982 0.42676 0.42306 0.00370 48 3S 0.75035 0.37645 0.37390 0.00254 49 4PX 0.97192 0.48641 0.48551 0.00091 50 4PY 0.91413 0.45844 0.45570 0.00274 51 4PZ 1.10329 0.56107 0.54221 0.01886 52 5PX -0.05319 -0.02680 -0.02639 -0.00042 53 5PY 0.36856 0.18433 0.18422 0.00011 54 5PZ 0.35991 0.17887 0.18104 -0.00217 55 7 H 1S 0.51624 0.25815 0.25809 0.00006 56 2S 0.21261 0.10634 0.10627 0.00007 57 8 H 1S 0.52177 0.26096 0.26081 0.00015 58 2S 0.22602 0.11334 0.11268 0.00067 59 9 H 1S 0.51496 0.25755 0.25742 0.00013 60 2S 0.22272 0.11141 0.11131 0.00010 61 10 H 1S 0.51497 0.25755 0.25742 0.00013 62 2S 0.22276 0.11143 0.11133 0.00010 63 11 H 1S 0.52170 0.26092 0.26078 0.00015 64 2S 0.22565 0.11316 0.11249 0.00067 65 12 Ag 1S 1.98842 0.99419 0.99424 -0.00005 66 2S 0.46506 0.32607 0.13899 0.18707 67 3S 0.04885 0.03012 0.01873 0.01139 68 4PX 1.99778 0.99884 0.99894 -0.00010 69 4PY 1.99792 0.99891 0.99901 -0.00010 70 4PZ 1.99947 0.99987 0.99960 0.00027 71 5PX 0.01564 0.00834 0.00730 0.00104 72 5PY 0.01741 0.00926 0.00815 0.00111 73 5PZ 0.17957 0.14266 0.03691 0.10574 74 6PX 0.00473 0.00233 0.00240 -0.00007 75 6PY 0.00223 0.00106 0.00116 -0.00010 76 6PZ -0.04123 -0.03511 -0.00612 -0.02899 77 7D 0 1.64791 0.82022 0.82769 -0.00747 78 7D+1 1.69181 0.84342 0.84839 -0.00497 79 7D-1 1.69225 0.84361 0.84864 -0.00504 80 7D+2 1.70309 0.85033 0.85276 -0.00243 81 7D-2 1.70301 0.85028 0.85274 -0.00246 82 8D 0 0.29660 0.15092 0.14568 0.00525 83 8D+1 0.30032 0.15227 0.14805 0.00422 84 8D-1 0.29636 0.15019 0.14617 0.00402 85 8D+2 0.29637 0.14943 0.14694 0.00249 86 8D-2 0.29641 0.14944 0.14697 0.00246 87 13 Ag 1S 1.99134 0.99564 0.99570 -0.00007 88 2S 0.48877 0.47888 0.00989 0.46899 89 3S 0.18924 0.18868 0.00056 0.18812 90 4PX 1.99784 0.99878 0.99907 -0.00029 91 4PY 1.99785 0.99878 0.99907 -0.00029 92 4PZ 1.99760 0.99880 0.99880 0.00000 93 5PX 0.00801 0.00462 0.00339 0.00123 94 5PY 0.00827 0.00477 0.00350 0.00127 95 5PZ 0.03510 0.03257 0.00253 0.03005 96 6PX -0.00107 -0.00061 -0.00046 -0.00014 97 6PY -0.00069 -0.00041 -0.00028 -0.00014 98 6PZ 0.00297 0.00373 -0.00076 0.00449 99 7D 0 1.67277 0.83714 0.83563 0.00151 100 7D+1 1.69658 0.84481 0.85178 -0.00697 101 7D-1 1.69702 0.84504 0.85198 -0.00694 102 7D+2 1.70476 0.84913 0.85563 -0.00649 103 7D-2 1.70476 0.84913 0.85563 -0.00649 104 8D 0 0.29692 0.15092 0.14600 0.00492 105 8D+1 0.29835 0.15243 0.14592 0.00651 106 8D-1 0.29847 0.15250 0.14597 0.00653 107 8D+2 0.29525 0.15087 0.14438 0.00650 108 8D-2 0.29525 0.15087 0.14438 0.00650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204359 0.478764 -0.071500 -0.023582 -0.163105 0.406535 2 C 0.478764 5.012565 0.517028 -0.049451 -0.023439 -0.045552 3 C -0.071500 0.517028 4.976324 0.517092 -0.071622 -0.031441 4 C -0.023582 -0.049451 0.517092 5.011465 0.479169 -0.045477 5 C -0.163105 -0.023439 -0.071622 0.479169 5.204316 0.408447 6 N 0.406535 -0.045552 -0.031441 -0.045477 0.408447 6.477954 7 H 0.004338 -0.025385 0.332695 -0.025362 0.004349 -0.000191 8 H 0.333396 -0.029373 0.005496 -0.000625 0.003497 -0.027717 9 H -0.021970 0.324660 -0.015860 0.004009 0.000670 0.003228 10 H 0.000675 0.004013 -0.015818 0.324676 -0.022089 0.003240 11 H 0.003532 -0.000628 0.005489 -0.029223 0.333248 -0.027531 12 Ag -0.008764 0.001148 -0.003152 0.001122 -0.008631 0.145855 13 Ag 0.000730 -0.000048 -0.000049 -0.000049 0.000748 -0.003849 7 8 9 10 11 12 1 C 0.004338 0.333396 -0.021970 0.000675 0.003532 -0.008764 2 C -0.025385 -0.029373 0.324660 0.004013 -0.000628 0.001148 3 C 0.332695 0.005496 -0.015860 -0.015818 0.005489 -0.003152 4 C -0.025362 -0.000625 0.004009 0.324676 -0.029223 0.001122 5 C 0.004349 0.003497 0.000670 -0.022089 0.333248 -0.008631 6 N -0.000191 -0.027717 0.003228 0.003240 -0.027531 0.145855 7 H 0.442198 -0.000058 -0.001945 -0.001943 -0.000058 0.000221 8 H -0.000058 0.462053 0.000335 0.000002 -0.000117 0.000685 9 H -0.001945 0.000335 0.443864 -0.000081 0.000002 0.000738 10 H -0.001943 0.000002 -0.000081 0.443952 0.000337 0.000730 11 H -0.000058 -0.000117 0.000002 0.000337 0.461469 0.000637 12 Ag 0.000221 0.000685 0.000738 0.000730 0.000637 18.329592 13 Ag -0.000006 0.000214 0.000034 0.000033 0.000195 0.139824 13 1 C 0.000730 2 C -0.000048 3 C -0.000049 4 C -0.000049 5 C 0.000748 6 N -0.003849 7 H -0.000006 8 H 0.000214 9 H 0.000034 10 H 0.000033 11 H 0.000195 12 Ag 0.139824 13 Ag 18.537599 Mulliken atomic charges: 1 1 C -0.143408 2 C -0.164303 3 C -0.144683 4 C -0.163762 5 C -0.145559 6 N -0.263502 7 H 0.271148 8 H 0.252211 9 H 0.262318 10 H 0.262273 11 H 0.252649 12 Ag 0.399995 13 Ag 0.324624 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.108803 2 C 0.098015 3 C 0.126465 4 C 0.098511 5 C 0.107090 6 N -0.263502 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.399995 13 Ag 0.324624 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000065 0.000192 0.000169 -0.000119 0.001502 -0.005367 2 C 0.000192 0.001932 -0.000168 0.000019 -0.000112 -0.000070 3 C 0.000169 -0.000168 -0.001898 -0.000171 0.000177 -0.000087 4 C -0.000119 0.000019 -0.000171 0.001907 0.000231 -0.000059 5 C 0.001502 -0.000112 0.000177 0.000231 -0.000109 -0.005202 6 N -0.005367 -0.000070 -0.000087 -0.000059 -0.005202 0.053117 7 H 0.000012 -0.000015 0.000084 -0.000016 0.000011 -0.000007 8 H -0.000240 0.000057 -0.000010 -0.000001 0.000080 -0.000420 9 H -0.000276 0.000162 -0.000030 -0.000006 0.000001 0.000015 10 H 0.000001 -0.000007 -0.000032 0.000160 -0.000274 0.000016 11 H 0.000084 -0.000001 -0.000011 0.000050 -0.000247 -0.000411 12 Ag 0.001745 -0.000014 -0.000020 -0.000018 0.001668 -0.010802 13 Ag 0.000992 0.000015 -0.000010 0.000013 0.000957 -0.004443 7 8 9 10 11 12 1 C 0.000012 -0.000240 -0.000276 0.000001 0.000084 0.001745 2 C -0.000015 0.000057 0.000162 -0.000007 -0.000001 -0.000014 3 C 0.000084 -0.000010 -0.000030 -0.000032 -0.000011 -0.000020 4 C -0.000016 -0.000001 -0.000006 0.000160 0.000050 -0.000018 5 C 0.000011 0.000080 0.000001 -0.000274 -0.000247 0.001668 6 N -0.000007 -0.000420 0.000015 0.000016 -0.000411 -0.010802 7 H 0.000103 0.000000 -0.000008 -0.000009 0.000000 -0.000027 8 H 0.000000 0.000677 0.000021 0.000000 0.000001 0.000446 9 H -0.000008 0.000021 0.000256 0.000000 0.000000 0.000088 10 H -0.000009 0.000000 0.000000 0.000256 0.000021 0.000089 11 H 0.000000 0.000001 0.000000 0.000021 0.000684 0.000444 12 Ag -0.000027 0.000446 0.000088 0.000089 0.000444 0.146241 13 Ag -0.000001 0.000202 0.000008 0.000008 0.000204 0.133454 13 1 C 0.000992 2 C 0.000015 3 C -0.000010 4 C 0.000013 5 C 0.000957 6 N -0.004443 7 H -0.000001 8 H 0.000202 9 H 0.000008 10 H 0.000008 11 H 0.000204 12 Ag 0.133454 13 Ag 0.567394 Mulliken atomic spin densities: 1 1 C -0.001239 2 C 0.001990 3 C -0.002008 4 C 0.001990 5 C -0.001317 6 N 0.026280 7 H 0.000126 8 H 0.000813 9 H 0.000231 10 H 0.000229 11 H 0.000818 12 Ag 0.273295 13 Ag 0.698792 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 3688.1814 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3565 Y= 0.0001 Z= -11.5165 Tot= 12.7012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5832 YY= -73.2978 ZZ= 18.7250 XY= 0.0001 XZ= -11.5597 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1978 YY= -36.9124 ZZ= 55.1103 XY= 0.0001 XZ= -11.5597 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -196.3617 YYY= -0.0024 ZZZ= -53.0892 XYY= -82.8914 XXY= -0.0007 XXZ= 125.9248 XZZ= 14.1157 YZZ= 0.0014 YYZ= 129.0368 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -710.3352 YYYY= -78.3495 ZZZZ= -1870.4487 XXXY= -0.0024 XXXZ= 416.4238 YYYX= -0.0026 YYYZ= 0.0108 ZZZX= -49.5550 ZZZY= -0.0030 XXYY= -164.5795 XXZZ= -823.9811 YYZZ= -821.9785 XXYZ= 0.0031 YYXZ= 132.5409 ZZXY= 0.0014 N-N= 4.603505964303D+02 E-N=-2.110530422324D+03 KE= 3.548139706427D+02 Orbital energies and kinetic energies (alpha): 1 2 35 O -0.49285 3.23922 36 O -0.49285 3.45680 37 O -0.43812 1.42345 38 O -0.43179 2.29433 39 O -0.41576 1.16479 40 O -0.37842 0.51199 41 V -0.22199 0.63958 42 V -0.19108 1.47033 43 V -0.16972 0.29270 44 V -0.16465 0.50866 45 V -0.16452 1.27249 Orbital energies and kinetic energies (beta): 1 2 35 O -0.49168 3.24844 36 O -0.49157 3.47011 37 O -0.43768 1.43204 38 O -0.42877 2.29725 39 O -0.41582 1.16494 40 V -0.31254 0.47955 41 V -0.20998 0.62934 42 V -0.19014 1.52362 43 V -0.16460 1.38704 44 V -0.15785 0.26778 45 V -0.15294 0.31198 Total kinetic energy from orbitals= 3.548139706427D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00102 -1.14840 -0.40978 -0.38306 2 C(13) 0.00065 0.73201 0.26120 0.24417 3 C(13) -0.00027 -0.30290 -0.10808 -0.10103 4 C(13) 0.00065 0.73334 0.26167 0.24462 5 C(13) -0.00102 -1.15156 -0.41091 -0.38412 6 N(14) 0.03908 12.62792 4.50595 4.21222 7 H(1) 0.00005 0.21001 0.07494 0.07005 8 H(1) 0.00011 0.50399 0.17984 0.16811 9 H(1) 0.00012 0.53663 0.19148 0.17900 10 H(1) 0.00012 0.53133 0.18959 0.17723 11 H(1) 0.00012 0.51450 0.18359 0.17162 12 Ag(107 0.00005 -0.00972 -0.00347 -0.00324 13 Ag(107 0.00015 -0.02781 -0.00992 -0.00927 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001970 -0.005089 0.003119 2 Atom -0.001814 -0.000499 0.002313 3 Atom 0.000423 -0.002517 0.002094 4 Atom -0.001728 -0.000498 0.002226 5 Atom 0.002282 -0.005074 0.002792 6 Atom -0.035754 -0.026051 0.061805 7 Atom -0.000214 -0.000349 0.000562 8 Atom -0.000117 -0.001773 0.001890 9 Atom -0.000183 -0.000560 0.000743 10 Atom -0.000124 -0.000560 0.000684 11 Atom 0.000079 -0.001772 0.001693 12 Atom -0.009894 -0.013137 0.023030 13 Atom -0.038425 -0.038661 0.077086 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.003325 0.000000 2 Atom 0.000000 -0.000720 0.000000 3 Atom 0.000000 0.000044 0.000000 4 Atom 0.000000 0.000928 0.000000 5 Atom 0.000000 0.003348 0.000000 6 Atom 0.000000 0.002503 0.000000 7 Atom 0.000000 0.000020 0.000000 8 Atom 0.000000 -0.001791 0.000000 9 Atom 0.000000 -0.000544 0.000000 10 Atom 0.000000 0.000589 0.000000 11 Atom 0.000000 0.001889 0.000000 12 Atom 0.000000 0.000169 0.000000 13 Atom 0.000000 0.002202 -0.000001 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -0.683 -0.244 -0.228 0.0000 1.0000 0.0000 1 C(13) Bbb -0.0008 -0.111 -0.040 -0.037 0.7649 0.0000 0.6441 Bcc 0.0059 0.794 0.283 0.265 -0.6441 0.0000 0.7649 Baa -0.0019 -0.260 -0.093 -0.087 0.9859 0.0000 0.1671 2 C(13) Bbb -0.0005 -0.067 -0.024 -0.022 0.0000 1.0000 0.0000 Bcc 0.0024 0.327 0.117 0.109 -0.1671 0.0000 0.9859 Baa -0.0025 -0.338 -0.121 -0.113 0.0000 1.0000 0.0000 3 C(13) Bbb 0.0004 0.057 0.020 0.019 0.9997 0.0000 -0.0260 Bcc 0.0021 0.281 0.100 0.094 0.0260 0.0000 0.9997 Baa -0.0019 -0.260 -0.093 -0.087 0.9760 0.0000 -0.2177 4 C(13) Bbb -0.0005 -0.067 -0.024 -0.022 0.0000 1.0000 0.0000 Bcc 0.0024 0.326 0.116 0.109 0.2177 0.0000 0.9760 Baa -0.0051 -0.681 -0.243 -0.227 0.0000 1.0000 0.0000 5 C(13) Bbb -0.0008 -0.110 -0.039 -0.037 0.7334 0.0000 -0.6798 Bcc 0.0059 0.791 0.282 0.264 0.6798 0.0000 0.7334 Baa -0.0358 -1.381 -0.493 -0.461 0.9997 0.0000 -0.0256 6 N(14) Bbb -0.0261 -1.005 -0.359 -0.335 0.0000 1.0000 0.0000 Bcc 0.0619 2.386 0.851 0.796 0.0256 0.0000 0.9997 Baa -0.0003 -0.186 -0.066 -0.062 0.0000 1.0000 0.0000 7 H(1) Bbb -0.0002 -0.114 -0.041 -0.038 0.9997 0.0000 -0.0262 Bcc 0.0006 0.300 0.107 0.100 0.0262 0.0000 0.9997 Baa -0.0018 -0.946 -0.338 -0.316 0.0000 1.0000 0.0000 8 H(1) Bbb -0.0012 -0.623 -0.222 -0.208 0.8628 0.0000 0.5056 Bcc 0.0029 1.569 0.560 0.523 -0.5056 0.0000 0.8628 Baa -0.0006 -0.299 -0.107 -0.100 0.0000 1.0000 0.0000 9 H(1) Bbb -0.0004 -0.232 -0.083 -0.077 0.9078 0.0000 0.4195 Bcc 0.0010 0.530 0.189 0.177 -0.4195 0.0000 0.9078 Baa -0.0006 -0.299 -0.107 -0.100 0.0000 1.0000 0.0000 10 H(1) Bbb -0.0004 -0.232 -0.083 -0.077 0.8847 0.0000 -0.4662 Bcc 0.0010 0.530 0.189 0.177 0.4662 0.0000 0.8847 Baa -0.0018 -0.945 -0.337 -0.315 0.0000 1.0000 0.0000 11 H(1) Bbb -0.0012 -0.623 -0.222 -0.208 0.8345 0.0000 -0.5511 Bcc 0.0029 1.569 0.560 0.523 0.5511 0.0000 0.8345 Baa -0.0131 0.285 0.102 0.095 0.0000 1.0000 0.0000 12 Ag(107 Bbb -0.0099 0.215 0.077 0.072 1.0000 0.0000 -0.0051 Bcc 0.0230 -0.500 -0.178 -0.167 0.0051 0.0000 1.0000 Baa -0.0387 0.839 0.299 0.280 0.0000 1.0000 0.0000 13 Ag(107 Bbb -0.0385 0.835 0.298 0.278 0.9998 0.0000 -0.0191 Bcc 0.0771 -1.673 -0.597 -0.558 0.0191 0.0000 0.9998 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 07:20:00 2008, MaxMem= 6291456 cpu: 2.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7830. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jun 3 07:20:12 2008, MaxMem= 6291456 cpu: 3.9 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 3 07:20:12 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jun 3 07:20:45 2008, MaxMem= 6291456 cpu: 32.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.10739050D+00 2.70525960D-05-4.53093469D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000403 -0.000000002 0.000005343 2 6 0.000005867 -0.000000001 0.000005170 3 6 0.000008875 -0.000000004 -0.000000238 4 6 0.000005566 -0.000000002 -0.000005462 5 6 -0.000000610 0.000000000 -0.000005328 6 7 -0.000003628 -0.000000002 0.000000093 7 1 0.000013784 -0.000000003 -0.000000361 8 1 -0.000002863 0.000000003 0.000009415 9 1 0.000008316 -0.000000002 0.000009464 10 1 0.000007799 -0.000000002 -0.000009875 11 1 -0.000003341 0.000000003 -0.000009249 12 47 -0.000013466 0.000000012 0.000000389 13 47 -0.000025895 0.000000000 0.000000639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025895 RMS 0.000006840 Leave Link 716 at Tue Jun 3 07:20:45 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000082 RMS 0.000000021 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01986 0.02004 0.02022 0.02029 0.02066 Eigenvalues --- 0.02098 0.02106 0.02128 0.02147 0.07134 Eigenvalues --- 0.10839 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.23496 0.25000 Eigenvalues --- 0.25000 0.25000 0.35301 0.35417 0.35418 Eigenvalues --- 0.35443 0.35446 0.41244 0.41876 0.44585 Eigenvalues --- 0.45301 0.49953 0.512521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R2 2.58070 0.00000 0.00000 0.00000 0.00000 2.58070 R3 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R4 2.66029 0.00000 0.00000 0.00000 0.00000 2.66029 R5 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R6 2.66031 0.00000 0.00000 0.00000 0.00000 2.66031 R7 2.05190 0.00000 0.00000 0.00000 0.00000 2.05190 R8 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R9 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R10 2.58039 0.00000 0.00000 0.00000 0.00000 2.58039 R11 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R12 4.17463 0.00000 0.00000 0.00000 0.00000 4.17463 R13 5.26856 0.00000 0.00000 0.00000 0.00000 5.26856 A1 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A2 2.11019 0.00000 0.00000 0.00000 0.00000 2.11019 A3 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 A4 2.07787 0.00000 0.00000 0.00000 0.00000 2.07787 A5 2.08749 0.00000 0.00000 0.00000 0.00000 2.08749 A6 2.11783 0.00000 0.00000 0.00000 0.00000 2.11783 A7 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A8 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A9 2.10346 0.00000 0.00000 0.00000 0.00000 2.10346 A10 2.07830 0.00000 0.00000 0.00000 0.00000 2.07830 A11 2.11742 0.00000 0.00000 0.00000 0.00000 2.11742 A12 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A13 2.12730 0.00000 0.00000 0.00000 0.00000 2.12730 A14 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A15 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 A16 2.07879 0.00000 0.00000 0.00000 0.00000 2.07879 A17 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A18 2.10600 0.00000 0.00000 0.00000 0.00000 2.10600 A19 3.13276 0.00000 0.00000 0.00000 0.00000 3.13276 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-3.687510D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4019 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3656 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0846 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4078 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0848 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4078 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0858 -DE/DX = 0.0 ! ! R8 R(4,5) 1.402 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3655 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0846 -DE/DX = 0.0 ! ! R12 R(6,12) 2.2091 -DE/DX = 0.0 ! ! R13 R(12,13) 2.788 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.9122 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.9048 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.183 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.053 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.6044 -DE/DX = 0.0 ! ! A6 A(3,2,9) 121.3426 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.9661 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.5144 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.5195 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0776 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.3192 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.6032 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.8852 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.9279 -DE/DX = 0.0 ! ! A15 A(6,5,11) 117.1869 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.1059 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.2291 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.665 -DE/DX = 0.0 ! ! A19 L(6,12,13,5,-1) 179.4937 -DE/DX = 0.0 ! ! A20 L(6,12,13,5,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9999 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -180.0 -DE/DX = 0.0 ! ! D8 D(8,1,6,12) 0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(9,2,3,7) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.0 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) -180.0 -DE/DX = 0.0 ! ! D16 D(7,3,4,10) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -180.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 179.9999 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 0 0.000 Angstoms. Leave Link 103 at Tue Jun 3 07:20:50 2008, MaxMem= 6291456 cpu: 1.7 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000284 0.000003 -0.000059 2 6 0 0.000240 -0.000001 1.401821 3 6 0 1.231123 -0.000002 2.084999 4 6 0 2.424955 0.000000 1.338943 5 6 0 2.353421 0.000003 -0.061223 6 7 0 1.158687 0.000005 -0.722398 7 1 0 1.259220 -0.000004 3.170452 8 1 0 -0.931113 0.000004 -0.556782 9 1 0 -0.942770 -0.000002 1.938086 10 1 0 3.394285 -0.000001 1.826010 11 1 0 3.254139 0.000005 -0.665400 12 47 0 1.092975 0.000015 -2.930542 13 47 0 1.034673 0.000027 -5.717932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401880 0.000000 3 C 2.421535 1.407766 0.000000 4 C 2.770327 2.425531 1.407777 0.000000 5 C 2.354500 2.770913 2.421946 1.401992 0.000000 6 N 1.365646 2.419568 2.808332 2.419207 1.365482 7 H 3.411523 2.170964 1.085816 2.171028 3.411891 8 H 1.084612 2.168766 3.413835 3.854474 3.321708 9 H 2.155153 1.084826 2.178851 3.420606 3.855141 10 H 3.854559 3.420450 2.178610 1.084819 2.155237 11 H 3.321739 3.855032 3.414278 2.169087 1.084585 12 Ag 3.127770 4.468047 5.017443 4.472435 3.133961 13 Ag 5.810784 7.194508 7.805404 7.192522 5.808395 6 7 8 9 10 6 N 0.000000 7 H 3.894148 0.000000 8 H 2.096352 4.323174 0.000000 9 H 3.390324 2.523387 2.494896 0.000000 10 H 3.390027 2.523098 4.938295 4.338502 0.000000 11 H 2.096227 4.323594 4.186662 4.938845 2.495349 12 Ag 2.209121 6.103258 3.119563 5.277102 5.284015 13 Ag 4.997073 8.891220 5.522842 7.907269 7.904355 11 12 13 11 H 0.000000 12 Ag 3.130734 0.000000 13 Ag 5.518524 2.788000 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag2N(1+,2) Framework group C1[X(C5H5Ag2N)] Deg. of freedom 33 Full point group C1 Rotational constants (GHZ): 5.8164611 0.2602150 0.2490721 Leave Link 202 at Tue Jun 3 07:20:52 2008, MaxMem= 6291456 cpu: 0.9 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.52502 -10.38896 -10.38894 -10.36014 -10.35229 Alpha occ. eigenvalues -- -10.35227 -3.78537 -3.77136 -2.42771 -2.42346 Alpha occ. eigenvalues -- -2.42341 -2.41173 -2.41018 -2.40920 -1.11263 Alpha occ. eigenvalues -- -0.95507 -0.92076 -0.78774 -0.78061 -0.68444 Alpha occ. eigenvalues -- -0.63731 -0.61751 -0.58650 -0.57668 -0.56006 Alpha occ. eigenvalues -- -0.53276 -0.52317 -0.52218 -0.51632 -0.51301 Alpha occ. eigenvalues -- -0.51300 -0.50192 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0.00000 0.00000 0.00000 76 77 78 79 80 76 6PZ 0.00715 77 7D 0 0.00000 1.47475 78 7D+1 0.00000 0.00000 1.51261 79 7D-1 0.00000 0.00000 0.00000 1.51350 80 7D+2 0.00000 0.00000 0.00000 0.00000 1.52410 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 8D 0 0.00000 0.17999 0.00000 0.00000 0.00000 83 8D+1 0.00000 0.00000 0.17667 0.00000 0.00000 84 8D-1 0.00000 0.00000 0.00000 0.17862 0.00000 85 8D+2 0.00000 0.00000 0.00000 0.00000 0.17887 86 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 87 13 Ag 1S -0.00118 0.00000 0.00000 0.00000 0.00000 88 2S -0.01679 0.00258 0.00000 0.00000 0.00000 89 3S -0.01285 0.00089 0.00000 0.00000 0.00000 90 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4PZ 0.00004 -0.00007 0.00000 0.00000 0.00000 93 5PX 0.00000 0.00001 0.00130 0.00000 0.00000 94 5PY 0.00000 0.00000 0.00000 0.00134 0.00000 95 5PZ -0.00025 0.00259 0.00001 0.00000 0.00000 96 6PX 0.00000 0.00000 -0.00006 0.00000 0.00000 97 6PY 0.00000 0.00000 0.00000 -0.00002 0.00000 98 6PZ 0.00053 -0.00006 0.00000 0.00000 0.00000 99 7D 0 -0.00005 -0.00021 0.00000 0.00000 0.00000 100 7D+1 0.00000 0.00000 -0.00005 0.00000 0.00000 101 7D-1 0.00000 0.00000 0.00000 -0.00005 0.00000 102 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 104 8D 0 -0.00009 -0.00040 0.00000 0.00000 0.00000 105 8D+1 0.00000 0.00000 -0.00009 0.00000 0.00000 106 8D-1 0.00000 0.00000 0.00000 -0.00007 0.00000 107 8D+2 0.00000 0.00000 0.00000 0.00000 0.00001 108 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 7D-2 1.52399 82 8D 0 0.00000 0.12318 83 8D+1 0.00000 0.00000 0.11603 84 8D-1 0.00000 0.00000 0.00000 0.11756 85 8D+2 0.00000 0.00000 0.00000 0.00000 0.11698 86 8D-2 0.17889 0.00000 0.00000 0.00000 0.00000 87 13 Ag 1S 0.00000 0.00035 0.00000 0.00000 0.00000 88 2S 0.00000 0.00579 0.00001 0.00000 0.00000 89 3S 0.00000 0.00226 0.00000 0.00000 0.00000 90 4PX 0.00000 0.00000 -0.00008 0.00000 0.00000 91 4PY 0.00000 0.00000 0.00000 -0.00009 0.00000 92 4PZ 0.00000 -0.00047 0.00000 0.00000 0.00000 93 5PX 0.00000 0.00001 0.00273 0.00000 0.00000 94 5PY 0.00000 0.00000 0.00000 0.00285 0.00000 95 5PZ 0.00000 0.00357 0.00001 0.00000 0.00000 96 6PX 0.00000 0.00000 -0.00015 0.00000 0.00000 97 6PY 0.00000 0.00000 0.00000 -0.00005 0.00000 98 6PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 99 7D 0 0.00000 0.00001 0.00000 0.00000 0.00000 100 7D+1 0.00000 0.00000 -0.00015 0.00000 0.00000 101 7D-1 0.00000 0.00000 0.00000 -0.00014 0.00000 102 7D+2 0.00000 0.00000 0.00000 0.00000 0.00001 103 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 104 8D 0 0.00000 0.00078 0.00001 0.00000 0.00000 105 8D+1 0.00000 0.00000 0.00077 0.00000 0.00000 106 8D-1 0.00000 0.00000 0.00000 0.00087 0.00000 107 8D+2 0.00000 0.00000 0.00000 0.00000 0.00012 108 8D-2 0.00001 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 8D-2 0.11698 87 13 Ag 1S 0.00000 1.98395 88 2S 0.00000 -0.00056 0.31635 89 3S 0.00000 0.00582 0.09663 0.07373 90 4PX 0.00000 0.00000 0.00000 0.00000 1.99596 91 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 5PX 0.00000 0.00000 0.00000 0.00000 0.00214 94 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 6PX 0.00000 0.00000 0.00000 0.00000 -0.00017 97 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 98 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 100 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 102 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-2 0.00001 0.00000 0.00000 0.00000 0.00000 104 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-2 0.00012 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4PY 1.99598 92 4PZ 0.00000 1.99913 93 5PX 0.00000 0.00000 0.00174 94 5PY 0.00213 0.00000 0.00000 0.00182 95 5PZ 0.00000 0.00029 0.00000 0.00000 0.01401 96 6PX 0.00000 0.00000 -0.00014 0.00000 0.00000 97 6PY -0.00018 0.00000 0.00000 -0.00008 0.00000 98 6PZ 0.00000 -0.00020 0.00000 0.00000 0.00237 99 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 100 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 102 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 104 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 6PX 0.00035 97 6PY 0.00000 0.00015 98 6PZ 0.00000 0.00000 0.00261 99 7D 0 0.00000 0.00000 0.00000 1.49297 100 7D+1 0.00000 0.00000 0.00000 0.00000 1.51731 101 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 102 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 103 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 104 8D 0 0.00000 0.00000 0.00000 0.17400 0.00000 105 8D+1 0.00000 0.00000 0.00000 0.00000 0.17818 106 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 7D-1 1.51773 102 7D+2 0.00000 1.52613 103 7D-2 0.00000 0.00000 1.52613 104 8D 0 0.00000 0.00000 0.00000 0.11321 105 8D+1 0.00000 0.00000 0.00000 0.00000 0.11674 106 8D-1 0.17834 0.00000 0.00000 0.00000 0.00000 107 8D+2 0.00000 0.17862 0.00000 0.00000 0.00000 108 8D-2 0.00000 0.00000 0.17862 0.00000 0.00000 106 107 108 106 8D-1 0.11692 107 8D+2 0.00000 0.11650 108 8D-2 0.00000 0.00000 0.11650 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 C 1S 1.99812 0.99906 0.99906 0.00000 2 2S 0.76154 0.38069 0.38085 -0.00017 3 3S 0.47611 0.23790 0.23821 -0.00031 4 4PX 0.90043 0.45037 0.45006 0.00031 5 4PY 0.73794 0.36833 0.36960 -0.00127 6 4PZ 0.93999 0.46999 0.47000 -0.00002 7 5PX 0.09349 0.04655 0.04694 -0.00039 8 5PY 0.20678 0.10316 0.10362 -0.00046 9 5PZ 0.02900 0.01504 0.01397 0.00107 10 2 C 1S 1.99818 0.99909 0.99909 0.00000 11 2S 0.75095 0.37555 0.37540 0.00015 12 3S 0.52133 0.26074 0.26060 0.00014 13 4PX 0.96230 0.48117 0.48112 0.00005 14 4PY 0.73592 0.36828 0.36764 0.00064 15 4PZ 0.92201 0.46140 0.46062 0.00078 16 5PX 0.07566 0.03781 0.03785 -0.00003 17 5PY 0.22701 0.11363 0.11338 0.00024 18 5PZ -0.02906 -0.01452 -0.01454 0.00002 19 3 C 1S 1.99818 0.99909 0.99909 0.00000 20 2S 0.75970 0.37983 0.37987 -0.00005 21 3S 0.51247 0.25615 0.25631 -0.00016 22 4PX 0.92382 0.46186 0.46196 -0.00010 23 4PY 0.68676 0.34280 0.34396 -0.00116 24 4PZ 0.97813 0.48903 0.48910 -0.00007 25 5PX -0.06389 -0.03198 -0.03191 -0.00007 26 5PY 0.20905 0.10435 0.10470 -0.00035 27 5PZ 0.14045 0.07020 0.07025 -0.00004 28 4 C 1S 1.99818 0.99909 0.99909 0.00000 29 2S 0.75100 0.37558 0.37542 0.00015 30 3S 0.52099 0.26056 0.26043 0.00014 31 4PX 0.96454 0.48230 0.48224 0.00005 32 4PY 0.73594 0.36829 0.36765 0.00064 33 4PZ 0.91968 0.46023 0.45945 0.00078 34 5PX 0.08634 0.04316 0.04319 -0.00003 35 5PY 0.22709 0.11367 0.11342 0.00024 36 5PZ -0.03999 -0.01999 -0.02001 0.00002 37 5 C 1S 1.99812 0.99906 0.99906 0.00000 38 2S 0.76155 0.38069 0.38086 -0.00017 39 3S 0.47652 0.23810 0.23841 -0.00031 40 4PX 0.89386 0.44709 0.44677 0.00032 41 4PY 0.73777 0.36825 0.36952 -0.00127 42 4PZ 0.94663 0.47329 0.47334 -0.00005 43 5PX 0.08879 0.04422 0.04457 -0.00035 44 5PY 0.20654 0.10304 0.10350 -0.00046 45 5PZ 0.03579 0.01839 0.01741 0.00098 46 6 N 1S 1.99872 0.99936 0.99936 0.00000 47 2S 0.84982 0.42676 0.42306 0.00370 48 3S 0.75035 0.37645 0.37390 0.00254 49 4PX 0.97192 0.48641 0.48551 0.00091 50 4PY 0.91413 0.45844 0.45570 0.00274 51 4PZ 1.10329 0.56107 0.54221 0.01886 52 5PX -0.05319 -0.02680 -0.02639 -0.00042 53 5PY 0.36856 0.18433 0.18422 0.00011 54 5PZ 0.35991 0.17887 0.18104 -0.00217 55 7 H 1S 0.51624 0.25815 0.25809 0.00006 56 2S 0.21261 0.10634 0.10627 0.00007 57 8 H 1S 0.52177 0.26096 0.26081 0.00015 58 2S 0.22602 0.11334 0.11268 0.00067 59 9 H 1S 0.51496 0.25755 0.25742 0.00013 60 2S 0.22272 0.11141 0.11131 0.00010 61 10 H 1S 0.51497 0.25755 0.25742 0.00013 62 2S 0.22276 0.11143 0.11133 0.00010 63 11 H 1S 0.52170 0.26092 0.26078 0.00015 64 2S 0.22565 0.11316 0.11249 0.00067 65 12 Ag 1S 1.98842 0.99419 0.99424 -0.00005 66 2S 0.46506 0.32607 0.13899 0.18707 67 3S 0.04885 0.03012 0.01873 0.01139 68 4PX 1.99778 0.99884 0.99894 -0.00010 69 4PY 1.99792 0.99891 0.99901 -0.00010 70 4PZ 1.99947 0.99987 0.99960 0.00027 71 5PX 0.01564 0.00834 0.00730 0.00104 72 5PY 0.01741 0.00926 0.00815 0.00111 73 5PZ 0.17957 0.14266 0.03691 0.10574 74 6PX 0.00473 0.00233 0.00240 -0.00007 75 6PY 0.00223 0.00106 0.00116 -0.00010 76 6PZ -0.04123 -0.03511 -0.00612 -0.02899 77 7D 0 1.64791 0.82022 0.82769 -0.00747 78 7D+1 1.69181 0.84342 0.84839 -0.00497 79 7D-1 1.69225 0.84361 0.84864 -0.00504 80 7D+2 1.70309 0.85033 0.85276 -0.00243 81 7D-2 1.70301 0.85028 0.85274 -0.00246 82 8D 0 0.29660 0.15092 0.14568 0.00525 83 8D+1 0.30032 0.15227 0.14805 0.00422 84 8D-1 0.29636 0.15019 0.14617 0.00402 85 8D+2 0.29637 0.14943 0.14694 0.00249 86 8D-2 0.29641 0.14944 0.14697 0.00246 87 13 Ag 1S 1.99134 0.99564 0.99570 -0.00007 88 2S 0.48877 0.47888 0.00989 0.46899 89 3S 0.18924 0.18868 0.00056 0.18812 90 4PX 1.99784 0.99878 0.99907 -0.00029 91 4PY 1.99785 0.99878 0.99907 -0.00029 92 4PZ 1.99760 0.99880 0.99880 0.00000 93 5PX 0.00801 0.00462 0.00339 0.00123 94 5PY 0.00827 0.00477 0.00350 0.00127 95 5PZ 0.03510 0.03257 0.00253 0.03005 96 6PX -0.00107 -0.00061 -0.00046 -0.00014 97 6PY -0.00069 -0.00041 -0.00028 -0.00014 98 6PZ 0.00297 0.00373 -0.00076 0.00449 99 7D 0 1.67277 0.83714 0.83563 0.00151 100 7D+1 1.69658 0.84481 0.85178 -0.00697 101 7D-1 1.69702 0.84504 0.85198 -0.00694 102 7D+2 1.70476 0.84913 0.85563 -0.00649 103 7D-2 1.70476 0.84913 0.85563 -0.00649 104 8D 0 0.29692 0.15092 0.14600 0.00492 105 8D+1 0.29835 0.15243 0.14592 0.00651 106 8D-1 0.29847 0.15250 0.14597 0.00653 107 8D+2 0.29525 0.15087 0.14438 0.00650 108 8D-2 0.29525 0.15087 0.14438 0.00650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204359 0.478764 -0.071500 -0.023582 -0.163105 0.406535 2 C 0.478764 5.012565 0.517028 -0.049451 -0.023439 -0.045552 3 C -0.071500 0.517028 4.976324 0.517092 -0.071622 -0.031441 4 C -0.023582 -0.049451 0.517092 5.011465 0.479169 -0.045477 5 C -0.163105 -0.023439 -0.071622 0.479169 5.204316 0.408447 6 N 0.406535 -0.045552 -0.031441 -0.045477 0.408447 6.477954 7 H 0.004338 -0.025385 0.332695 -0.025362 0.004349 -0.000191 8 H 0.333396 -0.029373 0.005496 -0.000625 0.003497 -0.027717 9 H -0.021970 0.324660 -0.015860 0.004009 0.000670 0.003228 10 H 0.000675 0.004013 -0.015818 0.324676 -0.022089 0.003240 11 H 0.003532 -0.000628 0.005489 -0.029223 0.333248 -0.027531 12 Ag -0.008764 0.001148 -0.003152 0.001122 -0.008631 0.145855 13 Ag 0.000730 -0.000048 -0.000049 -0.000049 0.000748 -0.003849 7 8 9 10 11 12 1 C 0.004338 0.333396 -0.021970 0.000675 0.003532 -0.008764 2 C -0.025385 -0.029373 0.324660 0.004013 -0.000628 0.001148 3 C 0.332695 0.005496 -0.015860 -0.015818 0.005489 -0.003152 4 C -0.025362 -0.000625 0.004009 0.324676 -0.029223 0.001122 5 C 0.004349 0.003497 0.000670 -0.022089 0.333248 -0.008631 6 N -0.000191 -0.027717 0.003228 0.003240 -0.027531 0.145855 7 H 0.442198 -0.000058 -0.001945 -0.001943 -0.000058 0.000221 8 H -0.000058 0.462053 0.000335 0.000002 -0.000117 0.000685 9 H -0.001945 0.000335 0.443864 -0.000081 0.000002 0.000738 10 H -0.001943 0.000002 -0.000081 0.443952 0.000337 0.000730 11 H -0.000058 -0.000117 0.000002 0.000337 0.461469 0.000637 12 Ag 0.000221 0.000685 0.000738 0.000730 0.000637 18.329592 13 Ag -0.000006 0.000214 0.000034 0.000033 0.000195 0.139824 13 1 C 0.000730 2 C -0.000048 3 C -0.000049 4 C -0.000049 5 C 0.000748 6 N -0.003849 7 H -0.000006 8 H 0.000214 9 H 0.000034 10 H 0.000033 11 H 0.000195 12 Ag 0.139824 13 Ag 18.537599 Mulliken atomic charges: 1 1 C -0.143408 2 C -0.164303 3 C -0.144683 4 C -0.163762 5 C -0.145559 6 N -0.263502 7 H 0.271148 8 H 0.252211 9 H 0.262318 10 H 0.262273 11 H 0.252649 12 Ag 0.399995 13 Ag 0.324624 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.108803 2 C 0.098015 3 C 0.126465 4 C 0.098511 5 C 0.107090 6 N -0.263502 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.399995 13 Ag 0.324624 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000065 0.000192 0.000169 -0.000119 0.001502 -0.005367 2 C 0.000192 0.001932 -0.000168 0.000019 -0.000112 -0.000070 3 C 0.000169 -0.000168 -0.001898 -0.000171 0.000177 -0.000087 4 C -0.000119 0.000019 -0.000171 0.001907 0.000231 -0.000059 5 C 0.001502 -0.000112 0.000177 0.000231 -0.000109 -0.005202 6 N -0.005367 -0.000070 -0.000087 -0.000059 -0.005202 0.053117 7 H 0.000012 -0.000015 0.000084 -0.000016 0.000011 -0.000007 8 H -0.000240 0.000057 -0.000010 -0.000001 0.000080 -0.000420 9 H -0.000276 0.000162 -0.000030 -0.000006 0.000001 0.000015 10 H 0.000001 -0.000007 -0.000032 0.000160 -0.000274 0.000016 11 H 0.000084 -0.000001 -0.000011 0.000050 -0.000247 -0.000411 12 Ag 0.001745 -0.000014 -0.000020 -0.000018 0.001668 -0.010802 13 Ag 0.000992 0.000015 -0.000010 0.000013 0.000957 -0.004443 7 8 9 10 11 12 1 C 0.000012 -0.000240 -0.000276 0.000001 0.000084 0.001745 2 C -0.000015 0.000057 0.000162 -0.000007 -0.000001 -0.000014 3 C 0.000084 -0.000010 -0.000030 -0.000032 -0.000011 -0.000020 4 C -0.000016 -0.000001 -0.000006 0.000160 0.000050 -0.000018 5 C 0.000011 0.000080 0.000001 -0.000274 -0.000247 0.001668 6 N -0.000007 -0.000420 0.000015 0.000016 -0.000411 -0.010802 7 H 0.000103 0.000000 -0.000008 -0.000009 0.000000 -0.000027 8 H 0.000000 0.000677 0.000021 0.000000 0.000001 0.000446 9 H -0.000008 0.000021 0.000256 0.000000 0.000000 0.000088 10 H -0.000009 0.000000 0.000000 0.000256 0.000021 0.000089 11 H 0.000000 0.000001 0.000000 0.000021 0.000684 0.000444 12 Ag -0.000027 0.000446 0.000088 0.000089 0.000444 0.146241 13 Ag -0.000001 0.000202 0.000008 0.000008 0.000204 0.133454 13 1 C 0.000992 2 C 0.000015 3 C -0.000010 4 C 0.000013 5 C 0.000957 6 N -0.004443 7 H -0.000001 8 H 0.000202 9 H 0.000008 10 H 0.000008 11 H 0.000204 12 Ag 0.133454 13 Ag 0.567394 Mulliken atomic spin densities: 1 1 C -0.001239 2 C 0.001990 3 C -0.002008 4 C 0.001990 5 C -0.001317 6 N 0.026280 7 H 0.000126 8 H 0.000813 9 H 0.000231 10 H 0.000229 11 H 0.000818 12 Ag 0.273295 13 Ag 0.698792 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 3688.1814 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3565 Y= 0.0001 Z= -11.5165 Tot= 12.7012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5832 YY= -73.2978 ZZ= 18.7250 XY= 0.0001 XZ= -11.5597 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1978 YY= -36.9124 ZZ= 55.1103 XY= 0.0001 XZ= -11.5597 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -196.3617 YYY= -0.0024 ZZZ= -53.0892 XYY= -82.8914 XXY= -0.0007 XXZ= 125.9248 XZZ= 14.1157 YZZ= 0.0014 YYZ= 129.0368 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -710.3352 YYYY= -78.3495 ZZZZ= -1870.4487 XXXY= -0.0024 XXXZ= 416.4238 YYYX= -0.0026 YYYZ= 0.0108 ZZZX= -49.5550 ZZZY= -0.0030 XXYY= -164.5795 XXZZ= -823.9811 YYZZ= -821.9785 XXYZ= 0.0031 YYXZ= 132.5409 ZZXY= 0.0014 N-N= 4.603505964303D+02 E-N=-2.110530422324D+03 KE= 3.548139706427D+02 Orbital energies and kinetic energies (alpha): 1 2 35 O -0.49285 3.23922 36 O -0.49285 3.45680 37 O -0.43812 1.42345 38 O -0.43179 2.29433 39 O -0.41576 1.16479 40 O -0.37842 0.51199 41 V -0.22199 0.63958 42 V -0.19108 1.47033 43 V -0.16972 0.29270 44 V -0.16465 0.50866 45 V -0.16452 1.27249 Orbital energies and kinetic energies (beta): 1 2 35 O -0.49168 3.24844 36 O -0.49157 3.47011 37 O -0.43768 1.43204 38 O -0.42877 2.29725 39 O -0.41582 1.16494 40 V -0.31254 0.47955 41 V -0.20998 0.62934 42 V -0.19014 1.52362 43 V -0.16460 1.38704 44 V -0.15785 0.26778 45 V -0.15294 0.31198 Total kinetic energy from orbitals= 3.548139706427D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00102 -1.14840 -0.40978 -0.38306 2 C(13) 0.00065 0.73201 0.26120 0.24417 3 C(13) -0.00027 -0.30290 -0.10808 -0.10103 4 C(13) 0.00065 0.73334 0.26167 0.24462 5 C(13) -0.00102 -1.15156 -0.41091 -0.38412 6 N(14) 0.03908 12.62792 4.50595 4.21222 7 H(1) 0.00005 0.21001 0.07494 0.07005 8 H(1) 0.00011 0.50399 0.17984 0.16811 9 H(1) 0.00012 0.53663 0.19148 0.17900 10 H(1) 0.00012 0.53133 0.18959 0.17723 11 H(1) 0.00012 0.51450 0.18359 0.17162 12 Ag(107 0.00005 -0.00972 -0.00347 -0.00324 13 Ag(107 0.00015 -0.02781 -0.00992 -0.00927 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001970 -0.005089 0.003119 2 Atom -0.001814 -0.000499 0.002313 3 Atom 0.000423 -0.002517 0.002094 4 Atom -0.001728 -0.000498 0.002226 5 Atom 0.002282 -0.005074 0.002792 6 Atom -0.035754 -0.026051 0.061805 7 Atom -0.000214 -0.000349 0.000562 8 Atom -0.000117 -0.001773 0.001890 9 Atom -0.000183 -0.000560 0.000743 10 Atom -0.000124 -0.000560 0.000684 11 Atom 0.000079 -0.001772 0.001693 12 Atom -0.009894 -0.013137 0.023030 13 Atom -0.038425 -0.038661 0.077086 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.003325 0.000000 2 Atom 0.000000 -0.000720 0.000000 3 Atom 0.000000 0.000044 0.000000 4 Atom 0.000000 0.000928 0.000000 5 Atom 0.000000 0.003348 0.000000 6 Atom 0.000000 0.002503 0.000000 7 Atom 0.000000 0.000020 0.000000 8 Atom 0.000000 -0.001791 0.000000 9 Atom 0.000000 -0.000544 0.000000 10 Atom 0.000000 0.000589 0.000000 11 Atom 0.000000 0.001889 0.000000 12 Atom 0.000000 0.000169 0.000000 13 Atom 0.000000 0.002202 -0.000001 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -0.683 -0.244 -0.228 0.0000 1.0000 0.0000 1 C(13) Bbb -0.0008 -0.111 -0.040 -0.037 0.7649 0.0000 0.6441 Bcc 0.0059 0.794 0.283 0.265 -0.6441 0.0000 0.7649 Baa -0.0019 -0.260 -0.093 -0.087 0.9859 0.0000 0.1671 2 C(13) Bbb -0.0005 -0.067 -0.024 -0.022 0.0000 1.0000 0.0000 Bcc 0.0024 0.327 0.117 0.109 -0.1671 0.0000 0.9859 Baa -0.0025 -0.338 -0.121 -0.113 0.0000 1.0000 0.0000 3 C(13) Bbb 0.0004 0.057 0.020 0.019 0.9997 0.0000 -0.0260 Bcc 0.0021 0.281 0.100 0.094 0.0260 0.0000 0.9997 Baa -0.0019 -0.260 -0.093 -0.087 0.9760 0.0000 -0.2177 4 C(13) Bbb -0.0005 -0.067 -0.024 -0.022 0.0000 1.0000 0.0000 Bcc 0.0024 0.326 0.116 0.109 0.2177 0.0000 0.9760 Baa -0.0051 -0.681 -0.243 -0.227 0.0000 1.0000 0.0000 5 C(13) Bbb -0.0008 -0.110 -0.039 -0.037 0.7334 0.0000 -0.6798 Bcc 0.0059 0.791 0.282 0.264 0.6798 0.0000 0.7334 Baa -0.0358 -1.381 -0.493 -0.461 0.9997 0.0000 -0.0256 6 N(14) Bbb -0.0261 -1.005 -0.359 -0.335 0.0000 1.0000 0.0000 Bcc 0.0619 2.386 0.851 0.796 0.0256 0.0000 0.9997 Baa -0.0003 -0.186 -0.066 -0.062 0.0000 1.0000 0.0000 7 H(1) Bbb -0.0002 -0.114 -0.041 -0.038 0.9997 0.0000 -0.0262 Bcc 0.0006 0.300 0.107 0.100 0.0262 0.0000 0.9997 Baa -0.0018 -0.946 -0.338 -0.316 0.0000 1.0000 0.0000 8 H(1) Bbb -0.0012 -0.623 -0.222 -0.208 0.8628 0.0000 0.5056 Bcc 0.0029 1.569 0.560 0.523 -0.5056 0.0000 0.8628 Baa -0.0006 -0.299 -0.107 -0.100 0.0000 1.0000 0.0000 9 H(1) Bbb -0.0004 -0.232 -0.083 -0.077 0.9078 0.0000 0.4195 Bcc 0.0010 0.530 0.189 0.177 -0.4195 0.0000 0.9078 Baa -0.0006 -0.299 -0.107 -0.100 0.0000 1.0000 0.0000 10 H(1) Bbb -0.0004 -0.232 -0.083 -0.077 0.8847 0.0000 -0.4662 Bcc 0.0010 0.530 0.189 0.177 0.4662 0.0000 0.8847 Baa -0.0018 -0.945 -0.337 -0.315 0.0000 1.0000 0.0000 11 H(1) Bbb -0.0012 -0.623 -0.222 -0.208 0.8345 0.0000 -0.5511 Bcc 0.0029 1.569 0.560 0.523 0.5511 0.0000 0.8345 Baa -0.0131 0.285 0.102 0.095 0.0000 1.0000 0.0000 12 Ag(107 Bbb -0.0099 0.215 0.077 0.072 1.0000 0.0000 -0.0051 Bcc 0.0230 -0.500 -0.178 -0.167 0.0051 0.0000 1.0000 Baa -0.0387 0.839 0.299 0.280 0.0000 1.0000 0.0000 13 Ag(107 Bbb -0.0385 0.835 0.298 0.278 0.9998 0.0000 -0.0191 Bcc 0.0771 -1.673 -0.597 -0.558 0.0191 0.0000 0.9998 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 07:20:54 2008, MaxMem= 6291456 cpu: 2.2 (Enter /usr/local/gaussian/g03/l9999.exe) 1\1\GINC-M64\FOpt\UB3LYP\LANL2DZ\C5H5Ag2N1(1+,2)\VNAMENSKIY\03-Jun-200 8\0\\#P B3LYP/LANL2DZ opt(MaxCycles=900,VeryTight) Freq=Raman SCF=(Max Cycles=900,Tight) Int=FineGrid nosymm # Pop=Regular Geom=AllCheck Gues s=Read\\pyridine2Agp1\\1,2\C,-0.0002843729,0.0000026888,-0.0000588786\ C,0.0002396271,-0.000000614,1.4018214214\C,1.2311230281,-0.0000018901, 2.0849991523\C,2.4249552378,-0.0000000585,1.3389430952\C,2.3534206792, 0.0000032151,-0.0612231993\N,1.1586868546,0.0000046962,-0.7223983817\H ,1.2592201389,-0.0000042544,3.1704518141\H,-0.9311132792,0.0000037632, -0.5567817983\H,-0.9427698488,-0.0000020453,1.9380864842\H,3.394284539 ,-0.0000010487,1.8260098254\H,3.2541392553,0.0000046973,-0.6654004389\ Ag,1.0929750612,0.0000145368,-2.9305420413\Ag,1.0346730797,0.000027313 5,-5.7179320545\\Version=IA32L-G03RevD.01\HF=-539.5986042\S2=0.751405\ S2-1=0.\S2A=0.750002\RMSD=2.220e-09\RMSF=6.840e-06\Thermal=0.\Dipole=- 0.0333529,0.000007,-1.3401666\PG=C01 [X(C5H5Ag2N1)]\\@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Leave Link 9999 at Tue Jun 3 07:20:54 2008, MaxMem= 6291456 cpu: 0.1 Job cpu time: 0 days 0 hours 1 minutes 14.2 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Tue Jun 3 07:20:55 2008. (Enter /usr/local/gaussian/g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/6=900,7=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=-5,75=4/1,2,3; 4/5=1,7=2,69=2/1; 5/5=2,7=900,32=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; 1/6=900,38=1120,46=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/6=900,10=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=-5,75=4/1,2,3; 4/5=5,7=2,16=3,69=2/1; 5/5=2,7=900,32=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; 1/6=900,38=1120,46=1/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/6=900,10=4,30=1,38=1120,46=1/3; 99//99; Leave Link 1 at Tue Jun 3 07:20:56 2008, MaxMem= 6291456 cpu: 1.2 (Enter /usr/local/gaussian/g03/l101.exe) ------------- pyridine2Agp1 ------------- Redundant internal coordinates taken from checkpoint file: pyridine2Agp1.chk Charge = 1 Multiplicity = 2 C,0,-0.0002843729,0.0000026888,-0.0000588786 C,0,0.0002396271,-0.000000614,1.4018214214 C,0,1.2311230281,-0.0000018901,2.0849991523 C,0,2.4249552378,-0.0000000585,1.3389430952 C,0,2.3534206792,0.0000032151,-0.0612231993 N,0,1.1586868546,0.0000046962,-0.7223983817 H,0,1.2592201389,-0.0000042544,3.1704518141 H,0,-0.9311132792,0.0000037632,-0.5567817983 H,0,-0.9427698488,-0.0000020453,1.9380864842 H,0,3.394284539,-0.0000010487,1.8260098254 H,0,3.2541392553,0.0000046973,-0.6654004389 Ag,0,1.0929750612,0.0000145368,-2.9305420413 Ag,0,1.0346730797,0.0000273135,-5.7179320545 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 IAtWgt= 1 107 107 AtmWgt= 1.0078250 106.9050900 106.9050900 NucSpn= 1 1 1 AtZEff= -1.0000000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 -0.1135700 -0.1135700 Leave Link 101 at Tue Jun 3 07:20:58 2008, MaxMem= 6291456 cpu: 1.5 (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) 1.4019 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3656 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0846 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4078 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0848 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4078 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0858 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.402 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0848 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3655 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0846 calculate D2E/DX2 analytically ! ! R12 R(6,12) 2.2091 calculate D2E/DX2 analytically ! ! R13 R(12,13) 2.788 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.9122 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.9048 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.183 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.053 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.6044 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 121.3426 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.9661 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.5144 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.5195 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.0776 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.3192 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.6032 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.8852 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.9279 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 117.1869 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.1059 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.2291 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.665 calculate D2E/DX2 analytically ! ! A19 L(6,12,13,5,-1) 179.4937 calculate D2E/DX2 analytically ! ! A20 L(6,12,13,5,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 180.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -180.0 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -180.0 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,12) 0.0001 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) -180.0 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,5) -180.0 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,11) 180.0 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) -180.0 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,12) 179.9999 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,12) -0.0001 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 Tue Jun 3 07:20:58 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 Tue Jun 3 07:20:58 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 -0.000284 0.000003 -0.000059 2 6 0 0.000240 -0.000001 1.401821 3 6 0 1.231123 -0.000002 2.084999 4 6 0 2.424955 0.000000 1.338943 5 6 0 2.353421 0.000003 -0.061223 6 7 0 1.158687 0.000005 -0.722398 7 1 0 1.259220 -0.000004 3.170452 8 1 0 -0.931113 0.000004 -0.556782 9 1 0 -0.942770 -0.000002 1.938086 10 1 0 3.394285 -0.000001 1.826010 11 1 0 3.254139 0.000005 -0.665400 12 47 0 1.092975 0.000015 -2.930542 13 47 0 1.034673 0.000027 -5.717932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401880 0.000000 3 C 2.421535 1.407766 0.000000 4 C 2.770327 2.425531 1.407777 0.000000 5 C 2.354500 2.770913 2.421946 1.401992 0.000000 6 N 1.365646 2.419568 2.808332 2.419207 1.365482 7 H 3.411523 2.170964 1.085816 2.171028 3.411891 8 H 1.084612 2.168766 3.413835 3.854474 3.321708 9 H 2.155153 1.084826 2.178851 3.420606 3.855141 10 H 3.854559 3.420450 2.178610 1.084819 2.155237 11 H 3.321739 3.855032 3.414278 2.169087 1.084585 12 Ag 3.127770 4.468047 5.017443 4.472435 3.133961 13 Ag 5.810784 7.194508 7.805404 7.192522 5.808395 6 7 8 9 10 6 N 0.000000 7 H 3.894148 0.000000 8 H 2.096352 4.323174 0.000000 9 H 3.390324 2.523387 2.494896 0.000000 10 H 3.390027 2.523098 4.938295 4.338502 0.000000 11 H 2.096227 4.323594 4.186662 4.938845 2.495349 12 Ag 2.209121 6.103258 3.119563 5.277102 5.284015 13 Ag 4.997073 8.891220 5.522842 7.907269 7.904355 11 12 13 11 H 0.000000 12 Ag 3.130734 0.000000 13 Ag 5.518524 2.788000 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag2N(1+,2) Framework group C1[X(C5H5Ag2N)] Deg. of freedom 33 Full point group C1 Rotational constants (GHZ): 5.8164611 0.2602150 0.2490721 Leave Link 202 at Tue Jun 3 07:20:58 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. 108 basis functions, 270 primitive gaussians, 112 cartesian basis functions 40 alpha electrons 39 beta electrons nuclear repulsion energy 460.3505964303 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 13 NActive= 13 NUniq= 13 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 07:20:59 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= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7830. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 839 NPtTot= 127964 NUsed= 131767 NTot= 131783 NSgBfM= 112 112 112 112. Leave Link 302 at Tue Jun 3 07:21:02 2008, MaxMem= 6291456 cpu: 2.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 07:21:02 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the checkpoint file: pyridine2Agp1.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7514 Leave Link 401 at Tue Jun 3 07:21:03 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 131766 words used for storage of precomputed grid. IEnd= 988269 IEndB= 988269 NGot= 6291456 MDV= 6127644 LenX= 6127644 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= -539.598604245308 DIIS: error= 1.66D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -539.598604245308 IErMin= 1 ErrMin= 1.66D-08 ErrMax= 1.66D-08 EMaxC= 1.00D-01 BMatC= 8.06D-14 BMatP= 8.06D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.39D-09 MaxDP=1.13D-07 OVMax= 2.02D-07 SCF Done: E(UB+HF-LYP) = -539.598604245 A.U. after 1 cycles Convg = 0.4394D-08 -V/T = 2.5208 S**2 = 0.7514 KE= 3.548139713598D+02 PE=-2.110530423042D+03 EE= 7.557672510061D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7514, after 0.7500 Leave Link 502 at Tue Jun 3 07:21:49 2008, MaxMem= 6291456 cpu: 45.7 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 40 NBE= 39 NFC= 0 NFV= 0 NROrb= 108 NOA= 40 NOB= 39 NVA= 68 NVB= 69 Leave Link 801 at Tue Jun 3 07:21:49 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 13. Will process 14 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7830. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Tue Jun 3 07:21:53 2008, MaxMem= 6291456 cpu: 3.9 (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 Tue Jun 3 07:21:57 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 13. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291376. G2DrvN: will do 14 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 Tue Jun 3 07:28:09 2008, MaxMem= 6291456 cpu: 370.6 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTTTTTT 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= 6291369 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= 42 IRICut= 42 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 42 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 38 vectors were produced by pass 5. 22 vectors were produced by pass 6. 6 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.50D-15 Conv= 1.00D-12. Inverted reduced A of dimension 266 with in-core refinement. Isotropic polarizability for W= 0.000000 113.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jun 3 07:37:25 2008, MaxMem= 6291456 cpu: 554.0 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.52502 -10.38896 -10.38894 -10.36014 -10.35229 Alpha occ. eigenvalues -- -10.35227 -3.78537 -3.77136 -2.42771 -2.42346 Alpha occ. eigenvalues -- -2.42341 -2.41173 -2.41018 -2.40920 -1.11263 Alpha occ. eigenvalues -- -0.95507 -0.92076 -0.78774 -0.78061 -0.68444 Alpha occ. eigenvalues -- -0.63731 -0.61751 -0.58650 -0.57668 -0.56006 Alpha occ. eigenvalues -- -0.53276 -0.52317 -0.52218 -0.51632 -0.51301 Alpha occ. eigenvalues -- -0.51300 -0.50192 -0.49710 -0.49658 -0.49285 Alpha occ. eigenvalues -- -0.49285 -0.43812 -0.43179 -0.41576 -0.37842 Alpha virt. eigenvalues -- -0.22199 -0.19108 -0.16972 -0.16465 -0.16452 Alpha virt. eigenvalues -- -0.10377 -0.10256 -0.09656 -0.07030 -0.03602 Alpha virt. eigenvalues -- -0.03039 -0.02713 -0.01882 -0.00727 0.00709 Alpha virt. eigenvalues -- 0.00749 0.02517 0.03990 0.05712 0.08207 Alpha virt. eigenvalues -- 0.08269 0.10839 0.11702 0.14875 0.16554 Alpha virt. eigenvalues -- 0.18039 0.18788 0.21260 0.22937 0.23188 Alpha virt. eigenvalues -- 0.23558 0.26431 0.27530 0.27649 0.28811 Alpha virt. eigenvalues -- 0.31196 0.32111 0.36370 0.37795 0.38089 Alpha virt. eigenvalues -- 0.38325 0.41548 0.44431 0.44974 0.46126 Alpha virt. eigenvalues -- 0.47565 0.50373 0.51458 0.51835 0.53854 Alpha virt. eigenvalues -- 0.55890 0.63891 0.66530 0.67014 0.74213 Alpha virt. eigenvalues -- 0.82680 0.92979 0.93064 0.96324 0.97844 Alpha virt. eigenvalues -- 1.01594 1.06272 1.06509 1.12564 1.26321 Alpha virt. eigenvalues -- 1.37887 1.53879 1.97236 Beta occ. eigenvalues -- -14.52419 -10.38898 -10.38896 -10.36017 -10.35225 Beta occ. eigenvalues -- -10.35223 -3.78387 -3.77115 -2.42557 -2.42299 Beta occ. eigenvalues -- -2.42294 -2.41157 -2.41026 -2.40931 -1.11177 Beta occ. eigenvalues -- -0.95479 -0.92065 -0.78752 -0.78033 -0.68390 Beta occ. eigenvalues -- -0.63702 -0.61732 -0.58642 -0.57454 -0.55953 Beta occ. eigenvalues -- -0.52887 -0.51914 -0.51798 -0.51594 -0.50882 Beta occ. eigenvalues -- -0.50882 -0.49940 -0.49586 -0.49521 -0.49168 Beta occ. eigenvalues -- -0.49157 -0.43768 -0.42877 -0.41582 Beta virt. eigenvalues -- -0.31254 -0.20998 -0.19014 -0.16460 -0.15785 Beta virt. eigenvalues -- -0.15294 -0.09928 -0.09829 -0.09345 -0.06833 Beta virt. eigenvalues -- -0.03274 -0.02796 -0.02256 -0.01524 -0.00119 Beta virt. eigenvalues -- 0.00788 0.01149 0.02572 0.04042 0.05765 Beta virt. eigenvalues -- 0.08221 0.08696 0.10880 0.11770 0.14907 Beta virt. eigenvalues -- 0.16628 0.18039 0.18931 0.21257 0.23052 Beta virt. eigenvalues -- 0.23265 0.23592 0.26466 0.27582 0.27668 Beta virt. eigenvalues -- 0.28878 0.31367 0.32169 0.36394 0.38762 Beta virt. eigenvalues -- 0.39093 0.39391 0.42509 0.44499 0.45544 Beta virt. eigenvalues -- 0.46702 0.47762 0.50600 0.51621 0.52163 Beta virt. eigenvalues -- 0.54725 0.55932 0.64063 0.66724 0.67545 Beta virt. eigenvalues -- 0.74551 0.83093 0.93064 0.93111 0.96326 Beta virt. eigenvalues -- 0.97840 1.01627 1.06395 1.06512 1.12734 Beta virt. eigenvalues -- 1.26328 1.37947 1.54020 1.97672 Alpha Molecular Orbital Coefficients 35 36 37 38 39 O O O O O EIGENVALUES -- -0.49285 -0.49285 -0.43812 -0.43179 -0.41576 1 1 C 1S 0.00000 -0.00570 0.00000 -0.01598 0.00000 2 2S 0.00000 0.01452 0.00000 0.04068 0.00000 3 3S 0.00000 0.04137 0.00000 0.02473 0.00000 4 4PX 0.00000 0.02843 0.00000 0.03775 0.00000 5 4PY -0.06579 0.00000 -0.08474 0.00000 0.39070 6 4PZ 0.00000 -0.04061 0.00000 -0.17342 0.00000 7 5PX 0.00000 0.00282 0.00000 -0.03551 0.00000 8 5PY -0.01533 0.00000 -0.02824 0.00000 0.14848 9 5PZ 0.00000 0.00914 0.00000 -0.02959 0.00000 10 2 C 1S 0.00000 0.00330 0.00000 0.01343 0.00000 11 2S 0.00000 -0.00638 0.00000 -0.03332 0.00000 12 3S 0.00000 -0.02193 0.00000 -0.03498 0.00000 13 4PX 0.00000 -0.02805 0.00000 -0.00025 0.00000 14 4PY -0.10322 0.00000 0.28005 0.00000 0.34859 15 4PZ 0.00000 0.02657 0.00000 0.17499 0.00000 16 5PX 0.00000 -0.00443 0.00000 0.01255 0.00000 17 5PY -0.03355 0.00000 0.09728 0.00000 0.12478 18 5PZ 0.00000 0.01311 0.00000 0.03894 0.00000 19 3 C 1S 0.00000 -0.00006 0.00000 -0.00213 0.00000 20 2S 0.00000 0.00010 0.00000 0.00427 0.00000 21 3S 0.00000 0.00046 0.00000 -0.01995 0.00000 22 4PX 0.00000 0.01732 0.00000 -0.00221 0.00000 23 4PY -0.11716 0.00000 0.43111 0.00000 -0.00044 24 4PZ 0.00000 -0.00279 0.00000 -0.07961 0.00000 25 5PX 0.00000 0.00354 0.00000 -0.00059 0.00000 26 5PY -0.02990 0.00000 0.14013 0.00000 -0.00015 27 5PZ 0.00000 -0.00041 0.00000 -0.02830 0.00000 28 4 C 1S 0.00000 -0.00325 0.00000 0.01342 0.00000 29 2S 0.00000 0.00629 0.00000 -0.03333 0.00000 30 3S 0.00000 0.02161 0.00000 -0.03470 0.00000 31 4PX 0.00000 -0.02960 0.00000 0.00945 0.00000 32 4PY -0.10337 0.00000 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-0.03642 0.00000 74 6PX 0.00000 0.00404 0.00000 0.00049 0.00000 75 6PY 0.00507 0.00000 -0.00261 0.00000 0.00001 76 6PZ 0.00000 -0.00081 0.00000 0.02396 0.00000 77 7D 0 0.00001 -0.04702 0.00000 0.52074 0.00000 78 7D+1 0.00001 0.76667 0.00000 0.02832 0.00000 79 7D-1 0.73530 -0.00001 0.21473 0.00000 -0.00127 80 7D+2 0.00000 0.01545 0.00000 -0.01269 0.00000 81 7D-2 0.01688 0.00000 0.00637 0.00000 0.02748 82 8D 0 0.00000 -0.01273 0.00000 0.15982 0.00000 83 8D+1 0.00000 0.20854 0.00000 0.00870 0.00000 84 8D-1 0.20376 0.00000 0.05923 0.00000 -0.00023 85 8D+2 0.00000 0.00422 0.00000 -0.00315 0.00000 86 8D-2 0.00468 0.00000 0.00177 0.00000 0.00461 87 13 Ag 1S 0.00000 -0.00012 0.00000 0.00311 0.00000 88 2S 0.00000 -0.00210 0.00000 0.03192 0.00000 89 3S 0.00000 -0.00267 0.00000 0.05111 0.00000 90 4PX 0.00000 0.01060 0.00000 -0.00003 0.00000 91 4PY 0.01017 0.00000 0.00403 0.00000 -0.00001 92 4PZ 0.00000 0.00038 0.00000 -0.00978 0.00000 93 5PX 0.00000 -0.02553 0.00000 0.00012 0.00000 94 5PY -0.02469 0.00000 -0.00960 0.00000 0.00005 95 5PZ 0.00000 -0.00098 0.00000 0.02936 0.00000 96 6PX 0.00000 -0.00121 0.00000 0.00025 0.00000 97 6PY -0.00243 0.00000 0.00291 0.00000 -0.00003 98 6PZ 0.00000 -0.00070 0.00000 0.00831 0.00000 99 7D 0 0.00000 0.00069 0.00000 -0.09492 0.00000 100 7D+1 0.00001 0.42870 0.00000 -0.00159 0.00000 101 7D-1 0.41078 -0.00001 0.04667 0.00000 -0.00011 102 7D+2 0.00000 0.00906 0.00000 0.00034 0.00000 103 7D-2 0.00843 0.00000 0.00091 0.00000 -0.00061 104 8D 0 0.00000 0.00029 0.00000 -0.01865 0.00000 105 8D+1 0.00000 0.11196 0.00000 -0.00030 0.00000 106 8D-1 0.10729 0.00000 0.01036 0.00000 -0.00002 107 8D+2 0.00000 0.00237 0.00000 0.00003 0.00000 108 8D-2 0.00221 0.00000 0.00021 0.00000 0.00001 40 41 42 43 44 O V V V V EIGENVALUES -- -0.37842 -0.22199 -0.19108 -0.16972 -0.16465 1 1 C 1S -0.00256 0.00038 0.00000 -0.01340 0.00000 2 2S 0.00739 0.00123 0.00000 0.03392 0.00000 3 3S -0.00964 0.01151 0.00000 0.15109 0.00000 4 4PX 0.02723 -0.05270 0.00000 -0.02613 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0.52133 0.26074 0.26060 0.00014 13 4PX 0.96230 0.48117 0.48112 0.00005 14 4PY 0.73592 0.36828 0.36764 0.00064 15 4PZ 0.92201 0.46140 0.46062 0.00078 16 5PX 0.07566 0.03781 0.03785 -0.00003 17 5PY 0.22701 0.11363 0.11338 0.00024 18 5PZ -0.02906 -0.01452 -0.01454 0.00002 19 3 C 1S 1.99818 0.99909 0.99909 0.00000 20 2S 0.75970 0.37983 0.37987 -0.00005 21 3S 0.51247 0.25615 0.25631 -0.00016 22 4PX 0.92382 0.46186 0.46196 -0.00010 23 4PY 0.68676 0.34280 0.34396 -0.00116 24 4PZ 0.97813 0.48903 0.48910 -0.00007 25 5PX -0.06389 -0.03198 -0.03191 -0.00007 26 5PY 0.20905 0.10435 0.10470 -0.00035 27 5PZ 0.14045 0.07020 0.07025 -0.00004 28 4 C 1S 1.99818 0.99909 0.99909 0.00000 29 2S 0.75100 0.37558 0.37542 0.00015 30 3S 0.52099 0.26056 0.26043 0.00014 31 4PX 0.96454 0.48230 0.48224 0.00005 32 4PY 0.73594 0.36829 0.36765 0.00064 33 4PZ 0.91968 0.46023 0.45945 0.00078 34 5PX 0.08634 0.04316 0.04319 -0.00003 35 5PY 0.22709 0.11367 0.11342 0.00024 36 5PZ -0.03999 -0.01999 -0.02001 0.00002 37 5 C 1S 1.99812 0.99906 0.99906 0.00000 38 2S 0.76155 0.38069 0.38086 -0.00017 39 3S 0.47652 0.23810 0.23841 -0.00031 40 4PX 0.89386 0.44709 0.44677 0.00032 41 4PY 0.73777 0.36825 0.36952 -0.00127 42 4PZ 0.94663 0.47329 0.47334 -0.00005 43 5PX 0.08879 0.04422 0.04457 -0.00035 44 5PY 0.20654 0.10304 0.10350 -0.00046 45 5PZ 0.03579 0.01839 0.01741 0.00098 46 6 N 1S 1.99872 0.99936 0.99936 0.00000 47 2S 0.84982 0.42676 0.42306 0.00370 48 3S 0.75035 0.37645 0.37390 0.00254 49 4PX 0.97192 0.48641 0.48551 0.00091 50 4PY 0.91413 0.45844 0.45570 0.00274 51 4PZ 1.10329 0.56107 0.54221 0.01886 52 5PX -0.05319 -0.02680 -0.02639 -0.00042 53 5PY 0.36856 0.18433 0.18422 0.00011 54 5PZ 0.35991 0.17887 0.18104 -0.00217 55 7 H 1S 0.51624 0.25815 0.25809 0.00006 56 2S 0.21261 0.10634 0.10627 0.00007 57 8 H 1S 0.52177 0.26096 0.26081 0.00015 58 2S 0.22602 0.11334 0.11268 0.00067 59 9 H 1S 0.51496 0.25755 0.25742 0.00013 60 2S 0.22272 0.11141 0.11131 0.00010 61 10 H 1S 0.51497 0.25755 0.25742 0.00013 62 2S 0.22276 0.11143 0.11133 0.00010 63 11 H 1S 0.52170 0.26092 0.26078 0.00015 64 2S 0.22565 0.11316 0.11249 0.00067 65 12 Ag 1S 1.98842 0.99419 0.99424 -0.00005 66 2S 0.46506 0.32607 0.13899 0.18707 67 3S 0.04885 0.03012 0.01873 0.01139 68 4PX 1.99778 0.99884 0.99894 -0.00010 69 4PY 1.99792 0.99891 0.99901 -0.00010 70 4PZ 1.99947 0.99987 0.99960 0.00027 71 5PX 0.01564 0.00834 0.00730 0.00104 72 5PY 0.01741 0.00926 0.00815 0.00111 73 5PZ 0.17957 0.14266 0.03691 0.10574 74 6PX 0.00473 0.00233 0.00240 -0.00007 75 6PY 0.00223 0.00106 0.00116 -0.00010 76 6PZ -0.04123 -0.03511 -0.00612 -0.02899 77 7D 0 1.64791 0.82022 0.82769 -0.00747 78 7D+1 1.69181 0.84342 0.84839 -0.00497 79 7D-1 1.69225 0.84361 0.84864 -0.00504 80 7D+2 1.70309 0.85033 0.85276 -0.00243 81 7D-2 1.70301 0.85028 0.85274 -0.00246 82 8D 0 0.29660 0.15092 0.14568 0.00525 83 8D+1 0.30032 0.15227 0.14805 0.00422 84 8D-1 0.29636 0.15019 0.14617 0.00402 85 8D+2 0.29637 0.14943 0.14694 0.00249 86 8D-2 0.29641 0.14944 0.14697 0.00246 87 13 Ag 1S 1.99134 0.99564 0.99570 -0.00007 88 2S 0.48877 0.47888 0.00989 0.46899 89 3S 0.18924 0.18868 0.00056 0.18812 90 4PX 1.99784 0.99878 0.99907 -0.00029 91 4PY 1.99785 0.99878 0.99907 -0.00029 92 4PZ 1.99760 0.99880 0.99880 0.00000 93 5PX 0.00801 0.00462 0.00339 0.00123 94 5PY 0.00827 0.00477 0.00350 0.00127 95 5PZ 0.03510 0.03257 0.00253 0.03005 96 6PX -0.00107 -0.00061 -0.00046 -0.00014 97 6PY -0.00069 -0.00041 -0.00028 -0.00014 98 6PZ 0.00297 0.00373 -0.00076 0.00449 99 7D 0 1.67277 0.83714 0.83563 0.00151 100 7D+1 1.69658 0.84481 0.85178 -0.00697 101 7D-1 1.69702 0.84504 0.85198 -0.00694 102 7D+2 1.70476 0.84913 0.85563 -0.00649 103 7D-2 1.70476 0.84913 0.85563 -0.00649 104 8D 0 0.29692 0.15092 0.14600 0.00492 105 8D+1 0.29835 0.15243 0.14592 0.00651 106 8D-1 0.29847 0.15250 0.14597 0.00653 107 8D+2 0.29525 0.15087 0.14438 0.00650 108 8D-2 0.29525 0.15087 0.14438 0.00650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204360 0.478764 -0.071500 -0.023582 -0.163105 0.406535 2 C 0.478764 5.012566 0.517028 -0.049451 -0.023439 -0.045552 3 C -0.071500 0.517028 4.976324 0.517092 -0.071622 -0.031441 4 C -0.023582 -0.049451 0.517092 5.011464 0.479169 -0.045477 5 C -0.163105 -0.023439 -0.071622 0.479169 5.204316 0.408447 6 N 0.406535 -0.045552 -0.031441 -0.045477 0.408447 6.477954 7 H 0.004338 -0.025385 0.332695 -0.025362 0.004349 -0.000191 8 H 0.333396 -0.029373 0.005496 -0.000625 0.003497 -0.027717 9 H -0.021970 0.324660 -0.015860 0.004009 0.000670 0.003228 10 H 0.000675 0.004013 -0.015818 0.324676 -0.022089 0.003240 11 H 0.003532 -0.000628 0.005489 -0.029223 0.333248 -0.027531 12 Ag -0.008764 0.001148 -0.003152 0.001122 -0.008631 0.145855 13 Ag 0.000730 -0.000048 -0.000049 -0.000049 0.000748 -0.003849 7 8 9 10 11 12 1 C 0.004338 0.333396 -0.021970 0.000675 0.003532 -0.008764 2 C -0.025385 -0.029373 0.324660 0.004013 -0.000628 0.001148 3 C 0.332695 0.005496 -0.015860 -0.015818 0.005489 -0.003152 4 C -0.025362 -0.000625 0.004009 0.324676 -0.029223 0.001122 5 C 0.004349 0.003497 0.000670 -0.022089 0.333248 -0.008631 6 N -0.000191 -0.027717 0.003228 0.003240 -0.027531 0.145855 7 H 0.442198 -0.000058 -0.001945 -0.001943 -0.000058 0.000221 8 H -0.000058 0.462053 0.000335 0.000002 -0.000117 0.000685 9 H -0.001945 0.000335 0.443864 -0.000081 0.000002 0.000738 10 H -0.001943 0.000002 -0.000081 0.443952 0.000337 0.000730 11 H -0.000058 -0.000117 0.000002 0.000337 0.461469 0.000637 12 Ag 0.000221 0.000685 0.000738 0.000730 0.000637 18.329592 13 Ag -0.000006 0.000214 0.000034 0.000033 0.000195 0.139824 13 1 C 0.000730 2 C -0.000048 3 C -0.000049 4 C -0.000049 5 C 0.000748 6 N -0.003849 7 H -0.000006 8 H 0.000214 9 H 0.000034 10 H 0.000033 11 H 0.000195 12 Ag 0.139824 13 Ag 18.537599 Mulliken atomic charges: 1 1 C -0.143408 2 C -0.164303 3 C -0.144682 4 C -0.163761 5 C -0.145559 6 N -0.263502 7 H 0.271148 8 H 0.252211 9 H 0.262318 10 H 0.262273 11 H 0.252649 12 Ag 0.399995 13 Ag 0.324624 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.108803 2 C 0.098014 3 C 0.126465 4 C 0.098512 5 C 0.107090 6 N -0.263502 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.399995 13 Ag 0.324624 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000065 0.000192 0.000169 -0.000119 0.001502 -0.005367 2 C 0.000192 0.001932 -0.000168 0.000019 -0.000112 -0.000070 3 C 0.000169 -0.000168 -0.001898 -0.000171 0.000177 -0.000087 4 C -0.000119 0.000019 -0.000171 0.001907 0.000231 -0.000059 5 C 0.001502 -0.000112 0.000177 0.000231 -0.000109 -0.005202 6 N -0.005367 -0.000070 -0.000087 -0.000059 -0.005202 0.053117 7 H 0.000012 -0.000015 0.000084 -0.000016 0.000011 -0.000007 8 H -0.000240 0.000057 -0.000010 -0.000001 0.000080 -0.000420 9 H -0.000276 0.000162 -0.000030 -0.000006 0.000001 0.000015 10 H 0.000001 -0.000007 -0.000032 0.000160 -0.000274 0.000016 11 H 0.000084 -0.000001 -0.000011 0.000050 -0.000247 -0.000411 12 Ag 0.001745 -0.000014 -0.000020 -0.000018 0.001668 -0.010802 13 Ag 0.000992 0.000015 -0.000010 0.000013 0.000957 -0.004443 7 8 9 10 11 12 1 C 0.000012 -0.000240 -0.000276 0.000001 0.000084 0.001745 2 C -0.000015 0.000057 0.000162 -0.000007 -0.000001 -0.000014 3 C 0.000084 -0.000010 -0.000030 -0.000032 -0.000011 -0.000020 4 C -0.000016 -0.000001 -0.000006 0.000160 0.000050 -0.000018 5 C 0.000011 0.000080 0.000001 -0.000274 -0.000247 0.001668 6 N -0.000007 -0.000420 0.000015 0.000016 -0.000411 -0.010802 7 H 0.000103 0.000000 -0.000008 -0.000009 0.000000 -0.000027 8 H 0.000000 0.000677 0.000021 0.000000 0.000001 0.000446 9 H -0.000008 0.000021 0.000256 0.000000 0.000000 0.000088 10 H -0.000009 0.000000 0.000000 0.000256 0.000021 0.000089 11 H 0.000000 0.000001 0.000000 0.000021 0.000684 0.000444 12 Ag -0.000027 0.000446 0.000088 0.000089 0.000444 0.146241 13 Ag -0.000001 0.000202 0.000008 0.000008 0.000204 0.133454 13 1 C 0.000992 2 C 0.000015 3 C -0.000010 4 C 0.000013 5 C 0.000957 6 N -0.004443 7 H -0.000001 8 H 0.000202 9 H 0.000008 10 H 0.000008 11 H 0.000204 12 Ag 0.133454 13 Ag 0.567394 Mulliken atomic spin densities: 1 1 C -0.001239 2 C 0.001990 3 C -0.002008 4 C 0.001990 5 C -0.001317 6 N 0.026280 7 H 0.000126 8 H 0.000813 9 H 0.000231 10 H 0.000229 11 H 0.000818 12 Ag 0.273295 13 Ag 0.698792 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.089611 2 C -0.109832 3 C 0.128605 4 C -0.110119 5 C 0.090018 6 N -0.382407 7 H 0.085229 8 H 0.080287 9 H 0.080122 10 H 0.080044 11 H 0.080539 12 Ag 0.552542 13 Ag 0.335361 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.169897 2 C -0.029709 3 C 0.213834 4 C -0.030075 5 C 0.170558 6 N -0.382407 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.552542 13 Ag 0.335361 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 3688.1814 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3565 Y= 0.0001 Z= -11.5165 Tot= 12.7012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5832 YY= -73.2978 ZZ= 18.7250 XY= 0.0001 XZ= -11.5597 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1978 YY= -36.9124 ZZ= 55.1103 XY= 0.0001 XZ= -11.5597 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -196.3617 YYY= -0.0024 ZZZ= -53.0893 XYY= -82.8914 XXY= -0.0007 XXZ= 125.9248 XZZ= 14.1158 YZZ= 0.0014 YYZ= 129.0368 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -710.3351 YYYY= -78.3495 ZZZZ= -1870.4484 XXXY= -0.0024 XXXZ= 416.4239 YYYX= -0.0026 YYYZ= 0.0108 ZZZX= -49.5551 ZZZY= -0.0030 XXYY= -164.5795 XXZZ= -823.9811 YYZZ= -821.9785 XXYZ= 0.0031 YYXZ= 132.5409 ZZXY= 0.0014 N-N= 4.603505964303D+02 E-N=-2.110530425269D+03 KE= 3.548139713598D+02 Orbital energies and kinetic energies (alpha): 1 2 35 O -0.49285 3.23922 36 O -0.49285 3.45680 37 O -0.43812 1.42345 38 O -0.43179 2.29433 39 O -0.41576 1.16479 40 O -0.37842 0.51199 41 V -0.22199 0.63958 42 V -0.19108 1.47033 43 V -0.16972 0.29270 44 V -0.16465 0.50865 45 V -0.16452 1.27249 Orbital energies and kinetic energies (beta): 1 2 35 O -0.49168 3.24844 36 O -0.49157 3.47011 37 O -0.43768 1.43204 38 O -0.42877 2.29725 39 O -0.41582 1.16494 40 V -0.31254 0.47955 41 V -0.20998 0.62934 42 V -0.19014 1.52362 43 V -0.16460 1.38704 44 V -0.15785 0.26778 45 V -0.15294 0.31198 Total kinetic energy from orbitals= 3.548139713598D+02 Exact polarizability: 102.198 0.000 64.120 1.694 0.001 174.756 Approx polarizability: 159.861 0.000 81.702 1.030 0.000 209.392 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00102 -1.14840 -0.40978 -0.38306 2 C(13) 0.00065 0.73201 0.26120 0.24417 3 C(13) -0.00027 -0.30290 -0.10808 -0.10103 4 C(13) 0.00065 0.73334 0.26167 0.24462 5 C(13) -0.00102 -1.15156 -0.41091 -0.38412 6 N(14) 0.03908 12.62792 4.50595 4.21222 7 H(1) 0.00005 0.21001 0.07494 0.07005 8 H(1) 0.00011 0.50399 0.17984 0.16811 9 H(1) 0.00012 0.53663 0.19148 0.17900 10 H(1) 0.00012 0.53133 0.18959 0.17723 11 H(1) 0.00012 0.51450 0.18359 0.17162 12 Ag(107 0.00005 -0.00972 -0.00347 -0.00324 13 Ag(107 0.00015 -0.02781 -0.00992 -0.00927 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001970 -0.005089 0.003119 2 Atom -0.001814 -0.000499 0.002313 3 Atom 0.000423 -0.002517 0.002094 4 Atom -0.001728 -0.000498 0.002226 5 Atom 0.002282 -0.005074 0.002792 6 Atom -0.035754 -0.026051 0.061805 7 Atom -0.000214 -0.000349 0.000562 8 Atom -0.000117 -0.001773 0.001890 9 Atom -0.000183 -0.000560 0.000743 10 Atom -0.000124 -0.000560 0.000684 11 Atom 0.000079 -0.001772 0.001693 12 Atom -0.009894 -0.013137 0.023030 13 Atom -0.038425 -0.038661 0.077086 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.003325 0.000000 2 Atom 0.000000 -0.000720 0.000000 3 Atom 0.000000 0.000044 0.000000 4 Atom 0.000000 0.000928 0.000000 5 Atom 0.000000 0.003348 0.000000 6 Atom 0.000000 0.002503 0.000000 7 Atom 0.000000 0.000020 0.000000 8 Atom 0.000000 -0.001791 0.000000 9 Atom 0.000000 -0.000544 0.000000 10 Atom 0.000000 0.000589 0.000000 11 Atom 0.000000 0.001889 0.000000 12 Atom 0.000000 0.000169 0.000000 13 Atom 0.000000 0.002202 -0.000001 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -0.683 -0.244 -0.228 0.0000 1.0000 0.0000 1 C(13) Bbb -0.0008 -0.111 -0.040 -0.037 0.7649 0.0000 0.6441 Bcc 0.0059 0.794 0.283 0.265 -0.6441 0.0000 0.7649 Baa -0.0019 -0.260 -0.093 -0.087 0.9859 0.0000 0.1671 2 C(13) Bbb -0.0005 -0.067 -0.024 -0.022 0.0000 1.0000 0.0000 Bcc 0.0024 0.327 0.117 0.109 -0.1671 0.0000 0.9859 Baa -0.0025 -0.338 -0.121 -0.113 0.0000 1.0000 0.0000 3 C(13) Bbb 0.0004 0.057 0.020 0.019 0.9997 0.0000 -0.0260 Bcc 0.0021 0.281 0.100 0.094 0.0260 0.0000 0.9997 Baa -0.0019 -0.260 -0.093 -0.087 0.9760 0.0000 -0.2177 4 C(13) Bbb -0.0005 -0.067 -0.024 -0.022 0.0000 1.0000 0.0000 Bcc 0.0024 0.326 0.116 0.109 0.2177 0.0000 0.9760 Baa -0.0051 -0.681 -0.243 -0.227 0.0000 1.0000 0.0000 5 C(13) Bbb -0.0008 -0.110 -0.039 -0.037 0.7334 0.0000 -0.6798 Bcc 0.0059 0.791 0.282 0.264 0.6798 0.0000 0.7334 Baa -0.0358 -1.381 -0.493 -0.461 0.9997 0.0000 -0.0256 6 N(14) Bbb -0.0261 -1.005 -0.359 -0.335 0.0000 1.0000 0.0000 Bcc 0.0619 2.386 0.851 0.796 0.0256 0.0000 0.9997 Baa -0.0003 -0.186 -0.066 -0.062 0.0000 1.0000 0.0000 7 H(1) Bbb -0.0002 -0.114 -0.041 -0.038 0.9997 0.0000 -0.0262 Bcc 0.0006 0.300 0.107 0.100 0.0262 0.0000 0.9997 Baa -0.0018 -0.946 -0.338 -0.316 0.0000 1.0000 0.0000 8 H(1) Bbb -0.0012 -0.623 -0.222 -0.208 0.8628 0.0000 0.5056 Bcc 0.0029 1.569 0.560 0.523 -0.5056 0.0000 0.8628 Baa -0.0006 -0.299 -0.107 -0.100 0.0000 1.0000 0.0000 9 H(1) Bbb -0.0004 -0.232 -0.083 -0.077 0.9078 0.0000 0.4195 Bcc 0.0010 0.530 0.189 0.177 -0.4195 0.0000 0.9078 Baa -0.0006 -0.299 -0.107 -0.100 0.0000 1.0000 0.0000 10 H(1) Bbb -0.0004 -0.232 -0.083 -0.077 0.8847 0.0000 -0.4662 Bcc 0.0010 0.530 0.189 0.177 0.4662 0.0000 0.8847 Baa -0.0018 -0.945 -0.337 -0.315 0.0000 1.0000 0.0000 11 H(1) Bbb -0.0012 -0.623 -0.222 -0.208 0.8345 0.0000 -0.5511 Bcc 0.0029 1.569 0.560 0.523 0.5511 0.0000 0.8345 Baa -0.0131 0.285 0.102 0.095 0.0000 1.0000 0.0000 12 Ag(107 Bbb -0.0099 0.215 0.077 0.072 1.0000 0.0000 -0.0051 Bcc 0.0230 -0.500 -0.178 -0.167 0.0051 0.0000 1.0000 Baa -0.0387 0.839 0.299 0.280 0.0000 1.0000 0.0000 13 Ag(107 Bbb -0.0385 0.835 0.298 0.278 0.9998 0.0000 -0.0191 Bcc 0.0771 -1.673 -0.597 -0.558 0.0191 0.0000 0.9998 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 07:37:28 2008, MaxMem= 6291456 cpu: 2.3 (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= 1596 NPrTT= 10946 LenC2= 1597 LenP2D= 10707. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Tue Jun 3 07:37:39 2008, MaxMem= 6291456 cpu: 9.5 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 3 07:37:39 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jun 3 07:45:13 2008, MaxMem= 6291456 cpu: 452.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.10739257D+00 2.70529960D-05-4.53093354D+00 Polarizability= 1.02198351D+02-6.99116920D-05 6.41203608D+01 1.69363286D+00 8.05028732D-04 1.74755902D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000487 -0.000000002 0.000005362 2 6 0.000005896 -0.000000001 0.000005258 3 6 0.000008986 -0.000000004 -0.000000279 4 6 0.000005506 -0.000000002 -0.000005473 5 6 -0.000000581 0.000000000 -0.000005224 6 7 -0.000003536 -0.000000002 -0.000000001 7 1 0.000013770 -0.000000003 -0.000000380 8 1 -0.000002890 0.000000003 0.000009395 9 1 0.000008295 -0.000000002 0.000009464 10 1 0.000007770 -0.000000002 -0.000009898 11 1 -0.000003361 0.000000003 -0.000009261 12 47 -0.000013473 0.000000012 0.000000394 13 47 -0.000025895 0.000000000 0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025895 RMS 0.000006841 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.735646D+00 2 0.000000D+00 0.158390D+00 3 0.703101D-01 -0.131556D-05 0.705521D+00 4 -0.133338D+00 0.000000D+00 0.231232D-01 0.750531D+00 5 0.000000D+00 -0.724569D-01 0.000000D+00 0.000000D+00 0.142678D+00 6 -0.365714D-01 0.000000D+00 -0.346153D+00 -0.421685D-01 -0.125844D-05 7 0.366048D-01 0.000000D+00 -0.713603D-01 -0.298161D+00 0.000000D+00 8 0.000000D+00 0.838181D-02 0.000000D+00 0.000000D+00 -0.685759D-01 9 -0.380111D-01 0.000000D+00 -0.240839D-01 -0.120329D+00 0.000000D+00 10 -0.151757D-01 0.000000D+00 0.194561D-01 -0.508115D-01 0.000000D+00 11 0.000000D+00 -0.930274D-02 0.000000D+00 0.000000D+00 0.666624D-02 12 0.392795D-01 0.000000D+00 -0.520736D-01 0.146080D-01 0.000000D+00 13 -0.852094D-01 0.000000D+00 0.253525D-01 -0.183529D-01 0.000000D+00 14 0.000000D+00 0.823657D-02 0.000000D+00 0.000000D+00 -0.929198D-02 15 -0.183380D-01 0.000000D+00 0.544234D-01 -0.210434D-01 0.000000D+00 16 -0.269682D+00 0.000000D+00 0.701125D-01 0.282202D-01 0.000000D+00 17 0.000000D+00 -0.712132D-01 0.000000D+00 0.000000D+00 0.199272D-01 18 0.941524D-01 0.000000D+00 -0.178106D+00 0.367519D-01 0.000000D+00 19 -0.466858D-02 0.000000D+00 -0.260341D-02 0.327869D-02 0.000000D+00 20 0.000000D+00 0.856918D-02 0.000000D+00 0.000000D+00 0.659521D-02 21 -0.177533D-02 0.000000D+00 0.803353D-03 0.482690D-02 0.000000D+00 22 -0.268220D+00 0.000000D+00 -0.132192D+00 0.489457D-02 0.000000D+00 23 0.000000D+00 -0.415539D-01 0.000000D+00 0.000000D+00 0.730755D-02 24 -0.139525D+00 0.000000D+00 -0.142071D+00 -0.271037D-01 0.000000D+00 25 0.384751D-02 0.000000D+00 -0.641630D-02 -0.283024D+00 0.000000D+00 26 0.000000D+00 0.200968D-02 0.000000D+00 0.000000D+00 -0.413606D-01 27 0.296329D-01 0.000000D+00 -0.881439D-02 0.128380D+00 0.000000D+00 28 0.359650D-03 0.000000D+00 0.111725D-02 -0.250599D-02 0.000000D+00 29 0.000000D+00 -0.477837D-03 0.000000D+00 0.000000D+00 0.774216D-02 30 0.147117D-02 0.000000D+00 -0.867094D-03 0.399095D-02 0.000000D+00 31 -0.102682D-02 0.000000D+00 -0.417734D-02 0.427183D-03 0.000000D+00 32 0.000000D+00 0.878074D-02 0.000000D+00 0.000000D+00 -0.361010D-03 33 -0.385056D-02 0.000000D+00 -0.426435D-03 -0.119482D-02 0.000000D+00 34 0.907716D-03 0.000000D+00 0.736052D-02 -0.118618D-02 0.000000D+00 35 0.000000D+00 0.655547D-03 0.000000D+00 0.000000D+00 0.116000D-02 36 0.356617D-02 0.000000D+00 -0.809804D-02 0.849087D-04 0.000000D+00 37 -0.457316D-04 0.000000D+00 -0.827262D-04 0.269427D-04 0.000000D+00 38 0.000000D+00 -0.194352D-04 0.000000D+00 0.000000D+00 -0.300311D-04 39 -0.341351D-03 0.000000D+00 -0.539222D-04 0.733394D-04 0.000000D+00 6 7 8 9 10 6 0.698374D+00 7 -0.664293D-01 0.672661D+00 8 0.000000D+00 0.000000D+00 0.153082D+00 9 -0.183452D+00 0.248451D-02 -0.134246D-05 0.769378D+00 10 -0.863748D-02 -0.288142D+00 0.000000D+00 0.125755D+00 0.754286D+00 11 0.000000D+00 0.000000D+00 -0.685476D-01 0.000000D+00 0.000000D+00 12 0.640754D-01 0.718542D-01 0.000000D+00 -0.193485D+00 0.393166D-01 13 -0.410842D-01 0.421031D-01 0.000000D+00 0.345824D-01 -0.132911D+00 14 0.000000D+00 0.000000D+00 0.836875D-02 0.000000D+00 0.000000D+00 15 -0.488934D-01 0.679165D-01 0.000000D+00 -0.296207D-01 -0.342131D-01 16 0.856325D-01 -0.771141D-01 0.000000D+00 0.209642D-02 0.216457D-01 17 0.000000D+00 0.000000D+00 -0.103491D-01 0.000000D+00 0.000000D+00 18 -0.357813D-01 0.212328D-02 0.000000D+00 0.464408D-02 -0.398327D-01 19 -0.291958D-01 -0.594003D-01 0.000000D+00 -0.762860D-02 0.450562D-02 20 0.000000D+00 0.000000D+00 -0.462323D-01 0.000000D+00 0.000000D+00 21 -0.735588D-02 -0.764555D-02 0.000000D+00 -0.355506D+00 -0.545091D-02 22 0.603557D-02 0.716394D-03 0.000000D+00 0.130955D-02 0.481214D-03 23 0.000000D+00 0.000000D+00 0.736576D-02 0.000000D+00 0.000000D+00 24 -0.881049D-02 0.100717D-02 0.000000D+00 -0.531965D-02 0.115788D-02 25 0.129561D+00 -0.150104D-01 0.000000D+00 0.162301D-01 -0.285478D-02 26 0.000000D+00 0.000000D+00 0.457561D-02 0.000000D+00 0.000000D+00 27 -0.132622D+00 -0.177304D-01 0.000000D+00 0.114600D-01 -0.392445D-02 28 0.301458D-02 -0.148890D-01 0.000000D+00 -0.148632D-01 -0.295861D+00 29 0.000000D+00 0.000000D+00 0.457980D-02 0.000000D+00 0.000000D+00 30 -0.153976D-02 0.190990D-01 0.000000D+00 0.113000D-01 -0.119996D+00 31 0.247424D-03 0.576677D-03 0.000000D+00 -0.161847D-02 0.595929D-02 32 0.000000D+00 0.000000D+00 0.736255D-02 0.000000D+00 0.000000D+00 33 -0.336702D-03 -0.131147D-02 0.000000D+00 -0.517482D-02 0.263187D-01 34 -0.370991D-03 0.400036D-04 0.000000D+00 -0.788587D-05 -0.114658D-02 35 0.000000D+00 0.000000D+00 -0.825350D-05 0.000000D+00 0.000000D+00 36 0.254771D-02 -0.784054D-05 0.000000D+00 -0.151835D-03 0.129418D-03 37 -0.331788D-04 0.159130D-04 0.000000D+00 0.000000D+00 0.248884D-04 38 0.000000D+00 0.000000D+00 -0.279968D-05 0.000000D+00 0.000000D+00 39 -0.509320D-04 0.000000D+00 0.000000D+00 0.122874D-04 -0.786049D-04 11 12 13 14 15 11 0.142673D+00 12 -0.127809D-05 0.693970D+00 13 0.000000D+00 0.256557D-01 0.728272D+00 14 -0.724431D-01 0.000000D+00 0.000000D+00 0.158437D+00 15 0.000000D+00 -0.346042D+00 -0.713406D-01 -0.139305D-05 0.712589D+00 16 0.000000D+00 -0.886475D-01 -0.278142D+00 0.000000D+00 -0.650136D-01 17 0.199271D-01 0.000000D+00 0.000000D+00 -0.712137D-01 0.000000D+00 18 0.000000D+00 -0.292370D-01 -0.889833D-01 0.000000D+00 -0.170031D+00 19 0.000000D+00 0.285598D-01 -0.442357D-02 0.000000D+00 0.287408D-02 20 0.658630D-02 0.000000D+00 0.000000D+00 0.857030D-02 0.000000D+00 21 0.000000D+00 -0.858192D-02 0.205129D-02 0.000000D+00 0.559482D-03 22 0.000000D+00 -0.278611D-03 -0.626503D-03 0.000000D+00 0.418875D-02 23 -0.358923D-03 0.000000D+00 0.000000D+00 0.877730D-02 0.000000D+00 24 0.000000D+00 -0.376012D-03 0.384691D-02 0.000000D+00 -0.837223D-03 25 0.000000D+00 -0.294273D-02 0.216620D-03 0.000000D+00 -0.117156D-02 26 0.773659D-02 0.000000D+00 0.000000D+00 -0.478849D-03 0.000000D+00 27 0.000000D+00 -0.118688D-02 -0.152779D-02 0.000000D+00 -0.732075D-03 28 0.000000D+00 -0.121201D+00 0.262833D-02 0.000000D+00 0.583003D-02 29 -0.413630D-01 0.000000D+00 0.000000D+00 0.200307D-02 0.000000D+00 30 0.000000D+00 -0.119710D+00 -0.302357D-01 0.000000D+00 -0.758211D-02 31 0.000000D+00 -0.682123D-02 -0.253802D+00 0.000000D+00 0.137988D+00 32 0.729293D-02 0.000000D+00 0.000000D+00 -0.415846D-01 0.000000D+00 33 0.000000D+00 -0.981912D-02 0.145329D+00 0.000000D+00 -0.156462D+00 34 0.000000D+00 0.587498D-03 0.272025D-03 0.000000D+00 -0.776348D-02 35 0.116440D-02 0.000000D+00 0.000000D+00 0.637584D-03 0.000000D+00 36 0.000000D+00 0.251404D-02 -0.398506D-02 0.000000D+00 -0.729029D-02 37 0.000000D+00 0.292996D-04 -0.244372D-04 0.000000D+00 0.860344D-04 38 -0.309445D-04 0.000000D+00 0.000000D+00 -0.183972D-04 0.000000D+00 39 0.000000D+00 -0.478161D-04 0.338779D-03 0.000000D+00 -0.809383D-04 16 17 18 19 20 16 0.627621D+00 17 0.000000D+00 0.110599D+00 18 -0.371156D-02 -0.103013D-05 0.454055D+00 19 -0.952721D-03 0.000000D+00 0.490257D-04 0.599344D-01 20 0.000000D+00 -0.316132D-02 0.000000D+00 0.000000D+00 0.284734D-01 21 0.511136D-04 0.000000D+00 0.973160D-03 0.797430D-02 0.000000D+00 22 -0.253918D-01 0.000000D+00 -0.122065D-01 0.960487D-04 0.000000D+00 23 0.000000D+00 -0.330722D-02 0.000000D+00 0.000000D+00 -0.639724D-03 24 0.263420D-01 0.000000D+00 0.970189D-02 -0.127333D-02 0.000000D+00 25 0.222441D-02 0.000000D+00 -0.161968D-02 0.753322D-03 0.000000D+00 26 0.000000D+00 0.847065D-02 0.000000D+00 0.000000D+00 -0.396460D-02 27 -0.185967D-03 0.000000D+00 -0.599545D-02 0.321614D-03 0.000000D+00 28 0.229455D-02 0.000000D+00 0.119363D-02 0.754977D-03 0.000000D+00 29 0.000000D+00 0.846690D-02 0.000000D+00 0.000000D+00 -0.396619D-02 30 -0.254161D-03 0.000000D+00 -0.607747D-02 -0.316763D-03 0.000000D+00 31 -0.259850D-01 0.000000D+00 0.141350D-01 0.154401D-03 0.000000D+00 32 0.000000D+00 -0.327226D-02 0.000000D+00 0.000000D+00 -0.639471D-03 33 -0.243683D-01 0.000000D+00 0.104314D-01 0.123774D-02 0.000000D+00 34 -0.534641D-02 0.000000D+00 -0.201625D-02 -0.333761D-04 0.000000D+00 35 0.000000D+00 -0.542954D-02 0.000000D+00 0.000000D+00 -0.196469D-03 36 -0.205169D-02 0.000000D+00 -0.541996D-01 0.109514D-05 0.000000D+00 37 0.608395D-03 0.000000D+00 -0.352569D-04 0.113486D-05 0.000000D+00 38 0.000000D+00 0.555466D-03 0.000000D+00 0.000000D+00 0.573917D-05 39 -0.180483D-05 0.000000D+00 -0.377168D-03 0.000000D+00 0.000000D+00 21 22 23 24 25 21 0.368463D+00 22 0.127352D-03 0.288786D+00 23 0.000000D+00 0.000000D+00 0.265946D-01 24 -0.492592D-03 0.133869D+00 0.000000D+00 0.147499D+00 25 -0.303035D-03 0.706261D-03 0.000000D+00 0.312728D-03 0.293791D+00 26 0.000000D+00 0.000000D+00 -0.344986D-02 0.000000D+00 0.000000D+00 27 0.828146D-03 -0.453741D-03 0.000000D+00 0.408347D-03 -0.134307D+00 28 0.303764D-03 0.631018D-05 0.000000D+00 -0.112648D-03 -0.675572D-03 29 0.000000D+00 0.000000D+00 -0.152178D-02 0.000000D+00 0.000000D+00 30 0.829354D-03 -0.125038D-03 0.000000D+00 0.142360D-03 0.618708D-03 31 -0.161057D-03 -0.746092D-03 0.000000D+00 0.552240D-03 0.193027D-04 32 0.000000D+00 0.000000D+00 0.748933D-03 0.000000D+00 0.000000D+00 33 -0.549428D-03 -0.492035D-03 0.000000D+00 0.483526D-03 0.118277D-03 34 0.117001D-05 -0.739007D-03 0.000000D+00 0.958543D-03 0.872262D-05 35 0.000000D+00 0.000000D+00 0.238566D-04 0.000000D+00 0.000000D+00 36 0.280371D-04 0.178321D-03 0.000000D+00 -0.349786D-03 -0.867152D-04 37 0.000000D+00 0.364321D-04 0.000000D+00 -0.321935D-04 -0.234637D-05 38 0.000000D+00 0.000000D+00 0.133581D-04 0.000000D+00 0.000000D+00 39 0.121226D-05 0.395191D-04 0.000000D+00 0.213399D-04 0.643612D-05 26 27 28 29 30 26 0.279144D-01 27 0.000000D+00 0.135896D+00 28 0.000000D+00 -0.562744D-03 0.307175D+00 29 -0.170201D-04 0.000000D+00 0.000000D+00 0.279143D-01 30 0.000000D+00 0.411039D-03 0.125517D+00 0.000000D+00 0.122480D+00 31 0.000000D+00 0.132515D-03 0.711793D-03 0.000000D+00 0.439979D-03 32 -0.152099D-02 0.000000D+00 0.000000D+00 -0.344791D-02 0.000000D+00 33 0.000000D+00 0.128647D-03 -0.329877D-03 0.000000D+00 0.385137D-03 34 0.000000D+00 0.220889D-03 0.294919D-05 0.000000D+00 -0.204477D-03 35 0.705056D-04 0.000000D+00 0.000000D+00 0.730012D-04 0.000000D+00 36 0.000000D+00 0.241702D-03 0.997228D-04 0.000000D+00 0.250115D-03 37 0.000000D+00 0.420153D-05 -0.278318D-05 0.000000D+00 -0.468788D-05 38 0.144568D-04 0.000000D+00 0.000000D+00 0.144751D-04 0.000000D+00 39 0.000000D+00 -0.228149D-04 -0.722813D-05 0.000000D+00 -0.223592D-04 31 32 33 34 35 31 0.274550D+00 32 0.000000D+00 0.265891D-01 33 -0.140514D+00 0.000000D+00 0.161607D+00 34 -0.873977D-03 0.000000D+00 -0.973797D-03 0.917942D-02 35 0.000000D+00 0.373321D-04 0.000000D+00 0.000000D+00 0.269791D-02 36 -0.162832D-03 0.000000D+00 -0.290886D-03 0.274528D-02 0.000000D+00 37 0.353922D-04 0.000000D+00 0.313285D-04 -0.108531D-02 0.000000D+00 38 0.000000D+00 0.146095D-04 0.000000D+00 0.000000D+00 -0.885871D-03 39 -0.404347D-04 0.000000D+00 0.239997D-04 -0.537034D-03 0.000000D+00 36 37 38 39 36 0.951974D-01 37 -0.510776D-03 0.411510D-03 38 0.000000D+00 0.000000D+00 0.369374D-03 39 -0.303985D-01 0.547938D-03 0.000000D+00 0.309956D-01 Leave Link 716 at Tue Jun 3 07:45:13 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 Tue Jun 3 07:45:13 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. 108 basis functions, 270 primitive gaussians, 112 cartesian basis functions 40 alpha electrons 39 beta electrons nuclear repulsion energy 460.3505964303 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 13 NActive= 13 NUniq= 13 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 07:45:16 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= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7830. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 839 NPtTot= 127964 NUsed= 131767 NTot= 131783 NSgBfM= 112 112 112 112. Leave Link 302 at Tue Jun 3 07:45:19 2008, MaxMem= 6291456 cpu: 2.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 460.6742299280 hartrees. Leave Link 303 at Tue Jun 3 07:45:19 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7514 Leave Link 401 at Tue Jun 3 07:45:20 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 131766 words used for storage of precomputed grid. IEnd= 988269 IEndB= 988269 NGot= 6291456 MDV= 6127644 LenX= 6127644 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= -539.594621850490 DIIS: error= 1.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -539.594621850490 IErMin= 1 ErrMin= 1.22D-03 ErrMax= 1.22D-03 EMaxC= 1.00D-01 BMatC= 2.21D-04 BMatP= 2.21D-04 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= 0.156 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 GapD= 0.104 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.53D-04 MaxDP=5.97D-03 OVMax= 1.64D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.53D-04 CP: 1.00D+00 E= -539.594670753255 Delta-E= -0.000048902765 Rises=F Damp=F DIIS: error= 1.67D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -539.594670753255 IErMin= 1 ErrMin= 1.22D-03 ErrMax= 1.67D-03 EMaxC= 1.00D-01 BMatC= 3.45D-04 BMatP= 2.21D-04 IDIUse=3 WtCom= 1.97D-01 WtEn= 8.03D-01 Coeff-Com: 0.567D+00 0.433D+00 Coeff-En: 0.397D+00 0.603D+00 Coeff: 0.430D+00 0.570D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.01D-04 MaxDP=4.02D-03 DE=-4.89D-05 OVMax= 9.54D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.26D-04 CP: 1.00D+00 5.54D-01 E= -539.594753450537 Delta-E= -0.000082697282 Rises=F Damp=F DIIS: error= 1.01D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -539.594753450537 IErMin= 3 ErrMin= 1.01D-03 ErrMax= 1.01D-03 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 2.21D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: 0.179D+00 0.379D+00 0.442D+00 Coeff-En: 0.000D+00 0.305D+00 0.695D+00 Coeff: 0.177D+00 0.379D+00 0.444D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=6.77D-05 MaxDP=1.67D-03 DE=-8.27D-05 OVMax= 3.51D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.93D-05 CP: 1.00D+00 6.46D-01 5.89D-01 E= -539.594804234194 Delta-E= -0.000050783658 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -539.594804234194 IErMin= 4 ErrMin= 2.23D-05 ErrMax= 2.23D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 1.66D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-02-0.278D-02 0.152D-01 0.990D+00 Coeff: -0.212D-02-0.278D-02 0.152D-01 0.990D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.47D-06 MaxDP=1.15D-04 DE=-5.08D-05 OVMax= 2.95D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.80D-06 CP: 1.00D+00 6.45D-01 6.04D-01 1.05D+00 E= -539.594804289976 Delta-E= -0.000000055781 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -539.594804289976 IErMin= 5 ErrMin= 1.70D-05 ErrMax= 1.70D-05 EMaxC= 1.00D-01 BMatC= 5.38D-08 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-02-0.836D-02-0.579D-03 0.509D+00 0.504D+00 Coeff: -0.396D-02-0.836D-02-0.579D-03 0.509D+00 0.504D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=5.48D-05 DE=-5.58D-08 OVMax= 6.74D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.47D-06 CP: 1.00D+00 6.44D-01 6.04D-01 1.05D+00 9.19D-01 E= -539.594804301227 Delta-E= -0.000000011251 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -539.594804301227 IErMin= 6 ErrMin= 1.06D-05 ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 5.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-02-0.475D-02-0.527D-02 0.315D-01 0.356D+00 0.624D+00 Coeff: -0.179D-02-0.475D-02-0.527D-02 0.315D-01 0.356D+00 0.624D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=7.93D-07 MaxDP=2.44D-05 DE=-1.13D-08 OVMax= 3.37D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.48D-07 CP: 1.00D+00 6.44D-01 6.05D-01 1.06D+00 1.00D+00 CP: 7.21D-01 E= -539.594804305794 Delta-E= -0.000000004567 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -539.594804305794 IErMin= 7 ErrMin= 2.39D-06 ErrMax= 2.39D-06 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.605D-03-0.190D-02-0.299D-02-0.381D-01 0.153D+00 0.364D+00 Coeff-Com: 0.526D+00 Coeff: -0.605D-03-0.190D-02-0.299D-02-0.381D-01 0.153D+00 0.364D+00 Coeff: 0.526D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=6.48D-06 DE=-4.57D-09 OVMax= 1.09D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.37D-07 CP: 1.00D+00 6.44D-01 6.05D-01 1.06D+00 1.01D+00 CP: 7.76D-01 9.53D-01 E= -539.594804306212 Delta-E= -0.000000000419 Rises=F Damp=F DIIS: error= 6.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -539.594804306212 IErMin= 8 ErrMin= 6.34D-07 ErrMax= 6.34D-07 EMaxC= 1.00D-01 BMatC= 8.09D-11 BMatP= 1.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03 0.238D-03 0.171D-03-0.143D-01-0.234D-01-0.120D-01 Coeff-Com: 0.166D+00 0.883D+00 Coeff: 0.118D-03 0.238D-03 0.171D-03-0.143D-01-0.234D-01-0.120D-01 Coeff: 0.166D+00 0.883D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=4.18D-06 DE=-4.19D-10 OVMax= 7.71D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.21D-08 CP: 1.00D+00 6.44D-01 6.05D-01 1.06D+00 1.03D+00 CP: 7.97D-01 1.05D+00 9.27D-01 E= -539.594804306323 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -539.594804306323 IErMin= 9 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 6.87D-12 BMatP= 8.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.752D-04 0.186D-03 0.208D-03-0.431D-02-0.163D-01-0.201D-01 Coeff-Com: 0.433D-01 0.366D+00 0.631D+00 Coeff: 0.752D-04 0.186D-03 0.208D-03-0.431D-02-0.163D-01-0.201D-01 Coeff: 0.433D-01 0.366D+00 0.631D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=7.86D-07 DE=-1.11D-10 OVMax= 1.28D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.74D-08 CP: 1.00D+00 6.44D-01 6.05D-01 1.06D+00 1.03D+00 CP: 8.00D-01 1.06D+00 9.63D-01 1.00D+00 E= -539.594804306578 Delta-E= -0.000000000255 Rises=F Damp=F DIIS: error= 7.34D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -539.594804306578 IErMin=10 ErrMin= 7.34D-08 ErrMax= 7.34D-08 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 6.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-04 0.437D-04 0.671D-04 0.967D-03-0.277D-02-0.708D-02 Coeff-Com: -0.148D-01-0.911D-02 0.295D+00 0.738D+00 Coeff: 0.116D-04 0.437D-04 0.671D-04 0.967D-03-0.277D-02-0.708D-02 Coeff: -0.148D-01-0.911D-02 0.295D+00 0.738D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=4.83D-07 DE=-2.55D-10 OVMax= 7.19D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 6.12D-09 CP: 1.00D+00 6.44D-01 6.05D-01 1.06D+00 1.03D+00 CP: 8.00D-01 1.07D+00 9.76D-01 1.11D+00 9.31D-01 E= -539.594804306466 Delta-E= 0.000000000112 Rises=F Damp=F DIIS: error= 3.20D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -539.594804306578 IErMin=11 ErrMin= 3.20D-08 ErrMax= 3.20D-08 EMaxC= 1.00D-01 BMatC= 1.57D-13 BMatP= 1.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-06 0.941D-05 0.181D-04 0.848D-03-0.214D-03-0.197D-02 Coeff-Com: -0.106D-01-0.320D-01 0.990D-01 0.358D+00 0.586D+00 Coeff: 0.277D-06 0.941D-05 0.181D-04 0.848D-03-0.214D-03-0.197D-02 Coeff: -0.106D-01-0.320D-01 0.990D-01 0.358D+00 0.586D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=3.06D-09 MaxDP=1.05D-07 DE= 1.12D-10 OVMax= 1.36D-07 SCF Done: E(UB+HF-LYP) = -539.594804306 A.U. after 11 cycles Convg = 0.3059D-08 -V/T = 2.5208 S**2 = 0.7514 KE= 3.548142006448D+02 PE=-2.110849394194D+03 EE= 7.557661593148D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7514, after 0.7500 Leave Link 502 at Tue Jun 3 07:49:32 2008, MaxMem= 6291456 cpu: 251.1 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 40 NBE= 39 NFC= 0 NFV= 0 NROrb= 108 NOA= 40 NOB= 39 NVA= 68 NVB= 69 Leave Link 801 at Tue Jun 3 07:49:32 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 13. Will process 14 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7830. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Tue Jun 3 07:49:36 2008, MaxMem= 6291456 cpu: 3.9 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 13. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jun 3 07:49:41 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 13. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291376. G2DrvN: will do 14 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 Tue Jun 3 07:55:56 2008, MaxMem= 6291456 cpu: 373.5 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291376 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. 2 vectors were produced by pass 11. 2 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= 6.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.102159D+03 2 0.000000D+00 0.641004D+02 3 0.132189D+01 -0.391785D-03 0.174702D+03 Isotropic polarizability for W= 0.000000 113.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jun 3 08:00:02 2008, MaxMem= 6291456 cpu: 244.3 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.52918 -10.39430 -10.39201 -10.36440 -10.35788 Alpha occ. eigenvalues -- -10.35518 -3.78919 -3.77530 -2.43153 -2.42728 Alpha occ. eigenvalues -- -2.42724 -2.41568 -2.41412 -2.41314 -1.11682 Alpha occ. eigenvalues -- -0.95933 -0.92498 -0.79197 -0.78485 -0.68869 Alpha occ. eigenvalues -- -0.64154 -0.62177 -0.59070 -0.58084 -0.56424 Alpha occ. eigenvalues -- -0.53672 -0.52703 -0.52603 -0.52049 -0.51683 Alpha occ. eigenvalues -- -0.51682 -0.50590 -0.50104 -0.50053 -0.49680 Alpha occ. eigenvalues -- -0.49676 -0.44235 -0.43585 -0.41997 -0.38229 Alpha virt. eigenvalues -- -0.22585 -0.19527 -0.17358 -0.16880 -0.16847 Alpha virt. eigenvalues -- -0.10842 -0.10594 -0.10043 -0.07438 -0.04038 Alpha virt. eigenvalues -- -0.03440 -0.03059 -0.02283 -0.01074 0.00323 Alpha virt. eigenvalues -- 0.00327 0.02055 0.03547 0.05318 0.07818 Alpha virt. eigenvalues -- 0.07877 0.10411 0.11294 0.14456 0.16141 Alpha virt. eigenvalues -- 0.17604 0.18379 0.20846 0.22531 0.22765 Alpha virt. eigenvalues -- 0.23135 0.25998 0.27110 0.27226 0.28402 Alpha virt. eigenvalues -- 0.30782 0.31691 0.35950 0.37399 0.37704 Alpha virt. eigenvalues -- 0.37944 0.41155 0.44003 0.44582 0.45735 Alpha virt. eigenvalues -- 0.47152 0.49958 0.51038 0.51431 0.53460 Alpha virt. eigenvalues -- 0.55471 0.63480 0.66125 0.66616 0.73819 Alpha virt. eigenvalues -- 0.82276 0.92558 0.92627 0.95908 0.97423 Alpha virt. eigenvalues -- 1.01148 1.05851 1.06116 1.12148 1.25897 Alpha virt. eigenvalues -- 1.37469 1.53465 1.96842 Beta occ. eigenvalues -- -14.52835 -10.39432 -10.39203 -10.36443 -10.35785 Beta occ. eigenvalues -- -10.35514 -3.78769 -3.77509 -2.42940 -2.42681 Beta occ. eigenvalues -- -2.42676 -2.41551 -2.41420 -2.41325 -1.11596 Beta occ. eigenvalues -- -0.95905 -0.92486 -0.79175 -0.78457 -0.68814 Beta occ. eigenvalues -- -0.64125 -0.62159 -0.59062 -0.57871 -0.56372 Beta occ. eigenvalues -- -0.53283 -0.52304 -0.52183 -0.52008 -0.51265 Beta occ. eigenvalues -- -0.51264 -0.50337 -0.49980 -0.49916 -0.49563 Beta occ. eigenvalues -- -0.49548 -0.44191 -0.43284 -0.42002 Beta virt. eigenvalues -- -0.31640 -0.21385 -0.19435 -0.16884 -0.16174 Beta virt. eigenvalues -- -0.15679 -0.10411 -0.10152 -0.09731 -0.07230 Beta virt. eigenvalues -- -0.03704 -0.03205 -0.02607 -0.01920 -0.00473 Beta virt. eigenvalues -- 0.00366 0.00765 0.02109 0.03602 0.05369 Beta virt. eigenvalues -- 0.07822 0.08316 0.10452 0.11362 0.14488 Beta virt. eigenvalues -- 0.16216 0.17603 0.18521 0.20843 0.22646 Beta virt. eigenvalues -- 0.22841 0.23169 0.26032 0.27162 0.27244 Beta virt. eigenvalues -- 0.28468 0.30952 0.31749 0.35974 0.38366 Beta virt. eigenvalues -- 0.38707 0.39009 0.42113 0.44073 0.45152 Beta virt. eigenvalues -- 0.46312 0.47348 0.50185 0.51201 0.51759 Beta virt. eigenvalues -- 0.54333 0.55514 0.63652 0.66319 0.67147 Beta virt. eigenvalues -- 0.74157 0.82688 0.92626 0.92690 0.95911 Beta virt. eigenvalues -- 0.97419 1.01179 1.05974 1.06119 1.12318 Beta virt. eigenvalues -- 1.25904 1.37529 1.53606 1.97277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.201165 0.478343 -0.070718 -0.023759 -0.163182 0.406136 2 C 0.478343 5.006285 0.517363 -0.049487 -0.023229 -0.044944 3 C -0.070718 0.517363 4.976547 0.516685 -0.072430 -0.031446 4 C -0.023759 -0.049487 0.516685 5.018460 0.479422 -0.046105 5 C -0.163182 -0.023229 -0.072430 0.479422 5.207697 0.408983 6 N 0.406136 -0.044944 -0.031446 -0.046105 0.408983 6.477820 7 H 0.004383 -0.024534 0.332661 -0.026221 0.004305 -0.000191 8 H 0.334371 -0.028639 0.005512 -0.000589 0.003441 -0.027750 9 H -0.021524 0.325906 -0.016390 0.003975 0.000691 0.003166 10 H 0.000654 0.004047 -0.015273 0.323238 -0.022507 0.003303 11 H 0.003605 -0.000669 0.005469 -0.030038 0.332203 -0.027442 12 Ag -0.008523 0.001132 -0.003154 0.001133 -0.008847 0.145676 13 Ag 0.000805 -0.000045 -0.000049 -0.000052 0.000662 -0.003839 7 8 9 10 11 12 1 C 0.004383 0.334371 -0.021524 0.000654 0.003605 -0.008523 2 C -0.024534 -0.028639 0.325906 0.004047 -0.000669 0.001132 3 C 0.332661 0.005512 -0.016390 -0.015273 0.005469 -0.003154 4 C -0.026221 -0.000589 0.003975 0.323238 -0.030038 0.001133 5 C 0.004305 0.003441 0.000691 -0.022507 0.332203 -0.008847 6 N -0.000191 -0.027750 0.003166 0.003303 -0.027442 0.145676 7 H 0.442455 -0.000056 -0.001966 -0.001918 -0.000060 0.000222 8 H -0.000056 0.454312 0.000221 0.000002 -0.000116 0.000376 9 H -0.001966 0.000221 0.436015 -0.000081 0.000002 0.000699 10 H -0.001918 0.000002 -0.000081 0.452190 0.000460 0.000772 11 H -0.000060 -0.000116 0.000002 0.000460 0.469112 0.000955 12 Ag 0.000222 0.000376 0.000699 0.000772 0.000955 18.329662 13 Ag -0.000006 0.000192 0.000032 0.000034 0.000215 0.140058 13 1 C 0.000805 2 C -0.000045 3 C -0.000049 4 C -0.000052 5 C 0.000662 6 N -0.003839 7 H -0.000006 8 H 0.000192 9 H 0.000032 10 H 0.000034 11 H 0.000215 12 Ag 0.140058 13 Ag 18.536814 Mulliken atomic charges: 1 1 C -0.141756 2 C -0.161530 3 C -0.144777 4 C -0.166664 5 C -0.147209 6 N -0.263368 7 H 0.270926 8 H 0.258726 9 H 0.269253 10 H 0.255079 11 H 0.246304 12 Ag 0.399839 13 Ag 0.325178 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.116970 2 C 0.107723 3 C 0.126149 4 C 0.088414 5 C 0.099095 6 N -0.263368 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.399839 13 Ag 0.325178 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000237 0.000117 0.000150 -0.000132 0.001495 -0.005507 2 C 0.000117 0.002031 -0.000146 0.000019 -0.000102 -0.000095 3 C 0.000150 -0.000146 -0.001893 -0.000192 0.000196 -0.000088 4 C -0.000132 0.000019 -0.000192 0.001801 0.000317 -0.000034 5 C 0.001495 -0.000102 0.000196 0.000317 -0.000295 -0.005042 6 N -0.005507 -0.000095 -0.000088 -0.000034 -0.005042 0.053135 7 H 0.000013 -0.000013 0.000084 -0.000018 0.000009 -0.000007 8 H -0.000201 0.000063 -0.000008 -0.000001 0.000077 -0.000404 9 H -0.000270 0.000159 -0.000025 -0.000006 0.000002 0.000015 10 H 0.000000 -0.000007 -0.000037 0.000162 -0.000280 0.000016 11 H 0.000086 -0.000001 -0.000013 0.000041 -0.000290 -0.000425 12 Ag 0.001819 -0.000009 -0.000022 -0.000027 0.001603 -0.010869 13 Ag 0.001035 0.000020 -0.000010 0.000007 0.000906 -0.004444 7 8 9 10 11 12 1 C 0.000013 -0.000201 -0.000270 0.000000 0.000086 0.001819 2 C -0.000013 0.000063 0.000159 -0.000007 -0.000001 -0.000009 3 C 0.000084 -0.000008 -0.000025 -0.000037 -0.000013 -0.000022 4 C -0.000018 -0.000001 -0.000006 0.000162 0.000041 -0.000027 5 C 0.000009 0.000077 0.000002 -0.000280 -0.000290 0.001603 6 N -0.000007 -0.000404 0.000015 0.000016 -0.000425 -0.010869 7 H 0.000102 0.000000 -0.000008 -0.000009 0.000000 -0.000026 8 H 0.000000 0.000649 0.000020 0.000000 0.000001 0.000403 9 H -0.000008 0.000020 0.000250 0.000000 0.000000 0.000084 10 H -0.000009 0.000000 0.000000 0.000262 0.000023 0.000093 11 H 0.000000 0.000001 0.000000 0.000023 0.000710 0.000495 12 Ag -0.000026 0.000403 0.000084 0.000093 0.000495 0.146652 13 Ag -0.000001 0.000190 0.000008 0.000008 0.000216 0.133648 13 1 C 0.001035 2 C 0.000020 3 C -0.000010 4 C 0.000007 5 C 0.000906 6 N -0.004444 7 H -0.000001 8 H 0.000190 9 H 0.000008 10 H 0.000008 11 H 0.000216 12 Ag 0.133648 13 Ag 0.566702 Mulliken atomic spin densities: 1 1 C -0.001158 2 C 0.002036 3 C -0.002005 4 C 0.001937 5 C -0.001404 6 N 0.026249 7 H 0.000125 8 H 0.000788 9 H 0.000228 10 H 0.000231 11 H 0.000843 12 Ag 0.273844 13 Ag 0.698285 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.091811 2 C -0.107502 3 C 0.128395 4 C -0.112488 5 C 0.088255 6 N -0.382697 7 H 0.085003 8 H 0.085878 9 H 0.087044 10 H 0.072898 11 H 0.075051 12 Ag 0.552498 13 Ag 0.335856 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.177689 2 C -0.020459 3 C 0.213398 4 C -0.039590 5 C 0.163305 6 N -0.382697 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.552498 13 Ag 0.335856 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 3688.9930 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8657 Y= 0.0001 Z= -11.5237 Tot= 12.5089 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.7109 YY= -73.2982 ZZ= 18.7615 XY= 0.0001 XZ= -10.9145 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9617 YY= -36.5490 ZZ= 55.5107 XY= 0.0001 XZ= -10.9145 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -200.4355 YYY= -0.0024 ZZZ= -53.3580 XYY= -83.2806 XXY= -0.0007 XXZ= 127.2349 XZZ= 9.0612 YZZ= 0.0014 YYZ= 129.0312 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -723.2575 YYYY= -78.3563 ZZZZ= -1868.8001 XXXY= -0.0025 XXXZ= 419.7784 YYYX= -0.0026 YYYZ= 0.0108 ZZZX= -26.9088 ZZZY= -0.0030 XXYY= -165.4667 XXZZ= -834.8611 YYZZ= -821.9506 XXYZ= 0.0032 YYXZ= 133.2348 ZZXY= 0.0013 N-N= 4.606742299280D+02 E-N=-2.110849391763D+03 KE= 3.548142006448D+02 Exact polarizability: 102.159 0.000 64.100 1.322 0.000 174.702 Approx polarizability: 159.836 0.000 81.686 0.721 0.000 209.333 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00100 -1.12697 -0.40213 -0.37592 2 C(13) 0.00067 0.75028 0.26772 0.25027 3 C(13) -0.00027 -0.30168 -0.10765 -0.10063 4 C(13) 0.00064 0.71461 0.25499 0.23837 5 C(13) -0.00104 -1.17218 -0.41826 -0.39100 6 N(14) 0.03911 12.63721 4.50927 4.21532 7 H(1) 0.00005 0.20875 0.07449 0.06963 8 H(1) 0.00012 0.53163 0.18970 0.17733 9 H(1) 0.00012 0.53703 0.19163 0.17914 10 H(1) 0.00012 0.52827 0.18850 0.17621 11 H(1) 0.00011 0.48440 0.17284 0.16158 12 Ag(107 0.00005 -0.00972 -0.00347 -0.00324 13 Ag(107 0.00015 -0.02774 -0.00990 -0.00925 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001912 -0.005083 0.003171 2 Atom -0.001838 -0.000504 0.002341 3 Atom 0.000422 -0.002515 0.002093 4 Atom -0.001702 -0.000489 0.002192 5 Atom 0.002342 -0.005080 0.002738 6 Atom -0.035737 -0.026025 0.061762 7 Atom -0.000214 -0.000349 0.000563 8 Atom -0.000087 -0.001757 0.001844 9 Atom -0.000174 -0.000561 0.000735 10 Atom -0.000135 -0.000559 0.000693 11 Atom 0.000048 -0.001790 0.001743 12 Atom -0.009901 -0.013127 0.023028 13 Atom -0.038401 -0.038689 0.077090 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.003359 0.000000 2 Atom 0.000000 -0.000744 0.000000 3 Atom 0.000000 0.000039 0.000000 4 Atom 0.000000 0.000899 0.000000 5 Atom 0.000000 0.003297 0.000000 6 Atom 0.000000 0.002305 0.000000 7 Atom 0.000000 0.000018 0.000000 8 Atom 0.000000 -0.001797 0.000000 9 Atom 0.000000 -0.000549 0.000000 10 Atom 0.000000 0.000585 0.000000 11 Atom 0.000000 0.001890 0.000000 12 Atom 0.000000 -0.000891 0.000000 13 Atom 0.000000 0.002812 -0.000001 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -0.682 -0.243 -0.228 0.0000 1.0000 0.0000 1 C(13) Bbb -0.0009 -0.118 -0.042 -0.039 0.7695 0.0000 0.6387 Bcc 0.0060 0.800 0.285 0.267 -0.6387 0.0000 0.7695 Baa -0.0020 -0.264 -0.094 -0.088 0.9854 0.0000 0.1702 2 C(13) Bbb -0.0005 -0.068 -0.024 -0.023 0.0000 1.0000 0.0000 Bcc 0.0025 0.331 0.118 0.111 -0.1702 0.0000 0.9854 Baa -0.0025 -0.338 -0.120 -0.113 0.0000 1.0000 0.0000 3 C(13) Bbb 0.0004 0.056 0.020 0.019 0.9997 0.0000 -0.0233 Bcc 0.0021 0.281 0.100 0.094 0.0233 0.0000 0.9997 Baa -0.0019 -0.255 -0.091 -0.085 0.9767 0.0000 -0.2147 4 C(13) Bbb -0.0005 -0.066 -0.023 -0.022 0.0000 1.0000 0.0000 Bcc 0.0024 0.321 0.114 0.107 0.2147 0.0000 0.9767 Baa -0.0051 -0.682 -0.243 -0.227 0.0000 1.0000 0.0000 5 C(13) Bbb -0.0008 -0.102 -0.037 -0.034 0.7280 0.0000 -0.6856 Bcc 0.0058 0.784 0.280 0.262 0.6856 0.0000 0.7280 Baa -0.0358 -1.380 -0.493 -0.460 0.9997 0.0000 -0.0236 6 N(14) Bbb -0.0260 -1.004 -0.358 -0.335 0.0000 1.0000 0.0000 Bcc 0.0618 2.384 0.851 0.795 0.0236 0.0000 0.9997 Baa -0.0003 -0.186 -0.066 -0.062 0.0000 1.0000 0.0000 7 H(1) Bbb -0.0002 -0.114 -0.041 -0.038 0.9997 0.0000 -0.0236 Bcc 0.0006 0.300 0.107 0.100 0.0236 0.0000 0.9997 Baa -0.0018 -0.937 -0.334 -0.313 0.0000 1.0000 0.0000 8 H(1) Bbb -0.0012 -0.620 -0.221 -0.207 0.8583 0.0000 0.5131 Bcc 0.0029 1.557 0.556 0.519 -0.5131 0.0000 0.8583 Baa -0.0006 -0.299 -0.107 -0.100 0.0000 1.0000 0.0000 9 H(1) Bbb -0.0004 -0.231 -0.082 -0.077 0.9049 0.0000 0.4257 Bcc 0.0010 0.530 0.189 0.177 -0.4257 0.0000 0.9049 Baa -0.0006 -0.298 -0.106 -0.099 0.0000 1.0000 0.0000 10 H(1) Bbb -0.0004 -0.233 -0.083 -0.078 0.8881 0.0000 -0.4596 Bcc 0.0010 0.532 0.190 0.177 0.4596 0.0000 0.8881 Baa -0.0018 -0.955 -0.341 -0.319 0.0000 1.0000 0.0000 11 H(1) Bbb -0.0012 -0.628 -0.224 -0.209 0.8394 0.0000 -0.5436 Bcc 0.0030 1.583 0.565 0.528 0.5436 0.0000 0.8394 Baa -0.0131 0.285 0.102 0.095 0.0000 1.0000 0.0000 12 Ag(107 Bbb -0.0099 0.215 0.077 0.072 0.9996 0.0000 0.0270 Bcc 0.0231 -0.500 -0.178 -0.167 -0.0270 0.0000 0.9996 Baa -0.0387 0.839 0.300 0.280 0.0000 1.0000 0.0000 13 Ag(107 Bbb -0.0385 0.835 0.298 0.278 0.9997 0.0000 -0.0243 Bcc 0.0772 -1.674 -0.597 -0.558 0.0243 0.0000 0.9997 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 08:00:04 2008, MaxMem= 6291456 cpu: 2.0 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 1.91430015D+00 2.70525749D-05-4.53378998D+00 Polarizability= 1.02159460D+02 9.05714247D-07 6.41003797D+01 1.32188647D+00-3.91784816D-04 1.74701506D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244399 -0.000000001 -0.000498374 2 6 0.000024259 -0.000000003 0.000581146 3 6 -0.000259319 -0.000000004 -0.000004701 4 6 -0.000012884 -0.000000001 -0.000549138 5 6 -0.000246411 -0.000000001 0.000480778 6 7 0.000417120 -0.000000002 0.000027196 7 1 -0.000202723 -0.000000003 0.000007135 8 1 -0.000050701 0.000000003 0.000156183 9 1 -0.000029005 -0.000000002 -0.000067132 10 1 0.000006005 -0.000000002 0.000072135 11 1 -0.000039933 0.000000003 -0.000168842 12 47 -0.000489649 0.000000013 -0.000034213 13 47 -0.000762086 0.000000000 -0.000002172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762086 RMS 0.000248715 Leave Link 716 at Tue Jun 3 08:00:04 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 Tue Jun 3 08:00:04 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. 108 basis functions, 270 primitive gaussians, 112 cartesian basis functions 40 alpha electrons 39 beta electrons nuclear repulsion energy 460.3505964303 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 13 NActive= 13 NUniq= 13 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 08:00:06 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7830. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 839 NPtTot= 127964 NUsed= 131767 NTot= 131783 NSgBfM= 112 112 112 112. Leave Link 302 at Tue Jun 3 08:00:10 2008, MaxMem= 6291456 cpu: 3.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 460.0269629326 hartrees. Leave Link 303 at Tue Jun 3 08:00:10 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7514 Leave Link 401 at Tue Jun 3 08:00:11 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 131766 words used for storage of precomputed grid. IEnd= 988269 IEndB= 988269 NGot= 6291456 MDV= 6127644 LenX= 6127644 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= -539.602586640126 DIIS: error= 1.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -539.602586640126 IErMin= 1 ErrMin= 1.22D-03 ErrMax= 1.22D-03 EMaxC= 1.00D-01 BMatC= 2.21D-04 BMatP= 2.21D-04 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= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 GapD= 0.103 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.53D-04 MaxDP=5.98D-03 OVMax= 1.64D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.53D-04 CP: 1.00D+00 E= -539.602635633121 Delta-E= -0.000048992995 Rises=F Damp=F DIIS: error= 1.67D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -539.602635633121 IErMin= 1 ErrMin= 1.22D-03 ErrMax= 1.67D-03 EMaxC= 1.00D-01 BMatC= 3.44D-04 BMatP= 2.21D-04 IDIUse=3 WtCom= 1.97D-01 WtEn= 8.03D-01 Coeff-Com: 0.567D+00 0.433D+00 Coeff-En: 0.396D+00 0.604D+00 Coeff: 0.430D+00 0.570D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.01D-04 MaxDP=4.04D-03 DE=-4.90D-05 OVMax= 9.55D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.26D-04 CP: 1.00D+00 5.54D-01 E= -539.602718242006 Delta-E= -0.000082608885 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -539.602718242006 IErMin= 3 ErrMin= 1.02D-03 ErrMax= 1.02D-03 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 2.21D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: 0.179D+00 0.380D+00 0.442D+00 Coeff-En: 0.000D+00 0.305D+00 0.695D+00 Coeff: 0.177D+00 0.379D+00 0.444D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.77D-05 MaxDP=1.67D-03 DE=-8.26D-05 OVMax= 3.51D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.93D-05 CP: 1.00D+00 6.46D-01 5.89D-01 E= -539.602769050236 Delta-E= -0.000050808230 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -539.602769050236 IErMin= 4 ErrMin= 2.24D-05 ErrMax= 2.24D-05 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 1.66D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-02-0.416D-02 0.136D-01 0.993D+00 Coeff: -0.276D-02-0.416D-02 0.136D-01 0.993D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.37D-06 MaxDP=1.16D-04 DE=-5.08D-05 OVMax= 2.96D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.66D-06 CP: 1.00D+00 6.45D-01 6.04D-01 1.05D+00 E= -539.602769112794 Delta-E= -0.000000062558 Rises=F Damp=F DIIS: error= 8.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -539.602769112794 IErMin= 5 ErrMin= 8.00D-06 ErrMax= 8.00D-06 EMaxC= 1.00D-01 BMatC= 2.27D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-02-0.823D-02-0.303D-02 0.373D+00 0.642D+00 Coeff: -0.371D-02-0.823D-02-0.303D-02 0.373D+00 0.642D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=3.10D-05 DE=-6.26D-08 OVMax= 4.58D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.12D-06 CP: 1.00D+00 6.44D-01 6.04D-01 1.06D+00 1.00D+00 E= -539.602769117576 Delta-E= -0.000000004782 Rises=F Damp=F DIIS: error= 6.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -539.602769117576 IErMin= 6 ErrMin= 6.07D-06 ErrMax= 6.07D-06 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 2.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-02-0.416D-02-0.506D-02 0.396D-02 0.418D+00 0.588D+00 Coeff: -0.152D-02-0.416D-02-0.506D-02 0.396D-02 0.418D+00 0.588D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.69D-07 MaxDP=2.10D-05 DE=-4.78D-09 OVMax= 2.75D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.25D-07 CP: 1.00D+00 6.44D-01 6.05D-01 1.06D+00 1.06D+00 CP: 7.29D-01 E= -539.602769120607 Delta-E= -0.000000003032 Rises=F Damp=F DIIS: error= 3.34D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -539.602769120607 IErMin= 7 ErrMin= 3.34D-06 ErrMax= 3.34D-06 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-03-0.182D-02-0.287D-02-0.369D-01 0.197D+00 0.374D+00 Coeff-Com: 0.471D+00 Coeff: -0.581D-03-0.182D-02-0.287D-02-0.369D-01 0.197D+00 0.374D+00 Coeff: 0.471D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=7.19D-06 DE=-3.03D-09 OVMax= 1.06D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.22D-07 CP: 1.00D+00 6.44D-01 6.05D-01 1.06D+00 1.07D+00 CP: 7.84D-01 9.08D-01 E= -539.602769121123 Delta-E= -0.000000000516 Rises=F Damp=F DIIS: error= 7.61D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -539.602769121123 IErMin= 8 ErrMin= 7.61D-07 ErrMax= 7.61D-07 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.909D-04 0.152D-03 0.302D-04-0.159D-01-0.188D-01 0.211D-01 Coeff-Com: 0.228D+00 0.785D+00 Coeff: 0.909D-04 0.152D-03 0.302D-04-0.159D-01-0.188D-01 0.211D-01 Coeff: 0.228D+00 0.785D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=3.86D-06 DE=-5.16D-10 OVMax= 7.36D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.81D-08 CP: 1.00D+00 6.44D-01 6.05D-01 1.06D+00 1.08D+00 CP: 8.10D-01 1.01D+00 8.50D-01 E= -539.602769121149 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 2.61D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -539.602769121149 IErMin= 9 ErrMin= 2.61D-07 ErrMax= 2.61D-07 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.832D-04 0.202D-03 0.223D-03-0.510D-02-0.228D-01-0.152D-01 Coeff-Com: 0.748D-01 0.381D+00 0.587D+00 Coeff: 0.832D-04 0.202D-03 0.223D-03-0.510D-02-0.228D-01-0.152D-01 Coeff: 0.748D-01 0.381D+00 0.587D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.75D-08 MaxDP=8.93D-07 DE=-2.64D-11 OVMax= 1.53D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.19D-08 CP: 1.00D+00 6.44D-01 6.05D-01 1.06D+00 1.08D+00 CP: 8.18D-01 1.01D+00 8.99D-01 8.95D-01 E= -539.602769121254 Delta-E= -0.000000000104 Rises=F Damp=F DIIS: error= 9.43D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -539.602769121254 IErMin=10 ErrMin= 9.43D-08 ErrMax= 9.43D-08 EMaxC= 1.00D-01 BMatC= 1.30D-12 BMatP= 1.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-04 0.668D-04 0.910D-04 0.205D-03-0.644D-02-0.959D-02 Coeff-Com: -0.325D-02 0.419D-01 0.248D+00 0.729D+00 Coeff: 0.217D-04 0.668D-04 0.910D-04 0.205D-03-0.644D-02-0.959D-02 Coeff: -0.325D-02 0.419D-01 0.248D+00 0.729D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=4.80D-07 DE=-1.04D-10 OVMax= 7.42D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 7.97D-09 CP: 1.00D+00 6.44D-01 6.05D-01 1.06D+00 1.08D+00 CP: 8.18D-01 1.03D+00 9.06D-01 9.81D-01 9.82D-01 E= -539.602769121367 Delta-E= -0.000000000114 Rises=F Damp=F DIIS: error= 4.26D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -539.602769121367 IErMin=11 ErrMin= 4.26D-08 ErrMax= 4.26D-08 EMaxC= 1.00D-01 BMatC= 3.19D-13 BMatP= 1.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.478D-06 0.105D-04 0.204D-04 0.905D-03-0.410D-03-0.319D-02 Coeff-Com: -0.126D-01-0.298D-01 0.512D-01 0.399D+00 0.595D+00 Coeff: 0.478D-06 0.105D-04 0.204D-04 0.905D-03-0.410D-03-0.319D-02 Coeff: -0.126D-01-0.298D-01 0.512D-01 0.399D+00 0.595D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.25D-09 MaxDP=1.62D-07 DE=-1.14D-10 OVMax= 2.27D-07 SCF Done: E(UB+HF-LYP) = -539.602769121 A.U. after 11 cycles Convg = 0.4254D-08 -V/T = 2.5208 S**2 = 0.7514 KE= 3.548136230607D+02 PE=-2.110208841793D+03 EE= 7.557654866782D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7514, after 0.7500 Leave Link 502 at Tue Jun 3 08:04:23 2008, MaxMem= 6291456 cpu: 251.1 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 40 NBE= 39 NFC= 0 NFV= 0 NROrb= 108 NOA= 40 NOB= 39 NVA= 68 NVB= 69 Leave Link 801 at Tue Jun 3 08:04:23 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 13. Will process 14 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7830. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Tue Jun 3 08:04:27 2008, MaxMem= 6291456 cpu: 3.9 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 13. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jun 3 08:04:27 2008, MaxMem= 6291456 cpu: 0.2 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 13. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291376. G2DrvN: will do 14 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 Tue Jun 3 08:10:40 2008, MaxMem= 6291456 cpu: 371.4 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291376 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. 2 vectors were produced by pass 11. 2 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= 1.03D-15 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.102211D+03 2 -0.223229D-05 0.641228D+02 3 0.207851D+01 -0.389801D-03 0.174883D+03 Isotropic polarizability for W= 0.000000 113.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jun 3 08:14:45 2008, MaxMem= 6291456 cpu: 244.1 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.52091 -10.38591 -10.38365 -10.35590 -10.34941 Alpha occ. eigenvalues -- -10.34672 -3.78160 -3.76747 -2.42394 -2.41969 Alpha occ. eigenvalues -- -2.41964 -2.40785 -2.40629 -2.40531 -1.10848 Alpha occ. eigenvalues -- -0.95087 -0.91658 -0.78356 -0.77641 -0.68029 Alpha occ. eigenvalues -- -0.63313 -0.61331 -0.58229 -0.57255 -0.55592 Alpha occ. eigenvalues -- -0.52884 -0.51936 -0.51837 -0.51207 -0.50923 Alpha occ. eigenvalues -- -0.50923 -0.49797 -0.49321 -0.49268 -0.48898 Alpha occ. eigenvalues -- -0.48896 -0.43394 -0.42777 -0.41155 -0.37465 Alpha virt. eigenvalues -- -0.21827 -0.18691 -0.16594 -0.16085 -0.16030 Alpha virt. eigenvalues -- -0.10123 -0.09754 -0.09271 -0.06671 -0.03252 Alpha virt. eigenvalues -- -0.02640 -0.02313 -0.01480 -0.00314 0.01094 Alpha virt. eigenvalues -- 0.01162 0.02906 0.04403 0.06165 0.08608 Alpha virt. eigenvalues -- 0.08682 0.11250 0.12134 0.15303 0.16986 Alpha virt. eigenvalues -- 0.18447 0.19208 0.21686 0.23337 0.23604 Alpha virt. eigenvalues -- 0.23978 0.26850 0.27950 0.28070 0.29241 Alpha virt. eigenvalues -- 0.31625 0.32527 0.36793 0.38185 0.38471 Alpha virt. eigenvalues -- 0.38711 0.41939 0.44845 0.45368 0.46515 Alpha virt. eigenvalues -- 0.47985 0.50781 0.51887 0.52237 0.54249 Alpha virt. eigenvalues -- 0.56309 0.64301 0.66934 0.67409 0.74606 Alpha virt. eigenvalues -- 0.83080 0.93366 0.93485 0.96765 0.98275 Alpha virt. eigenvalues -- 1.01990 1.06662 1.06980 1.12984 1.26742 Alpha virt. eigenvalues -- 1.38312 1.54294 1.97628 Beta occ. eigenvalues -- -14.52008 -10.38594 -10.38367 -10.35592 -10.34938 Beta occ. eigenvalues -- -10.34668 -3.78010 -3.76727 -2.42180 -2.41921 Beta occ. eigenvalues -- -2.41916 -2.40769 -2.40637 -2.40542 -1.10762 Beta occ. eigenvalues -- -0.95059 -0.91646 -0.78334 -0.77612 -0.67974 Beta occ. eigenvalues -- -0.63284 -0.61313 -0.58221 -0.57040 -0.55540 Beta occ. eigenvalues -- -0.52494 -0.51528 -0.51417 -0.51173 -0.50504 Beta occ. eigenvalues -- -0.50504 -0.49547 -0.49198 -0.49131 -0.48779 Beta occ. eigenvalues -- -0.48771 -0.43350 -0.42475 -0.41160 Beta virt. eigenvalues -- -0.30877 -0.20625 -0.18596 -0.16041 -0.15408 Beta virt. eigenvalues -- -0.14911 -0.09688 -0.09315 -0.08961 -0.06469 Beta virt. eigenvalues -- -0.02915 -0.02388 -0.01859 -0.01129 0.00286 Beta virt. eigenvalues -- 0.01201 0.01530 0.02960 0.04457 0.06216 Beta virt. eigenvalues -- 0.08641 0.09090 0.11291 0.12201 0.15334 Beta virt. eigenvalues -- 0.17062 0.18446 0.19349 0.21682 0.23451 Beta virt. eigenvalues -- 0.23681 0.24013 0.26885 0.28002 0.28088 Beta virt. eigenvalues -- 0.29308 0.31798 0.32585 0.36817 0.39150 Beta virt. eigenvalues -- 0.39476 0.39777 0.42903 0.44913 0.45936 Beta virt. eigenvalues -- 0.47090 0.48184 0.51005 0.52053 0.52565 Beta virt. eigenvalues -- 0.55117 0.56351 0.64471 0.67128 0.67939 Beta virt. eigenvalues -- 0.74943 0.83492 0.93484 0.93498 0.96767 Beta virt. eigenvalues -- 0.98271 1.02022 1.06775 1.06994 1.13153 Beta virt. eigenvalues -- 1.26748 1.38372 1.54435 1.98063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207856 0.479095 -0.072286 -0.023408 -0.163071 0.406892 2 C 0.479095 5.019212 0.516574 -0.049418 -0.023651 -0.046160 3 C -0.072286 0.516574 4.976267 0.517379 -0.070819 -0.031433 4 C -0.023408 -0.049418 0.517379 5.004864 0.478821 -0.044850 5 C -0.163071 -0.023651 -0.070819 0.478821 5.201233 0.407875 6 N 0.406892 -0.046160 -0.031433 -0.044850 0.407875 6.478082 7 H 0.004294 -0.026241 0.332726 -0.024512 0.004394 -0.000190 8 H 0.332298 -0.030122 0.005478 -0.000663 0.003554 -0.027658 9 H -0.022422 0.323262 -0.015292 0.004041 0.000649 0.003290 10 H 0.000695 0.003979 -0.016323 0.325953 -0.021673 0.003178 11 H 0.003460 -0.000589 0.005506 -0.028428 0.334174 -0.027594 12 Ag -0.009025 0.001161 -0.003153 0.001106 -0.008437 0.146023 13 Ag 0.000652 -0.000051 -0.000048 -0.000047 0.000831 -0.003872 7 8 9 10 11 12 1 C 0.004294 0.332298 -0.022422 0.000695 0.003460 -0.009025 2 C -0.026241 -0.030122 0.323262 0.003979 -0.000589 0.001161 3 C 0.332726 0.005478 -0.015292 -0.016323 0.005506 -0.003153 4 C -0.024512 -0.000663 0.004041 0.325953 -0.028428 0.001106 5 C 0.004394 0.003554 0.000649 -0.021673 0.334174 -0.008437 6 N -0.000190 -0.027658 0.003290 0.003178 -0.027594 0.146023 7 H 0.441936 -0.000060 -0.001923 -0.001967 -0.000056 0.000220 8 H -0.000060 0.469908 0.000454 0.000002 -0.000117 0.001008 9 H -0.001923 0.000454 0.451851 -0.000081 0.000002 0.000778 10 H -0.001967 0.000002 -0.000081 0.435861 0.000220 0.000689 11 H -0.000056 -0.000117 0.000002 0.000220 0.453933 0.000333 12 Ag 0.000220 0.001008 0.000778 0.000689 0.000333 18.329571 13 Ag -0.000006 0.000236 0.000035 0.000032 0.000175 0.139566 13 1 C 0.000652 2 C -0.000051 3 C -0.000048 4 C -0.000047 5 C 0.000831 6 N -0.003872 7 H -0.000006 8 H 0.000236 9 H 0.000035 10 H 0.000032 11 H 0.000175 12 Ag 0.139566 13 Ag 18.538540 Mulliken atomic charges: 1 1 C -0.145030 2 C -0.167051 3 C -0.144576 4 C -0.160839 5 C -0.143877 6 N -0.263581 7 H 0.271385 8 H 0.245681 9 H 0.255354 10 H 0.269436 11 H 0.258981 12 Ag 0.400160 13 Ag 0.323957 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.100652 2 C 0.088303 3 C 0.126809 4 C 0.108597 5 C 0.115104 6 N -0.263581 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.400160 13 Ag 0.323957 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.000113 0.000273 0.000188 -0.000108 0.001497 -0.005211 2 C 0.000273 0.001834 -0.000190 0.000019 -0.000123 -0.000046 3 C 0.000188 -0.000190 -0.001896 -0.000150 0.000158 -0.000087 4 C -0.000108 0.000019 -0.000150 0.002015 0.000151 -0.000084 5 C 0.001497 -0.000123 0.000158 0.000151 0.000074 -0.005346 6 N -0.005211 -0.000046 -0.000087 -0.000084 -0.005346 0.053128 7 H 0.000010 -0.000016 0.000084 -0.000015 0.000013 -0.000007 8 H -0.000280 0.000049 -0.000012 -0.000001 0.000082 -0.000434 9 H -0.000281 0.000164 -0.000035 -0.000007 0.000000 0.000015 10 H 0.000002 -0.000006 -0.000027 0.000157 -0.000268 0.000016 11 H 0.000080 -0.000001 -0.000009 0.000057 -0.000206 -0.000394 12 Ag 0.001669 -0.000022 -0.000020 -0.000011 0.001728 -0.010778 13 Ag 0.000947 0.000010 -0.000010 0.000019 0.001004 -0.004449 7 8 9 10 11 12 1 C 0.000010 -0.000280 -0.000281 0.000002 0.000080 0.001669 2 C -0.000016 0.000049 0.000164 -0.000006 -0.000001 -0.000022 3 C 0.000084 -0.000012 -0.000035 -0.000027 -0.000009 -0.000020 4 C -0.000015 -0.000001 -0.000007 0.000157 0.000057 -0.000011 5 C 0.000013 0.000082 0.000000 -0.000268 -0.000206 0.001728 6 N -0.000007 -0.000434 0.000015 0.000016 -0.000394 -0.010778 7 H 0.000103 0.000000 -0.000009 -0.000008 0.000000 -0.000027 8 H 0.000000 0.000703 0.000022 0.000000 0.000001 0.000492 9 H -0.000009 0.000022 0.000263 0.000000 0.000000 0.000093 10 H -0.000008 0.000000 0.000000 0.000251 0.000020 0.000084 11 H 0.000000 0.000001 0.000000 0.000020 0.000657 0.000397 12 Ag -0.000027 0.000492 0.000093 0.000084 0.000397 0.145748 13 Ag -0.000001 0.000214 0.000008 0.000008 0.000192 0.133253 13 1 C 0.000947 2 C 0.000010 3 C -0.000010 4 C 0.000019 5 C 0.001004 6 N -0.004449 7 H -0.000001 8 H 0.000214 9 H 0.000008 10 H 0.000008 11 H 0.000192 12 Ag 0.133253 13 Ag 0.568243 Mulliken atomic spin densities: 1 1 C -0.001327 2 C 0.001944 3 C -0.002008 4 C 0.002043 5 C -0.001236 6 N 0.026322 7 H 0.000126 8 H 0.000837 9 H 0.000234 10 H 0.000227 11 H 0.000793 12 Ag 0.272606 13 Ag 0.699437 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.087383 2 C -0.112010 3 C 0.128648 4 C -0.107651 5 C 0.091735 6 N -0.382119 7 H 0.085493 8 H 0.074689 9 H 0.073173 10 H 0.087196 11 H 0.086040 12 Ag 0.552785 13 Ag 0.334637 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.162073 2 C -0.038836 3 C 0.214141 4 C -0.020454 5 C 0.177775 6 N -0.382119 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.552785 13 Ag 0.334637 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 3687.3912 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8474 Y= 0.0001 Z= -11.5074 Tot= 12.9078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.4659 YY= -73.3004 ZZ= 18.6731 XY= 0.0001 XZ= -12.2039 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.4348 YY= -37.2693 ZZ= 54.7041 XY= 0.0001 XZ= -12.2039 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -192.3221 YYY= -0.0024 ZZZ= -52.7004 XYY= -82.5055 XXY= -0.0007 XXZ= 124.6531 XZZ= 19.1595 YZZ= 0.0014 YYZ= 129.0542 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -697.5854 YYYY= -78.3657 ZZZZ= -1873.0415 XXXY= -0.0024 XXXZ= 413.1847 YYYX= -0.0026 YYYZ= 0.0108 ZZZX= -72.1120 ZZZY= -0.0030 XXYY= -163.7133 XXZZ= -813.3274 YYZZ= -822.0770 XXYZ= 0.0031 YYXZ= 131.8582 ZZXY= 0.0015 N-N= 4.600269629326D+02 E-N=-2.110208838372D+03 KE= 3.548136230607D+02 Exact polarizability: 102.211 0.000 64.123 2.079 0.000 174.883 Approx polarizability: 159.883 0.000 81.715 1.346 0.000 209.520 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00104 -1.16947 -0.41730 -0.39009 2 C(13) 0.00064 0.71394 0.25475 0.23814 3 C(13) -0.00027 -0.30396 -0.10846 -0.10139 4 C(13) 0.00067 0.75221 0.26841 0.25091 5 C(13) -0.00101 -1.13057 -0.40341 -0.37712 6 N(14) 0.03905 12.61863 4.50264 4.20912 7 H(1) 0.00005 0.21123 0.07537 0.07046 8 H(1) 0.00011 0.47761 0.17042 0.15931 9 H(1) 0.00012 0.53688 0.19157 0.17908 10 H(1) 0.00012 0.53521 0.19098 0.17853 11 H(1) 0.00012 0.54614 0.19488 0.18217 12 Ag(107 0.00005 -0.00968 -0.00345 -0.00323 13 Ag(107 0.00015 -0.02778 -0.00991 -0.00927 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002030 -0.005097 0.003067 2 Atom -0.001790 -0.000496 0.002286 3 Atom 0.000424 -0.002516 0.002093 4 Atom -0.001754 -0.000509 0.002263 5 Atom 0.002224 -0.005070 0.002846 6 Atom -0.035779 -0.026084 0.061864 7 Atom -0.000213 -0.000349 0.000562 8 Atom -0.000147 -0.001790 0.001936 9 Atom -0.000192 -0.000559 0.000751 10 Atom -0.000113 -0.000561 0.000674 11 Atom 0.000112 -0.001754 0.001643 12 Atom -0.009847 -0.013145 0.022993 13 Atom -0.038387 -0.038628 0.077015 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.003289 0.000000 2 Atom 0.000000 -0.000697 0.000000 3 Atom 0.000000 0.000048 0.000000 4 Atom 0.000000 0.000957 0.000000 5 Atom 0.000000 0.003399 0.000000 6 Atom 0.000000 0.002701 0.000000 7 Atom 0.000000 0.000022 0.000000 8 Atom 0.000000 -0.001785 0.000000 9 Atom 0.000000 -0.000539 0.000000 10 Atom 0.000000 0.000593 0.000000 11 Atom 0.000000 0.001887 0.000000 12 Atom 0.000000 0.001229 0.000000 13 Atom 0.000000 0.001593 -0.000001 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -0.684 -0.244 -0.228 0.0000 1.0000 0.0000 1 C(13) Bbb -0.0008 -0.105 -0.037 -0.035 0.7602 0.0000 0.6497 Bcc 0.0059 0.789 0.281 0.263 -0.6497 0.0000 0.7602 Baa -0.0019 -0.256 -0.091 -0.085 0.9865 0.0000 0.1639 2 C(13) Bbb -0.0005 -0.067 -0.024 -0.022 0.0000 1.0000 0.0000 Bcc 0.0024 0.322 0.115 0.108 -0.1639 0.0000 0.9865 Baa -0.0025 -0.338 -0.120 -0.113 0.0000 1.0000 0.0000 3 C(13) Bbb 0.0004 0.057 0.020 0.019 0.9996 0.0000 -0.0287 Bcc 0.0021 0.281 0.100 0.094 0.0287 0.0000 0.9996 Baa -0.0020 -0.264 -0.094 -0.088 0.9754 0.0000 -0.2206 4 C(13) Bbb -0.0005 -0.068 -0.024 -0.023 0.0000 1.0000 0.0000 Bcc 0.0025 0.333 0.119 0.111 0.2206 0.0000 0.9754 Baa -0.0051 -0.680 -0.243 -0.227 0.0000 1.0000 0.0000 5 C(13) Bbb -0.0009 -0.118 -0.042 -0.039 0.7387 0.0000 -0.6741 Bcc 0.0059 0.798 0.285 0.266 0.6741 0.0000 0.7387 Baa -0.0359 -1.383 -0.493 -0.461 0.9996 0.0000 -0.0276 6 N(14) Bbb -0.0261 -1.006 -0.359 -0.336 0.0000 1.0000 0.0000 Bcc 0.0619 2.389 0.852 0.797 0.0276 0.0000 0.9996 Baa -0.0003 -0.186 -0.066 -0.062 0.0000 1.0000 0.0000 7 H(1) Bbb -0.0002 -0.114 -0.041 -0.038 0.9996 0.0000 -0.0288 Bcc 0.0006 0.300 0.107 0.100 0.0288 0.0000 0.9996 Baa -0.0018 -0.955 -0.341 -0.319 0.0000 1.0000 0.0000 8 H(1) Bbb -0.0012 -0.625 -0.223 -0.209 0.8672 0.0000 0.4980 Bcc 0.0030 1.580 0.564 0.527 -0.4980 0.0000 0.8672 Baa -0.0006 -0.298 -0.106 -0.100 0.0000 1.0000 0.0000 9 H(1) Bbb -0.0004 -0.233 -0.083 -0.078 0.9106 0.0000 0.4133 Bcc 0.0010 0.531 0.190 0.177 -0.4133 0.0000 0.9106 Baa -0.0006 -0.299 -0.107 -0.100 0.0000 1.0000 0.0000 10 H(1) Bbb -0.0004 -0.230 -0.082 -0.077 0.8811 0.0000 -0.4729 Bcc 0.0010 0.529 0.189 0.177 0.4729 0.0000 0.8811 Baa -0.0018 -0.936 -0.334 -0.312 0.0000 1.0000 0.0000 11 H(1) Bbb -0.0012 -0.619 -0.221 -0.206 0.8294 0.0000 -0.5586 Bcc 0.0029 1.555 0.555 0.519 0.5586 0.0000 0.8294 Baa -0.0131 0.285 0.102 0.095 0.0000 1.0000 0.0000 12 Ag(107 Bbb -0.0099 0.215 0.077 0.072 0.9993 0.0000 -0.0373 Bcc 0.0230 -0.500 -0.178 -0.167 0.0373 0.0000 0.9993 Baa -0.0386 0.838 0.299 0.280 0.0000 1.0000 0.0000 13 Ag(107 Bbb -0.0384 0.833 0.297 0.278 0.9999 0.0000 -0.0138 Bcc 0.0770 -1.671 -0.596 -0.558 0.0138 0.0000 0.9999 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 08:14:48 2008, MaxMem= 6291456 cpu: 2.0 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 2.30053055D+00 2.70502095D-05-4.52736454D+00 Polarizability= 1.02210789D+02-2.23229015D-06 6.41227816D+01 2.07851114D+00-3.89800881D-04 1.74882830D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235775 -0.000000003 0.000495393 2 6 -0.000011538 0.000000000 -0.000561674 3 6 0.000277000 -0.000000004 0.000010398 4 6 0.000023971 -0.000000004 0.000547256 5 6 0.000251264 0.000000001 -0.000505872 6 7 -0.000424234 -0.000000001 -0.000024324 7 1 0.000230636 -0.000000003 -0.000005425 8 1 0.000021068 0.000000004 -0.000145174 9 1 0.000018985 -0.000000002 0.000095945 10 1 0.000038273 -0.000000002 -0.000082370 11 1 0.000056208 0.000000002 0.000141902 12 47 0.000463660 0.000000012 0.000048584 13 47 0.000708659 0.000000000 -0.000014639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708659 RMS 0.000244358 Leave Link 716 at Tue Jun 3 08:14:48 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Leave Link 106 at Tue Jun 3 08:14:48 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. 108 basis functions, 270 primitive gaussians, 112 cartesian basis functions 40 alpha electrons 39 beta electrons nuclear repulsion energy 460.3505964303 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 13 NActive= 13 NUniq= 13 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 08:14:51 2008, MaxMem= 6291456 cpu: 1.6 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7830. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 839 NPtTot= 127964 NUsed= 131767 NTot= 131783 NSgBfM= 112 112 112 112. Leave Link 302 at Tue Jun 3 08:14:54 2008, MaxMem= 6291456 cpu: 3.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 460.3505994628 hartrees. Leave Link 303 at Tue Jun 3 08:14:54 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7514 Leave Link 401 at Tue Jun 3 08:14:55 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 131766 words used for storage of precomputed grid. IEnd= 988269 IEndB= 988269 NGot= 6291456 MDV= 6127644 LenX= 6127644 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= -539.598604194185 DIIS: error= 1.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -539.598604194185 IErMin= 1 ErrMin= 1.18D-03 ErrMax= 1.18D-03 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 GapD= 0.103 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.84D-04 MaxDP=5.99D-03 OVMax= 1.61D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.84D-04 CP: 1.00D+00 E= -539.598704672339 Delta-E= -0.000100478154 Rises=F Damp=F DIIS: error= 3.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -539.598704672339 IErMin= 2 ErrMin= 3.16D-04 ErrMax= 3.16D-04 EMaxC= 1.00D-01 BMatC= 2.41D-05 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 Coeff-Com: 0.289D+00 0.711D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.289D+00 0.711D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.27D-05 MaxDP=1.73D-03 DE=-1.00D-04 OVMax= 2.09D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.82D-05 CP: 1.00D+00 7.82D-01 E= -539.598718582400 Delta-E= -0.000013910061 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -539.598718582400 IErMin= 3 ErrMin= 2.59D-05 ErrMax= 2.59D-05 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 2.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.910D-02-0.205D-01 0.103D+01 Coeff: -0.910D-02-0.205D-01 0.103D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.74D-06 MaxDP=2.11D-04 DE=-1.39D-05 OVMax= 3.34D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.99D-06 CP: 1.00D+00 7.84D-01 1.12D+00 E= -539.598718673097 Delta-E= -0.000000090697 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -539.598718673097 IErMin= 4 ErrMin= 1.71D-05 ErrMax= 1.71D-05 EMaxC= 1.00D-01 BMatC= 6.39D-08 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.870D-02-0.223D-01 0.441D+00 0.590D+00 Coeff: -0.870D-02-0.223D-01 0.441D+00 0.590D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=7.21D-05 DE=-9.07D-08 OVMax= 8.17D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.89D-06 CP: 1.00D+00 7.84D-01 1.12D+00 8.92D-01 E= -539.598718682079 Delta-E= -0.000000008982 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -539.598718682079 IErMin= 5 ErrMin= 1.62D-05 ErrMax= 1.62D-05 EMaxC= 1.00D-01 BMatC= 4.09D-08 BMatP= 6.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-02-0.101D-01 0.536D-01 0.441D+00 0.518D+00 Coeff: -0.338D-02-0.101D-01 0.536D-01 0.441D+00 0.518D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=3.75D-05 DE=-8.98D-09 OVMax= 4.58D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.49D-07 CP: 1.00D+00 7.84D-01 1.13D+00 9.55D-01 6.58D-01 E= -539.598718692969 Delta-E= -0.000000010890 Rises=F Damp=F DIIS: error= 2.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -539.598718692969 IErMin= 6 ErrMin= 2.72D-06 ErrMax= 2.72D-06 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 4.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.936D-03-0.332D-02-0.173D-01 0.171D+00 0.271D+00 0.579D+00 Coeff: -0.936D-03-0.332D-02-0.173D-01 0.171D+00 0.271D+00 0.579D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=7.03D-06 DE=-1.09D-08 OVMax= 1.55D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.45D-07 CP: 1.00D+00 7.83D-01 1.13D+00 9.71D-01 7.18D-01 CP: 9.48D-01 E= -539.598718693530 Delta-E= -0.000000000560 Rises=F Damp=F DIIS: error= 7.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -539.598718693530 IErMin= 7 ErrMin= 7.90D-07 ErrMax= 7.90D-07 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 2.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-03 0.501D-03-0.179D-01-0.256D-01-0.519D-02 0.209D+00 Coeff-Com: 0.839D+00 Coeff: 0.235D-03 0.501D-03-0.179D-01-0.256D-01-0.519D-02 0.209D+00 Coeff: 0.839D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=5.72D-06 DE=-5.60D-10 OVMax= 1.22D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.78D-08 CP: 1.00D+00 7.83D-01 1.13D+00 9.86D-01 7.36D-01 CP: 1.04D+00 9.13D-01 E= -539.598718693548 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 4.22D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -539.598718693548 IErMin= 8 ErrMin= 4.22D-07 ErrMax= 4.22D-07 EMaxC= 1.00D-01 BMatC= 2.81D-11 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-03 0.459D-03-0.815D-02-0.236D-01-0.181D-01 0.774D-01 Coeff-Com: 0.450D+00 0.522D+00 Coeff: 0.176D-03 0.459D-03-0.815D-02-0.236D-01-0.181D-01 0.774D-01 Coeff: 0.450D+00 0.522D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.44D-08 MaxDP=9.65D-07 DE=-1.84D-11 OVMax= 1.77D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.81D-08 CP: 1.00D+00 7.83D-01 1.13D+00 9.87D-01 7.42D-01 CP: 1.05D+00 9.64D-01 8.96D-01 E= -539.598718693918 Delta-E= -0.000000000370 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -539.598718693918 IErMin= 9 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 1.83D-12 BMatP= 2.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-04 0.879D-04 0.102D-02-0.345D-02-0.618D-02-0.140D-01 Coeff-Com: -0.292D-02 0.187D+00 0.838D+00 Coeff: 0.197D-04 0.879D-04 0.102D-02-0.345D-02-0.618D-02-0.140D-01 Coeff: -0.292D-02 0.187D+00 0.838D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=6.99D-07 DE=-3.70D-10 OVMax= 1.13D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.36D-09 CP: 1.00D+00 7.83D-01 1.13D+00 9.87D-01 7.42D-01 CP: 1.06D+00 9.80D-01 9.97D-01 1.01D+00 E= -539.598718693917 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 2.57D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -539.598718693918 IErMin=10 ErrMin= 2.57D-08 ErrMax= 2.57D-08 EMaxC= 1.00D-01 BMatC= 3.01D-13 BMatP= 1.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-05 0.114D-04 0.113D-02 0.288D-04-0.172D-02-0.129D-01 Coeff-Com: -0.359D-01 0.491D-01 0.407D+00 0.594D+00 Coeff: -0.372D-05 0.114D-04 0.113D-02 0.288D-04-0.172D-02-0.129D-01 Coeff: -0.359D-01 0.491D-01 0.407D+00 0.594D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.47D-09 MaxDP=1.59D-07 DE= 1.36D-12 OVMax= 2.44D-07 SCF Done: E(UB+HF-LYP) = -539.598718694 A.U. after 10 cycles Convg = 0.4468D-08 -V/T = 2.5208 S**2 = 0.7514 KE= 3.548138568781D+02 PE=-2.110529044605D+03 EE= 7.557658695707D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7514, after 0.7500 Leave Link 502 at Tue Jun 3 08:18:48 2008, MaxMem= 6291456 cpu: 231.6 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 40 NBE= 39 NFC= 0 NFV= 0 NROrb= 108 NOA= 40 NOB= 39 NVA= 68 NVB= 69 Leave Link 801 at Tue Jun 3 08:18:48 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 13. Will process 14 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7830. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Tue Jun 3 08:18:52 2008, MaxMem= 6291456 cpu: 3.9 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 13. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jun 3 08:18:52 2008, MaxMem= 6291456 cpu: 0.2 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 13. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291376. G2DrvN: will do 14 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 Tue Jun 3 08:25:08 2008, MaxMem= 6291456 cpu: 374.2 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291376 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. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.102187D+03 2 -0.112289D-01 0.641099D+02 3 0.169861D+01 -0.468494D+00 0.174798D+03 Isotropic polarizability for W= 0.000000 113.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jun 3 08:29:06 2008, MaxMem= 6291456 cpu: 237.6 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.52504 -10.38897 -10.38895 -10.36015 -10.35230 Alpha occ. eigenvalues -- -10.35228 -3.78540 -3.77138 -2.42774 -2.42349 Alpha occ. eigenvalues -- -2.42344 -2.41176 -2.41021 -2.40923 -1.11265 Alpha occ. eigenvalues -- -0.95508 -0.92078 -0.78775 -0.78062 -0.68446 Alpha occ. eigenvalues -- -0.63732 -0.61752 -0.58651 -0.57669 -0.56007 Alpha occ. eigenvalues -- -0.53278 -0.52320 -0.52220 -0.51633 -0.51303 Alpha occ. eigenvalues -- -0.51302 -0.50194 -0.49713 -0.49661 -0.49288 Alpha occ. eigenvalues -- -0.49287 -0.43813 -0.43181 -0.41577 -0.37847 Alpha virt. eigenvalues -- -0.22206 -0.19110 -0.16973 -0.16469 -0.16454 Alpha virt. eigenvalues -- -0.10426 -0.10261 -0.09639 -0.07038 -0.03603 Alpha virt. eigenvalues -- -0.03076 -0.02693 -0.01881 -0.00728 0.00644 Alpha virt. eigenvalues -- 0.00845 0.02527 0.03988 0.05711 0.08208 Alpha virt. eigenvalues -- 0.08273 0.10837 0.11702 0.14875 0.16552 Alpha virt. eigenvalues -- 0.18039 0.18779 0.21267 0.22939 0.23191 Alpha virt. eigenvalues -- 0.23553 0.26422 0.27529 0.27645 0.28823 Alpha virt. eigenvalues -- 0.31204 0.32111 0.36369 0.37796 0.38089 Alpha virt. eigenvalues -- 0.38324 0.41547 0.44430 0.44973 0.46125 Alpha virt. eigenvalues -- 0.47562 0.50373 0.51457 0.51836 0.53853 Alpha virt. eigenvalues -- 0.55889 0.63892 0.66529 0.67013 0.74213 Alpha virt. eigenvalues -- 0.82679 0.92978 0.93063 0.96323 0.97843 Alpha virt. eigenvalues -- 1.01594 1.06271 1.06508 1.12564 1.26320 Alpha virt. eigenvalues -- 1.37886 1.53878 1.97235 Beta occ. eigenvalues -- -14.52421 -10.38899 -10.38898 -10.36018 -10.35227 Beta occ. eigenvalues -- -10.35225 -3.78389 -3.77118 -2.42560 -2.42301 Beta occ. eigenvalues -- -2.42296 -2.41160 -2.41028 -2.40933 -1.11179 Beta occ. eigenvalues -- -0.95480 -0.92066 -0.78753 -0.78034 -0.68391 Beta occ. eigenvalues -- -0.63703 -0.61733 -0.58644 -0.57456 -0.55955 Beta occ. eigenvalues -- -0.52889 -0.51916 -0.51800 -0.51595 -0.50885 Beta occ. eigenvalues -- -0.50884 -0.49942 -0.49589 -0.49523 -0.49170 Beta occ. eigenvalues -- -0.49160 -0.43769 -0.42879 -0.41583 Beta virt. eigenvalues -- -0.31259 -0.21005 -0.19016 -0.16462 -0.15786 Beta virt. eigenvalues -- -0.15300 -0.09944 -0.09889 -0.09309 -0.06832 Beta virt. eigenvalues -- -0.03275 -0.02811 -0.02260 -0.01520 -0.00120 Beta virt. eigenvalues -- 0.00765 0.01197 0.02584 0.04040 0.05763 Beta virt. eigenvalues -- 0.08220 0.08702 0.10878 0.11771 0.14907 Beta virt. eigenvalues -- 0.16626 0.18038 0.18921 0.21265 0.23054 Beta virt. eigenvalues -- 0.23268 0.23587 0.26457 0.27581 0.27663 Beta virt. eigenvalues -- 0.28889 0.31375 0.32169 0.36393 0.38761 Beta virt. eigenvalues -- 0.39093 0.39389 0.42508 0.44498 0.45543 Beta virt. eigenvalues -- 0.46701 0.47759 0.50599 0.51620 0.52164 Beta virt. eigenvalues -- 0.54724 0.55931 0.64063 0.66723 0.67544 Beta virt. eigenvalues -- 0.74550 0.83091 0.93063 0.93110 0.96325 Beta virt. eigenvalues -- 0.97839 1.01626 1.06394 1.06512 1.12733 Beta virt. eigenvalues -- 1.26327 1.37946 1.54019 1.97670 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204450 0.478736 -0.071529 -0.023595 -0.163105 0.406515 2 C 0.478736 5.012714 0.516995 -0.049491 -0.023451 -0.045554 3 C -0.071529 0.516995 4.976499 0.517059 -0.071652 -0.031446 4 C -0.023595 -0.049491 0.517059 5.011613 0.479141 -0.045479 5 C -0.163105 -0.023451 -0.071652 0.479141 5.204407 0.408427 6 N 0.406515 -0.045554 -0.031446 -0.045479 0.408427 6.477972 7 H 0.004336 -0.025384 0.332689 -0.025361 0.004348 -0.000190 8 H 0.333395 -0.029376 0.005495 -0.000625 0.003498 -0.027712 9 H -0.021964 0.324656 -0.015867 0.004007 0.000670 0.003228 10 H 0.000675 0.004012 -0.015824 0.324671 -0.022083 0.003241 11 H 0.003532 -0.000628 0.005487 -0.029226 0.333246 -0.027526 12 Ag -0.008759 0.001146 -0.003151 0.001120 -0.008626 0.145846 13 Ag 0.000728 -0.000049 -0.000049 -0.000050 0.000746 -0.003854 7 8 9 10 11 12 1 C 0.004336 0.333395 -0.021964 0.000675 0.003532 -0.008759 2 C -0.025384 -0.029376 0.324656 0.004012 -0.000628 0.001146 3 C 0.332689 0.005495 -0.015867 -0.015824 0.005487 -0.003151 4 C -0.025361 -0.000625 0.004007 0.324671 -0.029226 0.001120 5 C 0.004348 0.003498 0.000670 -0.022083 0.333246 -0.008626 6 N -0.000190 -0.027712 0.003228 0.003241 -0.027526 0.145846 7 H 0.442172 -0.000058 -0.001944 -0.001942 -0.000058 0.000220 8 H -0.000058 0.462033 0.000336 0.000002 -0.000117 0.000683 9 H -0.001944 0.000336 0.443841 -0.000081 0.000002 0.000736 10 H -0.001942 0.000002 -0.000081 0.443929 0.000338 0.000728 11 H -0.000058 -0.000117 0.000002 0.000338 0.461448 0.000635 12 Ag 0.000220 0.000683 0.000736 0.000728 0.000635 18.329685 13 Ag -0.000006 0.000214 0.000034 0.000033 0.000195 0.139743 13 1 C 0.000728 2 C -0.000049 3 C -0.000049 4 C -0.000050 5 C 0.000746 6 N -0.003854 7 H -0.000006 8 H 0.000214 9 H 0.000034 10 H 0.000033 11 H 0.000195 12 Ag 0.139743 13 Ag 18.537776 Mulliken atomic charges: 1 1 C -0.143414 2 C -0.164326 3 C -0.144708 4 C -0.163784 5 C -0.145565 6 N -0.263467 7 H 0.271177 8 H 0.252234 9 H 0.262346 10 H 0.262301 11 H 0.252672 12 Ag 0.399995 13 Ag 0.324539 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.108820 2 C 0.098020 3 C 0.126469 4 C 0.098517 5 C 0.107107 6 N -0.263467 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.399995 13 Ag 0.324539 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000054 0.000196 0.000170 -0.000120 0.001499 -0.005359 2 C 0.000196 0.001932 -0.000168 0.000019 -0.000113 -0.000070 3 C 0.000170 -0.000168 -0.001898 -0.000171 0.000177 -0.000087 4 C -0.000120 0.000019 -0.000171 0.001908 0.000234 -0.000059 5 C 0.001499 -0.000113 0.000177 0.000234 -0.000120 -0.005194 6 N -0.005359 -0.000070 -0.000087 -0.000059 -0.005194 0.053144 7 H 0.000012 -0.000015 0.000084 -0.000016 0.000011 -0.000007 8 H -0.000239 0.000056 -0.000010 -0.000001 0.000080 -0.000419 9 H -0.000275 0.000161 -0.000030 -0.000006 0.000001 0.000015 10 H 0.000001 -0.000007 -0.000032 0.000159 -0.000273 0.000016 11 H 0.000083 -0.000001 -0.000011 0.000049 -0.000246 -0.000410 12 Ag 0.001747 -0.000015 -0.000021 -0.000018 0.001670 -0.010831 13 Ag 0.000991 0.000015 -0.000010 0.000013 0.000956 -0.004448 7 8 9 10 11 12 1 C 0.000012 -0.000239 -0.000275 0.000001 0.000083 0.001747 2 C -0.000015 0.000056 0.000161 -0.000007 -0.000001 -0.000015 3 C 0.000084 -0.000010 -0.000030 -0.000032 -0.000011 -0.000021 4 C -0.000016 -0.000001 -0.000006 0.000159 0.000049 -0.000018 5 C 0.000011 0.000080 0.000001 -0.000273 -0.000246 0.001670 6 N -0.000007 -0.000419 0.000015 0.000016 -0.000410 -0.010831 7 H 0.000103 0.000000 -0.000008 -0.000009 0.000000 -0.000026 8 H 0.000000 0.000675 0.000021 0.000000 0.000001 0.000447 9 H -0.000008 0.000021 0.000256 0.000000 0.000000 0.000088 10 H -0.000009 0.000000 0.000000 0.000256 0.000021 0.000088 11 H 0.000000 0.000001 0.000000 0.000021 0.000683 0.000445 12 Ag -0.000026 0.000447 0.000088 0.000088 0.000445 0.146178 13 Ag -0.000001 0.000202 0.000008 0.000008 0.000203 0.133436 13 1 C 0.000991 2 C 0.000015 3 C -0.000010 4 C 0.000013 5 C 0.000956 6 N -0.004448 7 H -0.000001 8 H 0.000202 9 H 0.000008 10 H 0.000008 11 H 0.000203 12 Ag 0.133436 13 Ag 0.567520 Mulliken atomic spin densities: 1 1 C -0.001242 2 C 0.001991 3 C -0.002007 4 C 0.001991 5 C -0.001319 6 N 0.026291 7 H 0.000126 8 H 0.000812 9 H 0.000231 10 H 0.000229 11 H 0.000817 12 Ag 0.273188 13 Ag 0.698892 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.089592 2 C -0.109839 3 C 0.128603 4 C -0.110149 5 C 0.089988 6 N -0.382392 7 H 0.085262 8 H 0.080301 9 H 0.080132 10 H 0.080071 11 H 0.080562 12 Ag 0.552625 13 Ag 0.335245 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.169893 2 C -0.029707 3 C 0.213864 4 C -0.030078 5 C 0.170550 6 N -0.382392 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.552625 13 Ag 0.335245 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 3688.1916 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3565 Y= -0.3079 Z= -11.5154 Tot= 12.7039 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5842 YY= -73.3029 ZZ= 18.7173 XY= -0.3412 XZ= -11.5585 YZ= 0.8176 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1943 YY= -36.9130 ZZ= 55.1072 XY= -0.3412 XZ= -11.5585 YZ= 0.8176 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -196.3648 YYY= -0.7832 ZZZ= -53.0234 XYY= -82.8969 XXY= -0.7728 XXZ= 125.9330 XZZ= 14.1080 YZZ= -4.7817 YYZ= 129.0574 XYZ= 0.8497 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -710.3522 YYYY= -78.3885 ZZZZ= -1870.9497 XXXY= -1.7558 XXXZ= 416.4471 YYYX= -0.8578 YYYZ= 2.4634 ZZZX= -49.4871 ZZZY= 24.1686 XXYY= -164.5948 XXZZ= -824.0250 YYZZ= -822.0914 XXYZ= 1.6092 YYXZ= 132.5625 ZZXY= -5.0499 N-N= 4.603505994628D+02 E-N=-2.110529042631D+03 KE= 3.548138568781D+02 Exact polarizability: 102.187 -0.011 64.110 1.699 -0.468 174.798 Approx polarizability: 159.859 -0.011 81.698 1.031 -0.456 209.433 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00102 -1.14866 -0.40987 -0.38315 2 C(13) 0.00065 0.73256 0.26140 0.24436 3 C(13) -0.00027 -0.30285 -0.10807 -0.10102 4 C(13) 0.00065 0.73390 0.26187 0.24480 5 C(13) -0.00102 -1.15183 -0.41100 -0.38421 6 N(14) 0.03909 12.63031 4.50681 4.21302 7 H(1) 0.00005 0.21017 0.07499 0.07010 8 H(1) 0.00011 0.50454 0.18003 0.16830 9 H(1) 0.00012 0.53702 0.19162 0.17913 10 H(1) 0.00012 0.53172 0.18973 0.17736 11 H(1) 0.00012 0.51505 0.18378 0.17180 12 Ag(107 0.00005 -0.00970 -0.00346 -0.00323 13 Ag(107 0.00015 -0.02776 -0.00990 -0.00926 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001970 -0.005089 0.003119 2 Atom -0.001814 -0.000500 0.002314 3 Atom 0.000423 -0.002516 0.002093 4 Atom -0.001728 -0.000499 0.002227 5 Atom 0.002282 -0.005074 0.002792 6 Atom -0.035767 -0.026054 0.061821 7 Atom -0.000214 -0.000349 0.000562 8 Atom -0.000117 -0.001773 0.001890 9 Atom -0.000183 -0.000560 0.000743 10 Atom -0.000124 -0.000560 0.000684 11 Atom 0.000080 -0.001772 0.001692 12 Atom -0.009893 -0.013114 0.023007 13 Atom -0.038422 -0.038630 0.077053 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000059 -0.003326 0.000010 2 Atom 0.000002 -0.000720 -0.000001 3 Atom 0.000000 0.000044 -0.000002 4 Atom -0.000002 0.000928 0.000000 5 Atom 0.000059 0.003350 0.000007 6 Atom -0.000019 0.002504 -0.000733 7 Atom 0.000000 0.000020 -0.000003 8 Atom 0.000013 -0.001791 -0.000026 9 Atom 0.000002 -0.000544 -0.000005 10 Atom -0.000002 0.000589 -0.000005 11 Atom -0.000015 0.001889 -0.000026 12 Atom -0.000020 0.000169 -0.001083 13 Atom 0.000012 0.002201 0.000618 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -0.683 -0.244 -0.228 0.0096 1.0000 0.0026 1 C(13) Bbb -0.0008 -0.111 -0.040 -0.037 0.7649 -0.0090 0.6441 Bcc 0.0059 0.794 0.283 0.265 -0.6441 0.0042 0.7649 Baa -0.0019 -0.260 -0.093 -0.087 0.9859 -0.0015 0.1670 2 C(13) Bbb -0.0005 -0.067 -0.024 -0.022 0.0014 1.0000 0.0006 Bcc 0.0024 0.327 0.117 0.109 -0.1671 -0.0004 0.9859 Baa -0.0025 -0.338 -0.120 -0.113 0.0000 1.0000 0.0004 3 C(13) Bbb 0.0004 0.057 0.020 0.019 0.9997 0.0000 -0.0260 Bcc 0.0021 0.281 0.100 0.094 0.0260 -0.0004 0.9997 Baa -0.0019 -0.260 -0.093 -0.087 0.9760 0.0015 -0.2177 4 C(13) Bbb -0.0005 -0.067 -0.024 -0.022 -0.0015 1.0000 0.0005 Bcc 0.0024 0.327 0.117 0.109 0.2177 -0.0002 0.9760 Baa -0.0051 -0.681 -0.243 -0.227 -0.0094 1.0000 0.0031 5 C(13) Bbb -0.0008 -0.110 -0.039 -0.037 0.7333 0.0090 -0.6798 Bcc 0.0059 0.791 0.282 0.264 0.6798 0.0041 0.7334 Baa -0.0358 -1.382 -0.493 -0.461 0.9997 0.0000 -0.0256 6 N(14) Bbb -0.0261 -1.005 -0.359 -0.335 0.0002 1.0000 0.0083 Bcc 0.0619 2.387 0.852 0.796 0.0256 -0.0083 0.9996 Baa -0.0003 -0.186 -0.066 -0.062 0.0001 1.0000 0.0029 7 H(1) Bbb -0.0002 -0.114 -0.041 -0.038 0.9997 0.0000 -0.0262 Bcc 0.0006 0.300 0.107 0.100 0.0262 -0.0029 0.9997 Baa -0.0018 -0.946 -0.338 -0.316 -0.0006 1.0000 0.0069 8 H(1) Bbb -0.0012 -0.622 -0.222 -0.208 0.8628 -0.0029 0.5056 Bcc 0.0029 1.568 0.560 0.523 -0.5056 -0.0063 0.8627 Baa -0.0006 -0.299 -0.107 -0.100 0.0021 1.0000 0.0047 9 H(1) Bbb -0.0004 -0.232 -0.083 -0.077 0.9077 -0.0039 0.4195 Bcc 0.0010 0.531 0.189 0.177 -0.4195 -0.0034 0.9077 Baa -0.0006 -0.299 -0.107 -0.100 -0.0017 1.0000 0.0047 10 H(1) Bbb -0.0004 -0.232 -0.083 -0.077 0.8846 0.0037 -0.4662 Bcc 0.0010 0.530 0.189 0.177 0.4663 -0.0034 0.8846 Baa -0.0018 -0.945 -0.337 -0.315 0.0010 1.0000 0.0069 11 H(1) Bbb -0.0012 -0.623 -0.222 -0.208 0.8344 0.0030 -0.5511 Bcc 0.0029 1.569 0.560 0.523 0.5511 -0.0062 0.8344 Baa -0.0131 0.285 0.102 0.095 0.0047 0.9995 0.0299 12 Ag(107 Bbb -0.0099 0.215 0.077 0.072 1.0000 -0.0046 -0.0053 Bcc 0.0230 -0.500 -0.178 -0.167 0.0052 -0.0299 0.9995 Baa -0.0386 0.838 0.299 0.280 -0.0020 1.0000 -0.0053 13 Ag(107 Bbb -0.0385 0.835 0.298 0.278 0.9998 0.0019 -0.0191 Bcc 0.0771 -1.673 -0.597 -0.558 0.0191 0.0053 0.9998 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 08:29:09 2008, MaxMem= 6291456 cpu: 2.0 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 2.10740161D+00-1.21153448D-01-4.53049171D+00 Polarizability= 1.02187399D+02-1.12289494D-02 6.41099339D+01 1.69860872D+00-4.68493787D-01 1.74797713D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004184 0.000055266 0.000004883 2 6 0.000007559 0.000167650 0.000005652 3 6 0.000008875 0.000093056 -0.000001573 4 6 0.000003891 0.000167814 -0.000004920 5 6 0.000003109 0.000054947 -0.000005961 6 7 -0.000003584 0.000376473 0.000000429 7 1 0.000013810 -0.000292035 0.000000781 8 1 -0.000003449 -0.000271457 0.000009122 9 1 0.000007218 -0.000324602 0.000009567 10 1 0.000008885 -0.000324602 -0.000009836 11 1 -0.000002778 -0.000271708 -0.000009575 12 47 -0.000013273 -0.000568526 0.000009705 13 47 -0.000026078 -0.000752002 -0.000008273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752002 RMS 0.000199167 Leave Link 716 at Tue Jun 3 08:29:09 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Leave Link 106 at Tue Jun 3 08:29:09 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 108 basis functions, 270 primitive gaussians, 112 cartesian basis functions 40 alpha electrons 39 beta electrons nuclear repulsion energy 460.3505964303 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 13 NActive= 13 NUniq= 13 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 08:29:12 2008, MaxMem= 6291456 cpu: 1.6 (Enter /usr/local/gaussian/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7830. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 839 NPtTot= 127964 NUsed= 131767 NTot= 131783 NSgBfM= 112 112 112 112. Leave Link 302 at Tue Jun 3 08:29:15 2008, MaxMem= 6291456 cpu: 2.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 460.3505933978 hartrees. Leave Link 303 at Tue Jun 3 08:29:15 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7514 Leave Link 401 at Tue Jun 3 08:29:16 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 131766 words used for storage of precomputed grid. IEnd= 988269 IEndB= 988269 NGot= 6291456 MDV= 6127644 LenX= 6127644 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= -539.598604296431 DIIS: error= 1.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -539.598604296431 IErMin= 1 ErrMin= 1.18D-03 ErrMax= 1.18D-03 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 GapD= 0.103 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.84D-04 MaxDP=5.99D-03 OVMax= 1.61D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.84D-04 CP: 1.00D+00 E= -539.598704774587 Delta-E= -0.000100478156 Rises=F Damp=F DIIS: error= 3.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -539.598704774587 IErMin= 2 ErrMin= 3.16D-04 ErrMax= 3.16D-04 EMaxC= 1.00D-01 BMatC= 2.41D-05 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 Coeff-Com: 0.289D+00 0.711D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.289D+00 0.711D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.27D-05 MaxDP=1.73D-03 DE=-1.00D-04 OVMax= 2.09D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.82D-05 CP: 1.00D+00 7.82D-01 E= -539.598718684645 Delta-E= -0.000013910058 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -539.598718684645 IErMin= 3 ErrMin= 2.59D-05 ErrMax= 2.59D-05 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 2.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.910D-02-0.205D-01 0.103D+01 Coeff: -0.910D-02-0.205D-01 0.103D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.74D-06 MaxDP=2.11D-04 DE=-1.39D-05 OVMax= 3.34D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.99D-06 CP: 1.00D+00 7.84D-01 1.12D+00 E= -539.598718775335 Delta-E= -0.000000090690 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -539.598718775335 IErMin= 4 ErrMin= 1.71D-05 ErrMax= 1.71D-05 EMaxC= 1.00D-01 BMatC= 6.39D-08 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.870D-02-0.223D-01 0.441D+00 0.590D+00 Coeff: -0.870D-02-0.223D-01 0.441D+00 0.590D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=7.21D-05 DE=-9.07D-08 OVMax= 8.17D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.89D-06 CP: 1.00D+00 7.84D-01 1.12D+00 8.92D-01 E= -539.598718784322 Delta-E= -0.000000008987 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -539.598718784322 IErMin= 5 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 4.09D-08 BMatP= 6.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-02-0.101D-01 0.536D-01 0.441D+00 0.519D+00 Coeff: -0.338D-02-0.101D-01 0.536D-01 0.441D+00 0.519D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=3.75D-05 DE=-8.99D-09 OVMax= 4.58D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.49D-07 CP: 1.00D+00 7.84D-01 1.13D+00 9.55D-01 6.58D-01 E= -539.598718795216 Delta-E= -0.000000010894 Rises=F Damp=F DIIS: error= 2.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -539.598718795216 IErMin= 6 ErrMin= 2.72D-06 ErrMax= 2.72D-06 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 4.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.935D-03-0.332D-02-0.173D-01 0.171D+00 0.271D+00 0.579D+00 Coeff: -0.935D-03-0.332D-02-0.173D-01 0.171D+00 0.271D+00 0.579D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=7.03D-06 DE=-1.09D-08 OVMax= 1.55D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.45D-07 CP: 1.00D+00 7.83D-01 1.13D+00 9.71D-01 7.18D-01 CP: 9.48D-01 E= -539.598718795775 Delta-E= -0.000000000559 Rises=F Damp=F DIIS: error= 7.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -539.598718795775 IErMin= 7 ErrMin= 7.90D-07 ErrMax= 7.90D-07 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 2.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-03 0.501D-03-0.179D-01-0.256D-01-0.523D-02 0.209D+00 Coeff-Com: 0.839D+00 Coeff: 0.236D-03 0.501D-03-0.179D-01-0.256D-01-0.523D-02 0.209D+00 Coeff: 0.839D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=5.72D-06 DE=-5.59D-10 OVMax= 1.22D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.78D-08 CP: 1.00D+00 7.83D-01 1.13D+00 9.86D-01 7.36D-01 CP: 1.04D+00 9.13D-01 E= -539.598718795794 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 4.21D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -539.598718795794 IErMin= 8 ErrMin= 4.21D-07 ErrMax= 4.21D-07 EMaxC= 1.00D-01 BMatC= 2.81D-11 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-03 0.459D-03-0.815D-02-0.235D-01-0.181D-01 0.774D-01 Coeff-Com: 0.450D+00 0.522D+00 Coeff: 0.176D-03 0.459D-03-0.815D-02-0.235D-01-0.181D-01 0.774D-01 Coeff: 0.450D+00 0.522D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.43D-08 MaxDP=9.64D-07 DE=-1.86D-11 OVMax= 1.77D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.81D-08 CP: 1.00D+00 7.83D-01 1.13D+00 9.87D-01 7.42D-01 CP: 1.05D+00 9.64D-01 8.96D-01 E= -539.598718796164 Delta-E= -0.000000000370 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -539.598718796164 IErMin= 9 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 1.83D-12 BMatP= 2.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-04 0.879D-04 0.102D-02-0.344D-02-0.618D-02-0.140D-01 Coeff-Com: -0.296D-02 0.188D+00 0.838D+00 Coeff: 0.196D-04 0.879D-04 0.102D-02-0.344D-02-0.618D-02-0.140D-01 Coeff: -0.296D-02 0.188D+00 0.838D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=6.99D-07 DE=-3.70D-10 OVMax= 1.13D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.36D-09 CP: 1.00D+00 7.83D-01 1.13D+00 9.87D-01 7.42D-01 CP: 1.06D+00 9.80D-01 9.97D-01 1.01D+00 E= -539.598718796163 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 2.58D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -539.598718796164 IErMin=10 ErrMin= 2.58D-08 ErrMax= 2.58D-08 EMaxC= 1.00D-01 BMatC= 3.01D-13 BMatP= 1.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-05 0.114D-04 0.113D-02 0.291D-04-0.172D-02-0.129D-01 Coeff-Com: -0.359D-01 0.492D-01 0.406D+00 0.594D+00 Coeff: -0.372D-05 0.114D-04 0.113D-02 0.291D-04-0.172D-02-0.129D-01 Coeff: -0.359D-01 0.492D-01 0.406D+00 0.594D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.47D-09 MaxDP=1.59D-07 DE= 1.25D-12 OVMax= 2.44D-07 SCF Done: E(UB+HF-LYP) = -539.598718796 A.U. after 10 cycles Convg = 0.4466D-08 -V/T = 2.5208 S**2 = 0.7514 KE= 3.548138569619D+02 PE=-2.110529039052D+03 EE= 7.557658698961D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7514, after 0.7500 Leave Link 502 at Tue Jun 3 08:33:08 2008, MaxMem= 6291456 cpu: 231.1 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 40 NBE= 39 NFC= 0 NFV= 0 NROrb= 108 NOA= 40 NOB= 39 NVA= 68 NVB= 69 Leave Link 801 at Tue Jun 3 08:33:08 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 13. Will process 14 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7830. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Tue Jun 3 08:33:12 2008, MaxMem= 6291456 cpu: 3.9 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 13. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jun 3 08:33:12 2008, MaxMem= 6291456 cpu: 0.2 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 13. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291376. G2DrvN: will do 14 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 Tue Jun 3 08:39:24 2008, MaxMem= 6291456 cpu: 370.3 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291376 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. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.102187D+03 2 0.112277D-01 0.641099D+02 3 0.169861D+01 0.467715D+00 0.174798D+03 Isotropic polarizability for W= 0.000000 113.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jun 3 08:43:24 2008, MaxMem= 6291456 cpu: 238.7 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.52504 -10.38897 -10.38895 -10.36015 -10.35230 Alpha occ. eigenvalues -- -10.35228 -3.78540 -3.77138 -2.42774 -2.42349 Alpha occ. eigenvalues -- -2.42344 -2.41176 -2.41021 -2.40922 -1.11265 Alpha occ. eigenvalues -- -0.95508 -0.92078 -0.78775 -0.78062 -0.68446 Alpha occ. eigenvalues -- -0.63732 -0.61752 -0.58651 -0.57669 -0.56007 Alpha occ. eigenvalues -- -0.53278 -0.52320 -0.52220 -0.51633 -0.51303 Alpha occ. eigenvalues -- -0.51302 -0.50194 -0.49713 -0.49661 -0.49288 Alpha occ. eigenvalues -- -0.49287 -0.43813 -0.43181 -0.41577 -0.37847 Alpha virt. eigenvalues -- -0.22206 -0.19110 -0.16973 -0.16469 -0.16454 Alpha virt. eigenvalues -- -0.10426 -0.10261 -0.09639 -0.07038 -0.03603 Alpha virt. eigenvalues -- -0.03076 -0.02693 -0.01881 -0.00728 0.00644 Alpha virt. eigenvalues -- 0.00845 0.02527 0.03988 0.05711 0.08208 Alpha virt. eigenvalues -- 0.08273 0.10837 0.11702 0.14875 0.16552 Alpha virt. eigenvalues -- 0.18039 0.18779 0.21267 0.22939 0.23191 Alpha virt. eigenvalues -- 0.23553 0.26422 0.27529 0.27645 0.28823 Alpha virt. eigenvalues -- 0.31204 0.32111 0.36369 0.37796 0.38089 Alpha virt. eigenvalues -- 0.38324 0.41547 0.44430 0.44973 0.46125 Alpha virt. eigenvalues -- 0.47562 0.50373 0.51457 0.51836 0.53853 Alpha virt. eigenvalues -- 0.55889 0.63892 0.66529 0.67013 0.74213 Alpha virt. eigenvalues -- 0.82679 0.92978 0.93063 0.96323 0.97843 Alpha virt. eigenvalues -- 1.01594 1.06271 1.06508 1.12564 1.26320 Alpha virt. eigenvalues -- 1.37886 1.53878 1.97235 Beta occ. eigenvalues -- -14.52421 -10.38899 -10.38898 -10.36018 -10.35227 Beta occ. eigenvalues -- -10.35225 -3.78389 -3.77118 -2.42560 -2.42301 Beta occ. eigenvalues -- -2.42296 -2.41160 -2.41028 -2.40933 -1.11179 Beta occ. eigenvalues -- -0.95480 -0.92066 -0.78753 -0.78034 -0.68391 Beta occ. eigenvalues -- -0.63703 -0.61733 -0.58644 -0.57456 -0.55955 Beta occ. eigenvalues -- -0.52889 -0.51916 -0.51800 -0.51595 -0.50885 Beta occ. eigenvalues -- -0.50884 -0.49942 -0.49589 -0.49523 -0.49170 Beta occ. eigenvalues -- -0.49160 -0.43769 -0.42879 -0.41583 Beta virt. eigenvalues -- -0.31259 -0.21005 -0.19016 -0.16462 -0.15786 Beta virt. eigenvalues -- -0.15300 -0.09944 -0.09889 -0.09309 -0.06832 Beta virt. eigenvalues -- -0.03275 -0.02811 -0.02260 -0.01520 -0.00120 Beta virt. eigenvalues -- 0.00765 0.01197 0.02584 0.04040 0.05763 Beta virt. eigenvalues -- 0.08220 0.08702 0.10878 0.11771 0.14907 Beta virt. eigenvalues -- 0.16626 0.18038 0.18921 0.21265 0.23054 Beta virt. eigenvalues -- 0.23268 0.23587 0.26457 0.27581 0.27663 Beta virt. eigenvalues -- 0.28889 0.31375 0.32169 0.36393 0.38761 Beta virt. eigenvalues -- 0.39093 0.39389 0.42508 0.44498 0.45543 Beta virt. eigenvalues -- 0.46701 0.47759 0.50599 0.51620 0.52164 Beta virt. eigenvalues -- 0.54724 0.55931 0.64063 0.66723 0.67544 Beta virt. eigenvalues -- 0.74550 0.83091 0.93063 0.93110 0.96325 Beta virt. eigenvalues -- 0.97839 1.01626 1.06394 1.06512 1.12733 Beta virt. eigenvalues -- 1.26327 1.37946 1.54019 1.97670 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204450 0.478736 -0.071529 -0.023595 -0.163105 0.406515 2 C 0.478736 5.012714 0.516995 -0.049491 -0.023451 -0.045554 3 C -0.071529 0.516995 4.976499 0.517059 -0.071652 -0.031446 4 C -0.023595 -0.049491 0.517059 5.011613 0.479141 -0.045479 5 C -0.163105 -0.023451 -0.071652 0.479141 5.204407 0.408427 6 N 0.406515 -0.045554 -0.031446 -0.045479 0.408427 6.477971 7 H 0.004336 -0.025384 0.332689 -0.025361 0.004348 -0.000190 8 H 0.333395 -0.029376 0.005495 -0.000625 0.003498 -0.027712 9 H -0.021964 0.324656 -0.015867 0.004007 0.000670 0.003228 10 H 0.000675 0.004012 -0.015824 0.324671 -0.022083 0.003241 11 H 0.003532 -0.000628 0.005487 -0.029226 0.333246 -0.027526 12 Ag -0.008759 0.001146 -0.003151 0.001120 -0.008626 0.145846 13 Ag 0.000728 -0.000049 -0.000049 -0.000050 0.000746 -0.003854 7 8 9 10 11 12 1 C 0.004336 0.333395 -0.021964 0.000675 0.003532 -0.008759 2 C -0.025384 -0.029376 0.324656 0.004012 -0.000628 0.001146 3 C 0.332689 0.005495 -0.015867 -0.015824 0.005487 -0.003151 4 C -0.025361 -0.000625 0.004007 0.324671 -0.029226 0.001120 5 C 0.004348 0.003498 0.000670 -0.022083 0.333246 -0.008626 6 N -0.000190 -0.027712 0.003228 0.003241 -0.027526 0.145846 7 H 0.442172 -0.000058 -0.001944 -0.001942 -0.000058 0.000220 8 H -0.000058 0.462033 0.000336 0.000002 -0.000117 0.000683 9 H -0.001944 0.000336 0.443841 -0.000081 0.000002 0.000736 10 H -0.001942 0.000002 -0.000081 0.443929 0.000338 0.000728 11 H -0.000058 -0.000117 0.000002 0.000338 0.461448 0.000635 12 Ag 0.000220 0.000683 0.000736 0.000728 0.000635 18.329685 13 Ag -0.000006 0.000214 0.000034 0.000033 0.000195 0.139743 13 1 C 0.000728 2 C -0.000049 3 C -0.000049 4 C -0.000050 5 C 0.000746 6 N -0.003854 7 H -0.000006 8 H 0.000214 9 H 0.000034 10 H 0.000033 11 H 0.000195 12 Ag 0.139743 13 Ag 18.537776 Mulliken atomic charges: 1 1 C -0.143414 2 C -0.164326 3 C -0.144708 4 C -0.163784 5 C -0.145565 6 N -0.263467 7 H 0.271176 8 H 0.252234 9 H 0.262346 10 H 0.262301 11 H 0.252672 12 Ag 0.399994 13 Ag 0.324539 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.108820 2 C 0.098020 3 C 0.126469 4 C 0.098517 5 C 0.107107 6 N -0.263467 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.399994 13 Ag 0.324539 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000054 0.000196 0.000170 -0.000120 0.001499 -0.005359 2 C 0.000196 0.001932 -0.000168 0.000019 -0.000113 -0.000070 3 C 0.000170 -0.000168 -0.001898 -0.000171 0.000177 -0.000087 4 C -0.000120 0.000019 -0.000171 0.001908 0.000234 -0.000059 5 C 0.001499 -0.000113 0.000177 0.000234 -0.000120 -0.005194 6 N -0.005359 -0.000070 -0.000087 -0.000059 -0.005194 0.053144 7 H 0.000012 -0.000015 0.000084 -0.000016 0.000011 -0.000007 8 H -0.000239 0.000056 -0.000010 -0.000001 0.000080 -0.000419 9 H -0.000275 0.000161 -0.000030 -0.000006 0.000001 0.000015 10 H 0.000001 -0.000007 -0.000032 0.000159 -0.000273 0.000016 11 H 0.000083 -0.000001 -0.000011 0.000049 -0.000246 -0.000410 12 Ag 0.001747 -0.000015 -0.000021 -0.000018 0.001670 -0.010831 13 Ag 0.000991 0.000015 -0.000010 0.000013 0.000956 -0.004448 7 8 9 10 11 12 1 C 0.000012 -0.000239 -0.000275 0.000001 0.000083 0.001747 2 C -0.000015 0.000056 0.000161 -0.000007 -0.000001 -0.000015 3 C 0.000084 -0.000010 -0.000030 -0.000032 -0.000011 -0.000021 4 C -0.000016 -0.000001 -0.000006 0.000159 0.000049 -0.000018 5 C 0.000011 0.000080 0.000001 -0.000273 -0.000246 0.001670 6 N -0.000007 -0.000419 0.000015 0.000016 -0.000410 -0.010831 7 H 0.000103 0.000000 -0.000008 -0.000009 0.000000 -0.000026 8 H 0.000000 0.000675 0.000021 0.000000 0.000001 0.000447 9 H -0.000008 0.000021 0.000256 0.000000 0.000000 0.000088 10 H -0.000009 0.000000 0.000000 0.000256 0.000021 0.000088 11 H 0.000000 0.000001 0.000000 0.000021 0.000683 0.000445 12 Ag -0.000026 0.000447 0.000088 0.000088 0.000445 0.146179 13 Ag -0.000001 0.000202 0.000008 0.000008 0.000203 0.133436 13 1 C 0.000991 2 C 0.000015 3 C -0.000010 4 C 0.000013 5 C 0.000956 6 N -0.004448 7 H -0.000001 8 H 0.000202 9 H 0.000008 10 H 0.000008 11 H 0.000203 12 Ag 0.133436 13 Ag 0.567519 Mulliken atomic spin densities: 1 1 C -0.001242 2 C 0.001991 3 C -0.002007 4 C 0.001991 5 C -0.001319 6 N 0.026291 7 H 0.000126 8 H 0.000812 9 H 0.000231 10 H 0.000229 11 H 0.000817 12 Ag 0.273188 13 Ag 0.698891 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.089592 2 C -0.109839 3 C 0.128603 4 C -0.110149 5 C 0.089988 6 N -0.382392 7 H 0.085262 8 H 0.080301 9 H 0.080132 10 H 0.080071 11 H 0.080562 12 Ag 0.552625 13 Ag 0.335245 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.169893 2 C -0.029707 3 C 0.213864 4 C -0.030078 5 C 0.170550 6 N -0.382392 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.552625 13 Ag 0.335245 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 3688.1916 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3565 Y= 0.3081 Z= -11.5154 Tot= 12.7040 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5842 YY= -73.3029 ZZ= 18.7174 XY= 0.3413 XZ= -11.5585 YZ= -0.8184 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1943 YY= -36.9130 ZZ= 55.1072 XY= 0.3413 XZ= -11.5585 YZ= -0.8184 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -196.3648 YYY= 0.7784 ZZZ= -53.0235 XYY= -82.8969 XXY= 0.7714 XXZ= 125.9330 XZZ= 14.1080 YZZ= 4.7845 YYZ= 129.0573 XYZ= -0.8505 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -710.3522 YYYY= -78.3884 ZZZZ= -1870.9489 XXXY= 1.7510 XXXZ= 416.4470 YYYX= 0.8526 YYYZ= -2.4418 ZZZX= -49.4872 ZZZY= -24.1745 XXYY= -164.5947 XXZZ= -824.0250 YYZZ= -822.0910 XXYZ= -1.6030 YYXZ= 132.5624 ZZXY= 5.0527 N-N= 4.603505933978D+02 E-N=-2.110529037078D+03 KE= 3.548138569619D+02 Exact polarizability: 102.187 0.011 64.110 1.699 0.468 174.798 Approx polarizability: 159.859 0.011 81.698 1.031 0.455 209.433 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00102 -1.14866 -0.40987 -0.38315 2 C(13) 0.00065 0.73256 0.26140 0.24436 3 C(13) -0.00027 -0.30285 -0.10807 -0.10102 4 C(13) 0.00065 0.73390 0.26187 0.24480 5 C(13) -0.00102 -1.15183 -0.41100 -0.38421 6 N(14) 0.03909 12.63031 4.50681 4.21302 7 H(1) 0.00005 0.21017 0.07499 0.07010 8 H(1) 0.00011 0.50454 0.18003 0.16830 9 H(1) 0.00012 0.53702 0.19162 0.17913 10 H(1) 0.00012 0.53172 0.18973 0.17736 11 H(1) 0.00012 0.51505 0.18378 0.17180 12 Ag(107 0.00005 -0.00970 -0.00346 -0.00323 13 Ag(107 0.00015 -0.02776 -0.00990 -0.00926 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001970 -0.005089 0.003119 2 Atom -0.001814 -0.000500 0.002314 3 Atom 0.000423 -0.002516 0.002093 4 Atom -0.001728 -0.000499 0.002227 5 Atom 0.002282 -0.005074 0.002792 6 Atom -0.035767 -0.026054 0.061821 7 Atom -0.000214 -0.000349 0.000562 8 Atom -0.000117 -0.001773 0.001890 9 Atom -0.000183 -0.000560 0.000743 10 Atom -0.000124 -0.000560 0.000684 11 Atom 0.000080 -0.001772 0.001692 12 Atom -0.009893 -0.013114 0.023007 13 Atom -0.038422 -0.038630 0.077053 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000059 -0.003326 -0.000010 2 Atom -0.000002 -0.000720 0.000001 3 Atom 0.000000 0.000044 0.000002 4 Atom 0.000002 0.000928 0.000000 5 Atom -0.000059 0.003350 -0.000007 6 Atom 0.000019 0.002504 0.000733 7 Atom 0.000000 0.000020 0.000003 8 Atom -0.000013 -0.001791 0.000026 9 Atom -0.000002 -0.000544 0.000005 10 Atom 0.000002 0.000589 0.000005 11 Atom 0.000015 0.001889 0.000026 12 Atom 0.000020 0.000169 0.001083 13 Atom -0.000012 0.002201 -0.000619 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -0.683 -0.244 -0.228 -0.0096 1.0000 -0.0026 1 C(13) Bbb -0.0008 -0.111 -0.040 -0.037 0.7649 0.0090 0.6441 Bcc 0.0059 0.794 0.283 0.265 -0.6441 -0.0042 0.7649 Baa -0.0019 -0.260 -0.093 -0.087 0.9859 0.0015 0.1670 2 C(13) Bbb -0.0005 -0.067 -0.024 -0.022 -0.0014 1.0000 -0.0006 Bcc 0.0024 0.327 0.117 0.109 -0.1671 0.0004 0.9859 Baa -0.0025 -0.338 -0.120 -0.113 0.0000 1.0000 -0.0004 3 C(13) Bbb 0.0004 0.057 0.020 0.019 0.9997 0.0000 -0.0260 Bcc 0.0021 0.281 0.100 0.094 0.0260 0.0004 0.9997 Baa -0.0019 -0.260 -0.093 -0.087 0.9760 -0.0015 -0.2177 4 C(13) Bbb -0.0005 -0.067 -0.024 -0.022 0.0015 1.0000 -0.0005 Bcc 0.0024 0.327 0.117 0.109 0.2177 0.0002 0.9760 Baa -0.0051 -0.681 -0.243 -0.227 0.0094 1.0000 -0.0031 5 C(13) Bbb -0.0008 -0.110 -0.039 -0.037 0.7333 -0.0090 -0.6798 Bcc 0.0059 0.791 0.282 0.264 0.6798 -0.0041 0.7334 Baa -0.0358 -1.382 -0.493 -0.461 0.9997 0.0000 -0.0256 6 N(14) Bbb -0.0261 -1.005 -0.359 -0.335 -0.0002 1.0000 -0.0083 Bcc 0.0619 2.387 0.852 0.796 0.0256 0.0083 0.9996 Baa -0.0003 -0.186 -0.066 -0.062 -0.0001 1.0000 -0.0029 7 H(1) Bbb -0.0002 -0.114 -0.041 -0.038 0.9997 0.0000 -0.0262 Bcc 0.0006 0.300 0.107 0.100 0.0262 0.0029 0.9997 Baa -0.0018 -0.946 -0.338 -0.316 0.0006 1.0000 -0.0069 8 H(1) Bbb -0.0012 -0.622 -0.222 -0.208 0.8628 0.0029 0.5056 Bcc 0.0029 1.568 0.560 0.523 -0.5056 0.0063 0.8627 Baa -0.0006 -0.299 -0.107 -0.100 -0.0021 1.0000 -0.0047 9 H(1) Bbb -0.0004 -0.232 -0.083 -0.077 0.9077 0.0039 0.4195 Bcc 0.0010 0.531 0.189 0.177 -0.4195 0.0034 0.9077 Baa -0.0006 -0.299 -0.107 -0.100 0.0017 1.0000 -0.0047 10 H(1) Bbb -0.0004 -0.232 -0.083 -0.077 0.8846 -0.0037 -0.4662 Bcc 0.0010 0.530 0.189 0.177 0.4663 0.0034 0.8846 Baa -0.0018 -0.945 -0.337 -0.315 -0.0010 1.0000 -0.0068 11 H(1) Bbb -0.0012 -0.623 -0.222 -0.208 0.8344 -0.0030 -0.5511 Bcc 0.0029 1.569 0.560 0.523 0.5511 0.0062 0.8344 Baa -0.0131 0.285 0.102 0.095 -0.0047 0.9995 -0.0299 12 Ag(107 Bbb -0.0099 0.215 0.077 0.072 1.0000 0.0046 -0.0053 Bcc 0.0230 -0.500 -0.178 -0.167 0.0052 0.0299 0.9995 Baa -0.0386 0.838 0.299 0.280 0.0020 1.0000 0.0053 13 Ag(107 Bbb -0.0385 0.835 0.298 0.278 0.9998 -0.0019 -0.0191 Bcc 0.0771 -1.673 -0.597 -0.558 0.0191 -0.0053 0.9998 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 08:43:26 2008, MaxMem= 6291456 cpu: 2.0 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 2.10740161D+00 1.21207543D-01-4.53049318D+00 Polarizability= 1.02187396D+02 1.12276546D-02 6.41099224D+01 1.69860804D+00 4.67714664D-01 1.74797685D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004179 -0.000055270 0.000004882 2 6 0.000007559 -0.000167653 0.000005654 3 6 0.000008875 -0.000093065 -0.000001576 4 6 0.000003891 -0.000167819 -0.000004918 5 6 0.000003104 -0.000054948 -0.000005962 6 7 -0.000003584 -0.000376476 0.000000435 7 1 0.000013810 0.000292029 0.000000782 8 1 -0.000003449 0.000271464 0.000009122 9 1 0.000007218 0.000324598 0.000009568 10 1 0.000008885 0.000324598 -0.000009834 11 1 -0.000002778 0.000271714 -0.000009574 12 47 -0.000013273 0.000568551 0.000009692 13 47 -0.000026078 0.000752004 -0.000008270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752004 RMS 0.000199169 Leave Link 716 at Tue Jun 3 08:43:26 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 Tue Jun 3 08:43:26 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. 108 basis functions, 270 primitive gaussians, 112 cartesian basis functions 40 alpha electrons 39 beta electrons nuclear repulsion energy 460.3505964303 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 13 NActive= 13 NUniq= 13 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 08:43:29 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= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7830. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 839 NPtTot= 127964 NUsed= 131767 NTot= 131783 NSgBfM= 112 112 112 112. Leave Link 302 at Tue Jun 3 08:43:32 2008, MaxMem= 6291456 cpu: 2.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 459.8682221988 hartrees. Leave Link 303 at Tue Jun 3 08:43:32 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7514 Leave Link 401 at Tue Jun 3 08:43:33 2008, MaxMem= 6291456 cpu: 0.7 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 131766 words used for storage of precomputed grid. IEnd= 988269 IEndB= 988269 NGot= 6291456 MDV= 6127644 LenX= 6127644 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= -539.607166468827 DIIS: error= 1.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -539.607166468827 IErMin= 1 ErrMin= 1.25D-03 ErrMax= 1.25D-03 EMaxC= 1.00D-01 BMatC= 2.42D-04 BMatP= 2.42D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 GapD= 0.123 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.59D-04 MaxDP=1.27D-02 OVMax= 2.67D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.59D-04 CP: 1.00D+00 E= -539.607385010972 Delta-E= -0.000218542145 Rises=F Damp=F DIIS: error= 1.52D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -539.607385010972 IErMin= 1 ErrMin= 1.25D-03 ErrMax= 1.52D-03 EMaxC= 1.00D-01 BMatC= 2.58D-04 BMatP= 2.42D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02 Coeff-Com: 0.511D+00 0.489D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.503D+00 0.497D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=1.34D-04 MaxDP=3.20D-03 DE=-2.19D-04 OVMax= 5.94D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.16D-04 CP: 1.00D+00 8.53D-01 E= -539.607454078051 Delta-E= -0.000069067078 Rises=F Damp=F DIIS: error= 6.89D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -539.607454078051 IErMin= 3 ErrMin= 6.89D-04 ErrMax= 6.89D-04 EMaxC= 1.00D-01 BMatC= 7.80D-05 BMatP= 2.42D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.89D-03 Coeff-Com: 0.112D+00 0.333D+00 0.555D+00 Coeff-En: 0.000D+00 0.209D+00 0.791D+00 Coeff: 0.111D+00 0.332D+00 0.557D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.119 Goal= None Shift= 0.000 RMSDP=4.82D-05 MaxDP=1.61D-03 DE=-6.91D-05 OVMax= 2.01D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.05D-05 CP: 1.00D+00 8.63D-01 7.77D-01 E= -539.607473758617 Delta-E= -0.000019680566 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -539.607473758617 IErMin= 4 ErrMin= 1.51D-04 ErrMax= 1.51D-04 EMaxC= 1.00D-01 BMatC= 9.31D-06 BMatP= 7.80D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: 0.420D-01 0.164D+00 0.315D+00 0.479D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.419D-01 0.164D+00 0.315D+00 0.480D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=5.70D-04 DE=-1.97D-05 OVMax= 7.01D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.44D-05 CP: 1.00D+00 8.71D-01 8.13D-01 8.33D-01 E= -539.607475905715 Delta-E= -0.000002147098 Rises=F Damp=F DIIS: error= 5.95D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -539.607475905715 IErMin= 5 ErrMin= 5.95D-05 ErrMax= 5.95D-05 EMaxC= 1.00D-01 BMatC= 8.68D-07 BMatP= 9.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.692D-03 0.121D-01 0.186D-01 0.227D+00 0.743D+00 Coeff: -0.692D-03 0.121D-01 0.186D-01 0.227D+00 0.743D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=6.41D-06 MaxDP=2.00D-04 DE=-2.15D-06 OVMax= 2.96D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.83D-06 CP: 1.00D+00 8.75D-01 8.21D-01 9.21D-01 9.62D-01 E= -539.607476151561 Delta-E= -0.000000245846 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -539.607476151561 IErMin= 6 ErrMin= 1.52D-05 ErrMax= 1.52D-05 EMaxC= 1.00D-01 BMatC= 9.49D-08 BMatP= 8.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-02-0.853D-02-0.207D-01 0.662D-01 0.361D+00 0.606D+00 Coeff: -0.414D-02-0.853D-02-0.207D-01 0.662D-01 0.361D+00 0.606D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=4.97D-05 DE=-2.46D-07 OVMax= 1.25D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.87D-06 CP: 1.00D+00 8.76D-01 8.21D-01 9.45D-01 1.01D+00 CP: 9.82D-01 E= -539.607476185422 Delta-E= -0.000000033861 Rises=F Damp=F DIIS: error= 5.97D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -539.607476185422 IErMin= 7 ErrMin= 5.97D-06 ErrMax= 5.97D-06 EMaxC= 1.00D-01 BMatC= 8.10D-09 BMatP= 9.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-03-0.409D-02-0.837D-02-0.177D-01-0.452D-02 0.207D+00 Coeff-Com: 0.828D+00 Coeff: -0.503D-03-0.409D-02-0.837D-02-0.177D-01-0.452D-02 0.207D+00 Coeff: 0.828D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=4.54D-05 DE=-3.39D-08 OVMax= 7.58D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.92D-07 CP: 1.00D+00 8.76D-01 8.25D-01 9.49D-01 1.05D+00 CP: 1.11D+00 1.07D+00 E= -539.607476190299 Delta-E= -0.000000004877 Rises=F Damp=F DIIS: error= 2.25D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -539.607476190299 IErMin= 8 ErrMin= 2.25D-06 ErrMax= 2.25D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 8.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-03-0.836D-03-0.150D-02-0.134D-01-0.393D-01 0.251D-01 Coeff-Com: 0.354D+00 0.676D+00 Coeff: 0.143D-03-0.836D-03-0.150D-02-0.134D-01-0.393D-01 0.251D-01 Coeff: 0.354D+00 0.676D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=4.18D-07 MaxDP=1.31D-05 DE=-4.88D-09 OVMax= 3.49D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.13D-07 CP: 1.00D+00 8.76D-01 8.25D-01 9.51D-01 1.06D+00 CP: 1.14D+00 1.14D+00 1.04D+00 E= -539.607476191057 Delta-E= -0.000000000758 Rises=F Damp=F DIIS: error= 7.08D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -539.607476191057 IErMin= 9 ErrMin= 7.08D-07 ErrMax= 7.08D-07 EMaxC= 1.00D-01 BMatC= 2.32D-10 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-03 0.573D-03 0.101D-02-0.487D-03-0.134D-01-0.354D-01 Coeff-Com: -0.505D-01 0.279D+00 0.819D+00 Coeff: 0.127D-03 0.573D-03 0.101D-02-0.487D-03-0.134D-01-0.354D-01 Coeff: -0.505D-01 0.279D+00 0.819D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=2.21D-07 MaxDP=7.55D-06 DE=-7.58D-10 OVMax= 1.71D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 8.76D-01 8.25D-01 9.52D-01 1.06D+00 CP: 1.16D+00 1.20D+00 1.17D+00 1.03D+00 E= -539.607476191322 Delta-E= -0.000000000265 Rises=F Damp=F DIIS: error= 5.80D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -539.607476191322 IErMin=10 ErrMin= 5.80D-07 ErrMax= 5.80D-07 EMaxC= 1.00D-01 BMatC= 6.92D-11 BMatP= 2.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.698D-04 0.472D-03 0.797D-03 0.126D-02-0.370D-02-0.244D-01 Coeff-Com: -0.758D-01 0.974D-01 0.492D+00 0.512D+00 Coeff: 0.698D-04 0.472D-03 0.797D-03 0.126D-02-0.370D-02-0.244D-01 Coeff: -0.758D-01 0.974D-01 0.492D+00 0.512D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=7.07D-08 MaxDP=1.64D-06 DE=-2.65D-10 OVMax= 3.57D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.03D-08 CP: 1.00D+00 8.76D-01 8.25D-01 9.53D-01 1.06D+00 CP: 1.17D+00 1.21D+00 1.20D+00 1.10D+00 8.20D-01 E= -539.607476190957 Delta-E= 0.000000000365 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -539.607476191322 IErMin=11 ErrMin= 1.61D-07 ErrMax= 1.61D-07 EMaxC= 1.00D-01 BMatC= 6.21D-12 BMatP= 6.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.487D-05 0.789D-04 0.974D-04 0.653D-03 0.191D-02-0.514D-03 Coeff-Com: -0.208D-01-0.236D-01-0.773D-03 0.200D+00 0.842D+00 Coeff: 0.487D-05 0.789D-04 0.974D-04 0.653D-03 0.191D-02-0.514D-03 Coeff: -0.208D-01-0.236D-01-0.773D-03 0.200D+00 0.842D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=8.77D-07 DE= 3.65D-10 OVMax= 2.05D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 1.00D+00 8.76D-01 8.25D-01 9.52D-01 1.06D+00 CP: 1.17D+00 1.21D+00 1.22D+00 1.12D+00 9.81D-01 CP: 1.04D+00 E= -539.607476190857 Delta-E= 0.000000000100 Rises=F Damp=F DIIS: error= 9.11D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -539.607476191322 IErMin=12 ErrMin= 9.11D-08 ErrMax= 9.11D-08 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 6.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-04-0.433D-04-0.993D-04 0.143D-03 0.172D-02 0.431D-02 Coeff-Com: 0.326D-02-0.304D-01-0.875D-01 0.133D-01 0.432D+00 0.663D+00 Coeff: -0.103D-04-0.433D-04-0.993D-04 0.143D-03 0.172D-02 0.431D-02 Coeff: 0.326D-02-0.304D-01-0.875D-01 0.133D-01 0.432D+00 0.663D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=4.15D-07 DE= 9.97D-11 OVMax= 5.61D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 8.86D-09 CP: 1.00D+00 8.76D-01 8.25D-01 9.52D-01 1.06D+00 CP: 1.17D+00 1.21D+00 1.22D+00 1.14D+00 1.01D+00 CP: 1.16D+00 1.11D+00 E= -539.607476191013 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 5.49D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=10 EnMin= -539.607476191322 IErMin=13 ErrMin= 5.49D-08 ErrMax= 5.49D-08 EMaxC= 1.00D-01 BMatC= 2.26D-13 BMatP= 1.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-05-0.189D-04-0.216D-04-0.157D-03-0.714D-03-0.573D-03 Coeff-Com: 0.483D-02 0.660D-02 0.838D-02-0.435D-01-0.220D+00-0.377D-01 Coeff-Com: 0.128D+01 Coeff: -0.205D-05-0.189D-04-0.216D-04-0.157D-03-0.714D-03-0.573D-03 Coeff: 0.483D-02 0.660D-02 0.838D-02-0.435D-01-0.220D+00-0.377D-01 Coeff: 0.128D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=4.55D-07 DE=-1.56D-10 OVMax= 6.01D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 5.68D-09 CP: 1.00D+00 8.76D-01 8.25D-01 9.52D-01 1.06D+00 CP: 1.17D+00 1.21D+00 1.22D+00 1.14D+00 1.03D+00 CP: 1.21D+00 1.45D+00 1.55D+00 E= -539.607476191376 Delta-E= -0.000000000363 Rises=F Damp=F DIIS: error= 3.61D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -539.607476191376 IErMin=14 ErrMin= 3.61D-08 ErrMax= 3.61D-08 EMaxC= 1.00D-01 BMatC= 6.24D-14 BMatP= 2.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-05 0.652D-05 0.243D-04-0.555D-04-0.417D-03-0.949D-03 Coeff-Com: 0.364D-04 0.832D-02 0.191D-01-0.113D-01-0.136D+00-0.178D+00 Coeff-Com: 0.225D+00 0.107D+01 Coeff: 0.253D-05 0.652D-05 0.243D-04-0.555D-04-0.417D-03-0.949D-03 Coeff: 0.364D-04 0.832D-02 0.191D-01-0.113D-01-0.136D+00-0.178D+00 Coeff: 0.225D+00 0.107D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.118 Goal= None Shift= 0.000 RMSDP=5.94D-09 MaxDP=2.18D-07 DE=-3.63D-10 OVMax= 3.71D-07 SCF Done: E(UB+HF-LYP) = -539.607476191 A.U. after 14 cycles Convg = 0.5944D-08 -V/T = 2.5208 S**2 = 0.7515 KE= 3.548238834194D+02 PE=-2.110083562679D+03 EE= 7.557839808696D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7515, after 0.7500 Leave Link 502 at Tue Jun 3 08:48:48 2008, MaxMem= 6291456 cpu: 313.7 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 40 NBE= 39 NFC= 0 NFV= 0 NROrb= 108 NOA= 40 NOB= 39 NVA= 68 NVB= 69 Leave Link 801 at Tue Jun 3 08:48:48 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 13. Will process 14 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7830. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Tue Jun 3 08:48:52 2008, MaxMem= 6291456 cpu: 3.9 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 13. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jun 3 08:48:52 2008, MaxMem= 6291456 cpu: 0.2 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 13. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291376. G2DrvN: will do 14 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 Tue Jun 3 08:55:04 2008, MaxMem= 6291456 cpu: 369.8 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291376 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. 2 vectors were produced by pass 11. 2 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= 8.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.101846D+03 2 0.000000D+00 0.636863D+02 3 0.161720D+01 -0.377175D-03 0.171055D+03 Isotropic polarizability for W= 0.000000 112.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jun 3 08:59:08 2008, MaxMem= 6291456 cpu: 242.9 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.52246 -10.38823 -10.38819 -10.36202 -10.35338 Alpha occ. eigenvalues -- -10.35331 -3.76951 -3.76055 -2.41193 -2.40766 Alpha occ. eigenvalues -- -2.40761 -2.40084 -2.39939 -2.39843 -1.11132 Alpha occ. eigenvalues -- -0.95600 -0.92058 -0.78766 -0.78129 -0.68439 Alpha occ. eigenvalues -- -0.63742 -0.61846 -0.58651 -0.57502 -0.55844 Alpha occ. eigenvalues -- -0.52312 -0.51739 -0.50827 -0.50789 -0.49727 Alpha occ. eigenvalues -- -0.49726 -0.49191 -0.48629 -0.48590 -0.48205 Alpha occ. eigenvalues -- -0.48091 -0.43800 -0.42551 -0.41593 -0.36381 Alpha virt. eigenvalues -- -0.20612 -0.19049 -0.16499 -0.15572 -0.15062 Alpha virt. eigenvalues -- -0.09423 -0.08899 -0.08331 -0.05814 -0.02661 Alpha virt. eigenvalues -- -0.02627 -0.00868 -0.00866 0.00882 0.01001 Alpha virt. eigenvalues -- 0.02184 0.02318 0.03738 0.05586 0.08472 Alpha virt. eigenvalues -- 0.09644 0.10869 0.11725 0.14827 0.16436 Alpha virt. eigenvalues -- 0.17996 0.19180 0.21281 0.23211 0.23513 Alpha virt. eigenvalues -- 0.23587 0.26179 0.27594 0.27606 0.28812 Alpha virt. eigenvalues -- 0.31119 0.32188 0.36328 0.38847 0.39479 Alpha virt. eigenvalues -- 0.39781 0.42564 0.44418 0.46055 0.47298 Alpha virt. eigenvalues -- 0.47743 0.50568 0.51442 0.52510 0.54910 Alpha virt. eigenvalues -- 0.55935 0.64309 0.67088 0.67940 0.75250 Alpha virt. eigenvalues -- 0.83377 0.92705 0.93325 0.96169 0.97816 Alpha virt. eigenvalues -- 1.01561 1.06360 1.06433 1.12731 1.26255 Alpha virt. eigenvalues -- 1.37842 1.54101 1.98293 Beta occ. eigenvalues -- -14.52164 -10.38826 -10.38821 -10.36205 -10.35334 Beta occ. eigenvalues -- -10.35327 -3.76802 -3.76032 -2.40976 -2.40720 Beta occ. eigenvalues -- -2.40715 -2.40067 -2.39944 -2.39851 -1.11048 Beta occ. eigenvalues -- -0.95573 -0.92047 -0.78745 -0.78102 -0.68389 Beta occ. eigenvalues -- -0.63714 -0.61830 -0.58644 -0.57318 -0.55796 Beta occ. eigenvalues -- -0.51949 -0.51722 -0.50411 -0.50377 -0.49324 Beta occ. eigenvalues -- -0.49323 -0.48875 -0.48491 -0.48442 -0.48078 Beta occ. eigenvalues -- -0.47954 -0.43751 -0.42250 -0.41599 Beta virt. eigenvalues -- -0.29761 -0.19457 -0.18982 -0.16505 -0.14431 Beta virt. eigenvalues -- -0.13906 -0.08976 -0.08505 -0.07978 -0.05460 Beta virt. eigenvalues -- -0.02581 -0.02347 -0.00504 -0.00447 0.00916 Beta virt. eigenvalues -- 0.01600 0.02362 0.02722 0.03829 0.05645 Beta virt. eigenvalues -- 0.08468 0.10081 0.10911 0.11800 0.14883 Beta virt. eigenvalues -- 0.16494 0.17996 0.19339 0.21277 0.23276 Beta virt. eigenvalues -- 0.23611 0.23637 0.26204 0.27608 0.27675 Beta virt. eigenvalues -- 0.28879 0.31251 0.32240 0.36350 0.39850 Beta virt. eigenvalues -- 0.40441 0.40809 0.43337 0.44603 0.46617 Beta virt. eigenvalues -- 0.47913 0.47936 0.50856 0.51558 0.52839 Beta virt. eigenvalues -- 0.55847 0.55981 0.64518 0.67280 0.68499 Beta virt. eigenvalues -- 0.75593 0.83818 0.92706 0.93444 0.96171 Beta virt. eigenvalues -- 0.97810 1.01583 1.06415 1.06497 1.12928 Beta virt. eigenvalues -- 1.26260 1.37901 1.54242 1.98740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202439 0.476978 -0.071890 -0.022895 -0.165086 0.409699 2 C 0.476978 5.019536 0.517861 -0.050754 -0.022755 -0.045831 3 C -0.071890 0.517861 4.981940 0.517944 -0.071967 -0.031665 4 C -0.022895 -0.050754 0.517944 5.018056 0.477406 -0.045732 5 C -0.165086 -0.022755 -0.071967 0.477406 5.202186 0.411600 6 N 0.409699 -0.045831 -0.031665 -0.045732 0.411600 6.472916 7 H 0.004343 -0.025434 0.331353 -0.025367 0.004356 -0.000199 8 H 0.334269 -0.030730 0.005446 -0.000679 0.003785 -0.027171 9 H -0.021251 0.323912 -0.016381 0.004029 0.000673 0.003244 10 H 0.000679 0.004032 -0.016365 0.323999 -0.021350 0.003254 11 H 0.003817 -0.000680 0.005439 -0.030539 0.334158 -0.026985 12 Ag -0.007860 0.001140 -0.003163 0.001111 -0.007745 0.139152 13 Ag 0.000562 -0.000041 -0.000052 -0.000042 0.000589 -0.003210 7 8 9 10 11 12 1 C 0.004343 0.334269 -0.021251 0.000679 0.003817 -0.007860 2 C -0.025434 -0.030730 0.323912 0.004032 -0.000680 0.001140 3 C 0.331353 0.005446 -0.016381 -0.016365 0.005439 -0.003163 4 C -0.025367 -0.000679 0.004029 0.323999 -0.030539 0.001111 5 C 0.004356 0.003785 0.000673 -0.021350 0.334158 -0.007745 6 N -0.000199 -0.027171 0.003244 0.003254 -0.026985 0.139152 7 H 0.452347 -0.000060 -0.001880 -0.001879 -0.000059 0.000244 8 H -0.000060 0.458261 0.000406 0.000002 -0.000110 0.000690 9 H -0.001880 0.000406 0.448811 -0.000082 0.000002 0.000774 10 H -0.001879 0.000002 -0.000082 0.448486 0.000402 0.000763 11 H -0.000059 -0.000110 0.000002 0.000402 0.457295 0.000629 12 Ag 0.000244 0.000690 0.000774 0.000763 0.000629 18.337408 13 Ag -0.000005 0.000188 0.000030 0.000029 0.000169 0.149958 13 1 C 0.000562 2 C -0.000041 3 C -0.000052 4 C -0.000042 5 C 0.000589 6 N -0.003210 7 H -0.000005 8 H 0.000188 9 H 0.000030 10 H 0.000029 11 H 0.000169 12 Ag 0.149958 13 Ag 18.497873 Mulliken atomic charges: 1 1 C -0.143805 2 C -0.167235 3 C -0.148500 4 C -0.166538 5 C -0.145848 6 N -0.259071 7 H 0.262241 8 H 0.255704 9 H 0.257711 10 H 0.258029 11 H 0.256464 12 Ag 0.386897 13 Ag 0.353950 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.111899 2 C 0.090476 3 C 0.113741 4 C 0.091491 5 C 0.110616 6 N -0.259071 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.386897 13 Ag 0.353950 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.000206 0.000292 0.000183 -0.000135 0.001502 -0.005330 2 C 0.000292 0.001763 -0.000153 0.000013 -0.000128 -0.000049 3 C 0.000183 -0.000153 -0.001880 -0.000156 0.000189 -0.000099 4 C -0.000135 0.000013 -0.000156 0.001746 0.000328 -0.000039 5 C 0.001502 -0.000128 0.000189 0.000328 -0.000371 -0.005166 6 N -0.005330 -0.000049 -0.000099 -0.000039 -0.005166 0.053917 7 H 0.000006 -0.000011 0.000085 -0.000012 0.000005 -0.000005 8 H -0.000292 0.000049 -0.000012 -0.000001 0.000089 -0.000454 9 H -0.000282 0.000152 -0.000034 -0.000006 0.000002 0.000015 10 H 0.000002 -0.000007 -0.000035 0.000150 -0.000280 0.000015 11 H 0.000092 -0.000002 -0.000012 0.000042 -0.000297 -0.000443 12 Ag 0.002054 -0.000038 -0.000047 -0.000042 0.001962 -0.012832 13 Ag 0.000896 0.000002 -0.000010 -0.000001 0.000865 -0.004299 7 8 9 10 11 12 1 C 0.000006 -0.000292 -0.000282 0.000002 0.000092 0.002054 2 C -0.000011 0.000049 0.000152 -0.000007 -0.000002 -0.000038 3 C 0.000085 -0.000012 -0.000034 -0.000035 -0.000012 -0.000047 4 C -0.000012 -0.000001 -0.000006 0.000150 0.000042 -0.000042 5 C 0.000005 0.000089 0.000002 -0.000280 -0.000297 0.001962 6 N -0.000005 -0.000454 0.000015 0.000015 -0.000443 -0.012832 7 H 0.000080 0.000000 -0.000007 -0.000007 0.000000 -0.000021 8 H 0.000000 0.000683 0.000022 0.000000 0.000001 0.000553 9 H -0.000007 0.000022 0.000251 0.000000 0.000000 0.000095 10 H -0.000007 0.000000 0.000000 0.000250 0.000022 0.000095 11 H 0.000000 0.000001 0.000000 0.000022 0.000689 0.000547 12 Ag -0.000021 0.000553 0.000095 0.000095 0.000547 0.167616 13 Ag -0.000001 0.000201 0.000008 0.000008 0.000202 0.141980 13 1 C 0.000896 2 C 0.000002 3 C -0.000010 4 C -0.000001 5 C 0.000865 6 N -0.004299 7 H -0.000001 8 H 0.000201 9 H 0.000008 10 H 0.000008 11 H 0.000202 12 Ag 0.141980 13 Ag 0.531501 Mulliken atomic spin densities: 1 1 C -0.001219 2 C 0.001884 3 C -0.001979 4 C 0.001887 5 C -0.001299 6 N 0.025233 7 H 0.000111 8 H 0.000839 9 H 0.000215 10 H 0.000213 11 H 0.000842 12 Ag 0.301923 13 Ag 0.671350 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.097386 2 C -0.112584 3 C 0.123392 4 C -0.112769 5 C 0.097861 6 N -0.390156 7 H 0.075811 8 H 0.082446 9 H 0.075692 10 H 0.075990 11 H 0.082988 12 Ag 0.538805 13 Ag 0.365139 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.179831 2 C -0.036892 3 C 0.199203 4 C -0.036779 5 C 0.180849 6 N -0.390156 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.538805 13 Ag 0.365139 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 3685.7788 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3485 Y= 0.0001 Z= -12.3467 Tot= 13.4554 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6368 YY= -73.2614 ZZ= 21.9737 XY= 0.0001 XZ= -12.4727 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.3287 YY= -37.9532 ZZ= 57.2819 XY= 0.0001 XZ= -12.4727 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -196.5556 YYY= -0.0024 ZZZ= -82.7715 XYY= -82.8598 XXY= -0.0007 XXZ= 123.6917 XZZ= 17.3872 YZZ= 0.0015 YYZ= 128.1820 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -711.2576 YYYY= -78.1943 ZZZZ= -1685.9088 XXXY= -0.0024 XXXZ= 411.2122 YYYX= -0.0026 YYYZ= 0.0108 ZZZX= -80.6953 ZZZY= -0.0037 XXYY= -164.5291 XXZZ= -817.2379 YYZZ= -817.8635 XXYZ= 0.0031 YYXZ= 131.6183 ZZXY= 0.0015 N-N= 4.598682221988D+02 E-N=-2.110083563114D+03 KE= 3.548238834194D+02 Exact polarizability: 101.846 0.000 63.686 1.617 0.000 171.055 Approx polarizability: 159.530 0.000 81.178 0.948 0.000 205.716 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00103 -1.16057 -0.41412 -0.38712 2 C(13) 0.00064 0.72500 0.25870 0.24183 3 C(13) -0.00023 -0.25967 -0.09266 -0.08662 4 C(13) 0.00065 0.72789 0.25973 0.24280 5 C(13) -0.00103 -1.16140 -0.41442 -0.38740 6 N(14) 0.04074 13.16273 4.69679 4.39061 7 H(1) 0.00004 0.17141 0.06116 0.05718 8 H(1) 0.00010 0.44213 0.15776 0.14748 9 H(1) 0.00011 0.48738 0.17391 0.16257 10 H(1) 0.00011 0.48261 0.17221 0.16098 11 H(1) 0.00010 0.45361 0.16186 0.15131 12 Ag(107 0.00006 -0.01051 -0.00375 -0.00350 13 Ag(107 0.00015 -0.02664 -0.00951 -0.00889 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002119 -0.005113 0.002994 2 Atom -0.001737 -0.000401 0.002138 3 Atom 0.000402 -0.002520 0.002118 4 Atom -0.001657 -0.000401 0.002057 5 Atom 0.002410 -0.005098 0.002688 6 Atom -0.035027 -0.025271 0.060299 7 Atom -0.000220 -0.000353 0.000572 8 Atom -0.000155 -0.001815 0.001970 9 Atom -0.000207 -0.000558 0.000765 10 Atom -0.000147 -0.000558 0.000705 11 Atom 0.000051 -0.001813 0.001762 12 Atom -0.008930 -0.012366 0.021296 13 Atom -0.039820 -0.040049 0.079870 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.003162 0.000000 2 Atom 0.000000 -0.000685 0.000000 3 Atom 0.000000 0.000045 0.000000 4 Atom 0.000000 0.000882 0.000000 5 Atom 0.000000 0.003179 0.000000 6 Atom 0.000000 0.002457 0.000000 7 Atom 0.000000 0.000021 0.000000 8 Atom 0.000000 -0.001850 0.000000 9 Atom 0.000000 -0.000547 0.000000 10 Atom 0.000000 0.000595 0.000000 11 Atom 0.000000 0.001953 0.000000 12 Atom 0.000000 0.000121 0.000000 13 Atom 0.000000 0.002279 -0.000001 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -0.686 -0.245 -0.229 0.0000 1.0000 0.0000 1 C(13) Bbb -0.0006 -0.085 -0.030 -0.028 0.7540 0.0000 0.6568 Bcc 0.0057 0.771 0.275 0.257 -0.6568 0.0000 0.7540 Baa -0.0019 -0.249 -0.089 -0.083 0.9856 0.0000 0.1691 2 C(13) Bbb -0.0004 -0.054 -0.019 -0.018 0.0000 1.0000 0.0000 Bcc 0.0023 0.303 0.108 0.101 -0.1691 0.0000 0.9856 Baa -0.0025 -0.338 -0.121 -0.113 0.0000 1.0000 0.0000 3 C(13) Bbb 0.0004 0.054 0.019 0.018 0.9997 0.0000 -0.0262 Bcc 0.0021 0.284 0.101 0.095 0.0262 0.0000 0.9997 Baa -0.0019 -0.249 -0.089 -0.083 0.9755 0.0000 -0.2200 4 C(13) Bbb -0.0004 -0.054 -0.019 -0.018 0.0000 1.0000 0.0000 Bcc 0.0023 0.303 0.108 0.101 0.2200 0.0000 0.9755 Baa -0.0051 -0.684 -0.244 -0.228 0.0000 1.0000 0.0000 5 C(13) Bbb -0.0006 -0.085 -0.030 -0.028 0.7224 0.0000 -0.6915 Bcc 0.0057 0.769 0.274 0.257 0.6915 0.0000 0.7224 Baa -0.0351 -1.353 -0.483 -0.451 0.9997 0.0000 -0.0257 6 N(14) Bbb -0.0253 -0.975 -0.348 -0.325 0.0000 1.0000 0.0000 Bcc 0.0604 2.328 0.831 0.777 0.0257 0.0000 0.9997 Baa -0.0004 -0.188 -0.067 -0.063 0.0000 1.0000 0.0000 7 H(1) Bbb -0.0002 -0.117 -0.042 -0.039 0.9997 0.0000 -0.0263 Bcc 0.0006 0.306 0.109 0.102 0.0263 0.0000 0.9997 Baa -0.0018 -0.969 -0.346 -0.323 0.0000 1.0000 0.0000 8 H(1) Bbb -0.0012 -0.654 -0.233 -0.218 0.8654 0.0000 0.5010 Bcc 0.0030 1.622 0.579 0.541 -0.5010 0.0000 0.8654 Baa -0.0006 -0.298 -0.106 -0.099 0.0000 1.0000 0.0000 9 H(1) Bbb -0.0005 -0.242 -0.086 -0.081 0.9122 0.0000 0.4097 Bcc 0.0010 0.540 0.193 0.180 -0.4097 0.0000 0.9122 Baa -0.0006 -0.298 -0.106 -0.099 0.0000 1.0000 0.0000 10 H(1) Bbb -0.0005 -0.241 -0.086 -0.081 0.8894 0.0000 -0.4571 Bcc 0.0010 0.539 0.192 0.180 0.4571 0.0000 0.8894 Baa -0.0018 -0.967 -0.345 -0.323 0.0000 1.0000 0.0000 11 H(1) Bbb -0.0012 -0.654 -0.233 -0.218 0.8370 0.0000 -0.5472 Bcc 0.0030 1.622 0.579 0.541 0.5472 0.0000 0.8370 Baa -0.0124 0.268 0.096 0.089 0.0000 1.0000 0.0000 12 Ag(107 Bbb -0.0089 0.194 0.069 0.065 1.0000 0.0000 -0.0040 Bcc 0.0213 -0.462 -0.165 -0.154 0.0040 0.0000 1.0000 Baa -0.0400 0.869 0.310 0.290 0.0000 1.0000 0.0000 13 Ag(107 Bbb -0.0399 0.865 0.309 0.289 0.9998 0.0000 -0.0190 Bcc 0.0799 -1.734 -0.619 -0.578 0.0190 0.0000 0.9998 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 08:59:10 2008, MaxMem= 6291456 cpu: 2.0 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 2.10425902D+00 2.77761904D-05-4.85756549D+00 Polarizability= 1.01846336D+02-3.29216642D-07 6.36862948D+01 1.61720022D+00-3.77174768D-04 1.71054520D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000594503 -0.000000001 -0.000331298 2 6 0.000178945 -0.000000002 0.000442505 3 6 0.000002285 -0.000000003 -0.000545245 4 6 -0.000144224 -0.000000003 0.000469761 5 6 -0.000599540 0.000000000 -0.000335852 6 7 0.000022468 -0.000000006 0.001402726 7 1 0.000020516 -0.000000004 0.000047920 8 1 0.000070360 0.000000003 -0.000141874 9 1 -0.000073513 -0.000000002 -0.000092092 10 1 0.000084444 -0.000000002 -0.000119840 11 1 -0.000081163 0.000000002 -0.000150035 12 47 -0.000053050 0.000000019 -0.002069175 13 47 -0.000022032 -0.000000001 -0.000467226 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069175 RMS 0.000460366 Leave Link 716 at Tue Jun 3 08:59:10 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 Tue Jun 3 08:59:10 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. 108 basis functions, 270 primitive gaussians, 112 cartesian basis functions 40 alpha electrons 39 beta electrons nuclear repulsion energy 460.3505964303 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= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 13 NActive= 13 NUniq= 13 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 08:59:12 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= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7830. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. NRdTot= 839 NPtTot= 127964 NUsed= 131767 NTot= 131783 NSgBfM= 112 112 112 112. Leave Link 302 at Tue Jun 3 08:59:15 2008, MaxMem= 6291456 cpu: 3.3 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 460.8329706618 hartrees. Leave Link 303 at Tue Jun 3 08:59:17 2008, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7514 Leave Link 401 at Tue Jun 3 08:59:18 2008, MaxMem= 6291456 cpu: 1.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 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. 131766 words used for storage of precomputed grid. IEnd= 988269 IEndB= 988269 NGot= 6291456 MDV= 6127644 LenX= 6127644 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= -539.590042021789 DIIS: error= 1.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -539.590042021789 IErMin= 1 ErrMin= 1.25D-03 ErrMax= 1.25D-03 EMaxC= 1.00D-01 BMatC= 2.42D-04 BMatP= 2.42D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.084 Goal= None Shift= 0.000 GapD= 0.084 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.59D-04 MaxDP=1.25D-02 OVMax= 2.74D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.30D-04 CP: 1.00D+00 E= -539.590192147268 Delta-E= -0.000150125479 Rises=F Damp=T DIIS: error= 5.36D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -539.590192147268 IErMin= 2 ErrMin= 5.36D-04 ErrMax= 5.36D-04 EMaxC= 1.00D-01 BMatC= 6.76D-05 BMatP= 2.42D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.36D-03 Coeff-Com: 0.164D-01 0.984D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.163D-01 0.984D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=1.99D-04 MaxDP=6.10D-03 DE=-1.50D-04 OVMax= 5.85D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.15D-04 CP: 1.00D+00 1.71D+00 E= -539.590335629663 Delta-E= -0.000143482395 Rises=F Damp=F DIIS: error= 6.65D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -539.590335629663 IErMin= 2 ErrMin= 5.36D-04 ErrMax= 6.65D-04 EMaxC= 1.00D-01 BMatC= 7.40D-05 BMatP= 6.76D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.65D-03 Coeff-Com: -0.212D+00 0.656D+00 0.556D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.210D+00 0.651D+00 0.559D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.86D-05 MaxDP=1.59D-03 DE=-1.43D-04 OVMax= 1.99D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.14D-05 CP: 1.00D+00 1.72D+00 7.79D-01 E= -539.590354066393 Delta-E= -0.000018436730 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -539.590354066393 IErMin= 4 ErrMin= 1.67D-04 ErrMax= 1.67D-04 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 6.76D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: -0.115D+00 0.318D+00 0.320D+00 0.477D+00 Coeff-En: 0.000D+00 0.000D+00 0.225D-01 0.977D+00 Coeff: -0.115D+00 0.317D+00 0.320D+00 0.478D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=6.10D-04 DE=-1.84D-05 OVMax= 8.59D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.49D-05 CP: 1.00D+00 1.74D+00 8.22D-01 8.28D-01 E= -539.590356433123 Delta-E= -0.000002366729 Rises=F Damp=F DIIS: error= 6.47D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -539.590356433123 IErMin= 5 ErrMin= 6.47D-05 ErrMax= 6.47D-05 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 1.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.227D-01 0.208D-01 0.234D+00 0.734D+00 Coeff: -0.117D-01 0.227D-01 0.208D-01 0.234D+00 0.734D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.74D-06 MaxDP=2.16D-04 DE=-2.37D-06 OVMax= 3.21D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.18D-06 CP: 1.00D+00 1.74D+00 8.30D-01 9.19D-01 9.66D-01 E= -539.590356719563 Delta-E= -0.000000286440 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -539.590356719563 IErMin= 6 ErrMin= 1.59D-05 ErrMax= 1.59D-05 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.522D-02-0.191D-01-0.230D-01 0.692D-01 0.357D+00 0.611D+00 Coeff: 0.522D-02-0.191D-01-0.230D-01 0.692D-01 0.357D+00 0.611D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=5.42D-05 DE=-2.86D-07 OVMax= 1.56D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.06D-06 CP: 1.00D+00 1.75D+00 8.30D-01 9.47D-01 1.02D+00 CP: 1.01D+00 E= -539.590356759945 Delta-E= -0.000000040382 Rises=F Damp=F DIIS: error= 6.12D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -539.590356759945 IErMin= 7 ErrMin= 6.12D-06 ErrMax= 6.12D-06 EMaxC= 1.00D-01 BMatC= 8.63D-09 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-02-0.838D-02-0.925D-02-0.181D-01-0.118D-01 0.193D+00 Coeff-Com: 0.851D+00 Coeff: 0.369D-02-0.838D-02-0.925D-02-0.181D-01-0.118D-01 0.193D+00 Coeff: 0.851D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=4.63D-05 DE=-4.04D-08 OVMax= 1.07D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 8.78D-07 CP: 1.00D+00 1.75D+00 8.34D-01 9.53D-01 1.06D+00 CP: 1.15D+00 1.12D+00 E= -539.590356766191 Delta-E= -0.000000006247 Rises=F Damp=F DIIS: error= 2.47D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -539.590356766191 IErMin= 8 ErrMin= 2.47D-06 ErrMax= 2.47D-06 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 8.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.856D-03-0.129D-02-0.142D-02-0.140D-01-0.453D-01 0.122D-01 Coeff-Com: 0.360D+00 0.688D+00 Coeff: 0.856D-03-0.129D-02-0.142D-02-0.140D-01-0.453D-01 0.122D-01 Coeff: 0.360D+00 0.688D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.19D-07 MaxDP=1.49D-05 DE=-6.25D-09 OVMax= 4.96D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.67D-07 CP: 1.00D+00 1.75D+00 8.35D-01 9.55D-01 1.07D+00 CP: 1.19D+00 1.22D+00 1.07D+00 E= -539.590356767177 Delta-E= -0.000000000986 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -539.590356767177 IErMin= 9 ErrMin= 1.00D-06 ErrMax= 1.00D-06 EMaxC= 1.00D-01 BMatC= 3.46D-10 BMatP= 1.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D-03 0.159D-02 0.139D-02 0.383D-03-0.132D-01-0.418D-01 Coeff-Com: -0.804D-01 0.277D+00 0.856D+00 Coeff: -0.624D-03 0.159D-02 0.139D-02 0.383D-03-0.132D-01-0.418D-01 Coeff: -0.804D-01 0.277D+00 0.856D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=9.78D-06 DE=-9.86D-10 OVMax= 2.53D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.00D+00 1.75D+00 8.35D-01 9.57D-01 1.08D+00 CP: 1.22D+00 1.29D+00 1.23D+00 1.06D+00 E= -539.590356767255 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 6.92D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -539.590356767255 IErMin=10 ErrMin= 6.92D-07 ErrMax= 6.92D-07 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 3.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-03 0.119D-02 0.103D-02 0.203D-02-0.236D-02-0.267D-01 Coeff-Com: -0.982D-01 0.850D-01 0.507D+00 0.531D+00 Coeff: -0.508D-03 0.119D-02 0.103D-02 0.203D-02-0.236D-02-0.267D-01 Coeff: -0.982D-01 0.850D-01 0.507D+00 0.531D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=9.45D-08 MaxDP=2.24D-06 DE=-7.78D-11 OVMax= 5.55D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.64D-08 CP: 1.00D+00 1.75D+00 8.35D-01 9.57D-01 1.08D+00 CP: 1.22D+00 1.31D+00 1.27D+00 1.15D+00 8.78D-01 E= -539.590356767884 Delta-E= -0.000000000629 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -539.590356767884 IErMin=11 ErrMin= 2.17D-07 ErrMax= 2.17D-07 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-04 0.579D-04 0.173D-04 0.705D-03 0.315D-02 0.291D-02 Coeff-Com: -0.159D-01-0.446D-01-0.552D-01 0.212D+00 0.896D+00 Coeff: -0.357D-04 0.579D-04 0.173D-04 0.705D-03 0.315D-02 0.291D-02 Coeff: -0.159D-01-0.446D-01-0.552D-01 0.212D+00 0.896D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=5.00D-08 MaxDP=1.48D-06 DE=-6.29D-10 OVMax= 3.17D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.58D-08 CP: 1.00D+00 1.75D+00 8.35D-01 9.57D-01 1.08D+00 CP: 1.22D+00 1.31D+00 1.29D+00 1.19D+00 1.09D+00 CP: 1.08D+00 E= -539.590356768124 Delta-E= -0.000000000240 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -539.590356768124 IErMin=12 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 3.52D-12 BMatP= 1.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.714D-04-0.182D-03-0.179D-03 0.454D-04 0.212D-02 0.627D-02 Coeff-Com: 0.947D-02-0.395D-01-0.116D+00 0.187D-01 0.458D+00 0.661D+00 Coeff: 0.714D-04-0.182D-03-0.179D-03 0.454D-04 0.212D-02 0.627D-02 Coeff: 0.947D-02-0.395D-01-0.116D+00 0.187D-01 0.458D+00 0.661D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=6.85D-07 DE=-2.40D-10 OVMax= 9.66D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 1.75D+00 8.35D-01 9.57D-01 1.08D+00 CP: 1.22D+00 1.31D+00 1.30D+00 1.21D+00 1.13D+00 CP: 1.22D+00 1.21D+00 E= -539.590356767964 Delta-E= 0.000000000160 Rises=F Damp=F DIIS: error= 8.94D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -539.590356768124 IErMin=13 ErrMin= 8.94D-08 ErrMax= 8.94D-08 EMaxC= 1.00D-01 BMatC= 5.75D-13 BMatP= 3.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-04-0.182D-04 0.390D-05-0.253D-03-0.147D-02-0.210D-02 Coeff-Com: 0.519D-02 0.178D-01 0.317D-01-0.710D-01-0.348D+00-0.612D-01 Coeff-Com: 0.143D+01 Coeff: 0.107D-04-0.182D-04 0.390D-05-0.253D-03-0.147D-02-0.210D-02 Coeff: 0.519D-02 0.178D-01 0.317D-01-0.710D-01-0.348D+00-0.612D-01 Coeff: 0.143D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=8.25D-07 DE= 1.60D-10 OVMax= 1.17D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.48D-09 CP: 1.00D+00 1.75D+00 8.35D-01 9.57D-01 1.08D+00 CP: 1.22D+00 1.31D+00 1.30D+00 1.21D+00 1.17D+00 CP: 1.32D+00 1.75D+00 1.67D+00 E= -539.590356767577 Delta-E= 0.000000000387 Rises=F Damp=F DIIS: error= 5.13D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -539.590356768124 IErMin=14 ErrMin= 5.13D-08 ErrMax= 5.13D-08 EMaxC= 1.00D-01 BMatC= 1.24D-13 BMatP= 5.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-04 0.298D-04 0.403D-04-0.458D-04-0.475D-03-0.124D-02 Coeff-Com: -0.962D-03 0.101D-01 0.232D-01-0.156D-01-0.138D+00-0.141D+00 Coeff-Com: 0.249D+00 0.102D+01 Coeff: -0.103D-04 0.298D-04 0.403D-04-0.458D-04-0.475D-03-0.124D-02 Coeff: -0.962D-03 0.101D-01 0.232D-01-0.156D-01-0.138D+00-0.141D+00 Coeff: 0.249D+00 0.102D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=8.29D-09 MaxDP=3.09D-07 DE= 3.87D-10 OVMax= 5.39D-07 SCF Done: E(UB+HF-LYP) = -539.590356768 A.U. after 14 cycles Convg = 0.8288D-08 -V/T = 2.5208 S**2 = 0.7514 KE= 3.548034276815D+02 PE=-2.110970718270D+03 EE= 7.557439631587D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7514, after 0.7500 Leave Link 502 at Tue Jun 3 09:04:33 2008, MaxMem= 6291456 cpu: 313.3 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 40 NBE= 39 NFC= 0 NFV= 0 NROrb= 108 NOA= 40 NOB= 39 NVA= 68 NVB= 69 **** Warning!!: The smallest beta delta epsilon is 0.88116994D-01 Leave Link 801 at Tue Jun 3 09:04:33 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 13. Will process 14 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7830. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Tue Jun 3 09:04:37 2008, MaxMem= 6291456 cpu: 3.9 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 13. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jun 3 09:04:37 2008, MaxMem= 6291456 cpu: 0.2 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 13. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291376. G2DrvN: will do 14 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 Tue Jun 3 09:10:53 2008, MaxMem= 6291456 cpu: 374.1 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 6291376 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. 2 vectors were produced by pass 11. 2 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= 6.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.102604D+03 2 -0.101130D-05 0.646237D+02 3 0.180168D+01 -0.405269D-03 0.179595D+03 Isotropic polarizability for W= 0.000000 115.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jun 3 09:14:56 2008, MaxMem= 6291456 cpu: 242.7 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.52783 -10.38986 -10.38979 -10.35840 -10.35139 Alpha occ. eigenvalues -- -10.35132 -3.80128 -3.78218 -2.44357 -2.43931 Alpha occ. eigenvalues -- -2.43926 -2.42263 -2.42098 -2.41998 -1.11414 Alpha occ. eigenvalues -- -0.95429 -0.92111 -0.78796 -0.78009 -0.68474 Alpha occ. eigenvalues -- -0.63735 -0.61670 -0.58665 -0.57958 -0.56217 Alpha occ. eigenvalues -- -0.54329 -0.53797 -0.53681 -0.52884 -0.52884 Alpha occ. eigenvalues -- -0.51591 -0.51070 -0.50785 -0.50693 -0.50434 Alpha occ. eigenvalues -- -0.50337 -0.43806 -0.43770 -0.41573 -0.39318 Alpha virt. eigenvalues -- -0.23809 -0.19298 -0.18437 -0.17816 -0.16419 Alpha virt. eigenvalues -- -0.11620 -0.11545 -0.10942 -0.08402 -0.04795 Alpha virt. eigenvalues -- -0.04273 -0.04266 -0.02362 -0.02329 -0.00445 Alpha virt. eigenvalues -- 0.00503 0.02696 0.04283 0.05822 0.06994 Alpha virt. eigenvalues -- 0.07991 0.10813 0.11645 0.15016 0.16617 Alpha virt. eigenvalues -- 0.18054 0.18462 0.21213 0.22352 0.23160 Alpha virt. eigenvalues -- 0.23518 0.26601 0.27525 0.27702 0.28804 Alpha virt. eigenvalues -- 0.31190 0.32006 0.36400 0.36681 0.36821 Alpha virt. eigenvalues -- 0.36846 0.40402 0.43881 0.44486 0.44986 Alpha virt. eigenvalues -- 0.47333 0.50237 0.51145 0.51305 0.53011 Alpha virt. eigenvalues -- 0.55844 0.63509 0.65966 0.66113 0.73190 Alpha virt. eigenvalues -- 0.81993 0.92595 0.93410 0.96432 0.97897 Alpha virt. eigenvalues -- 1.01548 1.06193 1.06583 1.12465 1.26385 Alpha virt. eigenvalues -- 1.37924 1.53650 1.96185 Beta occ. eigenvalues -- -14.52699 -10.38989 -10.38982 -10.35843 -10.35136 Beta occ. eigenvalues -- -10.35128 -3.79976 -3.78201 -2.44147 -2.43881 Beta occ. eigenvalues -- -2.43876 -2.42246 -2.42108 -2.42011 -1.11324 Beta occ. eigenvalues -- -0.95400 -0.92099 -0.78773 -0.77979 -0.68413 Beta occ. eigenvalues -- -0.63704 -0.61648 -0.58656 -0.57702 -0.56155 Beta occ. eigenvalues -- -0.53930 -0.53363 -0.53260 -0.52455 -0.52455 Beta occ. eigenvalues -- -0.51575 -0.50883 -0.50673 -0.50552 -0.50317 Beta occ. eigenvalues -- -0.50228 -0.43764 -0.43464 -0.41578 Beta virt. eigenvalues -- -0.32767 -0.22562 -0.19097 -0.17211 -0.16719 Beta virt. eigenvalues -- -0.16424 -0.11299 -0.11001 -0.10670 -0.08272 Beta virt. eigenvalues -- -0.04362 -0.03768 -0.03709 -0.02187 -0.01801 Beta virt. eigenvalues -- -0.00138 0.00569 0.02777 0.04326 0.05885 Beta virt. eigenvalues -- 0.07401 0.07984 0.10854 0.11707 0.15034 Beta virt. eigenvalues -- 0.16719 0.18055 0.18576 0.21211 0.22466 Beta virt. eigenvalues -- 0.23252 0.23553 0.26651 0.27558 0.27725 Beta virt. eigenvalues -- 0.28872 0.31423 0.32075 0.36434 0.37716 Beta virt. eigenvalues -- 0.37723 0.37951 0.41446 0.44423 0.44519 Beta virt. eigenvalues -- 0.45521 0.47592 0.50423 0.51475 0.51616 Beta virt. eigenvalues -- 0.53679 0.55885 0.63654 0.66159 0.66616 Beta virt. eigenvalues -- 0.73520 0.82377 0.92739 0.93410 0.96433 Beta virt. eigenvalues -- 0.97894 1.01593 1.06320 1.06586 1.12610 Beta virt. eigenvalues -- 1.26392 1.37985 1.53792 1.96609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206780 0.480166 -0.071100 -0.024310 -0.161108 0.403256 2 C 0.480166 5.006043 0.516060 -0.048113 -0.024162 -0.045198 3 C -0.071100 0.516060 4.971240 0.516107 -0.071269 -0.031234 4 C -0.024310 -0.048113 0.516107 5.005290 0.480556 -0.045148 5 C -0.161108 -0.024162 -0.071269 0.480556 5.206956 0.405172 6 N 0.403256 -0.045198 -0.031234 -0.045148 0.405172 6.482882 7 H 0.004327 -0.025311 0.333812 -0.025329 0.004336 -0.000181 8 H 0.332476 -0.028026 0.005546 -0.000572 0.003203 -0.028281 9 H -0.022644 0.325329 -0.015367 0.003988 0.000669 0.003209 10 H 0.000672 0.003994 -0.015297 0.325283 -0.022786 0.003225 11 H 0.003240 -0.000576 0.005538 -0.027912 0.332284 -0.028095 12 Ag -0.009705 0.001125 -0.003144 0.001101 -0.009555 0.152351 13 Ag 0.000895 -0.000053 -0.000046 -0.000054 0.000905 -0.004457 7 8 9 10 11 12 1 C 0.004327 0.332476 -0.022644 0.000672 0.003240 -0.009705 2 C -0.025311 -0.028026 0.325329 0.003994 -0.000576 0.001125 3 C 0.333812 0.005546 -0.015367 -0.015297 0.005538 -0.003144 4 C -0.025329 -0.000572 0.003988 0.325283 -0.027912 0.001101 5 C 0.004336 0.003203 0.000669 -0.022786 0.332284 -0.009555 6 N -0.000181 -0.028281 0.003209 0.003225 -0.028095 0.152351 7 H 0.432232 -0.000057 -0.002005 -0.002002 -0.000056 0.000198 8 H -0.000057 0.465805 0.000263 0.000002 -0.000123 0.000716 9 H -0.002005 0.000263 0.438921 -0.000079 0.000002 0.000703 10 H -0.002002 0.000002 -0.000079 0.439413 0.000271 0.000698 11 H -0.000056 -0.000123 0.000002 0.000271 0.465609 0.000680 12 Ag 0.000198 0.000716 0.000703 0.000698 0.000680 18.325062 13 Ag -0.000007 0.000237 0.000038 0.000037 0.000219 0.128589 13 1 C 0.000895 2 C -0.000053 3 C -0.000046 4 C -0.000054 5 C 0.000905 6 N -0.004457 7 H -0.000007 8 H 0.000237 9 H 0.000038 10 H 0.000037 11 H 0.000219 12 Ag 0.128589 13 Ag 18.577535 Mulliken atomic charges: 1 1 C -0.142944 2 C -0.161278 3 C -0.140845 4 C -0.160887 5 C -0.145203 6 N -0.267499 7 H 0.280042 8 H 0.248810 9 H 0.266973 10 H 0.266568 11 H 0.248922 12 Ag 0.411179 13 Ag 0.296162 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.105865 2 C 0.105695 3 C 0.139198 4 C 0.105681 5 C 0.103720 6 N -0.267499 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.411179 13 Ag 0.296162 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000326 0.000120 0.000157 -0.000109 0.001514 -0.005438 2 C 0.000120 0.002145 -0.000187 0.000029 -0.000102 -0.000090 3 C 0.000157 -0.000187 -0.001940 -0.000191 0.000167 -0.000076 4 C -0.000109 0.000029 -0.000191 0.002114 0.000161 -0.000077 5 C 0.001514 -0.000102 0.000167 0.000161 0.000141 -0.005271 6 N -0.005438 -0.000090 -0.000076 -0.000077 -0.005271 0.053090 7 H 0.000018 -0.000019 0.000083 -0.000021 0.000018 -0.000009 8 H -0.000193 0.000061 -0.000009 -0.000001 0.000072 -0.000400 9 H -0.000276 0.000175 -0.000028 -0.000007 0.000000 0.000016 10 H 0.000001 -0.000007 -0.000030 0.000173 -0.000274 0.000017 11 H 0.000076 -0.000001 -0.000010 0.000054 -0.000202 -0.000392 12 Ag 0.001426 -0.000003 0.000002 -0.000005 0.001365 -0.009044 13 Ag 0.001083 0.000029 -0.000011 0.000027 0.001043 -0.004556 7 8 9 10 11 12 1 C 0.000018 -0.000193 -0.000276 0.000001 0.000076 0.001426 2 C -0.000019 0.000061 0.000175 -0.000007 -0.000001 -0.000003 3 C 0.000083 -0.000009 -0.000028 -0.000030 -0.000010 0.000002 4 C -0.000021 -0.000001 -0.000007 0.000173 0.000054 -0.000005 5 C 0.000018 0.000072 0.000000 -0.000274 -0.000202 0.001365 6 N -0.000009 -0.000400 0.000016 0.000017 -0.000392 -0.009044 7 H 0.000137 0.000000 -0.000010 -0.000010 0.000000 -0.000032 8 H 0.000000 0.000695 0.000021 0.000000 0.000001 0.000362 9 H -0.000010 0.000021 0.000273 0.000000 0.000000 0.000084 10 H -0.000010 0.000000 0.000000 0.000273 0.000021 0.000084 11 H 0.000000 0.000001 0.000000 0.000021 0.000704 0.000362 12 Ag -0.000032 0.000362 0.000084 0.000084 0.000362 0.126496 13 Ag -0.000001 0.000202 0.000008 0.000008 0.000204 0.123815 13 1 C 0.001083 2 C 0.000029 3 C -0.000011 4 C 0.000027 5 C 0.001043 6 N -0.004556 7 H -0.000001 8 H 0.000202 9 H 0.000008 10 H 0.000008 11 H 0.000204 12 Ag 0.123815 13 Ag 0.603607 Mulliken atomic spin densities: 1 1 C -0.001294 2 C 0.002151 3 C -0.002070 4 C 0.002147 5 C -0.001368 6 N 0.027770 7 H 0.000152 8 H 0.000811 9 H 0.000257 10 H 0.000255 11 H 0.000818 12 Ag 0.244912 13 Ag 0.725459 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.079127 2 C -0.106146 3 C 0.133263 4 C -0.106577 5 C 0.079450 6 N -0.368130 7 H 0.094872 8 H 0.078511 9 H 0.084379 10 H 0.083961 11 H 0.078488 12 Ag 0.562546 13 Ag 0.306257 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.157638 2 C -0.021767 3 C 0.228135 4 C -0.022616 5 C 0.157938 6 N -0.368130 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.562546 13 Ag 0.306257 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 3690.6975 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3649 Y= 0.0001 Z= -10.6659 Tot= 11.9392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5298 YY= -73.3425 ZZ= 15.3321 XY= 0.0001 XZ= -10.6252 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0164 YY= -35.8291 ZZ= 52.8455 XY= 0.0001 XZ= -10.6252 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -196.1675 YYY= -0.0024 ZZZ= -22.1870 XYY= -82.9320 XXY= -0.0007 XXZ= 128.2225 XZZ= 10.6957 YZZ= 0.0013 YYZ= 129.9322 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -709.4098 YYYY= -78.5516 ZZZZ= -2064.9064 XXXY= -0.0024 XXXZ= 421.7935 YYYX= -0.0026 YYYZ= 0.0109 ZZZX= -17.1555 ZZZY= -0.0022 XXYY= -164.6527 XXZZ= -831.1133 YYZZ= -826.3430 XXYZ= 0.0032 YYXZ= 133.5065 ZZXY= 0.0013 N-N= 4.608329706618D+02 E-N=-2.110970717178D+03 KE= 3.548034276815D+02 Exact polarizability: 102.604 0.000 64.624 1.802 0.000 179.595 Approx polarizability: 160.319 0.000 82.340 1.134 0.000 214.210 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00103 -1.15523 -0.41221 -0.38534 2 C(13) 0.00067 0.75032 0.26773 0.25028 3 C(13) -0.00031 -0.35090 -0.12521 -0.11705 4 C(13) 0.00067 0.75024 0.26770 0.25025 5 C(13) -0.00103 -1.16079 -0.41420 -0.38720 6 N(14) 0.03797 12.26908 4.37791 4.09253 7 H(1) 0.00006 0.27233 0.09717 0.09084 8 H(1) 0.00013 0.59367 0.21184 0.19803 9 H(1) 0.00014 0.61031 0.21777 0.20358 10 H(1) 0.00014 0.60416 0.21558 0.20153 11 H(1) 0.00013 0.60315 0.21522 0.20119 12 Ag(107 0.00005 -0.00893 -0.00319 -0.00298 13 Ag(107 0.00016 -0.02891 -0.01032 -0.00964 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001838 -0.005147 0.003309 2 Atom -0.001935 -0.000623 0.002559 3 Atom 0.000456 -0.002548 0.002092 4 Atom -0.001842 -0.000621 0.002463 5 Atom 0.002177 -0.005131 0.002954 6 Atom -0.037031 -0.027237 0.064268 7 Atom -0.000207 -0.000347 0.000554 8 Atom -0.000063 -0.001740 0.001802 9 Atom -0.000152 -0.000567 0.000719 10 Atom -0.000094 -0.000566 0.000660 11 Atom 0.000125 -0.001740 0.001614 12 Atom -0.010693 -0.013763 0.024456 13 Atom -0.037023 -0.037266 0.074289 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.003544 0.000000 2 Atom 0.000000 -0.000766 0.000000 3 Atom 0.000000 0.000042 0.000000 4 Atom 0.000000 0.000990 0.000000 5 Atom 0.000000 0.003577 0.000000 6 Atom 0.000000 0.002588 0.000000 7 Atom 0.000000 0.000020 0.000000 8 Atom 0.000000 -0.001734 0.000000 9 Atom 0.000000 -0.000546 0.000000 10 Atom 0.000000 0.000588 0.000000 11 Atom 0.000000 0.001825 0.000000 12 Atom 0.000000 0.000206 0.000000 13 Atom 0.000000 0.002120 -0.000001 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -0.691 -0.246 -0.230 0.0000 1.0000 0.0000 1 C(13) Bbb -0.0010 -0.140 -0.050 -0.047 0.7757 0.0000 0.6311 Bcc 0.0062 0.831 0.297 0.277 -0.6311 0.0000 0.7757 Baa -0.0021 -0.277 -0.099 -0.092 0.9866 0.0000 0.1634 2 C(13) Bbb -0.0006 -0.084 -0.030 -0.028 0.0000 1.0000 0.0000 Bcc 0.0027 0.360 0.129 0.120 -0.1634 0.0000 0.9866 Baa -0.0025 -0.342 -0.122 -0.114 0.0000 1.0000 0.0000 3 C(13) Bbb 0.0005 0.061 0.022 0.020 0.9997 0.0000 -0.0259 Bcc 0.0021 0.281 0.100 0.094 0.0259 0.0000 0.9997 Baa -0.0021 -0.276 -0.099 -0.092 0.9769 0.0000 -0.2138 4 C(13) Bbb -0.0006 -0.083 -0.030 -0.028 0.0000 1.0000 0.0000 Bcc 0.0027 0.360 0.128 0.120 0.2138 0.0000 0.9769 Baa -0.0051 -0.689 -0.246 -0.230 0.0000 1.0000 0.0000 5 C(13) Bbb -0.0010 -0.138 -0.049 -0.046 0.7443 0.0000 -0.6678 Bcc 0.0062 0.827 0.295 0.276 0.6678 0.0000 0.7443 Baa -0.0371 -1.431 -0.511 -0.477 0.9997 0.0000 -0.0255 6 N(14) Bbb -0.0272 -1.050 -0.375 -0.350 0.0000 1.0000 0.0000 Bcc 0.0643 2.481 0.885 0.828 0.0255 0.0000 0.9997 Baa -0.0003 -0.185 -0.066 -0.062 0.0000 1.0000 0.0000 7 H(1) Bbb -0.0002 -0.111 -0.040 -0.037 0.9997 0.0000 -0.0262 Bcc 0.0006 0.296 0.106 0.099 0.0262 0.0000 0.9997 Baa -0.0017 -0.928 -0.331 -0.310 0.0000 1.0000 0.0000 8 H(1) Bbb -0.0011 -0.586 -0.209 -0.196 0.8584 0.0000 0.5130 Bcc 0.0028 1.515 0.540 0.505 -0.5130 0.0000 0.8584 Baa -0.0006 -0.302 -0.108 -0.101 0.0000 1.0000 0.0000 9 H(1) Bbb -0.0004 -0.221 -0.079 -0.074 0.9010 0.0000 0.4338 Bcc 0.0010 0.524 0.187 0.175 -0.4338 0.0000 0.9010 Baa -0.0006 -0.302 -0.108 -0.101 0.0000 1.0000 0.0000 10 H(1) Bbb -0.0004 -0.221 -0.079 -0.074 0.8774 0.0000 -0.4798 Bcc 0.0010 0.524 0.187 0.175 0.4798 0.0000 0.8774 Baa -0.0017 -0.928 -0.331 -0.310 0.0000 1.0000 0.0000 11 H(1) Bbb -0.0011 -0.588 -0.210 -0.196 0.8300 0.0000 -0.5578 Bcc 0.0028 1.516 0.541 0.506 0.5578 0.0000 0.8300 Baa -0.0138 0.299 0.107 0.100 0.0000 1.0000 0.0000 12 Ag(107 Bbb -0.0107 0.232 0.083 0.077 1.0000 0.0000 -0.0059 Bcc 0.0245 -0.531 -0.189 -0.177 0.0059 0.0000 1.0000 Baa -0.0373 0.809 0.289 0.270 0.0000 1.0000 0.0000 13 Ag(107 Bbb -0.0371 0.804 0.287 0.268 0.9998 0.0000 -0.0190 Bcc 0.0743 -1.613 -0.575 -0.538 0.0190 0.0000 0.9998 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 09:14:59 2008, MaxMem= 6291456 cpu: 2.0 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 2.11069574D+00 2.63036199D-05-4.19629940D+00 Polarizability= 1.02604309D+02-1.01130141D-06 6.46237405D+01 1.80168328D+00-4.05268638D-04 1.79594839D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000647309 -0.000000002 0.000310852 2 6 -0.000160728 -0.000000001 -0.000430072 3 6 0.000016249 -0.000000006 0.000561253 4 6 0.000148615 -0.000000002 -0.000478266 5 6 0.000649230 0.000000000 0.000292051 6 7 -0.000026812 0.000000002 -0.001327700 7 1 0.000007947 -0.000000003 -0.000002647 8 1 -0.000079636 0.000000004 0.000154179 9 1 0.000073137 -0.000000002 0.000118691 10 1 -0.000053105 -0.000000002 0.000105842 11 1 0.000078207 0.000000003 0.000124230 12 47 0.000024712 0.000000006 0.002099652 13 47 -0.000030507 0.000000002 0.000361660 ------------------------------------------------------------------- Cartesian Forces: Max 0.002099652 RMS 0.000458227 Leave Link 716 at Tue Jun 3 09:14:59 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=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 3 EMax= 1.33D-03 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 2.99D-03 Max difference between analytic and numerical Polarizability IMax= 6 EMax= 2.08D-01 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 3 KMax= 3 EMax= 8.36D-01 Final packed hyperpolarizability: K= 1 block: 1 1 -0.135811D+02 K= 2 block: 1 2 1 0.836902D-03 2 -0.593694D+01 0.303149D-02 K= 3 block: 1 2 3 1 -0.200313D+03 2 -0.550959D-04 -0.247819D+03 3 -0.485334D+02 0.736947D-02 -0.225967D+04 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 18 EMax= 1.37D-02 Leave Link 106 at Tue Jun 3 09:14:59 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.10739257D+00 2.70529960D-05-4.53093354D+00 Polarizability= 1.02198351D+02-6.99116920D-05 6.41203608D+01 1.69363286D+00 8.05028732D-04 1.74755902D+02 HyperPolar =-1.35811122D+01 8.36901613D-04-5.93694088D+00 3.03149396D-03-2.00313178D+02-5.50958511D-05 -2.47819207D+02-4.85334401D+01 7.36946741D-03 -2.25967113D+03 Full mass-weighted force constant matrix: Low frequencies --- -14.0855 -10.0051 -0.0005 -0.0004 0.0001 7.8531 Low frequencies --- 16.3552 17.9580 94.2568 Diagonal vibrational polarizability: 41.2716242 90.4176910 7.2815842 Diagonal vibrational hyperpolarizability: -36.7470044 0.0060502 -40.7663186 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 -- 14.4281 17.4560 94.1532 Red. masses -- 21.2972 16.6232 5.1968 Frc consts -- 0.0026 0.0030 0.0271 IR Inten -- 0.5963 0.4562 2.3760 Raman Activ -- 0.0115 0.5050 8.7404 Depolar (P) -- 0.7500 0.7498 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.05 0.00 0.14 0.00 0.24 0.00 2 6 0.00 0.28 0.00 0.22 0.00 0.14 0.00 -0.08 0.00 3 6 0.00 0.38 0.00 0.30 0.00 -0.01 0.00 -0.27 0.00 4 6 0.00 0.27 0.00 0.21 0.00 -0.16 0.00 -0.08 0.00 5 6 0.00 0.07 0.00 0.04 0.00 -0.15 0.00 0.24 0.00 6 7 0.00 -0.02 0.00 -0.04 0.00 0.00 0.00 0.36 0.00 7 1 0.00 0.53 0.00 0.43 0.00 -0.01 0.00 -0.55 0.00 8 1 0.00 0.00 0.00 -0.02 0.00 0.25 0.00 0.38 0.00 9 1 0.00 0.36 0.00 0.28 0.00 0.25 0.00 -0.18 0.00 10 1 0.00 0.34 0.00 0.27 0.00 -0.28 0.00 -0.19 0.00 11 1 0.00 -0.02 0.00 -0.04 0.00 -0.26 0.00 0.38 0.00 12 47 0.00 -0.34 0.00 -0.29 0.00 0.01 0.00 -0.05 0.00 13 47 0.00 0.21 0.00 0.19 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 103.4683 138.0879 195.5997 Red. masses -- 20.1213 5.2631 14.6060 Frc consts -- 0.1269 0.0591 0.3292 IR Inten -- 0.0032 0.1841 7.4636 Raman Activ -- 14.8350 0.3389 0.3488 Depolar (P) -- 0.1970 0.7348 0.2726 Depolar (U) -- 0.3292 0.8471 0.4284 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.28 0.20 0.00 -0.18 -0.03 0.00 -0.27 2 6 0.01 0.00 0.29 -0.02 0.00 -0.18 -0.03 0.00 -0.29 3 6 0.01 0.00 0.29 -0.12 0.00 0.00 -0.01 0.00 -0.32 4 6 0.01 0.00 0.28 -0.01 0.00 0.18 0.01 0.00 -0.30 5 6 0.00 0.00 0.27 0.21 0.00 0.16 0.01 0.00 -0.28 6 7 0.00 0.00 0.26 0.31 0.00 -0.01 -0.01 0.00 -0.21 7 1 0.02 0.00 0.29 -0.29 0.00 0.01 0.00 0.00 -0.32 8 1 0.00 0.00 0.30 0.28 0.00 -0.31 -0.02 0.00 -0.30 9 1 0.01 0.00 0.29 -0.10 0.00 -0.33 -0.01 0.00 -0.26 10 1 0.01 0.00 0.27 -0.09 0.00 0.33 0.00 0.00 -0.28 11 1 0.00 0.00 0.28 0.30 0.00 0.29 -0.02 0.00 -0.32 12 47 0.00 0.00 0.13 -0.07 0.00 0.01 0.01 0.00 0.27 13 47 -0.01 0.00 -0.34 0.00 0.00 0.00 0.00 0.00 -0.07 7 8 9 A A A Frequencies -- 399.3835 435.1527 649.5641 Red. masses -- 2.5909 3.6366 7.0541 Frc consts -- 0.2435 0.4057 1.7536 IR Inten -- 0.0000 4.2414 4.9908 Raman Activ -- 0.1225 0.0227 13.2642 Depolar (P) -- 0.7500 0.7500 0.1226 Depolar (U) -- 0.8571 0.8571 0.2184 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 -0.22 0.00 0.05 2 6 0.00 -0.19 0.00 0.00 0.17 0.00 -0.26 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.26 0.00 -0.01 0.00 -0.39 4 6 0.00 0.19 0.00 0.00 0.17 0.00 0.26 0.00 -0.01 5 6 0.00 -0.19 0.00 0.00 0.09 0.00 0.22 0.00 0.05 6 7 0.00 0.00 0.00 0.00 -0.29 0.00 0.01 0.00 0.37 7 1 0.00 0.00 0.00 0.00 -0.64 0.00 -0.01 0.00 -0.39 8 1 0.00 0.51 0.00 0.00 0.22 0.00 -0.05 0.00 -0.23 9 1 0.00 -0.41 0.00 0.00 0.37 0.00 -0.08 0.00 0.32 10 1 0.00 0.41 0.00 0.00 0.37 0.00 0.10 0.00 0.31 11 1 0.00 -0.51 0.00 0.00 0.21 0.00 0.04 0.00 -0.23 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 10 11 12 A A A Frequencies -- 664.2380 725.9670 785.5395 Red. masses -- 6.4593 1.7506 1.6378 Frc consts -- 1.6791 0.5436 0.5954 IR Inten -- 0.0026 61.6273 54.1446 Raman Activ -- 6.5641 0.0001 0.3853 Depolar (P) -- 0.7498 0.7500 0.7500 Depolar (U) -- 0.8570 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.00 -0.23 0.00 -0.09 0.00 0.00 -0.11 0.00 2 6 0.24 0.00 -0.26 0.00 0.13 0.00 0.00 0.02 0.00 3 6 0.16 0.00 0.00 0.00 -0.06 0.00 0.00 -0.12 0.00 4 6 0.25 0.00 0.24 0.00 0.13 0.00 0.00 0.02 0.00 5 6 -0.22 0.00 0.24 0.00 -0.09 0.00 0.00 -0.11 0.00 6 7 -0.14 0.00 0.00 0.00 0.12 0.00 0.00 0.12 0.00 7 1 -0.26 0.00 0.01 0.00 -0.53 0.00 0.00 0.37 0.00 8 1 -0.29 0.00 -0.13 0.00 -0.55 0.00 0.00 0.17 0.00 9 1 0.33 0.00 -0.09 0.00 -0.16 0.00 0.00 0.61 0.00 10 1 0.34 0.00 0.07 0.00 -0.16 0.00 0.00 0.61 0.00 11 1 -0.28 0.00 0.15 0.00 -0.55 0.00 0.00 0.17 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 13 14 15 A A A Frequencies -- 912.4457 981.5313 1016.7950 Red. masses -- 1.2564 1.3363 6.9689 Frc consts -- 0.6163 0.7585 4.2450 IR Inten -- 0.0000 0.0831 21.7390 Raman Activ -- 0.0338 0.5068 30.8636 Depolar (P) -- 0.7500 0.7500 0.1100 Depolar (U) -- 0.8571 0.8571 0.1981 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.00 -0.10 0.00 0.20 0.00 0.10 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.29 0.00 -0.18 3 6 0.00 0.00 0.00 0.00 0.08 0.00 -0.01 0.00 -0.21 4 6 0.00 0.06 0.00 0.00 0.04 0.00 -0.30 0.00 -0.16 5 6 0.00 0.09 0.00 0.00 -0.10 0.00 -0.20 0.00 0.11 6 7 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.37 7 1 0.00 0.00 0.00 0.00 -0.49 0.00 -0.01 0.00 -0.25 8 1 0.00 0.49 0.00 0.00 0.57 0.00 0.19 0.00 0.17 9 1 0.00 0.49 0.00 0.00 -0.20 0.00 0.29 0.00 -0.24 10 1 0.00 -0.50 0.00 0.00 -0.20 0.00 -0.31 0.00 -0.23 11 1 0.00 -0.49 0.00 0.00 0.57 0.00 -0.19 0.00 0.18 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 16 17 18 A A A Frequencies -- 1023.7204 1056.4662 1063.6923 Red. masses -- 1.4403 5.2897 1.3694 Frc consts -- 0.8893 3.4785 0.9129 IR Inten -- 0.0000 1.5044 0.2179 Raman Activ -- 0.1135 97.8859 0.0028 Depolar (P) -- 0.7500 0.2150 0.7500 Depolar (U) -- 0.8571 0.3539 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 -0.20 0.00 -0.17 0.00 -0.02 0.00 2 6 0.00 0.10 0.00 0.08 0.00 -0.10 0.00 0.09 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.35 0.00 -0.13 0.00 4 6 0.00 -0.10 0.00 -0.09 0.00 -0.10 0.00 0.09 0.00 5 6 0.00 0.10 0.00 0.20 0.00 -0.19 0.00 -0.02 0.00 6 7 0.00 0.00 0.00 0.01 0.00 0.28 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.37 0.00 0.71 0.00 8 1 0.00 0.47 0.00 -0.08 0.00 -0.41 0.00 0.14 0.00 9 1 0.00 -0.51 0.00 -0.02 0.00 -0.26 0.00 -0.46 0.00 10 1 0.00 0.51 0.00 0.01 0.00 -0.26 0.00 -0.46 0.00 11 1 0.00 -0.47 0.00 0.05 0.00 -0.42 0.00 0.14 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 19 20 21 A A A Frequencies -- 1088.8870 1096.2248 1210.6749 Red. masses -- 1.9418 1.8742 1.0805 Frc consts -- 1.3565 1.3270 0.9331 IR Inten -- 23.4612 1.0946 2.1646 Raman Activ -- 0.1539 0.0518 2.8214 Depolar (P) -- 0.6493 0.6627 0.7500 Depolar (U) -- 0.7874 0.7971 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.00 -0.08 0.00 -0.10 0.00 0.00 0.00 2 6 -0.14 0.00 -0.02 -0.08 0.00 0.07 -0.02 0.00 -0.03 3 6 0.00 0.00 0.06 0.11 0.00 0.00 0.06 0.00 0.00 4 6 0.14 0.00 -0.02 -0.08 0.00 -0.06 -0.01 0.00 0.03 5 6 -0.14 0.00 0.01 -0.07 0.00 0.10 0.00 0.00 0.00 6 7 0.00 0.00 0.07 0.11 0.00 0.00 -0.03 0.00 0.00 7 1 0.00 0.00 0.07 0.59 0.00 -0.01 0.67 0.00 -0.02 8 1 0.25 0.00 -0.17 0.09 0.00 -0.41 -0.06 0.00 0.09 9 1 -0.40 0.00 -0.46 0.06 0.00 0.32 -0.25 0.00 -0.44 10 1 0.37 0.00 -0.47 0.05 0.00 -0.34 -0.23 0.00 0.46 11 1 -0.26 0.00 -0.16 0.11 0.00 0.40 -0.06 0.00 -0.09 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 22 23 24 A A A Frequencies -- 1255.5027 1319.4800 1400.5387 Red. masses -- 1.2181 8.2506 1.2012 Frc consts -- 1.1313 8.4633 1.3883 IR Inten -- 12.2532 0.5036 2.2292 Raman Activ -- 5.5698 0.0114 0.5214 Depolar (P) -- 0.2963 0.6880 0.7500 Depolar (U) -- 0.4571 0.8151 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.05 -0.22 0.00 0.30 0.02 0.00 -0.05 2 6 0.00 0.00 -0.04 -0.11 0.00 -0.21 -0.02 0.00 -0.03 3 6 0.00 0.00 -0.01 0.24 0.00 -0.01 -0.08 0.00 0.00 4 6 0.00 0.00 -0.04 -0.10 0.00 0.22 -0.02 0.00 0.03 5 6 0.07 0.00 0.05 -0.23 0.00 -0.29 0.02 0.00 0.05 6 7 0.00 0.00 -0.02 0.42 0.00 -0.01 0.06 0.00 0.00 7 1 0.00 0.00 -0.01 -0.46 0.00 0.01 0.35 0.00 -0.01 8 1 -0.31 0.00 0.44 -0.17 0.00 0.23 -0.31 0.00 0.49 9 1 -0.20 0.00 -0.40 0.00 0.00 -0.01 0.15 0.00 0.27 10 1 0.18 0.00 -0.40 0.00 0.00 0.01 0.14 0.00 -0.28 11 1 0.33 0.00 0.43 -0.18 0.00 -0.22 -0.33 0.00 -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 25 26 27 A A A Frequencies -- 1481.4234 1510.1384 1611.2640 Red. masses -- 2.0750 1.7873 5.2476 Frc consts -- 2.6831 2.4015 8.0268 IR Inten -- 49.2796 4.0144 0.3836 Raman Activ -- 1.0937 0.9882 11.2126 Depolar (P) -- 0.7499 0.5191 0.7500 Depolar (U) -- 0.8571 0.6834 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.10 0.09 0.00 -0.08 0.16 0.00 -0.09 2 6 0.02 0.00 0.16 -0.10 0.00 -0.08 -0.22 0.00 -0.08 3 6 0.06 0.00 0.00 0.00 0.00 0.08 0.41 0.00 -0.01 4 6 0.02 0.00 -0.16 0.09 0.00 -0.08 -0.22 0.00 0.09 5 6 -0.05 0.00 0.11 -0.09 0.00 -0.08 0.16 0.00 0.08 6 7 0.12 0.00 0.00 0.00 0.00 0.07 -0.18 0.00 0.00 7 1 -0.54 0.00 0.01 0.00 0.00 0.10 -0.58 0.00 0.01 8 1 -0.29 0.00 0.25 -0.24 0.00 0.48 -0.06 0.00 0.28 9 1 -0.26 0.00 -0.31 0.16 0.00 0.39 -0.09 0.00 0.22 10 1 -0.25 0.00 0.32 -0.14 0.00 0.40 -0.10 0.00 -0.22 11 1 -0.30 0.00 -0.23 0.26 0.00 0.46 -0.07 0.00 -0.28 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 28 29 30 A A A Frequencies -- 1637.9670 3229.9437 3235.1960 Red. masses -- 5.0380 1.0894 1.0900 Frc consts -- 7.9637 6.6961 6.7217 IR Inten -- 30.5507 1.2942 1.2631 Raman Activ -- 16.8302 21.8907 61.5889 Depolar (P) -- 0.1348 0.7278 0.7500 Depolar (U) -- 0.2375 0.8425 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.27 0.02 0.00 0.01 -0.04 0.00 -0.03 2 6 0.08 0.00 0.29 -0.03 0.00 0.02 0.03 0.00 -0.02 3 6 0.00 0.00 -0.15 0.00 0.00 -0.06 0.00 0.00 0.00 4 6 -0.07 0.00 0.29 0.03 0.00 0.02 0.03 0.00 0.01 5 6 -0.07 0.00 -0.27 -0.02 0.00 0.01 -0.04 0.00 0.03 6 7 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 -0.19 0.02 0.00 0.68 0.00 0.00 0.00 8 1 -0.29 0.00 0.27 -0.23 0.00 -0.14 0.49 0.00 0.30 9 1 -0.26 0.00 -0.28 0.38 0.00 -0.22 -0.35 0.00 0.20 10 1 0.24 0.00 -0.29 -0.39 0.00 -0.20 -0.36 0.00 -0.18 11 1 0.31 0.00 0.25 0.22 0.00 -0.15 0.48 0.00 -0.32 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 31 32 33 A A A Frequencies -- 3242.1826 3254.2989 3262.8527 Red. masses -- 1.0953 1.0982 1.1033 Frc consts -- 6.7839 6.8522 6.9204 IR Inten -- 0.0005 4.1800 1.1537 Raman Activ -- 69.3520 25.9745 288.5635 Depolar (P) -- 0.6700 0.7498 0.1009 Depolar (U) -- 0.8024 0.8570 0.1833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 -0.03 0.00 -0.02 -0.03 0.00 -0.02 2 6 0.01 0.00 0.00 -0.04 0.00 0.03 -0.04 0.00 0.02 3 6 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.04 4 6 -0.01 0.00 0.00 -0.05 0.00 -0.03 0.04 0.00 0.02 5 6 0.04 0.00 -0.03 -0.03 0.00 0.02 0.03 0.00 -0.02 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 0.59 0.00 0.00 0.00 -0.01 0.00 -0.43 8 1 0.48 0.00 0.29 0.34 0.00 0.21 0.29 0.00 0.18 9 1 -0.10 0.00 0.05 0.50 0.00 -0.29 0.46 0.00 -0.27 10 1 0.11 0.00 0.05 0.51 0.00 0.26 -0.48 0.00 -0.24 11 1 -0.46 0.00 0.31 0.33 0.00 -0.23 -0.28 0.00 0.19 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 ------------------- - 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 Molecular mass: 292.85238 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 310.281666935.577027245.85868 X 0.02499 0.99969 0.00000 Y 0.00000 0.00000 1.00000 Z 0.99969 -0.02499 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27915 0.01249 0.01195 Rotational constants (GHZ): 5.81646 0.26022 0.24907 Zero-point vibrational energy 239936.6 (Joules/Mol) 57.34622 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.76 25.12 135.47 148.87 198.68 (Kelvin) 281.42 574.62 626.09 934.58 955.69 1044.50 1130.21 1312.80 1412.20 1462.94 1472.90 1520.02 1530.41 1566.66 1577.22 1741.89 1806.39 1898.44 2015.06 2131.44 2172.75 2318.25 2356.67 4647.16 4654.72 4664.77 4682.20 4694.51 Zero-point correction= 0.091387 (Hartree/Particle) Thermal correction to Energy= 0.100109 Thermal correction to Enthalpy= 0.101053 Thermal correction to Gibbs Free Energy= 0.050958 Sum of electronic and zero-point Energies= -539.507217 Sum of electronic and thermal Energies= -539.498496 Sum of electronic and thermal Enthalpies= -539.497551 Sum of electronic and thermal Free Energies= -539.547646 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.819 27.403 105.434 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 42.921 Rotational 0.889 2.981 31.123 Vibrational 61.042 21.441 30.012 Vibration 1 0.593 1.986 7.283 Vibration 2 0.593 1.986 6.904 Vibration 3 0.603 1.953 3.572 Vibration 4 0.605 1.946 3.388 Vibration 5 0.614 1.915 2.830 Vibration 6 0.636 1.846 2.174 Vibration 7 0.765 1.471 0.965 Vibration 8 0.796 1.394 0.842 Q Log10(Q) Ln(Q) Total Bot 0.363949D-23 -23.438959 -53.970198 Total V=0 0.394514D+19 18.596063 42.819017 Vib (Bot) 0.653539D-38 -38.184728 -87.923586 Vib (Bot) 1 0.143597D+02 1.157145 2.664424 Vib (Bot) 2 0.118678D+02 1.074369 2.473826 Vib (Bot) 3 0.218212D+01 0.338878 0.780295 Vib (Bot) 4 0.198213D+01 0.297132 0.684173 Vib (Bot) 5 0.147326D+01 0.168280 0.387480 Vib (Bot) 6 0.102110D+01 0.009070 0.020883 Vib (Bot) 7 0.446480D+00 -0.350198 -0.806361 Vib (Bot) 8 0.398794D+00 -0.399252 -0.919311 Vib (V=0) 0.708425D+04 3.850294 8.865629 Vib (V=0) 1 0.148684D+02 1.172264 2.699237 Vib (V=0) 2 0.123783D+02 1.092661 2.515945 Vib (V=0) 3 0.273867D+01 0.437539 1.007471 Vib (V=0) 4 0.254422D+01 0.405555 0.933825 Vib (V=0) 5 0.205580D+01 0.312980 0.720664 Vib (V=0) 6 0.163695D+01 0.214035 0.492834 Vib (V=0) 7 0.117033D+01 0.068309 0.157287 Vib (V=0) 8 0.113956D+01 0.056737 0.130642 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.196983D+09 8.294428 19.098627 Rotational 0.141355D+07 6.150311 14.161614 pyridine2Agp1 IR Spectrum 33333 11 11 1 1 11 111111 22222 66 54 4 3 22 0000009 9 7 7 66 43 1 11 65433 31 18 0 1 51 9865218 1 8 2 65 39 9 309 11 34250 81 01 1 9 61 6946472 2 6 6 40 59 6 834 74 XX XX XX XX X X XX XXXX XX X X X X 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 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 pyridine2Agp1 Raman Spectrum 33333 11 11 1 1 11 111111 22222 66 54 4 3 22 0000009 9 7 7 66 43 1 11 65433 31 18 0 1 51 9865218 1 8 2 65 39 9 309 11 34250 81 01 1 9 61 6946472 2 6 6 40 59 6 834 74 XXXXX XX XX X XX XX XXXX X XX X X XXX X XXXXX X X X XX X X XX 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 -0.000000487 -0.000000002 0.000005362 2 6 0.000005896 -0.000000001 0.000005258 3 6 0.000008986 -0.000000004 -0.000000279 4 6 0.000005506 -0.000000002 -0.000005473 5 6 -0.000000581 0.000000000 -0.000005224 6 7 -0.000003536 -0.000000002 -0.000000001 7 1 0.000013770 -0.000000003 -0.000000380 8 1 -0.000002890 0.000000003 0.000009395 9 1 0.000008295 -0.000000002 0.000009464 10 1 0.000007770 -0.000000002 -0.000009898 11 1 -0.000003361 0.000000003 -0.000009261 12 47 -0.000013473 0.000000012 0.000000394 13 47 -0.000025895 0.000000000 0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025895 RMS 0.000006841 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.735646D+00 2 0.000000D+00 0.158390D+00 3 0.703101D-01 -0.131556D-05 0.705521D+00 4 -0.133338D+00 0.000000D+00 0.231232D-01 0.750531D+00 5 0.000000D+00 -0.724569D-01 0.000000D+00 0.000000D+00 0.142678D+00 6 -0.365714D-01 0.000000D+00 -0.346153D+00 -0.421685D-01 -0.125844D-05 7 0.366048D-01 0.000000D+00 -0.713603D-01 -0.298161D+00 0.000000D+00 8 0.000000D+00 0.838181D-02 0.000000D+00 0.000000D+00 -0.685759D-01 9 -0.380111D-01 0.000000D+00 -0.240839D-01 -0.120329D+00 0.000000D+00 10 -0.151757D-01 0.000000D+00 0.194561D-01 -0.508115D-01 0.000000D+00 11 0.000000D+00 -0.930274D-02 0.000000D+00 0.000000D+00 0.666624D-02 12 0.392795D-01 0.000000D+00 -0.520736D-01 0.146080D-01 0.000000D+00 13 -0.852094D-01 0.000000D+00 0.253525D-01 -0.183529D-01 0.000000D+00 14 0.000000D+00 0.823657D-02 0.000000D+00 0.000000D+00 -0.929198D-02 15 -0.183380D-01 0.000000D+00 0.544234D-01 -0.210434D-01 0.000000D+00 16 -0.269682D+00 0.000000D+00 0.701125D-01 0.282202D-01 0.000000D+00 17 0.000000D+00 -0.712132D-01 0.000000D+00 0.000000D+00 0.199272D-01 18 0.941524D-01 0.000000D+00 -0.178106D+00 0.367519D-01 0.000000D+00 19 -0.466858D-02 0.000000D+00 -0.260341D-02 0.327869D-02 0.000000D+00 20 0.000000D+00 0.856918D-02 0.000000D+00 0.000000D+00 0.659521D-02 21 -0.177533D-02 0.000000D+00 0.803353D-03 0.482690D-02 0.000000D+00 22 -0.268220D+00 0.000000D+00 -0.132192D+00 0.489457D-02 0.000000D+00 23 0.000000D+00 -0.415539D-01 0.000000D+00 0.000000D+00 0.730755D-02 24 -0.139525D+00 0.000000D+00 -0.142071D+00 -0.271037D-01 0.000000D+00 25 0.384751D-02 0.000000D+00 -0.641630D-02 -0.283024D+00 0.000000D+00 26 0.000000D+00 0.200968D-02 0.000000D+00 0.000000D+00 -0.413606D-01 27 0.296329D-01 0.000000D+00 -0.881439D-02 0.128380D+00 0.000000D+00 28 0.359650D-03 0.000000D+00 0.111725D-02 -0.250599D-02 0.000000D+00 29 0.000000D+00 -0.477837D-03 0.000000D+00 0.000000D+00 0.774216D-02 30 0.147117D-02 0.000000D+00 -0.867094D-03 0.399095D-02 0.000000D+00 31 -0.102682D-02 0.000000D+00 -0.417734D-02 0.427183D-03 0.000000D+00 32 0.000000D+00 0.878074D-02 0.000000D+00 0.000000D+00 -0.361010D-03 33 -0.385056D-02 0.000000D+00 -0.426435D-03 -0.119482D-02 0.000000D+00 34 0.907716D-03 0.000000D+00 0.736052D-02 -0.118618D-02 0.000000D+00 35 0.000000D+00 0.655547D-03 0.000000D+00 0.000000D+00 0.116000D-02 36 0.356617D-02 0.000000D+00 -0.809804D-02 0.849087D-04 0.000000D+00 37 -0.457316D-04 0.000000D+00 -0.827262D-04 0.269427D-04 0.000000D+00 38 0.000000D+00 -0.194352D-04 0.000000D+00 0.000000D+00 -0.300311D-04 39 -0.341351D-03 0.000000D+00 -0.539222D-04 0.733394D-04 0.000000D+00 6 7 8 9 10 6 0.698374D+00 7 -0.664293D-01 0.672661D+00 8 0.000000D+00 0.000000D+00 0.153082D+00 9 -0.183452D+00 0.248451D-02 -0.134246D-05 0.769378D+00 10 -0.863748D-02 -0.288142D+00 0.000000D+00 0.125755D+00 0.754286D+00 11 0.000000D+00 0.000000D+00 -0.685476D-01 0.000000D+00 0.000000D+00 12 0.640754D-01 0.718542D-01 0.000000D+00 -0.193485D+00 0.393166D-01 13 -0.410842D-01 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-0.303985D-01 0.547938D-03 0.000000D+00 0.309956D-01 Leave Link 716 at Tue Jun 3 09:15:02 2008, MaxMem= 6291456 cpu: 2.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000113 RMS 0.000000024 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 --- 0.00124 0.00586 0.01077 0.01585 0.01798 Eigenvalues --- 0.02504 0.02585 0.02870 0.03100 0.03144 Eigenvalues --- 0.03156 0.03264 0.06017 0.06516 0.11169 Eigenvalues --- 0.11775 0.12463 0.13088 0.13477 0.19545 Eigenvalues --- 0.20949 0.20978 0.30007 0.36871 0.36932 Eigenvalues --- 0.37065 0.37123 0.37179 0.41457 0.41554 Eigenvalues --- 0.48254 0.49232 0.516461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 80.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000211 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 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R2 2.58070 0.00000 0.00000 0.00000 0.00000 2.58070 R3 2.04962 0.00000 0.00000 0.00000 0.00000 2.04962 R4 2.66029 0.00000 0.00000 0.00000 0.00000 2.66029 R5 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R6 2.66031 0.00000 0.00000 0.00000 0.00000 2.66031 R7 2.05190 0.00000 0.00000 0.00000 0.00000 2.05190 R8 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R9 2.05001 0.00000 0.00000 0.00000 0.00000 2.05001 R10 2.58039 0.00000 0.00000 0.00000 0.00000 2.58039 R11 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R12 4.17463 0.00000 0.00000 0.00000 0.00000 4.17463 R13 5.26856 0.00000 0.00000 0.00000 0.00000 5.26856 A1 2.12777 0.00000 0.00000 0.00000 0.00000 2.12777 A2 2.11019 0.00000 0.00000 0.00000 0.00000 2.11019 A3 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 A4 2.07787 0.00000 0.00000 0.00000 0.00000 2.07787 A5 2.08749 0.00000 0.00000 0.00000 0.00000 2.08749 A6 2.11783 0.00000 0.00000 0.00000 0.00000 2.11783 A7 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A8 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A9 2.10346 0.00000 0.00000 0.00000 0.00000 2.10346 A10 2.07830 0.00000 0.00000 0.00000 0.00000 2.07830 A11 2.11742 0.00000 0.00000 0.00000 0.00000 2.11742 A12 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A13 2.12730 0.00000 0.00000 0.00000 0.00000 2.12730 A14 2.11059 0.00000 0.00000 0.00000 0.00000 2.11059 A15 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 A16 2.07879 0.00000 0.00000 0.00000 0.00000 2.07879 A17 2.09839 0.00000 0.00000 0.00000 0.00000 2.09839 A18 2.10600 0.00000 0.00000 0.00000 0.00000 2.10600 A19 3.13276 0.00000 0.00000 0.00000 0.00000 3.13275 A20 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Tue Jun 3 09:15:06 2008.