Entering Gaussian System, Link 0=/usr/apps/chemistry/gaussian/G03/e01/g03/g03 Input=input.com Output=input.log Initial command: /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe /scratch/batch/357253/Gau-8269.inp -scrdir=/scratch/batch/357253/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 8270. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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 E.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: IA64L-G03RevE.01 11-Sep-2007 3-Jun-2008 ****************************************** %chk=Cu1CONBOTp2.chk %mem=1400MW %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- #P B3LYP/LANL2DZ Opt(VeryTight) SCF=Tight Int=FineGrid nosymm Pop(Full ,NBOread,SaveNBOs) Geom=AllCheck ---------------------------------------------------------------------- 1/7=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//1; 5/5=2,32=2,38=5/2; 6/7=3,28=1,40=1,73=1/1,7; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1,73=1/1,7; 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=2,32=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1,73=1/1,7; 99/9=1/99; Leave Link 1 at Tue Jun 3 22:51:46 2008, MaxMem= 1468006400 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ----------- Cu1CONBOTp2 ----------- Redundant internal coordinates taken from checkpoint file: Cu1CONBOTp2.chk Charge = 2 Multiplicity = 2 Cu,0,-0.1371435298,0.,-0.0835982696 C,0,0.3230708051,0.,1.8989579673 O,0,0.5714801054,0.,3.0119185502 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 IAtWgt= 63 12 16 AtmWgt= 62.9295992 12.0000000 15.9949146 NucSpn= 3 0 0 AtZEff= -17.6900000 -3.6000000 -5.6000000 NQMom= -22.0000000 0.0000000 0.0000000 NMagM= 2.2233000 0.0000000 0.0000000 Leave Link 101 at Tue Jun 3 22:51:47 2008, MaxMem= 1468006400 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0353 estimate D2E/DX2 ! ! R2 R(2,3) 1.1403 estimate D2E/DX2 ! ! A1 A(1,2,3) 179.5133 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 3 22:51:47 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.137144 0.000000 -0.083598 2 6 0 0.323071 0.000000 1.898958 3 8 0 0.571480 0.000000 3.011919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.035271 0.000000 3 O 3.175590 1.140346 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2+,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):1456272.8388704 3.3967269 3.3967189 Leave Link 202 at Tue Jun 3 22:51:48 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 77.2439047534 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= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 22:51:48 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/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= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1086. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Tue Jun 3 22:51:48 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 22:51:49 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -173.372438515709 of initial guess= 0.7500 Leave Link 401 at Tue Jun 3 22:51:49 2008, MaxMem= 1468006400 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 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. Cycle 1 Pass 1 IDiag 1: E= -308.322986768878 DIIS: error= 7.62D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.322986768878 IErMin= 1 ErrMin= 7.62D-02 ErrMax= 7.62D-02 EMaxC= 1.00D-01 BMatC= 7.94D-01 BMatP= 7.94D-01 IDIUse=3 WtCom= 2.38D-01 WtEn= 7.62D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.295 Goal= None Shift= 0.000 Gap= 0.060 Goal= None Shift= 0.000 GapD= 0.060 DampG=0.500 DampE=0.250 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.28D-02 MaxDP=3.05D-01 OVMax= 3.75D-01 Cycle 2 Pass 1 IDiag 1: E= -308.367218434518 Delta-E= -0.044231665640 Rises=F Damp=T DIIS: error= 5.17D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -308.367218434518 IErMin= 2 ErrMin= 5.17D-02 ErrMax= 5.17D-02 EMaxC= 1.00D-01 BMatC= 3.08D-01 BMatP= 7.94D-01 IDIUse=3 WtCom= 4.83D-01 WtEn= 5.17D-01 Coeff-Com: -0.134D+01 0.234D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.648D+00 0.165D+01 Gap= 0.328 Goal= None Shift= 0.000 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=9.77D-03 MaxDP=1.66D-01 DE=-4.42D-02 OVMax= 1.89D-01 Cycle 3 Pass 1 IDiag 1: E= -308.428085479180 Delta-E= -0.060867044662 Rises=F Damp=F DIIS: error= 5.64D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -308.428085479180 IErMin= 2 ErrMin= 5.17D-02 ErrMax= 5.64D-02 EMaxC= 1.00D-01 BMatC= 3.33D-01 BMatP= 3.08D-01 IDIUse=3 WtCom= 4.36D-01 WtEn= 5.64D-01 EnCoef did 100 forward-backward iterations Coeff-Com: 0.450D-01 0.452D+00 0.503D+00 Coeff-En: 0.298D+00 0.148D-02 0.701D+00 Coeff: 0.188D+00 0.198D+00 0.615D+00 Gap= 0.454 Goal= None Shift= 0.000 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=7.07D-03 MaxDP=1.66D-01 DE=-6.09D-02 OVMax= 2.42D-01 Cycle 4 Pass 1 IDiag 1: E= -308.469428211986 Delta-E= -0.041342732806 Rises=F Damp=F DIIS: error= 2.80D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -308.469428211986 IErMin= 4 ErrMin= 2.80D-02 ErrMax= 2.80D-02 EMaxC= 1.00D-01 BMatC= 8.62D-02 BMatP= 3.08D-01 IDIUse=3 WtCom= 7.20D-01 WtEn= 2.80D-01 Coeff-Com: 0.473D+00-0.464D+00 0.488D+00 0.502D+00 Coeff-En: 0.000D+00 0.000D+00 0.278D+00 0.722D+00 Coeff: 0.340D+00-0.334D+00 0.430D+00 0.564D+00 Gap= 0.370 Goal= None Shift= 0.000 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=4.17D-03 MaxDP=1.08D-01 DE=-4.13D-02 OVMax= 1.78D-01 Cycle 5 Pass 1 IDiag 1: E= -308.484640408004 Delta-E= -0.015212196018 Rises=F Damp=F DIIS: error= 9.26D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.484640408004 IErMin= 5 ErrMin= 9.26D-03 ErrMax= 9.26D-03 EMaxC= 1.00D-01 BMatC= 1.95D-02 BMatP= 8.62D-02 IDIUse=3 WtCom= 9.07D-01 WtEn= 9.26D-02 Coeff-Com: -0.251D+00 0.284D+00-0.378D-01 0.317D+00 0.688D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.211D+00 0.789D+00 Coeff: -0.228D+00 0.258D+00-0.343D-01 0.308D+00 0.697D+00 Gap= 0.353 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.16D-03 MaxDP=1.88D-02 DE=-1.52D-02 OVMax= 3.59D-02 Cycle 6 Pass 1 IDiag 1: E= -308.488479966806 Delta-E= -0.003839558803 Rises=F Damp=F DIIS: error= 8.64D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.488479966806 IErMin= 6 ErrMin= 8.64D-04 ErrMax= 8.64D-04 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.95D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.64D-03 Coeff-Com: -0.897D-02 0.359D-02-0.276D-01 0.472D-02 0.383D-01 0.990D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.889D-02 0.356D-02-0.274D-01 0.468D-02 0.380D-01 0.990D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=2.43D-03 DE=-3.84D-03 OVMax= 4.60D-03 Cycle 7 Pass 1 IDiag 1: E= -308.488508239503 Delta-E= -0.000028272696 Rises=F Damp=F DIIS: error= 4.04D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.488508239503 IErMin= 7 ErrMin= 4.04D-04 ErrMax= 4.04D-04 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.04D-03 Coeff-Com: 0.412D-02-0.392D-02-0.101D-02-0.524D-02-0.290D-01-0.273D+00 Coeff-Com: 0.131D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.411D-02-0.391D-02-0.101D-02-0.522D-02-0.288D-01-0.272D+00 Coeff: 0.131D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.31D-05 MaxDP=8.90D-04 DE=-2.83D-05 OVMax= 1.74D-03 Cycle 8 Pass 1 IDiag 1: E= -308.488512752759 Delta-E= -0.000004513257 Rises=F Damp=F DIIS: error= 7.33D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.488512752759 IErMin= 8 ErrMin= 7.33D-05 ErrMax= 7.33D-05 EMaxC= 1.00D-01 BMatC= 5.45D-07 BMatP= 1.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-02 0.336D-02-0.298D-03 0.125D-02-0.138D-02-0.774D-01 Coeff-Com: 0.955D-01 0.982D+00 Coeff: -0.259D-02 0.336D-02-0.298D-03 0.125D-02-0.138D-02-0.774D-01 Coeff: 0.955D-01 0.982D+00 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=1.83D-04 DE=-4.51D-06 OVMax= 2.84D-04 Cycle 9 Pass 1 IDiag 1: E= -308.488512936574 Delta-E= -0.000000183815 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.488512936574 IErMin= 9 ErrMin= 1.79D-05 ErrMax= 1.79D-05 EMaxC= 1.00D-01 BMatC= 4.04D-08 BMatP= 5.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.654D-03-0.862D-03 0.714D-03 0.974D-04 0.510D-03 0.290D-01 Coeff-Com: -0.176D+00-0.816D-02 0.115D+01 Coeff: 0.654D-03-0.862D-03 0.714D-03 0.974D-04 0.510D-03 0.290D-01 Coeff: -0.176D+00-0.816D-02 0.115D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.94D-06 MaxDP=1.30D-04 DE=-1.84D-07 OVMax= 1.47D-04 Cycle 10 Pass 1 IDiag 1: E= -308.488512968315 Delta-E= -0.000000031741 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.488512968315 IErMin=10 ErrMin= 1.26D-05 ErrMax= 1.26D-05 EMaxC= 1.00D-01 BMatC= 2.04D-08 BMatP= 4.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.305D-03-0.301D-03-0.169D-03-0.532D-03 0.204D-03-0.591D-02 Coeff-Com: 0.111D+00-0.180D+00-0.637D+00 0.171D+01 Coeff: 0.305D-03-0.301D-03-0.169D-03-0.532D-03 0.204D-03-0.591D-02 Coeff: 0.111D+00-0.180D+00-0.637D+00 0.171D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.41D-06 MaxDP=6.73D-05 DE=-3.17D-08 OVMax= 9.91D-05 Cycle 11 Pass 1 IDiag 1: E= -308.488512981487 Delta-E= -0.000000013172 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -308.488512981487 IErMin=11 ErrMin= 2.69D-06 ErrMax= 2.69D-06 EMaxC= 1.00D-01 BMatC= 5.10D-10 BMatP= 2.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-04 0.250D-04 0.156D-04 0.592D-04-0.412D-03-0.196D-02 Coeff-Com: -0.173D-01 0.599D-01 0.444D-01-0.611D+00 0.153D+01 Coeff: -0.225D-04 0.250D-04 0.156D-04 0.592D-04-0.412D-03-0.196D-02 Coeff: -0.173D-01 0.599D-01 0.444D-01-0.611D+00 0.153D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=4.18D-05 DE=-1.32D-08 OVMax= 7.81D-05 Cycle 12 Pass 1 IDiag 1: E= -308.488512983530 Delta-E= -0.000000002043 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -308.488512983530 IErMin=12 ErrMin= 2.02D-06 ErrMax= 2.02D-06 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 5.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.625D-06-0.251D-05 0.117D-05-0.300D-05 0.189D-03 0.121D-02 Coeff-Com: 0.363D-02-0.228D-01 0.880D-02 0.243D+00-0.853D+00 0.162D+01 Coeff: 0.625D-06-0.251D-05 0.117D-05-0.300D-05 0.189D-03 0.121D-02 Coeff: 0.363D-02-0.228D-01 0.880D-02 0.243D+00-0.853D+00 0.162D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=2.73D-05 DE=-2.04D-09 OVMax= 5.27D-05 Cycle 13 Pass 1 IDiag 1: E= -308.488512984212 Delta-E= -0.000000000682 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -308.488512984212 IErMin=13 ErrMin= 1.57D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 7.06D-11 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-04 0.239D-04-0.319D-04-0.298D-04 0.779D-05-0.939D-03 Coeff-Com: 0.891D-02-0.152D-02-0.639D-01-0.555D-02 0.599D+00-0.406D+01 Coeff-Com: 0.452D+01 Coeff: -0.169D-04 0.239D-04-0.319D-04-0.298D-04 0.779D-05-0.939D-03 Coeff: 0.891D-02-0.152D-02-0.639D-01-0.555D-02 0.599D+00-0.406D+01 Coeff: 0.452D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.62D-06 MaxDP=8.29D-05 DE=-6.82D-10 OVMax= 1.57D-04 Cycle 14 Pass 1 IDiag 1: E= -308.488512985233 Delta-E= -0.000000001021 Rises=F Damp=F DIIS: error= 3.39D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -308.488512985233 IErMin=14 ErrMin= 3.39D-07 ErrMax= 3.39D-07 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 7.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-05 0.409D-05 0.556D-06 0.625D-05-0.285D-04-0.104D-03 Coeff-Com: -0.199D-02 0.425D-02 0.355D-02-0.217D-01 0.321D-01 0.268D+00 Coeff-Com: -0.539D+00 0.125D+01 Coeff: -0.398D-05 0.409D-05 0.556D-06 0.625D-05-0.285D-04-0.104D-03 Coeff: -0.199D-02 0.425D-02 0.355D-02-0.217D-01 0.321D-01 0.268D+00 Coeff: -0.539D+00 0.125D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=5.84D-07 MaxDP=1.42D-05 DE=-1.02D-09 OVMax= 2.54D-05 Cycle 15 Pass 1 IDiag 1: E= -308.488512985260 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 6.59D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -308.488512985260 IErMin=15 ErrMin= 6.59D-08 ErrMax= 6.59D-08 EMaxC= 1.00D-01 BMatC= 1.74D-13 BMatP= 1.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-06-0.365D-06 0.397D-06 0.166D-06 0.445D-05 0.342D-04 Coeff-Com: 0.902D-04-0.636D-03 0.101D-02 0.310D-02-0.207D-01 0.630D-01 Coeff-Com: -0.295D-01-0.218D+00 0.120D+01 Coeff: 0.279D-06-0.365D-06 0.397D-06 0.166D-06 0.445D-05 0.342D-04 Coeff: 0.902D-04-0.636D-03 0.101D-02 0.310D-02-0.207D-01 0.630D-01 Coeff: -0.295D-01-0.218D+00 0.120D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.08D-08 MaxDP=7.91D-07 DE=-2.64D-11 OVMax= 1.33D-06 Cycle 16 Pass 1 IDiag 1: E= -308.488512985260 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.21D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -308.488512985260 IErMin=16 ErrMin= 5.21D-08 ErrMax= 5.21D-08 EMaxC= 1.00D-01 BMatC= 8.19D-14 BMatP= 1.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D-06-0.466D-06-0.405D-06-0.133D-05 0.120D-05-0.108D-04 Coeff-Com: 0.280D-03-0.197D-03-0.150D-02 0.630D-03 0.144D-01-0.110D+00 Coeff-Com: 0.128D+00-0.174D-01-0.123D+01 0.221D+01 Coeff: 0.519D-06-0.466D-06-0.405D-06-0.133D-05 0.120D-05-0.108D-04 Coeff: 0.280D-03-0.197D-03-0.150D-02 0.630D-03 0.144D-01-0.110D+00 Coeff: 0.128D+00-0.174D-01-0.123D+01 0.221D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=5.14D-08 MaxDP=1.43D-06 DE=-4.55D-13 OVMax= 2.29D-06 Cycle 17 Pass 1 IDiag 1: E= -308.488512985261 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.82D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -308.488512985261 IErMin=17 ErrMin= 2.82D-08 ErrMax= 2.82D-08 EMaxC= 1.00D-01 BMatC= 2.41D-14 BMatP= 8.19D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.38D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.40D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.362D-07 0.105D-06-0.346D-05-0.187D-04-0.140D-03 0.481D-03 Coeff-Com: -0.291D-03-0.164D-02 0.873D-02-0.805D-02-0.198D-01 0.150D+00 Coeff-Com: -0.460D+00-0.647D+00 0.198D+01 Coeff: -0.362D-07 0.105D-06-0.346D-05-0.187D-04-0.140D-03 0.481D-03 Coeff: -0.291D-03-0.164D-02 0.873D-02-0.805D-02-0.198D-01 0.150D+00 Coeff: -0.460D+00-0.647D+00 0.198D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=5.71D-08 MaxDP=1.60D-06 DE=-6.25D-13 OVMax= 2.56D-06 Cycle 18 Pass 1 IDiag 1: E= -308.488512985261 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.90D-09 at cycle 18 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -308.488512985261 IErMin=16 ErrMin= 1.90D-09 ErrMax= 1.90D-09 EMaxC= 1.00D-01 BMatC= 5.14D-16 BMatP= 2.41D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.40D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.281D-07-0.617D-07-0.211D-06-0.250D-05 0.400D-06 0.163D-04 Coeff-Com: 0.976D-04-0.649D-03 0.346D-02-0.348D-02-0.284D-02 0.708D-01 Coeff-Com: -0.101D+00-0.276D-01 0.106D+01 Coeff: 0.281D-07-0.617D-07-0.211D-06-0.250D-05 0.400D-06 0.163D-04 Coeff: 0.976D-04-0.649D-03 0.346D-02-0.348D-02-0.284D-02 0.708D-01 Coeff: -0.101D+00-0.276D-01 0.106D+01 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=3.22D-09 MaxDP=9.29D-08 DE=-1.14D-13 OVMax= 1.45D-07 SCF Done: E(UB+HF-LYP) = -308.488512985 A.U. after 18 cycles Convg = 0.3225D-08 -V/T = 2.2891 S**2 = 0.7518 KE= 2.393054262335D+02 PE=-8.786631065198D+02 EE= 2.536252625475D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7518, after 0.7500 Leave Link 502 at Tue Jun 3 22:51:53 2008, MaxMem= 1468006400 cpu: 6.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. 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0.00000 -0.00103 0.00001 24 2S -0.00036 0.00079 0.00000 0.01476 -0.00020 25 3S -0.00169 0.00130 0.00000 0.02411 -0.00027 26 4PX -0.00010 0.00112 0.00000 0.00123 -0.00012 27 4PY 0.00000 0.00000 0.00188 0.00000 0.00000 28 4PZ -0.00147 0.00127 0.00000 0.00983 -0.00002 29 5PX -0.00001 0.00034 0.00000 0.00045 0.00000 30 5PY 0.00000 0.00000 0.00070 0.00000 0.00000 31 5PZ 0.00009 0.00045 0.00000 0.00205 -0.00004 32 3 O 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 33 2S 0.00000 0.00001 0.00000 0.00016 0.00004 34 3S 0.00000 0.00022 0.00000 0.00409 0.00011 35 4PX 0.00000 0.00017 0.00000 -0.00007 -0.00003 36 4PY 0.00000 0.00000 0.00023 0.00000 0.00000 37 4PZ 0.00000 -0.00008 0.00000 -0.00211 -0.00002 38 5PX 0.00000 0.00032 0.00000 0.00001 -0.00006 39 5PY 0.00000 0.00000 0.00041 0.00000 0.00000 40 5PZ -0.00001 0.00001 0.00000 -0.00112 -0.00002 11 12 13 14 15 11 6PY 0.00005 12 6PZ 0.00000 0.00065 13 7D 0 0.00000 0.00000 1.09827 14 7D+1 0.00000 0.00000 0.00000 1.54357 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.63563 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.08442 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.11844 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.12547 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00025 0.00000 0.00000 0.00000 24 2S 0.00000 -0.00366 0.00059 0.00010 0.00000 25 3S 0.00000 -0.00503 0.00051 0.00009 0.00000 26 4PX 0.00000 -0.00002 0.00039 0.00001 0.00000 27 4PY -0.00015 0.00000 0.00000 0.00000 0.00015 28 4PZ 0.00000 0.00016 0.00405 0.00087 0.00000 29 5PX 0.00000 -0.00004 0.00002 0.00006 0.00000 30 5PY -0.00008 0.00000 0.00000 0.00000 0.00008 31 5PZ 0.00000 0.00060 0.00000 0.00001 0.00000 32 3 O 1S 0.00000 -0.00007 0.00000 0.00000 0.00000 33 2S 0.00000 0.00086 0.00000 0.00000 0.00000 34 3S 0.00000 0.00215 0.00002 0.00000 0.00000 35 4PX 0.00000 -0.00002 0.00000 0.00000 0.00000 36 4PY -0.00005 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00014 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00002 -0.00001 0.00000 0.00000 39 5PY -0.00008 0.00000 0.00000 0.00000 -0.00002 40 5PZ 0.00000 -0.00008 0.00001 -0.00001 0.00000 16 17 18 19 20 16 7D+2 1.63062 17 7D-2 0.00000 1.63185 18 8D 0 0.00000 0.00000 0.07613 19 8D+1 0.00000 0.00000 0.00000 0.10303 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.10858 21 8D+2 0.12755 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.12764 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00076 -0.00013 0.00000 24 2S 0.00000 0.00000 0.01049 0.00179 0.00000 25 3S 0.00000 0.00000 0.00643 0.00110 0.00000 26 4PX 0.00000 0.00000 0.00174 0.00033 0.00000 27 4PY 0.00000 0.00001 0.00000 0.00000 0.00130 28 4PZ 0.00001 0.00000 0.01260 0.00322 0.00000 29 5PX 0.00000 0.00000 0.00025 0.00013 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00036 31 5PZ 0.00000 0.00000 0.00031 0.00027 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00004 0.00001 0.00000 34 3S 0.00000 0.00000 0.00067 0.00011 0.00000 35 4PX 0.00000 0.00000 -0.00002 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 37 4PZ 0.00000 0.00000 -0.00011 -0.00003 0.00000 38 5PX 0.00000 0.00000 -0.00007 -0.00006 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00012 40 5PZ 0.00000 0.00000 -0.00003 -0.00006 0.00000 21 22 23 24 25 21 8D+2 0.11253 22 8D-2 0.00000 0.11260 23 2 C 1S 0.00000 0.00000 2.08654 24 2S 0.00002 0.00000 -0.04831 0.51789 25 3S 0.00001 0.00000 -0.02816 0.26493 0.26996 26 4PX 0.00004 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00007 0.00000 0.00000 0.00000 28 4PZ 0.00006 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00001 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00002 0.00000 0.00000 0.00000 31 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00045 0.00177 33 2S 0.00000 0.00000 -0.00047 0.00374 -0.02304 34 3S 0.00000 0.00000 0.00083 -0.04074 -0.03617 35 4PX 0.00000 0.00000 -0.00036 0.00513 0.00087 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00738 0.10415 0.01747 38 5PX 0.00000 0.00000 -0.00007 0.00070 0.00025 39 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000 40 5PZ 0.00000 0.00000 -0.00166 0.01565 0.00586 26 27 28 29 30 26 4PX 0.43911 27 4PY 0.00000 0.42777 28 4PZ 0.00000 0.00000 0.64992 29 5PX 0.02728 0.00000 0.00000 0.00723 30 5PY 0.00000 0.02758 0.00000 0.00000 0.00613 31 5PZ 0.00000 0.00000 0.02005 0.00000 0.00000 32 3 O 1S -0.00024 0.00000 -0.00489 0.00003 0.00000 33 2S 0.00314 0.00000 0.06273 -0.00008 0.00000 34 3S -0.00249 0.00000 -0.05002 0.00021 0.00000 35 4PX 0.08029 0.00000 0.02489 0.01230 0.00000 36 4PY 0.00000 0.10192 0.00000 0.00000 0.01304 37 4PZ 0.02483 0.00000 0.14164 0.00015 0.00000 38 5PX 0.06010 0.00000 0.00501 0.01188 0.00000 39 5PY 0.00000 0.06812 0.00000 0.00000 0.01284 40 5PZ 0.00494 0.00000 0.00264 0.00035 0.00000 31 32 33 34 35 31 5PZ 0.02684 32 3 O 1S 0.00054 2.12165 33 2S -0.00180 -0.07509 0.65834 34 3S 0.00410 -0.04392 0.41294 0.54640 35 4PX 0.00015 0.00000 0.00000 0.00000 0.80845 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00108 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00037 0.00000 0.00000 0.00000 0.11592 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00071 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.80619 37 4PZ 0.00000 0.84851 38 5PX 0.00000 0.00000 0.06670 39 5PY 0.11955 0.00000 0.00000 0.06928 40 5PZ 0.00000 0.04634 0.00000 0.00000 0.01769 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00076 0.99984 1.00092 -0.00108 2 2S 0.20313 0.12038 0.08274 0.03764 3 3S -0.03185 -0.01753 -0.01432 -0.00321 4 4PX 1.99676 0.99842 0.99834 0.00007 5 4PY 1.99674 0.99839 0.99835 0.00004 6 4PZ 1.99709 0.99886 0.99824 0.00062 7 5PX 0.01022 0.00540 0.00483 0.00057 8 5PY 0.00722 0.00372 0.00349 0.00023 9 5PZ 0.06253 0.03444 0.02809 0.00636 10 6PX -0.00095 -0.00051 -0.00044 -0.00007 11 6PY -0.00068 -0.00038 -0.00031 -0.00007 12 6PZ -0.00552 -0.00277 -0.00276 -0.00001 13 7D 0 1.18827 0.89211 0.29617 0.59594 14 7D+1 1.66314 0.88438 0.77876 0.10562 15 7D-1 1.76131 0.88278 0.87853 0.00424 16 7D+2 1.75819 0.88190 0.87629 0.00561 17 7D-2 1.75951 0.88188 0.87763 0.00425 18 8D 0 0.19210 0.11036 0.08174 0.02861 19 8D+1 0.22815 0.11489 0.11327 0.00162 20 8D-1 0.23557 0.11581 0.11977 -0.00396 21 8D+2 0.24023 0.11803 0.12220 -0.00417 22 8D-2 0.24032 0.11804 0.12228 -0.00424 23 2 C 1S 1.99833 0.99921 0.99912 0.00008 24 2S 0.86049 0.45004 0.41045 0.03958 25 3S 0.53360 0.29842 0.23518 0.06324 26 4PX 0.64335 0.33208 0.31127 0.02081 27 4PY 0.62861 0.32330 0.30530 0.01800 28 4PZ 0.91603 0.49596 0.42007 0.07589 29 5PX 0.06124 0.03189 0.02935 0.00254 30 5PY 0.06056 0.03134 0.02922 0.00212 31 5PZ 0.07016 0.04015 0.03002 0.01013 32 3 O 1S 1.99924 0.99962 0.99962 0.00000 33 2S 1.04212 0.52074 0.52138 -0.00064 34 3S 0.80324 0.40318 0.40007 0.00311 35 4PX 1.04755 0.51689 0.53067 -0.01378 36 4PY 1.04087 0.51237 0.52850 -0.01613 37 4PZ 1.17191 0.60151 0.57040 0.03111 38 5PX 0.26085 0.12825 0.13260 -0.00435 39 5PY 0.26997 0.13274 0.13723 -0.00448 40 5PZ 0.08961 0.04388 0.04573 -0.00186 Condensed to atoms (all electrons): 1 2 3 1 Cu 17.306382 0.189707 0.006168 2 C 0.189707 4.958144 0.624527 3 O 0.006168 0.624527 7.094669 Mulliken atomic charges: 1 1 Cu 1.497742 2 C 0.227622 3 O 0.274636 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 1.497742 2 C 0.227622 3 O 0.274636 Sum of Mulliken charges= 2.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.794322 -0.019830 0.000128 2 C -0.019830 0.246242 0.005988 3 O 0.000128 0.005988 -0.013136 Mulliken atomic spin densities: 1 1 Cu 0.774620 2 C 0.232400 3 O -0.007020 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 375.9913 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1081 Y= 0.0000 Z= 4.4378 Tot= 4.4391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1284 YY= -16.7910 ZZ= -2.3827 XY= 0.0000 XZ= 2.8081 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3610 YY= -5.0237 ZZ= 9.3847 XY= 0.0000 XZ= 2.8081 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.5339 YYY= 0.0000 ZZZ= -30.3250 XYY= -2.8999 XXY= 0.0000 XXZ= -20.1390 XZZ= 3.0933 YZZ= 0.0000 YYZ= -21.1943 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.7692 YYYY= -10.9135 ZZZZ= -266.7393 XXXY= 0.0000 XXXZ= -30.0182 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -17.1691 ZZZY= 0.0000 XXYY= -5.6268 XXZZ= -58.2891 YYZZ= -58.6635 XXYZ= 0.0000 YYXZ= -10.1469 ZZXY= 0.0000 N-N= 7.724390475344D+01 E-N=-8.786631065810D+02 KE= 2.393054262335D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.78671 29.12675 2 O -10.87064 15.96747 3 O -5.10109 2.69485 4 O -3.65264 5.09902 5 O -3.58341 5.09882 6 O -3.58337 5.09882 7 O -1.69174 2.93563 8 O -1.13055 7.52824 9 O -1.06218 9.73876 10 O -1.06217 9.73866 11 O -1.04984 4.17720 12 O -1.03284 9.85622 13 O -1.03284 9.85623 14 O -0.96347 2.54789 15 O -0.96303 2.19732 16 O -0.96294 2.27194 17 V -0.61445 0.75653 18 V -0.56403 1.97020 19 V -0.56402 1.97011 20 V -0.41189 0.69867 21 V -0.41188 0.69871 22 V -0.34716 0.88588 23 V -0.28337 0.69304 24 V -0.20159 0.20491 25 V -0.20159 0.20492 26 V -0.18879 0.16380 27 V -0.10965 1.22297 28 V -0.10964 1.22292 29 V 0.04317 2.50011 30 V 0.18740 3.64563 31 V 0.18741 3.65275 32 V 0.18755 3.43077 33 V 0.18755 3.43759 34 V 0.21595 2.62523 35 V 0.25701 2.80943 36 V 0.39174 2.94055 37 V 0.39180 2.93904 38 V 0.41398 3.98994 39 V 1.03263 3.44544 40 V 2.20780 2.15838 Orbital energies and kinetic energies (beta): 1 2 1 O -19.78670 29.12684 2 O -10.86630 15.96935 3 O -5.05325 2.69141 4 O -3.56148 5.09383 5 O -3.55368 5.09848 6 O -3.55367 5.09848 7 O -1.68978 2.93758 8 O -1.06456 2.57308 9 O -1.04661 9.65262 10 O -1.04655 9.65219 11 O -1.00704 9.79824 12 O -1.00704 9.79822 13 O -0.97644 3.37135 14 O -0.96153 2.25484 15 O -0.96153 2.25508 16 V -0.82036 7.61413 17 V -0.60676 0.81652 18 V -0.55738 1.93164 19 V -0.55738 1.93157 20 V -0.40835 0.70970 21 V -0.40835 0.70963 22 V -0.33890 1.02151 23 V -0.28191 0.68797 24 V -0.20067 0.20501 25 V -0.20065 0.20504 26 V -0.18622 0.17233 27 V -0.10663 1.23662 28 V -0.10663 1.23660 29 V 0.05394 2.53695 30 V 0.18896 3.28617 31 V 0.18897 3.28656 32 V 0.19706 3.87517 33 V 0.19707 3.87519 34 V 0.22193 2.49858 35 V 0.26573 3.14272 36 V 0.39233 2.96220 37 V 0.39238 2.96200 38 V 0.44059 4.27245 39 V 1.03723 3.48963 40 V 2.21098 2.16390 Total kinetic energy from orbitals= 2.393054262335D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00000 -0.00166 -0.00059 -0.00055 2 C(13) 0.22902 257.46716 91.87068 85.88180 3 O(17) -0.01417 8.59093 3.06546 2.86563 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -1.716104 -2.031653 3.747757 2 Atom -0.064140 -0.074760 0.138900 3 Atom -0.130834 -0.152500 0.283334 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 1.342936 0.000000 2 Atom 0.000000 0.047624 0.000000 3 Atom 0.000000 0.097182 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -2.0317 -287.645 -102.639 -95.948 0.0000 1.0000 0.0000 1 Cu(63) Bbb -2.0283 -287.175 -102.471 -95.791 0.9740 0.0000 -0.2265 Bcc 4.0600 574.820 205.110 191.739 0.2265 0.0000 0.9740 Baa -0.0748 -10.032 -3.580 -3.346 0.0000 1.0000 0.0000 2 C(13) Bbb -0.0748 -10.031 -3.579 -3.346 0.9760 0.0000 -0.2176 Bcc 0.1495 20.064 7.159 6.692 0.2176 0.0000 0.9760 Baa -0.1525 11.035 3.938 3.681 0.9760 0.0000 -0.2176 3 O(17) Bbb -0.1525 11.035 3.937 3.681 0.0000 1.0000 0.0000 Bcc 0.3050 -22.070 -7.875 -7.362 0.2176 0.0000 0.9760 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 22:51:54 2008, MaxMem= 1468006400 cpu: 1.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Cu1CONBOTp2 Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 Cu 1 S Cor( 3S) 1.99904 2 Cu 1 S Val( 4S) 0.09780 3 Cu 1 S Ryd( 5S) 0.00030 4 Cu 1 px Cor( 3p) 1.99988 5 Cu 1 px Val( 4p) 0.00062 6 Cu 1 px Ryd( 5p) 0.00001 7 Cu 1 py Cor( 3p) 1.99991 8 Cu 1 py Val( 4p) 0.00007 9 Cu 1 py Ryd( 5p) 0.00000 10 Cu 1 pz Cor( 3p) 1.99928 11 Cu 1 pz Val( 4p) 0.01040 12 Cu 1 pz Ryd( 5p) 0.00014 13 Cu 1 dxy Val( 3d) 1.99977 14 Cu 1 dxy Ryd( 4d) 0.00002 15 Cu 1 dxz Val( 3d) 1.88898 16 Cu 1 dxz Ryd( 4d) 0.00030 17 Cu 1 dyz Val( 3d) 1.99600 18 Cu 1 dyz Ryd( 4d) 0.00005 19 Cu 1 dx2y2 Val( 3d) 1.99834 20 Cu 1 dx2y2 Ryd( 4d) 0.00002 21 Cu 1 dz2 Val( 3d) 1.37117 22 Cu 1 dz2 Ryd( 4d) 0.00150 23 C 2 S Cor( 1S) 1.99940 24 C 2 S Val( 2S) 1.31831 25 C 2 S Ryd( 3S) 0.02312 26 C 2 px Val( 2p) 0.63524 27 C 2 px Ryd( 3p) 0.00133 28 C 2 py Val( 2p) 0.61926 29 C 2 py Ryd( 3p) 0.00063 30 C 2 pz Val( 2p) 0.92646 31 C 2 pz Ryd( 3p) 0.01395 32 O 3 S Cor( 1S) 1.99986 33 O 3 S Val( 2S) 1.74978 34 O 3 S Ryd( 3S) 0.00573 35 O 3 px Val( 2p) 1.39337 36 O 3 px Ryd( 3p) 0.00005 37 O 3 py Val( 2p) 1.38427 38 O 3 py Ryd( 3p) 0.00002 39 O 3 pz Val( 2p) 1.56489 40 O 3 pz Ryd( 3p) 0.00073 [ 10 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 1.63640 17.99812 9.36313 0.00235 27.36360 C 2 0.46231 1.99940 3.49926 0.03903 5.53769 O 3 -0.09871 1.99986 6.09231 0.00654 8.09871 ======================================================================= * Total * 2.00000 21.99738 18.95470 0.04792 41.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99738 ( 99.9782% of 12) Valence 18.95470 ( 99.7616% of 19) Natural Minimal Basis 40.95208 ( 99.8831% of 41) Natural Rydberg Basis 0.04792 ( 0.1169% of 41) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.10)3d( 9.25)4p( 0.01) C 2 [core]2S( 1.32)2p( 2.18)3S( 0.02)3p( 0.02) O 3 [core]2S( 1.75)2p( 4.34)3S( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3640 0.0274 2. C 0.3640 0.0000 2.5779 3. O 0.0274 2.5779 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.3914 2. C 2.9419 3. O 2.6053 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3400 0.0026 2. C 0.3400 0.0000 1.4225 3. O 0.0026 1.4225 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.3426 2. C 1.7625 3. O 1.4251 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 -0.0827 0.3453 2. C -0.0827 0.0000 0.9154 3. O 0.3453 0.9154 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.2626 2. C 0.8326 3. O 1.2606 *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 0.99968 -5.09325 2 Cu 1 S Val( 4S) 0.06001 -0.54025 3 Cu 1 S Ryd( 5S) 0.00016 0.27813 4 Cu 1 px Cor( 3p) 0.99995 -3.58665 5 Cu 1 px Val( 4p) 0.00037 -0.41795 6 Cu 1 px Ryd( 5p) 0.00000 -0.17265 7 Cu 1 py Cor( 3p) 0.99996 -3.58320 8 Cu 1 py Val( 4p) 0.00003 -0.42283 9 Cu 1 py Ryd( 5p) 0.00000 -0.18613 10 Cu 1 pz Cor( 3p) 0.99979 -3.64634 11 Cu 1 pz Val( 4p) 0.00632 -0.33305 12 Cu 1 pz Ryd( 5p) 0.00008 0.06427 13 Cu 1 dxy Val( 3d) 0.99989 -1.03422 14 Cu 1 dxy Ryd( 4d) 0.00001 0.19197 15 Cu 1 dxz Val( 3d) 0.99795 -1.06506 16 Cu 1 dxz Ryd( 4d) 0.00013 0.32675 17 Cu 1 dyz Val( 3d) 0.99808 -1.05850 18 Cu 1 dyz Ryd( 4d) 0.00004 0.27073 19 Cu 1 dx2y2 Val( 3d) 0.99989 -1.03429 20 Cu 1 dx2y2 Ryd( 4d) 0.00001 0.19265 21 Cu 1 dz2 Val( 3d) 0.99723 -1.09780 22 Cu 1 dz2 Ryd( 4d) 0.00054 0.60032 23 C 2 S Cor( 1S) 0.99980 -10.79020 24 C 2 S Val( 2S) 0.71899 -0.93172 25 C 2 S Ryd( 3S) 0.01249 0.35191 26 C 2 px Val( 2p) 0.32863 -0.66420 27 C 2 px Ryd( 3p) 0.00066 -0.07764 28 C 2 py Val( 2p) 0.31888 -0.66800 29 C 2 py Ryd( 3p) 0.00030 -0.11332 30 C 2 pz Val( 2p) 0.50819 -0.58880 31 C 2 pz Ryd( 3p) 0.00719 0.54945 32 O 3 S Cor( 1S) 0.99994 -19.53579 33 O 3 S Val( 2S) 0.87490 -1.50191 34 O 3 S Ryd( 3S) 0.00300 1.26251 35 O 3 px Val( 2p) 0.68845 -0.82754 36 O 3 px Ryd( 3p) 0.00003 0.26448 37 O 3 py Val( 2p) 0.68280 -0.82397 38 O 3 py Ryd( 3p) 0.00002 0.26566 39 O 3 pz Val( 2p) 0.79526 -0.89543 40 O 3 pz Ryd( 3p) 0.00037 0.23829 [ 5 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 0.43989 8.99937 5.05977 0.00097 14.06011 C 2 0.10487 0.99980 1.87469 0.02065 2.89513 O 3 -0.04476 0.99994 3.04141 0.00341 4.04476 ======================================================================= * Total * 0.50000 10.99911 9.97587 0.02503 21.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99911 ( 99.9851% of 6) Valence 9.97587 ( 99.7587% of 10) Natural Minimal Basis 20.97497 ( 99.8808% of 21) Natural Rydberg Basis 0.02503 ( 0.1192% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.06)3d( 4.99)4p( 0.01) C 2 [core]2S( 0.72)2p( 1.16)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.87)2p( 2.17) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.0631 0.0030 2. C 0.0631 0.0000 0.6520 3. O 0.0030 0.6520 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.0661 2. C 0.7151 3. O 0.6550 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.1684 0.0011 2. C 0.1684 0.0000 0.7080 3. O 0.0011 0.7080 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.1694 2. C 0.8763 3. O 0.7090 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.0370 0.0535 2. C 0.0370 0.0000 0.4560 3. O 0.0535 0.4560 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.0905 2. C 0.4929 3. O 0.5095 NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.92546 0.07454 6 3 0 7 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 5.00000 Core 5.99910 ( 99.985% of 6) Valence Lewis 9.92635 ( 99.264% of 10) ================== ============================ Total Lewis 20.92546 ( 99.645% of 21) ----------------------------------------------------- Valence non-Lewis 0.06981 ( 0.332% of 21) Rydberg non-Lewis 0.00473 ( 0.023% of 21) ================== ============================ Total non-Lewis 0.07454 ( 0.355% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99997) BD ( 1) C 2 - O 3 ( 31.78%) 0.5637* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0022 -0.0006 0.9742 -0.0298 0.0000 0.0000 -0.2237 0.0071 ( 68.22%) 0.8259* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0040 0.0003 0.9770 -0.0046 0.0000 0.0000 -0.2132 0.0009 2. (0.99997) BD ( 2) C 2 - O 3 ( 31.78%) 0.5637* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0306 0.0000 0.0000 ( 68.22%) 0.8259* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0047 0.0000 0.0000 3. (0.99960) BD ( 3) C 2 - O 3 ( 31.70%) 0.5630* C 2 s( 36.06%)p 1.77( 63.94%) 0.0000 0.5786 0.1606 0.1798 -0.0141 0.0000 0.0000 0.7765 -0.0630 ( 68.30%) 0.8264* O 3 s( 38.75%)p 1.58( 61.25%) 0.0000 0.6205 -0.0493 -0.1645 0.0017 0.0000 0.0000 -0.7651 0.0081 4. (0.99968) CR ( 1)Cu 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 5. (0.99995) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99996) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99979) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 8. (0.99979) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 9. (0.99994) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 10. (1.00000) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9741 -0.0020 0.0000 0.0000 -0.2262 0.0004 0.0000 0.0000 0.0000 0.0000 11. (1.00000) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2204 0.0004 0.0000 0.0000 0.9744 -0.0020 0.0444 -0.0001 12. (0.99934) LP ( 3)Cu 1 s( 0.22%)p 0.02( 0.00%)d99.99( 99.77%) 0.0001 0.0473 0.0000 0.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0045 0.0043 0.0000 0.0000 -0.3900 0.0040 0.0000 0.0000 -0.0464 0.0005 -0.9184 0.0096 13. (0.99802) LP ( 4)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0043 -0.0006 0.0000 0.0000 0.0000 0.2262 -0.0011 0.0000 0.0000 0.9741 -0.0046 0.0000 0.0000 0.0000 0.0000 14. (0.99802) LP ( 5)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0004 0.0000 -0.0001 0.0042 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0002 0.0000 0.0000 0.8939 -0.0042 0.0000 0.0000 0.2199 -0.0010 -0.3907 0.0019 15. (0.06480) LP*( 6)Cu 1 s( 89.15%)p 0.11( 10.17%)d 0.01( 0.68%) 0.0000 0.9442 0.0065 0.0000 0.0718 0.0005 0.0000 0.0000 0.0000 0.0000 0.3108 0.0023 0.0000 0.0000 0.0180 0.0258 0.0000 0.0000 0.0021 0.0030 0.0433 0.0623 16. (0.00035) LP*( 7)Cu 1 s( 37.77%)p 0.38( 14.54%)d 1.26( 47.70%) 0.0000 0.0140 0.6144 0.0000 0.0048 0.0832 0.0000 0.0000 0.0000 0.0000 0.0912 0.3607 0.0000 0.0000 -0.0016 -0.2624 0.0000 0.0000 -0.0002 -0.0303 -0.0042 -0.6381 17. (0.00011) LP*( 8)Cu 1 s( 28.29%)p 0.88( 24.88%)d 1.66( 46.83%) 0.0000 -0.1690 0.5043 0.0000 0.0812 0.0778 0.0000 0.0000 0.0000 0.0000 0.3323 0.3545 0.0000 0.0000 0.0009 0.2707 0.0000 0.0000 0.0001 0.0327 0.0021 0.6277 18. (0.00003) LP*( 9)Cu 1 s( 0.59%)p73.79( 43.33%)d95.52( 56.09%) 19. (0.93589) LP ( 1) C 2 s( 65.53%)p 0.53( 34.47%) 0.0004 0.8081 -0.0474 -0.1288 -0.0161 0.0000 0.0000 -0.5684 -0.0693 20. (0.99554) LP ( 1) O 3 s( 61.53%)p 0.63( 38.47%) -0.0002 0.7840 0.0268 0.1353 0.0029 0.0000 0.0000 0.6051 0.0132 21. (0.00003) RY*( 1)Cu 1 s( 0.00%)p 1.00( 40.66%)d 1.46( 59.34%) 22. (0.00003) RY*( 2)Cu 1 s( 9.61%)p 8.61( 82.73%)d 0.80( 7.66%) 23. (0.00000) RY*( 3)Cu 1 s( 0.15%)p99.99( 58.81%)d99.99( 41.04%) 24. (0.00000) RY*( 4)Cu 1 s( 32.42%)p 2.06( 66.66%)d 0.03( 0.92%) 25. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 1.00( 1.25%)d79.05( 98.75%) 26. (0.00000) RY*( 6)Cu 1 s( 1.80%)p54.35( 97.72%)d 0.27( 0.48%) 27. (0.00000) RY*( 7)Cu 1 s( 0.00%)p 1.00( 58.55%)d 0.71( 41.45%) 28. (0.00000) RY*( 8)Cu 1 s( 0.00%)p 1.00( 1.16%)d85.40( 98.84%) 29. (0.00000) RY*( 9)Cu 1 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 30. (0.00337) RY*( 1) C 2 s( 64.58%)p 0.55( 35.42%) 0.0000 -0.1011 0.7972 -0.0295 -0.1260 0.0000 0.0000 -0.1309 -0.5660 31. (0.00051) RY*( 2) C 2 s( 33.84%)p 1.96( 66.16%) 0.0000 0.0447 0.5800 -0.0186 0.1805 0.0000 0.0000 -0.0818 0.7887 32. (0.00000) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%) 34. (0.00071) RY*( 1) O 3 s( 85.74%)p 0.17( 14.26%) 0.0000 0.0148 0.9258 -0.0110 -0.0708 0.0000 0.0000 -0.0493 -0.3675 35. (0.00007) RY*( 2) O 3 s( 13.96%)p 6.16( 86.04%) 36. (0.00000) RY*( 3) O 3 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*( 4) O 3 s( 0.02%)p99.99( 99.98%) 38. (0.00202) BD*( 1) C 2 - O 3 ( 68.22%) 0.8259* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0022 -0.0006 0.9742 -0.0298 0.0000 0.0000 -0.2237 0.0071 ( 31.78%) -0.5637* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0040 0.0003 0.9770 -0.0046 0.0000 0.0000 -0.2132 0.0009 39. (0.00202) BD*( 2) C 2 - O 3 ( 68.22%) 0.8259* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0306 0.0000 0.0000 ( 31.78%) -0.5637* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0047 0.0000 0.0000 40. (0.00048) BD*( 3) C 2 - O 3 ( 68.30%) 0.8264* C 2 s( 36.06%)p 1.77( 63.94%) 0.0000 0.5786 0.1606 0.1798 -0.0141 0.0000 0.0000 0.7765 -0.0630 ( 31.70%) -0.5630* O 3 s( 38.75%)p 1.58( 61.25%) 0.0000 0.6205 -0.0493 -0.1645 0.0017 0.0000 0.0000 -0.7651 0.0081 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 2 - O 3 12.6 0.0 77.1 180.0 89.7 77.7 180.0 89.7 2. BD ( 2) C 2 - O 3 12.6 0.0 90.0 90.0 90.0 90.0 90.0 90.0 19. LP ( 1) C 2 -- -- 167.2 180.0 -- -- -- -- 20. LP ( 1) O 3 -- -- 12.6 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol (Intermolecular threshold: 0.03 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 15. LP*( 6)Cu 1 / 16. LP*( 7)Cu 1 4.18 1.36 0.373 15. LP*( 6)Cu 1 / 22. RY*( 2)Cu 1 6.82 0.16 0.165 from unit 1 to unit 2 4. CR ( 1)Cu 1 / 30. RY*( 1) C 2 0.10 5.06 0.028 4. CR ( 1)Cu 1 / 40. BD*( 3) C 2 - O 3 0.82 5.24 0.082 5. CR ( 2)Cu 1 / 38. BD*( 1) C 2 - O 3 0.07 3.06 0.018 6. CR ( 3)Cu 1 / 39. BD*( 2) C 2 - O 3 0.07 3.06 0.019 7. CR ( 4)Cu 1 / 40. BD*( 3) C 2 - O 3 0.21 3.79 0.036 12. LP ( 3)Cu 1 / 30. RY*( 1) C 2 0.04 1.07 0.008 12. LP ( 3)Cu 1 / 31. RY*( 2) C 2 0.62 2.04 0.045 12. LP ( 3)Cu 1 / 35. RY*( 2) O 3 0.03 1.54 0.009 12. LP ( 3)Cu 1 / 40. BD*( 3) C 2 - O 3 0.06 1.25 0.011 13. LP ( 4)Cu 1 / 39. BD*( 2) C 2 - O 3 0.67 0.54 0.024 14. LP ( 5)Cu 1 / 38. BD*( 1) C 2 - O 3 0.67 0.54 0.024 15. LP*( 6)Cu 1 / 30. RY*( 1) C 2 0.78 0.41 0.086 15. LP*( 6)Cu 1 / 31. RY*( 2) C 2 1.36 1.38 0.214 15. LP*( 6)Cu 1 / 34. RY*( 1) O 3 0.10 1.51 0.061 15. LP*( 6)Cu 1 / 35. RY*( 2) O 3 0.31 0.88 0.082 15. LP*( 6)Cu 1 / 40. BD*( 3) C 2 - O 3 0.68 0.59 0.099 from unit 2 to unit 1 3. BD ( 3) C 2 - O 3 / 15. LP*( 6)Cu 1 0.40 1.29 0.030 3. BD ( 3) C 2 - O 3 / 16. LP*( 7)Cu 1 0.21 2.65 0.030 3. BD ( 3) C 2 - O 3 / 17. LP*( 8)Cu 1 0.07 1.90 0.014 8. CR ( 1) C 2 / 15. LP*( 6)Cu 1 0.48 10.34 0.092 8. CR ( 1) C 2 / 17. LP*( 8)Cu 1 0.03 10.95 0.023 8. CR ( 1) C 2 / 22. RY*( 2)Cu 1 0.12 10.51 0.045 19. LP ( 1) C 2 / 15. LP*( 6)Cu 1 26.43 0.59 0.157 19. LP ( 1) C 2 / 16. LP*( 7)Cu 1 2.51 1.94 0.091 19. LP ( 1) C 2 / 17. LP*( 8)Cu 1 0.06 1.19 0.011 19. LP ( 1) C 2 / 18. LP*( 9)Cu 1 0.06 1.00 0.010 19. LP ( 1) C 2 / 22. RY*( 2)Cu 1 1.43 0.75 0.043 19. LP ( 1) C 2 / 24. RY*( 4)Cu 1 0.04 0.85 0.008 20. LP ( 1) O 3 / 15. LP*( 6)Cu 1 0.26 0.81 0.019 within unit 2 3. BD ( 3) C 2 - O 3 / 30. RY*( 1) C 2 0.39 1.70 0.033 8. CR ( 1) C 2 / 34. RY*( 1) O 3 0.27 11.85 0.071 8. CR ( 1) C 2 / 35. RY*( 2) O 3 0.35 11.22 0.079 8. CR ( 1) C 2 / 40. BD*( 3) C 2 - O 3 0.36 10.93 0.079 9. CR ( 1) O 3 / 30. RY*( 1) C 2 1.81 19.50 0.237 19. LP ( 1) C 2 / 30. RY*( 1) C 2 0.34 0.99 0.024 19. LP ( 1) C 2 / 31. RY*( 2) C 2 0.90 1.97 0.055 19. LP ( 1) C 2 / 34. RY*( 1) O 3 0.55 2.10 0.044 19. LP ( 1) C 2 / 40. BD*( 3) C 2 - O 3 0.27 1.17 0.023 20. LP ( 1) O 3 / 30. RY*( 1) C 2 3.41 1.21 0.081 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cu) 4. CR ( 1)Cu 1 0.99968 -5.09325 40(r),30(r) 5. CR ( 2)Cu 1 0.99995 -3.58665 38(r) 6. CR ( 3)Cu 1 0.99996 -3.58320 39(r) 7. CR ( 4)Cu 1 0.99979 -3.64634 40(r) 10. LP ( 1)Cu 1 1.00000 -1.03284 11. LP ( 2)Cu 1 1.00000 -1.03284 12. LP ( 3)Cu 1 0.99934 -1.10448 31(r),40(r),30(r),35(r) 13. LP ( 4)Cu 1 0.99802 -1.05991 39(r) 14. LP ( 5)Cu 1 0.99802 -1.05991 38(r) 15. LP*( 6)Cu 1 0.06480 -0.44485 16. LP*( 7)Cu 1 0.00035 0.91342 17. LP*( 8)Cu 1 0.00011 0.16310 18. LP*( 9)Cu 1 0.00003 -0.03389 21. RY*( 1)Cu 1 0.00003 -0.01589 22. RY*( 2)Cu 1 0.00003 -0.28195 23. RY*( 3)Cu 1 0.00000 -0.13309 24. RY*( 4)Cu 1 0.00000 -0.18589 25. RY*( 5)Cu 1 0.00000 0.18079 26. RY*( 6)Cu 1 0.00000 -0.17978 27. RY*( 7)Cu 1 0.00000 -0.13159 28. RY*( 8)Cu 1 0.00000 0.18123 29. RY*( 9)Cu 1 0.00000 -0.17954 ------------------------------- Total Lewis 13.99475 ( 99.5352%) Valence non-Lewis 0.06529 ( 0.4644%) Rydberg non-Lewis 0.00006 ( 0.0005%) ------------------------------- Total unit 1 14.06011 (100.0000%) Charge unit 1 0.43989 Molecular unit 2 (CO) 1. BD ( 1) C 2 - O 3 0.99997 -0.96426 2. BD ( 2) C 2 - O 3 0.99997 -0.96423 3. BD ( 3) C 2 - O 3 0.99960 -1.73537 15(r),30(g),16(r),17(r) 8. CR ( 1) C 2 0.99979 -10.78980 15(r),40(g),35(v),34(v) 22(r),17(r) 9. CR ( 1) O 3 0.99994 -19.53642 30(v) 19. LP ( 1) C 2 0.93589 -1.03121 15(r),16(r),22(r),31(g) 34(v),30(g),40(g),18(r) 17(r),24(r) 20. LP ( 1) O 3 0.99554 -1.25155 30(v),15(r) 30. RY*( 1) C 2 0.00337 -0.03664 31. RY*( 2) C 2 0.00051 0.93643 32. RY*( 3) C 2 0.00000 -0.11743 33. RY*( 4) C 2 0.00000 -0.11742 34. RY*( 1) O 3 0.00071 1.06417 35. RY*( 2) O 3 0.00007 0.43132 36. RY*( 3) O 3 0.00000 0.26519 37. RY*( 4) O 3 0.00000 0.26537 38. BD*( 1) C 2 - O 3 0.00202 -0.52313 39. BD*( 2) C 2 - O 3 0.00202 -0.52315 40. BD*( 3) C 2 - O 3 0.00048 0.14191 ------------------------------- Total Lewis 6.93070 ( 99.8676%) Valence non-Lewis 0.00452 ( 0.0652%) Rydberg non-Lewis 0.00466 ( 0.0672%) ------------------------------- Total unit 2 6.93989 (100.0000%) Charge unit 2 0.06011 Sorting of NBOs: 9 8 4 7 5 6 3 20 12 13 Sorting of NBOs: 14 11 10 19 1 2 39 38 15 22 Sorting of NBOs: 24 26 29 23 27 32 33 30 18 21 Sorting of NBOs: 40 17 25 28 36 37 35 16 31 34 Reordering of NBOs for storage: 9 8 4 7 5 6 3 20 12 13 Reordering of NBOs for storage: 14 11 10 19 1 2 39 38 15 18 Reordering of NBOs for storage: 40 17 16 22 24 26 29 23 27 32 Reordering of NBOs for storage: 33 30 21 25 28 36 37 35 31 34 Labels of output orbitals: CR CR CR CR CR CR BD LP LP LP LP LP LP LP BD BD BD* BD* LP* LP* Labels of output orbitals: BD* LP* LP* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 0.99937 -5.04558 2 Cu 1 S Val( 4S) 0.03779 -0.53206 3 Cu 1 S Ryd( 5S) 0.00013 0.27914 4 Cu 1 px Cor( 3p) 0.99993 -3.55375 5 Cu 1 px Val( 4p) 0.00025 -0.41460 6 Cu 1 px Ryd( 5p) 0.00000 -0.17177 7 Cu 1 py Cor( 3p) 0.99996 -3.55350 8 Cu 1 py Val( 4p) 0.00003 -0.41958 9 Cu 1 py Ryd( 5p) 0.00000 -0.18529 10 Cu 1 pz Cor( 3p) 0.99949 -3.55797 11 Cu 1 pz Val( 4p) 0.00408 -0.32805 12 Cu 1 pz Ryd( 5p) 0.00006 0.06582 13 Cu 1 dxy Val( 3d) 0.99987 -1.00892 14 Cu 1 dxy Ryd( 4d) 0.00001 0.20123 15 Cu 1 dxz Val( 3d) 0.89103 -1.01612 16 Cu 1 dxz Ryd( 4d) 0.00018 0.33502 17 Cu 1 dyz Val( 3d) 0.99792 -1.04221 18 Cu 1 dyz Ryd( 4d) 0.00001 0.27419 19 Cu 1 dx2y2 Val( 3d) 0.99845 -1.00855 20 Cu 1 dx2y2 Ryd( 4d) 0.00002 0.20200 21 Cu 1 dz2 Val( 3d) 0.37394 -0.89081 22 Cu 1 dz2 Ryd( 4d) 0.00097 0.63182 23 C 2 S Cor( 1S) 0.99960 -10.78602 24 C 2 S Val( 2S) 0.59931 -0.90826 25 C 2 S Ryd( 3S) 0.01063 0.35941 26 C 2 px Val( 2p) 0.30661 -0.65036 27 C 2 px Ryd( 3p) 0.00067 -0.07541 28 C 2 py Val( 2p) 0.30038 -0.65468 29 C 2 py Ryd( 3p) 0.00033 -0.11113 30 C 2 pz Val( 2p) 0.41826 -0.56451 31 C 2 pz Ryd( 3p) 0.00676 0.55280 32 O 3 S Cor( 1S) 0.99993 -19.53579 33 O 3 S Val( 2S) 0.87488 -1.50218 34 O 3 S Ryd( 3S) 0.00274 1.26324 35 O 3 px Val( 2p) 0.70492 -0.83158 36 O 3 px Ryd( 3p) 0.00002 0.26413 37 O 3 py Val( 2p) 0.70147 -0.82872 38 O 3 py Ryd( 3p) 0.00001 0.26519 39 O 3 pz Val( 2p) 0.76963 -0.88605 40 O 3 pz Ryd( 3p) 0.00036 0.24028 [ 5 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 1.19651 8.99875 4.30336 0.00138 13.30349 C 2 0.35744 0.99960 1.62457 0.01838 2.64256 O 3 -0.05395 0.99993 3.05090 0.00313 4.05395 ======================================================================= * Total * 1.50000 10.99828 8.97883 0.02289 20.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99828 ( 99.9713% of 6) Valence 8.97883 ( 99.7648% of 9) Natural Minimal Basis 19.97711 ( 99.8855% of 20) Natural Rydberg Basis 0.02289 ( 0.1145% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.04)3d( 4.26) C 2 [core]2S( 0.60)2p( 1.03)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.87)2p( 2.18) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.1995 0.0208 2. C 0.1995 0.0000 0.6399 3. O 0.0208 0.6399 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.2203 2. C 0.8394 3. O 0.6606 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.1716 0.0015 2. C 0.1716 0.0000 0.7145 3. O 0.0015 0.7145 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.1731 2. C 0.8861 3. O 0.7160 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 -0.1197 0.2918 2. C -0.1197 0.0000 0.4594 3. O 0.2918 0.4594 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.1721 2. C 0.3397 3. O 0.7512 NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 19.95407 0.04593 6 4 0 5 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 5.00000 Core 5.99828 ( 99.971% of 6) Valence Lewis 8.95580 ( 99.509% of 9) ================== ============================ Total Lewis 19.95407 ( 99.770% of 20) ----------------------------------------------------- Valence non-Lewis 0.04204 ( 0.210% of 20) Rydberg non-Lewis 0.00389 ( 0.019% of 20) ================== ============================ Total non-Lewis 0.04593 ( 0.230% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.98607) BD ( 1)Cu 1 - C 2 ( 29.52%) 0.5434*Cu 1 s( 13.18%)p 0.11( 1.48%)d 6.47( 85.33%) 0.0000 0.3630 -0.0040 0.0000 0.0274 -0.0006 0.0000 0.0000 0.0000 0.0000 0.1187 -0.0026 0.0000 0.0000 0.3523 0.0225 0.0000 0.0000 0.0407 0.0026 0.8510 0.0543 ( 70.48%) 0.8395* C 2 s( 48.38%)p 1.07( 51.62%) -0.0001 0.6916 -0.0744 -0.1577 -0.0141 0.0000 0.0000 -0.6982 -0.0601 2. (0.99997) BD ( 1) C 2 - O 3 ( 29.92%) 0.5470* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0044 0.0010 0.9758 -0.0325 0.0000 0.0000 -0.2160 0.0070 ( 70.08%) 0.8372* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0024 -0.0002 0.9752 -0.0026 0.0000 0.0000 -0.2215 0.0006 3. (0.99997) BD ( 2) C 2 - O 3 ( 29.92%) 0.5470* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0332 0.0000 0.0000 ( 70.08%) 0.8372* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0027 0.0000 0.0000 4. (0.99501) BD ( 3) C 2 - O 3 ( 32.99%) 0.5744* C 2 s( 53.15%)p 0.88( 46.85%) -0.0001 0.7132 0.1510 0.1438 -0.0167 0.0000 0.0000 0.6647 -0.0756 ( 67.01%) 0.8186* O 3 s( 34.06%)p 1.94( 65.94%) 0.0000 0.5819 -0.0445 -0.1812 0.0009 0.0000 0.0000 -0.7915 0.0038 5. (0.99937) CR ( 1)Cu 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99993) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 7. (0.99996) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99949) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.99960) CR ( 1) C 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.99993) CR ( 1) O 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.00000) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9741 0.0038 0.0000 0.0000 -0.2262 -0.0009 0.0000 0.0000 0.0000 0.0000 12. (1.00000) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2202 -0.0009 0.0000 0.0000 0.9744 0.0038 0.0446 0.0002 13. (0.99782) LP ( 3)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 -0.0001 0.0000 -0.0001 0.0036 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0002 0.0000 0.0000 0.8975 0.0004 0.0000 0.0000 0.2203 0.0001 -0.3820 -0.0002 14. (0.99782) LP ( 4)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0037 -0.0008 0.0000 0.0000 0.0000 0.2262 0.0001 0.0000 0.0000 0.9741 0.0004 0.0000 0.0000 0.0000 0.0000 15. (0.00362) LP*( 5)Cu 1 s( 72.40%)p 0.12( 8.99%)d 0.26( 18.62%) 0.0000 0.8313 -0.1814 0.0000 0.0665 -0.0273 0.0000 0.0000 0.0000 0.0000 0.2658 -0.1185 0.0000 0.0000 -0.1444 0.0788 0.0000 0.0000 -0.0167 0.0091 -0.3489 0.1923 16. (0.00011) LP*( 6)Cu 1 s( 13.60%)p 0.87( 11.82%)d 5.48( 74.58%) 0.0000 -0.1596 0.3325 0.0000 0.0460 0.0642 0.0000 0.0000 0.0000 0.0000 0.1596 0.2941 0.0000 0.0000 -0.0045 0.3374 0.0000 0.0000 -0.0005 0.0402 -0.0109 0.7938 17. (0.00004) LP*( 7)Cu 1 s( 8.43%)p 9.90( 83.43%)d 0.97( 8.14%) 18. (0.00003) LP*( 8)Cu 1 s( 0.05%)p99.99( 63.46%)d99.99( 36.50%) 19. (0.97913) LP ( 1) O 3 s( 66.17%)p 0.51( 33.83%) 0.0000 0.8131 0.0241 0.1269 0.0034 0.0000 0.0000 0.5674 0.0153 20. (0.00003) RY*( 1)Cu 1 s( 0.00%)p 1.00( 63.50%)d 0.57( 36.50%) 21. (0.00000) RY*( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 3)Cu 1 s( 0.17%)p99.99( 99.56%)d 1.58( 0.27%) 23. (0.00000) RY*( 4)Cu 1 s( 3.82%)p23.36( 89.22%)d 1.82( 6.96%) 24. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 1.00( 1.17%)d84.41( 98.83%) 25. (0.00000) RY*( 6)Cu 1 s( 1.37%)p26.00( 35.71%)d45.81( 62.92%) 26. (0.00000) RY*( 7)Cu 1 s( 0.00%)p 1.00( 35.33%)d 1.83( 64.67%) 27. (0.00000) RY*( 8)Cu 1 s( 0.01%)p 1.00( 1.12%)d88.28( 98.87%) 28. (0.00001) RY*( 9)Cu 1 s( 86.98%)p 0.06( 5.20%)d 0.09( 7.82%) 29. (0.00313) RY*( 1) C 2 s( 58.24%)p 0.72( 41.76%) 0.0000 -0.1072 0.7556 -0.0280 -0.1377 0.0000 0.0000 -0.1244 -0.6184 30. (0.00003) RY*( 2) C 2 s( 40.22%)p 1.49( 59.78%) 31. (0.00000) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*( 4) C 2 s( 0.01%)p 1.00( 99.99%) 33. (0.00062) RY*( 1) O 3 s( 89.73%)p 0.11( 10.27%) 0.0000 0.0107 0.9472 -0.0100 -0.0560 0.0000 0.0000 -0.0447 -0.3122 34. (0.00006) RY*( 2) O 3 s( 10.01%)p 8.99( 89.99%) 35. (0.00000) RY*( 3) O 3 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*( 4) O 3 s( 0.03%)p99.99( 99.97%) 37. (0.02003) BD*( 1)Cu 1 - C 2 ( 70.48%) 0.8395*Cu 1 s( 13.18%)p 0.11( 1.48%)d 6.47( 85.33%) 0.0000 0.3630 -0.0040 0.0000 0.0274 -0.0006 0.0000 0.0000 0.0000 0.0000 0.1187 -0.0026 0.0000 0.0000 0.3523 0.0225 0.0000 0.0000 0.0407 0.0026 0.8510 0.0543 ( 29.52%) -0.5434* C 2 s( 48.38%)p 1.07( 51.62%) -0.0001 0.6916 -0.0744 -0.1577 -0.0141 0.0000 0.0000 -0.6982 -0.0601 38. (0.00222) BD*( 1) C 2 - O 3 ( 70.08%) 0.8372* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0044 0.0010 0.9758 -0.0325 0.0000 0.0000 -0.2160 0.0070 ( 29.92%) -0.5470* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0024 -0.0002 0.9752 -0.0026 0.0000 0.0000 -0.2215 0.0006 39. (0.00222) BD*( 2) C 2 - O 3 ( 70.08%) 0.8372* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0332 0.0000 0.0000 ( 29.92%) -0.5470* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0027 0.0000 0.0000 40. (0.01377) BD*( 3) C 2 - O 3 ( 67.01%) 0.8186* C 2 s( 53.15%)p 0.88( 46.85%) -0.0001 0.7132 0.1510 0.1438 -0.0167 0.0000 0.0000 0.6647 -0.0756 ( 32.99%) -0.5744* O 3 s( 34.06%)p 1.94( 65.94%) 0.0000 0.5819 -0.0445 -0.1812 0.0009 0.0000 0.0000 -0.7915 0.0038 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) C 2 - O 3 12.6 0.0 102.5 0.0 89.9 102.8 0.0 89.8 3. BD ( 2) C 2 - O 3 12.6 0.0 90.0 90.0 90.0 90.0 90.0 90.0 19. LP ( 1) O 3 -- -- 12.6 0.0 -- -- -- -- The molecular units found in the alpha and beta manifolds are inequivalent. For labelling purposes, the molecular units of the beta system will be used. Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cu 1 - C 2 / 29. RY*( 1) C 2 0.37 1.00 0.024 1. BD ( 1)Cu 1 - C 2 / 33. RY*( 1) O 3 1.74 2.15 0.078 1. BD ( 1)Cu 1 - C 2 / 40. BD*( 3) C 2 - O 3 9.86 1.15 0.134 4. BD ( 3) C 2 - O 3 / 15. LP*( 5)Cu 1 0.98 1.51 0.049 4. BD ( 3) C 2 - O 3 / 29. RY*( 1) C 2 0.49 1.68 0.036 5. CR ( 1)Cu 1 / 37. BD*( 1)Cu 1 - C 2 0.91 4.35 0.080 5. CR ( 1)Cu 1 / 40. BD*( 3) C 2 - O 3 0.43 5.16 0.060 8. CR ( 4)Cu 1 / 37. BD*( 1)Cu 1 - C 2 0.78 2.86 0.060 9. CR ( 1) C 2 / 34. RY*( 2) O 3 0.38 11.17 0.082 9. CR ( 1) C 2 / 37. BD*( 1)Cu 1 - C 2 2.31 10.09 0.195 10. CR ( 1) O 3 / 29. RY*( 1) C 2 1.87 19.50 0.241 13. LP ( 3)Cu 1 / 38. BD*( 1) C 2 - O 3 0.71 0.53 0.025 14. LP ( 4)Cu 1 / 39. BD*( 2) C 2 - O 3 0.71 0.53 0.025 19. LP ( 1) O 3 / 29. RY*( 1) C 2 3.07 1.24 0.079 19. LP ( 1) O 3 / 37. BD*( 1)Cu 1 - C 2 2.50 0.58 0.048 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 0.98607 -1.03588 40(g),33(v),29(g) 2. BD ( 1) C 2 - O 3 0.99997 -0.96287 3. BD ( 2) C 2 - O 3 0.99997 -0.96286 4. BD ( 3) C 2 - O 3 0.99501 -1.71866 15(v),29(g) 5. CR ( 1)Cu 1 0.99937 -5.04558 37(g),40(v) 6. CR ( 2)Cu 1 0.99993 -3.55375 7. CR ( 3)Cu 1 0.99996 -3.55350 8. CR ( 4)Cu 1 0.99949 -3.55797 37(g) 9. CR ( 1) C 2 0.99960 -10.78615 37(g),34(v) 10. CR ( 1) O 3 0.99993 -19.53578 29(v) 11. LP ( 1)Cu 1 1.00000 -1.00704 12. LP ( 2)Cu 1 1.00000 -1.00704 13. LP ( 3)Cu 1 0.99782 -1.04415 38(v) 14. LP ( 4)Cu 1 0.99782 -1.04410 39(v) 15. LP*( 5)Cu 1 0.00362 -0.21102 16. LP*( 6)Cu 1 0.00011 0.32123 17. LP*( 7)Cu 1 0.00004 -0.27162 18. LP*( 8)Cu 1 0.00003 -0.16938 19. LP ( 1) O 3 0.97913 -1.27697 29(v),37(v) 20. RY*( 1)Cu 1 0.00003 -0.17035 21. RY*( 2)Cu 1 0.00000 -0.18483 22. RY*( 3)Cu 1 0.00000 -0.17310 23. RY*( 4)Cu 1 0.00000 0.06060 24. RY*( 5)Cu 1 0.00000 0.19178 25. RY*( 6)Cu 1 0.00000 0.04092 26. RY*( 7)Cu 1 0.00000 0.03398 27. RY*( 8)Cu 1 0.00000 0.19201 28. RY*( 9)Cu 1 0.00001 0.20566 29. RY*( 1) C 2 0.00313 -0.03536 30. RY*( 2) C 2 0.00003 0.94611 31. RY*( 3) C 2 0.00000 -0.11576 32. RY*( 4) C 2 0.00000 -0.11573 33. RY*( 1) O 3 0.00062 1.11343 34. RY*( 2) O 3 0.00006 0.38634 35. RY*( 3) O 3 0.00000 0.26494 36. RY*( 4) O 3 0.00000 0.26519 37. BD*( 1)Cu 1 - C 2 0.02003 -0.69493 38. BD*( 1) C 2 - O 3 0.00222 -0.51565 39. BD*( 2) C 2 - O 3 0.00222 -0.51565 40. BD*( 3) C 2 - O 3 0.01377 0.11435 ------------------------------- Total Lewis 19.95407 ( 99.7704%) Valence non-Lewis 0.04204 ( 0.2102%) Rydberg non-Lewis 0.00389 ( 0.0194%) ------------------------------- Total unit 1 20.00000 (100.0000%) Charge unit 1 1.50000 Sorting of NBOs: 10 9 5 8 6 7 4 19 13 14 Sorting of NBOs: 1 11 12 2 3 37 39 38 17 15 Sorting of NBOs: 21 22 20 18 31 32 29 26 25 23 Sorting of NBOs: 40 24 27 28 35 36 16 34 30 33 Reordering of NBOs for storage: 10 9 5 8 6 7 4 19 13 14 Reordering of NBOs for storage: 1 11 12 2 3 37 39 38 17 15 Reordering of NBOs for storage: 18 40 16 21 22 20 31 32 29 26 Reordering of NBOs for storage: 25 23 24 27 28 35 36 34 30 33 Labels of output orbitals: CR CR CR CR CR CR BD LP LP LP BD LP LP BD BD BD* BD* BD* LP* LP* Labels of output orbitals: LP* BD* LP* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Tue Jun 3 22:52:02 2008, MaxMem= 1468006400 cpu: 8.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1086. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jun 3 22:52:04 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 3 22:52:04 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/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. Leave Link 703 at Tue Jun 3 22:52:06 2008, MaxMem= 1468006400 cpu: 3.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-4.25187888D-02-4.04863579D-13 1.74596427D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000697638 0.000000000 0.002592320 2 6 -0.001524617 0.000000000 -0.005193659 3 8 0.000826979 0.000000000 0.002601338 ------------------------------------------------------------------- Cartesian Forces: Max 0.005193659 RMS 0.002209983 Leave Link 716 at Tue Jun 3 22:52:06 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002719108 RMS 0.002221917 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.12967 R2 0.00000 1.41569 A1 0.00000 0.00000 0.25000 Eigenvalues --- 0.12967 0.25000 1.41569 RFO step: Lambda=-6.15860400D-05. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00940162 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84610 -0.00268 0.00000 -0.02068 -0.02068 3.82542 R2 2.15494 0.00272 0.00000 0.00192 0.00192 2.15686 A1 3.13310 0.00047 0.00000 0.00187 0.00187 3.13497 Item Value Threshold Converged? Maximum Force 0.002719 0.000002 NO RMS Force 0.002222 0.000001 NO Maximum Displacement 0.012669 0.000006 NO RMS Displacement 0.009402 0.000004 NO Predicted change in Energy=-3.080642D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 3 22:52:07 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.135272 0.000000 -0.076894 2 6 0 0.321310 0.000000 1.895270 3 8 0 0.571369 0.000000 3.008902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.024326 0.000000 3 O 3.165672 1.141362 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2+,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):2399349.0728873 3.4211043 3.4210994 Leave Link 202 at Tue Jun 3 22:52:07 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 77.4636703575 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= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 22:52:07 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/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= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Tue Jun 3 22:52:08 2008, MaxMem= 1468006400 cpu: 1.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 22:52:08 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.8212 Leave Link 401 at Tue Jun 3 22:52:09 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 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. Cycle 1 Pass 1 IDiag 1: E= -308.391637764243 DIIS: error= 6.11D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.391637764243 IErMin= 1 ErrMin= 6.11D-02 ErrMax= 6.11D-02 EMaxC= 1.00D-01 BMatC= 6.74D-01 BMatP= 6.74D-01 IDIUse=3 WtCom= 3.89D-01 WtEn= 6.11D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.447 Goal= None Shift= 0.000 Gap= 0.251 Goal= None Shift= 0.000 GapD= 0.251 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.31D-02 MaxDP=1.51D-01 OVMax= 2.26D-01 Cycle 2 Pass 1 IDiag 1: E= -308.415294580692 Delta-E= -0.023656816449 Rises=F Damp=T DIIS: error= 4.72D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -308.415294580692 IErMin= 2 ErrMin= 4.72D-02 ErrMax= 4.72D-02 EMaxC= 1.00D-01 BMatC= 3.80D-01 BMatP= 6.74D-01 IDIUse=3 WtCom= 5.28D-01 WtEn= 4.72D-01 Coeff-Com: -0.271D+01 0.371D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.143D+01 0.243D+01 Gap= 0.364 Goal= None Shift= 0.000 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=9.41D-03 MaxDP=1.05D-01 DE=-2.37D-02 OVMax= 1.66D-01 Cycle 3 Pass 1 IDiag 1: E= -308.475595338132 Delta-E= -0.060300757440 Rises=F Damp=F DIIS: error= 2.37D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -308.475595338132 IErMin= 3 ErrMin= 2.37D-02 ErrMax= 2.37D-02 EMaxC= 1.00D-01 BMatC= 6.65D-02 BMatP= 3.80D-01 IDIUse=3 WtCom= 7.63D-01 WtEn= 2.37D-01 Coeff-Com: -0.164D+01 0.218D+01 0.456D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.125D+01 0.167D+01 0.585D+00 Gap= 0.365 Goal= None Shift= 0.000 Gap= 0.186 Goal= None Shift= 0.000 RMSDP=3.06D-03 MaxDP=6.08D-02 DE=-6.03D-02 OVMax= 9.25D-02 Cycle 4 Pass 1 IDiag 1: E= -308.484674912177 Delta-E= -0.009079574045 Rises=F Damp=F DIIS: error= 9.54D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -308.484674912177 IErMin= 4 ErrMin= 9.54D-03 ErrMax= 9.54D-03 EMaxC= 1.00D-01 BMatC= 1.98D-02 BMatP= 6.65D-02 IDIUse=3 WtCom= 9.05D-01 WtEn= 9.54D-02 Coeff-Com: -0.640D+00 0.847D+00 0.373D+00 0.420D+00 Coeff-En: 0.000D+00 0.000D+00 0.275D+00 0.725D+00 Coeff: -0.579D+00 0.766D+00 0.364D+00 0.449D+00 Gap= 0.351 Goal= None Shift= 0.000 Gap= 0.139 Goal= None Shift= 0.000 RMSDP=1.41D-03 MaxDP=2.17D-02 DE=-9.08D-03 OVMax= 2.97D-02 Cycle 5 Pass 1 IDiag 1: E= -308.487650082131 Delta-E= -0.002975169953 Rises=F Damp=F DIIS: error= 5.80D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.487650082131 IErMin= 5 ErrMin= 5.80D-03 ErrMax= 5.80D-03 EMaxC= 1.00D-01 BMatC= 4.37D-03 BMatP= 1.98D-02 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.80D-02 Coeff-Com: -0.211D+00 0.276D+00 0.191D+00 0.373D+00 0.371D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.221D+00 0.779D+00 Coeff: -0.199D+00 0.260D+00 0.180D+00 0.364D+00 0.394D+00 Gap= 0.352 Goal= None Shift= 0.000 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=5.95D-04 MaxDP=9.50D-03 DE=-2.98D-03 OVMax= 1.19D-02 Cycle 6 Pass 1 IDiag 1: E= -308.488471226005 Delta-E= -0.000821143875 Rises=F Damp=F DIIS: error= 1.64D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.488471226005 IErMin= 6 ErrMin= 1.64D-03 ErrMax= 1.64D-03 EMaxC= 1.00D-01 BMatC= 3.26D-04 BMatP= 4.37D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.64D-02 Coeff-Com: 0.798D-01-0.105D+00-0.105D+00-0.525D-01 0.203D+00 0.981D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.209D-01 0.979D+00 Coeff: 0.785D-01-0.104D+00-0.104D+00-0.516D-01 0.200D+00 0.981D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.96D-04 MaxDP=2.32D-03 DE=-8.21D-04 OVMax= 3.53D-03 Cycle 7 Pass 1 IDiag 1: E= -308.488547949616 Delta-E= -0.000076723610 Rises=F Damp=F DIIS: error= 2.12D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.488547949616 IErMin= 7 ErrMin= 2.12D-04 ErrMax= 2.12D-04 EMaxC= 1.00D-01 BMatC= 3.76D-06 BMatP= 3.26D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 Coeff-Com: -0.777D-02 0.103D-01 0.146D-01-0.534D-02-0.920D-01-0.304D+00 Coeff-Com: 0.138D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.775D-02 0.103D-01 0.146D-01-0.533D-02-0.918D-01-0.304D+00 Coeff: 0.138D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.36D-05 MaxDP=1.31D-03 DE=-7.67D-05 OVMax= 1.77D-03 Cycle 8 Pass 1 IDiag 1: E= -308.488552931202 Delta-E= -0.000004981586 Rises=F Damp=F DIIS: error= 7.82D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.488552931202 IErMin= 8 ErrMin= 7.82D-05 ErrMax= 7.82D-05 EMaxC= 1.00D-01 BMatC= 6.55D-07 BMatP= 3.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.787D-02 0.103D-01-0.548D-03 0.818D-02 0.502D-01 0.941D-01 Coeff-Com: -0.106D+01 0.190D+01 Coeff: -0.787D-02 0.103D-01-0.548D-03 0.818D-02 0.502D-01 0.941D-01 Coeff: -0.106D+01 0.190D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=4.82D-05 MaxDP=9.23D-04 DE=-4.98D-06 OVMax= 1.12D-03 Cycle 9 Pass 1 IDiag 1: E= -308.488554017031 Delta-E= -0.000001085830 Rises=F Damp=F DIIS: error= 4.55D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.488554017031 IErMin= 9 ErrMin= 4.55D-05 ErrMax= 4.55D-05 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 6.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-02-0.409D-02 0.121D-02 0.204D-02 0.868D-03 0.260D-01 Coeff-Com: -0.269D-01-0.238D+00 0.124D+01 Coeff: 0.308D-02-0.409D-02 0.121D-02 0.204D-02 0.868D-03 0.260D-01 Coeff: -0.269D-01-0.238D+00 0.124D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=2.10D-04 DE=-1.09D-06 OVMax= 2.51D-04 Cycle 10 Pass 1 IDiag 1: E= -308.488554110623 Delta-E= -0.000000093592 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.488554110623 IErMin=10 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 2.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-03 0.152D-03 0.246D-03-0.586D-03-0.188D-02-0.851D-02 Coeff-Com: 0.287D-01 0.280D-02-0.339D+00 0.132D+01 Coeff: -0.114D-03 0.152D-03 0.246D-03-0.586D-03-0.188D-02-0.851D-02 Coeff: 0.287D-01 0.280D-02-0.339D+00 0.132D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=3.55D-05 DE=-9.36D-08 OVMax= 5.58D-05 Cycle 11 Pass 1 IDiag 1: E= -308.488554115899 Delta-E= -0.000000005276 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -308.488554115899 IErMin=11 ErrMin= 2.12D-06 ErrMax= 2.12D-06 EMaxC= 1.00D-01 BMatC= 3.67D-10 BMatP= 1.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-04 0.381D-04 0.114D-04 0.134D-03 0.233D-03 0.935D-03 Coeff-Com: -0.527D-02 0.762D-02 0.311D-01-0.264D+00 0.123D+01 Coeff: -0.288D-04 0.381D-04 0.114D-04 0.134D-03 0.233D-03 0.935D-03 Coeff: -0.527D-02 0.762D-02 0.311D-01-0.264D+00 0.123D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=9.19D-07 MaxDP=2.11D-05 DE=-5.28D-09 OVMax= 3.93D-05 Cycle 12 Pass 1 IDiag 1: E= -308.488554116499 Delta-E= -0.000000000600 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -308.488554116499 IErMin=12 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 9.15D-11 BMatP= 3.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-03-0.155D-03-0.164D-03-0.195D-03 0.897D-04 0.596D-03 Coeff-Com: 0.546D-02-0.254D-01 0.434D-01 0.251D+00-0.338D+01 0.410D+01 Coeff: 0.117D-03-0.155D-03-0.164D-03-0.195D-03 0.897D-04 0.596D-03 Coeff: 0.546D-02-0.254D-01 0.434D-01 0.251D+00-0.338D+01 0.410D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=6.28D-05 DE=-6.00D-10 OVMax= 1.20D-04 Cycle 13 Pass 1 IDiag 1: E= -308.488554117577 Delta-E= -0.000000001078 Rises=F Damp=F DIIS: error= 7.50D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -308.488554117577 IErMin=13 ErrMin= 7.50D-07 ErrMax= 7.50D-07 EMaxC= 1.00D-01 BMatC= 2.05D-11 BMatP= 9.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-04 0.200D-04 0.368D-04-0.171D-04-0.184D-03-0.745D-03 Coeff-Com: 0.655D-03 0.339D-02-0.291D-01 0.880D-01 0.101D+00-0.937D+00 Coeff-Com: 0.177D+01 Coeff: -0.151D-04 0.200D-04 0.368D-04-0.171D-04-0.184D-03-0.745D-03 Coeff: 0.655D-03 0.339D-02-0.291D-01 0.880D-01 0.101D+00-0.937D+00 Coeff: 0.177D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=4.68D-05 DE=-1.08D-09 OVMax= 8.46D-05 Cycle 14 Pass 1 IDiag 1: E= -308.488554117811 Delta-E= -0.000000000234 Rises=F Damp=F DIIS: error= 3.26D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -308.488554117811 IErMin=14 ErrMin= 3.26D-08 ErrMax= 3.26D-08 EMaxC= 1.00D-01 BMatC= 1.22D-13 BMatP= 2.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.788D-06 0.106D-05-0.171D-05 0.351D-05 0.155D-04 0.588D-04 Coeff-Com: -0.235D-04-0.200D-03 0.218D-02-0.144D-01 0.530D-01 0.123D-01 Coeff-Com: -0.166D+00 0.111D+01 Coeff: -0.788D-06 0.106D-05-0.171D-05 0.351D-05 0.155D-04 0.588D-04 Coeff: -0.235D-04-0.200D-03 0.218D-02-0.144D-01 0.530D-01 0.123D-01 Coeff: -0.166D+00 0.111D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=5.04D-08 MaxDP=1.20D-06 DE=-2.34D-10 OVMax= 2.15D-06 Cycle 15 Pass 1 IDiag 1: E= -308.488554117811 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.31D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -308.488554117811 IErMin=15 ErrMin= 3.31D-09 ErrMax= 3.31D-09 EMaxC= 1.00D-01 BMatC= 1.85D-15 BMatP= 1.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-08-0.477D-08-0.530D-07 0.492D-06 0.208D-05 0.693D-05 Coeff-Com: -0.169D-04-0.170D-04 0.286D-03-0.119D-02 0.989D-03 0.841D-02 Coeff-Com: -0.196D-01-0.255D-01 0.104D+01 Coeff: 0.204D-08-0.477D-08-0.530D-07 0.492D-06 0.208D-05 0.693D-05 Coeff: -0.169D-04-0.170D-04 0.286D-03-0.119D-02 0.989D-03 0.841D-02 Coeff: -0.196D-01-0.255D-01 0.104D+01 Gap= 0.349 Goal= None Shift= 0.000 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=2.00D-09 MaxDP=2.92D-08 DE=-1.71D-13 OVMax= 5.21D-08 SCF Done: E(UB+HF-LYP) = -308.488554118 A.U. after 15 cycles Convg = 0.2003D-08 -V/T = 2.2891 S**2 = 0.7518 KE= 2.392976547724D+02 PE=-8.790693036463D+02 EE= 2.538194243986D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7518, after 0.7500 Leave Link 502 at Tue Jun 3 22:52:11 2008, MaxMem= 1468006400 cpu: 6.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jun 3 22:52:12 2008, MaxMem= 1468006400 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 3 22:52:12 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/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. Leave Link 703 at Tue Jun 3 22:52:14 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.81922828D-02-8.53697231D-13 1.76224756D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000268768 0.000000000 0.000913263 2 6 -0.000455620 0.000000000 -0.000882019 3 8 0.000186852 0.000000000 -0.000031244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913263 RMS 0.000462808 Leave Link 716 at Tue Jun 3 22:52:14 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000950400 RMS 0.000583987 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.34D+00 RLast= 2.09D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.08559 R2 0.00472 1.47340 A1 0.01526 -0.01267 0.24681 Eigenvalues --- 0.08413 0.24812 1.47354 RFO step: Lambda=-1.54434489D-06. Quartic linear search produced a step of 0.47431. Iteration 1 RMS(Cart)= 0.00536317 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82542 -0.00095 -0.00981 -0.00125 -0.01106 3.81436 R2 2.15686 0.00001 0.00091 -0.00085 0.00006 2.15692 A1 3.13497 0.00035 0.00089 0.00119 0.00208 3.13704 Item Value Threshold Converged? Maximum Force 0.000950 0.000002 NO RMS Force 0.000584 0.000001 NO Maximum Displacement 0.007010 0.000006 NO RMS Displacement 0.005364 0.000004 NO Predicted change in Energy=-5.816113D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 3 22:52:14 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.134054 0.000000 -0.073185 2 6 0 0.319909 0.000000 1.893578 3 8 0 0.571552 0.000000 3.006885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.018474 0.000000 3 O 3.159859 1.141393 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2+,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):5097745.3456853 3.4351333 3.4351310 Leave Link 202 at Tue Jun 3 22:52:15 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 77.5962171981 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= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 22:52:15 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/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= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Tue Jun 3 22:52:15 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 22:52:16 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7518 Leave Link 401 at Tue Jun 3 22:52:16 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 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. Cycle 1 Pass 1 IDiag 1: E= -308.488556343674 DIIS: error= 1.91D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.488556343674 IErMin= 1 ErrMin= 1.91D-04 ErrMax= 1.91D-04 EMaxC= 1.00D-01 BMatC= 8.55D-06 BMatP= 8.55D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.88D-05 MaxDP=1.06D-03 OVMax= 1.19D-03 Cycle 2 Pass 1 IDiag 1: E= -308.488557145486 Delta-E= -0.000000801811 Rises=F Damp=F DIIS: error= 2.87D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -308.488557145486 IErMin= 1 ErrMin= 1.91D-04 ErrMax= 2.87D-04 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 8.55D-06 IDIUse=3 WtCom= 3.71D-01 WtEn= 6.29D-01 Coeff-Com: 0.579D+00 0.421D+00 Coeff-En: 0.387D+00 0.613D+00 Coeff: 0.458D+00 0.542D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.95D-05 MaxDP=8.59D-04 DE=-8.02D-07 OVMax= 1.06D-03 Cycle 3 Pass 1 IDiag 1: E= -308.488556446133 Delta-E= 0.000000699353 Rises=F Damp=F DIIS: error= 3.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -308.488557145486 IErMin= 1 ErrMin= 1.91D-04 ErrMax= 3.50D-04 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 8.55D-06 IDIUse=3 WtCom= 3.48D-01 WtEn= 6.52D-01 Coeff-Com: 0.127D-01 0.533D+00 0.454D+00 Coeff-En: 0.000D+00 0.539D+00 0.461D+00 Coeff: 0.444D-02 0.537D+00 0.459D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.11D-05 MaxDP=5.42D-04 DE= 6.99D-07 OVMax= 6.24D-04 Cycle 4 Pass 1 IDiag 1: E= -308.488559774320 Delta-E= -0.000003328188 Rises=F Damp=F DIIS: error= 6.71D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -308.488559774320 IErMin= 4 ErrMin= 6.71D-05 ErrMax= 6.71D-05 EMaxC= 1.00D-01 BMatC= 6.32D-07 BMatP= 8.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-01 0.355D+00 0.311D+00 0.350D+00 Coeff: -0.153D-01 0.355D+00 0.311D+00 0.350D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.95D-06 MaxDP=2.23D-04 DE=-3.33D-06 OVMax= 3.47D-04 Cycle 5 Pass 1 IDiag 1: E= -308.488559913397 Delta-E= -0.000000139077 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.488559913397 IErMin= 5 ErrMin= 1.52D-05 ErrMax= 1.52D-05 EMaxC= 1.00D-01 BMatC= 2.96D-08 BMatP= 6.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.118D+00 0.992D-01 0.194D+00 0.603D+00 Coeff: -0.141D-01 0.118D+00 0.992D-01 0.194D+00 0.603D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=4.78D-05 DE=-1.39D-07 OVMax= 7.43D-05 Cycle 6 Pass 1 IDiag 1: E= -308.488559923043 Delta-E= -0.000000009646 Rises=F Damp=F DIIS: error= 7.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.488559923043 IErMin= 6 ErrMin= 7.07D-06 ErrMax= 7.07D-06 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 2.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-02-0.340D-01-0.275D-01-0.200D-01-0.832D-01 0.116D+01 Coeff: 0.265D-02-0.340D-01-0.275D-01-0.200D-01-0.832D-01 0.116D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=6.49D-05 DE=-9.65D-09 OVMax= 1.21D-04 Cycle 7 Pass 1 IDiag 1: E= -308.488559928822 Delta-E= -0.000000005778 Rises=F Damp=F DIIS: error= 5.95D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.488559928822 IErMin= 7 ErrMin= 5.95D-06 ErrMax= 5.95D-06 EMaxC= 1.00D-01 BMatC= 9.71D-10 BMatP= 1.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-03 0.126D-01 0.108D-01-0.327D-01-0.961D-01-0.206D+01 Coeff-Com: 0.316D+01 Coeff: 0.356D-03 0.126D-01 0.108D-01-0.327D-01-0.961D-01-0.206D+01 Coeff: 0.316D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.33D-06 MaxDP=1.75D-04 DE=-5.78D-09 OVMax= 3.20D-04 Cycle 8 Pass 1 IDiag 1: E= -308.488559939233 Delta-E= -0.000000010411 Rises=F Damp=F DIIS: error= 3.15D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.488559939233 IErMin= 8 ErrMin= 3.15D-06 ErrMax= 3.15D-06 EMaxC= 1.00D-01 BMatC= 3.04D-10 BMatP= 9.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-02 0.193D-01 0.138D-01 0.244D-01 0.127D+00 0.149D+00 Coeff-Com: -0.148D+01 0.214D+01 Coeff: -0.187D-02 0.193D-01 0.138D-01 0.244D-01 0.127D+00 0.149D+00 Coeff: -0.148D+01 0.214D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.17D-06 MaxDP=1.67D-04 DE=-1.04D-08 OVMax= 3.13D-04 Cycle 9 Pass 1 IDiag 1: E= -308.488559943265 Delta-E= -0.000000004033 Rises=F Damp=F DIIS: error= 6.15D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.488559943265 IErMin= 9 ErrMin= 6.15D-07 ErrMax= 6.15D-07 EMaxC= 1.00D-01 BMatC= 5.38D-11 BMatP= 3.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-03-0.476D-02-0.446D-02-0.825D-02-0.687D-03 0.220D+00 Coeff-Com: -0.120D+00-0.364D+00 0.128D+01 Coeff: 0.303D-03-0.476D-02-0.446D-02-0.825D-02-0.687D-03 0.220D+00 Coeff: -0.120D+00-0.364D+00 0.128D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.54D-07 MaxDP=2.24D-05 DE=-4.03D-09 OVMax= 4.16D-05 Cycle 10 Pass 1 IDiag 1: E= -308.488559943369 Delta-E= -0.000000000103 Rises=F Damp=F DIIS: error= 2.08D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.488559943369 IErMin=10 ErrMin= 2.08D-07 ErrMax= 2.08D-07 EMaxC= 1.00D-01 BMatC= 7.12D-12 BMatP= 5.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-03-0.643D-03-0.343D-03-0.276D-02-0.128D-01-0.105D+00 Coeff-Com: 0.247D+00-0.149D+00-0.528D+00 0.155D+01 Coeff: 0.135D-03-0.643D-03-0.343D-03-0.276D-02-0.128D-01-0.105D+00 Coeff: 0.247D+00-0.149D+00-0.528D+00 0.155D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=4.05D-06 DE=-1.03D-10 OVMax= 7.15D-06 Cycle 11 Pass 1 IDiag 1: E= -308.488559943380 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 7.03D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -308.488559943380 IErMin=11 ErrMin= 7.03D-08 ErrMax= 7.03D-08 EMaxC= 1.00D-01 BMatC= 7.00D-13 BMatP= 7.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-03 0.145D-02 0.127D-02 0.366D-02 0.525D-02-0.109D-01 Coeff-Com: -0.683D-01 0.138D+00-0.855D-01-0.543D+00 0.156D+01 Coeff: -0.124D-03 0.145D-02 0.127D-02 0.366D-02 0.525D-02-0.109D-01 Coeff: -0.683D-01 0.138D+00-0.855D-01-0.543D+00 0.156D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.05D-08 MaxDP=1.42D-06 DE=-1.13D-11 OVMax= 2.62D-06 Cycle 12 Pass 1 IDiag 1: E= -308.488559943381 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.38D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -308.488559943381 IErMin=12 ErrMin= 4.38D-08 ErrMax= 4.38D-08 EMaxC= 1.00D-01 BMatC= 1.86D-13 BMatP= 7.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-04-0.270D-03-0.185D-03-0.882D-04-0.854D-03 0.922D-02 Coeff-Com: -0.472D-02-0.146D-01 0.598D-01-0.172D-01-0.323D+00 0.129D+01 Coeff: 0.117D-04-0.270D-03-0.185D-03-0.882D-04-0.854D-03 0.922D-02 Coeff: -0.472D-02-0.146D-01 0.598D-01-0.172D-01-0.323D+00 0.129D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=2.42D-07 DE=-1.48D-12 OVMax= 3.70D-07 Cycle 13 Pass 1 IDiag 1: E= -308.488559943382 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.96D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -308.488559943382 IErMin=13 ErrMin= 8.96D-09 ErrMax= 8.96D-09 EMaxC= 1.00D-01 BMatC= 7.23D-15 BMatP= 1.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.788D-06 0.124D-04 0.836D-05 0.155D-04-0.919D-04-0.134D-02 Coeff-Com: 0.239D-02-0.465D-03-0.977D-02 0.203D-01 0.157D-01-0.263D+00 Coeff-Com: 0.124D+01 Coeff: 0.788D-06 0.124D-04 0.836D-05 0.155D-04-0.919D-04-0.134D-02 Coeff: 0.239D-02-0.465D-03-0.977D-02 0.203D-01 0.157D-01-0.263D+00 Coeff: 0.124D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.29D-09 MaxDP=1.60D-08 DE=-1.14D-13 OVMax= 2.27D-08 SCF Done: E(UB+HF-LYP) = -308.488559943 A.U. after 13 cycles Convg = 0.1293D-08 -V/T = 2.2892 S**2 = 0.7518 KE= 2.392957018997D+02 PE=-8.793169889153D+02 EE= 2.539365098742D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7518, after 0.7500 Leave Link 502 at Tue Jun 3 22:52:18 2008, MaxMem= 1468006400 cpu: 5.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jun 3 22:52:19 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 3 22:52:19 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/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. Leave Link 703 at Tue Jun 3 22:52:21 2008, MaxMem= 1468006400 cpu: 3.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.54516520D-02-2.96925558D-13 1.77132721D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000016528 0.000000000 -0.000010383 2 6 -0.000095428 0.000000000 0.000256636 3 8 0.000078900 0.000000000 -0.000246254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256636 RMS 0.000125705 Leave Link 716 at Tue Jun 3 22:52:21 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000222732 RMS 0.000178809 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.00D+00 RLast= 1.13D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.09264 R2 -0.01653 1.49094 A1 0.03309 -0.01748 0.23986 Eigenvalues --- 0.08543 0.24661 1.49139 RFO step: Lambda=-2.16724468D-07. Quartic linear search produced a step of 0.03288. Iteration 1 RMS(Cart)= 0.00061821 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81436 0.00001 -0.00036 0.00008 -0.00028 3.81408 R2 2.15692 -0.00022 0.00000 -0.00014 -0.00014 2.15678 A1 3.13704 0.00022 0.00007 0.00086 0.00092 3.13797 Item Value Threshold Converged? Maximum Force 0.000223 0.000002 NO RMS Force 0.000179 0.000001 NO Maximum Displacement 0.000818 0.000006 NO RMS Displacement 0.000618 0.000004 NO Predicted change in Energy=-1.144712D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 3 22:52:22 2008, MaxMem= 1468006400 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.133872 0.000000 -0.073100 2 6 0 0.319476 0.000000 1.893651 3 8 0 0.571803 0.000000 3.006727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.018325 0.000000 3 O 3.159638 1.141318 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2+,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):8033529.3647908 3.4356187 3.4356173 Leave Link 202 at Tue Jun 3 22:52:22 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 77.6016650974 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= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 22:52:22 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/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= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Tue Jun 3 22:52:23 2008, MaxMem= 1468006400 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 22:52:23 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7518 Leave Link 401 at Tue Jun 3 22:52:24 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 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. Cycle 1 Pass 1 IDiag 1: E= -308.488559786398 DIIS: error= 6.25D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.488559786398 IErMin= 1 ErrMin= 6.25D-05 ErrMax= 6.25D-05 EMaxC= 1.00D-01 BMatC= 6.33D-07 BMatP= 6.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=2.91D-04 OVMax= 2.83D-04 Cycle 2 Pass 1 IDiag 1: E= -308.488560116723 Delta-E= -0.000000330325 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -308.488560116723 IErMin= 2 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 6.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-01 0.105D+01 Coeff: -0.529D-01 0.105D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.88D-06 MaxDP=5.98D-05 DE=-3.30D-07 OVMax= 1.18D-04 Cycle 3 Pass 1 IDiag 1: E= -308.488560114735 Delta-E= 0.000000001988 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -308.488560116723 IErMin= 2 ErrMin= 1.02D-05 ErrMax= 1.98D-05 EMaxC= 1.00D-01 BMatC= 4.47D-08 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-01 0.697D+00 0.355D+00 Coeff: -0.527D-01 0.697D+00 0.355D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=6.76D-05 DE= 1.99D-09 OVMax= 9.22D-05 Cycle 4 Pass 1 IDiag 1: E= -308.488560124912 Delta-E= -0.000000010177 Rises=F Damp=F DIIS: error= 3.87D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -308.488560124912 IErMin= 4 ErrMin= 3.87D-06 ErrMax= 3.87D-06 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-01 0.155D+00 0.167D+00 0.694D+00 Coeff: -0.156D-01 0.155D+00 0.167D+00 0.694D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.64D-07 MaxDP=2.28D-05 DE=-1.02D-08 OVMax= 3.87D-05 Cycle 5 Pass 1 IDiag 1: E= -308.488560126087 Delta-E= -0.000000001174 Rises=F Damp=F DIIS: error= 3.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.488560126087 IErMin= 5 ErrMin= 3.22D-06 ErrMax= 3.22D-06 EMaxC= 1.00D-01 BMatC= 3.58D-10 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.554D-06-0.102D-01 0.334D-01 0.169D+00 0.808D+00 Coeff: 0.554D-06-0.102D-01 0.334D-01 0.169D+00 0.808D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.37D-07 MaxDP=2.14D-05 DE=-1.17D-09 OVMax= 3.99D-05 Cycle 6 Pass 1 IDiag 1: E= -308.488560126919 Delta-E= -0.000000000833 Rises=F Damp=F DIIS: error= 2.85D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.488560126919 IErMin= 6 ErrMin= 2.85D-06 ErrMax= 2.85D-06 EMaxC= 1.00D-01 BMatC= 4.88D-10 BMatP= 3.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.598D-02-0.699D-01-0.283D-01-0.797D-01 0.737D+00 0.435D+00 Coeff: 0.598D-02-0.699D-01-0.283D-01-0.797D-01 0.737D+00 0.435D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.54D-07 MaxDP=1.70D-05 DE=-8.33D-10 OVMax= 3.22D-05 Cycle 7 Pass 1 IDiag 1: E= -308.488560127588 Delta-E= -0.000000000669 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.488560127588 IErMin= 7 ErrMin= 2.56D-06 ErrMax= 2.56D-06 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 3.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-02-0.238D-01-0.123D+00-0.510D+00-0.146D+01 0.292D+00 Coeff-Com: 0.282D+01 Coeff: 0.352D-02-0.238D-01-0.123D+00-0.510D+00-0.146D+01 0.292D+00 Coeff: 0.282D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.30D-06 MaxDP=1.01D-04 DE=-6.69D-10 OVMax= 1.88D-04 Cycle 8 Pass 1 IDiag 1: E= -308.488560129933 Delta-E= -0.000000002345 Rises=F Damp=F DIIS: error= 9.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.488560129933 IErMin= 8 ErrMin= 9.18D-07 ErrMax= 9.18D-07 EMaxC= 1.00D-01 BMatC= 2.76D-11 BMatP= 2.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-02 0.410D-01 0.378D-01 0.140D+00-0.661D-01-0.275D+00 Coeff-Com: -0.484D+00 0.161D+01 Coeff: -0.355D-02 0.410D-01 0.378D-01 0.140D+00-0.661D-01-0.275D+00 Coeff: -0.484D+00 0.161D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=5.39D-05 DE=-2.35D-09 OVMax= 1.01D-04 Cycle 9 Pass 1 IDiag 1: E= -308.488560130292 Delta-E= -0.000000000359 Rises=F Damp=F DIIS: error= 7.15D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.488560130292 IErMin= 9 ErrMin= 7.15D-08 ErrMax= 7.15D-08 EMaxC= 1.00D-01 BMatC= 5.63D-13 BMatP= 2.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.366D-04-0.104D-02 0.309D-02 0.230D-01 0.871D-01 0.959D-04 Coeff-Com: -0.124D+00-0.112D+00 0.112D+01 Coeff: 0.366D-04-0.104D-02 0.309D-02 0.230D-01 0.871D-01 0.959D-04 Coeff: -0.124D+00-0.112D+00 0.112D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=3.09D-06 DE=-3.59D-10 OVMax= 5.83D-06 Cycle 10 Pass 1 IDiag 1: E= -308.488560130294 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.73D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.488560130294 IErMin=10 ErrMin= 1.73D-08 ErrMax= 1.73D-08 EMaxC= 1.00D-01 BMatC= 4.68D-14 BMatP= 5.63D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-03-0.274D-02-0.320D-02-0.818D-02 0.310D-02 0.181D-01 Coeff-Com: 0.289D-01-0.912D-01-0.204D-02 0.106D+01 Coeff: 0.228D-03-0.274D-02-0.320D-02-0.818D-02 0.310D-02 0.181D-01 Coeff: 0.289D-01-0.912D-01-0.204D-02 0.106D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.83D-09 MaxDP=8.14D-08 DE=-1.36D-12 OVMax= 1.24D-07 SCF Done: E(UB+HF-LYP) = -308.488560130 A.U. after 10 cycles Convg = 0.5834D-08 -V/T = 2.2892 S**2 = 0.7518 KE= 2.392959580927D+02 PE=-8.793274899200D+02 EE= 2.539413065996D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7518, after 0.7500 Leave Link 502 at Tue Jun 3 22:52:26 2008, MaxMem= 1468006400 cpu: 4.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jun 3 22:52:27 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 3 22:52:27 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/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. Leave Link 703 at Tue Jun 3 22:52:29 2008, MaxMem= 1468006400 cpu: 3.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.51066809D-02-1.72113257D-12 1.77155129D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000003479 0.000000000 -0.000029324 2 6 -0.000087955 0.000000000 0.000101436 3 8 0.000091434 0.000000000 -0.000072112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101436 RMS 0.000060053 Leave Link 716 at Tue Jun 3 22:52:29 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000158151 RMS 0.000097259 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.63D+00 RLast= 9.77D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.10331 R2 0.04515 1.61770 A1 0.01351 0.07483 0.07715 Eigenvalues --- 0.06957 0.10588 1.62271 RFO step: Lambda=-9.93633375D-08. Quartic linear search produced a step of 1.73470. Iteration 1 RMS(Cart)= 0.00139083 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81408 0.00003 -0.00049 0.00055 0.00006 3.81414 R2 2.15678 -0.00005 -0.00025 0.00011 -0.00013 2.15665 A1 3.13797 0.00016 0.00160 0.00056 0.00217 3.14014 Item Value Threshold Converged? Maximum Force 0.000158 0.000002 NO RMS Force 0.000097 0.000001 NO Maximum Displacement 0.001878 0.000006 NO RMS Displacement 0.001391 0.000004 NO Predicted change in Energy=-1.756647D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 3 22:52:29 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.133510 0.000000 -0.073182 2 6 0 0.318483 0.000000 1.893913 3 8 0 0.572435 0.000000 3.006547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.018356 0.000000 3 O 3.159603 1.141248 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2+,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):*************** 3.4356587 3.4356584 Leave Link 202 at Tue Jun 3 22:52:29 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 77.6028598218 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= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 22:52:30 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/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= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Tue Jun 3 22:52:30 2008, MaxMem= 1468006400 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 22:52:31 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7518 Leave Link 401 at Tue Jun 3 22:52:31 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 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. Cycle 1 Pass 1 IDiag 1: E= -308.488558468380 DIIS: error= 1.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.488558468380 IErMin= 1 ErrMin= 1.46D-04 ErrMax= 1.46D-04 EMaxC= 1.00D-01 BMatC= 3.39D-06 BMatP= 3.39D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.31D-05 MaxDP=6.72D-04 OVMax= 6.63D-04 Cycle 2 Pass 1 IDiag 1: E= -308.488560261752 Delta-E= -0.000001793372 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -308.488560261752 IErMin= 2 ErrMin= 2.39D-05 ErrMax= 2.39D-05 EMaxC= 1.00D-01 BMatC= 5.58D-08 BMatP= 3.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.779D-01 0.108D+01 Coeff: -0.779D-01 0.108D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.14D-06 MaxDP=9.40D-05 DE=-1.79D-06 OVMax= 1.61D-04 Cycle 3 Pass 1 IDiag 1: E= -308.488560272426 Delta-E= -0.000000010673 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -308.488560272426 IErMin= 2 ErrMin= 2.39D-05 ErrMax= 2.68D-05 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 5.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-01 0.728D+00 0.331D+00 Coeff: -0.589D-01 0.728D+00 0.331D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.52D-06 MaxDP=5.57D-05 DE=-1.07D-08 OVMax= 6.48D-05 Cycle 4 Pass 1 IDiag 1: E= -308.488560294749 Delta-E= -0.000000022323 Rises=F Damp=F DIIS: error= 9.69D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -308.488560294749 IErMin= 4 ErrMin= 9.69D-06 ErrMax= 9.69D-06 EMaxC= 1.00D-01 BMatC= 1.56D-08 BMatP= 5.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.719D-02 0.650D-01 0.254D+00 0.689D+00 Coeff: -0.719D-02 0.650D-01 0.254D+00 0.689D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.58D-06 MaxDP=6.06D-05 DE=-2.23D-08 OVMax= 1.01D-04 Cycle 5 Pass 1 IDiag 1: E= -308.488560303022 Delta-E= -0.000000008274 Rises=F Damp=F DIIS: error= 7.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.488560303022 IErMin= 5 ErrMin= 7.44D-06 ErrMax= 7.44D-06 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 1.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.939D-03-0.169D-02 0.123D+00 0.388D+00 0.491D+00 Coeff: -0.939D-03-0.169D-02 0.123D+00 0.388D+00 0.491D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=3.42D-05 DE=-8.27D-09 OVMax= 5.81D-05 Cycle 6 Pass 1 IDiag 1: E= -308.488560306170 Delta-E= -0.000000003147 Rises=F Damp=F DIIS: error= 6.92D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.488560306170 IErMin= 6 ErrMin= 6.92D-06 ErrMax= 6.92D-06 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 2.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.764D-02-0.829D-01-0.156D+00-0.359D+00 0.425D+00 0.117D+01 Coeff: 0.764D-02-0.829D-01-0.156D+00-0.359D+00 0.425D+00 0.117D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.09D-06 MaxDP=9.84D-05 DE=-3.15D-09 OVMax= 1.78D-04 Cycle 7 Pass 1 IDiag 1: E= -308.488560314018 Delta-E= -0.000000007848 Rises=F Damp=F DIIS: error= 5.33D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.488560314018 IErMin= 7 ErrMin= 5.33D-06 ErrMax= 5.33D-06 EMaxC= 1.00D-01 BMatC= 8.16D-10 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-02-0.119D-01-0.188D+00-0.584D+00-0.354D+00-0.203D-01 Coeff-Com: 0.216D+01 Coeff: 0.221D-02-0.119D-01-0.188D+00-0.584D+00-0.354D+00-0.203D-01 Coeff: 0.216D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.00D-06 MaxDP=2.11D-04 DE=-7.85D-09 OVMax= 3.93D-04 Cycle 8 Pass 1 IDiag 1: E= -308.488560324209 Delta-E= -0.000000010192 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.488560324209 IErMin= 8 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 8.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-02 0.420D-01 0.632D-01 0.137D+00-0.281D+00-0.449D+00 Coeff-Com: 0.109D+00 0.138D+01 Coeff: -0.359D-02 0.420D-01 0.632D-01 0.137D+00-0.281D+00-0.449D+00 Coeff: 0.109D+00 0.138D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.78D-06 MaxDP=1.10D-04 DE=-1.02D-08 OVMax= 2.09D-04 Cycle 9 Pass 1 IDiag 1: E= -308.488560325755 Delta-E= -0.000000001546 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.488560325755 IErMin= 9 ErrMin= 1.63D-07 ErrMax= 1.63D-07 EMaxC= 1.00D-01 BMatC= 2.37D-12 BMatP= 1.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-04-0.846D-03 0.891D-02 0.300D-01 0.425D-01 0.120D-01 Coeff-Com: -0.131D+00-0.718D-01 0.111D+01 Coeff: 0.257D-04-0.846D-03 0.891D-02 0.300D-01 0.425D-01 0.120D-01 Coeff: -0.131D+00-0.718D-01 0.111D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.96D-07 MaxDP=6.86D-06 DE=-1.55D-09 OVMax= 1.29D-05 Cycle 10 Pass 1 IDiag 1: E= -308.488560325762 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.90D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.488560325762 IErMin=10 ErrMin= 3.90D-08 ErrMax= 3.90D-08 EMaxC= 1.00D-01 BMatC= 8.90D-14 BMatP= 2.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-03-0.283D-02-0.422D-02-0.846D-02 0.188D-01 0.248D-01 Coeff-Com: -0.518D-02-0.789D-01 0.898D-02 0.105D+01 Coeff: 0.230D-03-0.283D-02-0.422D-02-0.846D-02 0.188D-01 0.248D-01 Coeff: -0.518D-02-0.789D-01 0.898D-02 0.105D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.79D-07 DE=-7.28D-12 OVMax= 2.77D-07 Cycle 11 Pass 1 IDiag 1: E= -308.488560325762 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.13D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -308.488560325762 IErMin=11 ErrMin= 3.13D-09 ErrMax= 3.13D-09 EMaxC= 1.00D-01 BMatC= 1.45D-15 BMatP= 8.90D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-04 0.236D-03 0.333D-03 0.659D-03-0.115D-02-0.281D-02 Coeff-Com: 0.881D-03 0.722D-02-0.453D-02-0.120D+00 0.112D+01 Coeff: -0.181D-04 0.236D-03 0.333D-03 0.659D-03-0.115D-02-0.281D-02 Coeff: 0.881D-03 0.722D-02-0.453D-02-0.120D+00 0.112D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.48D-09 MaxDP=4.43D-08 DE=-5.68D-14 OVMax= 9.98D-08 SCF Done: E(UB+HF-LYP) = -308.488560326 A.U. after 11 cycles Convg = 0.2483D-08 -V/T = 2.2891 S**2 = 0.7518 KE= 2.392962483751D+02 PE=-8.793300116105D+02 EE= 2.539423430878D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7518, after 0.7500 Leave Link 502 at Tue Jun 3 22:52:33 2008, MaxMem= 1468006400 cpu: 4.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jun 3 22:52:33 2008, MaxMem= 1468006400 cpu: 1.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 3 22:52:34 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/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. Leave Link 703 at Tue Jun 3 22:52:36 2008, MaxMem= 1468006400 cpu: 3.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.44537204D-02-5.08111975D-13 1.77139827D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000036633 0.000000000 -0.000015226 2 6 -0.000031930 0.000000000 -0.000088426 3 8 0.000068563 0.000000000 0.000103653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103653 RMS 0.000053601 Leave Link 716 at Tue Jun 3 22:52:36 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116333 RMS 0.000069959 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 1.11D+00 RLast= 2.17D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.08961 R2 0.02354 1.75470 A1 0.00192 0.03013 0.06329 Eigenvalues --- 0.06267 0.08936 1.75557 RFO step: Lambda=-1.58634868D-08. Quartic linear search produced a step of 0.12795. Iteration 1 RMS(Cart)= 0.00026253 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81414 0.00002 0.00001 0.00023 0.00023 3.81437 R2 2.15665 0.00012 -0.00002 0.00007 0.00006 2.15670 A1 3.14014 0.00002 0.00028 0.00008 0.00036 3.14050 Item Value Threshold Converged? Maximum Force 0.000116 0.000002 NO RMS Force 0.000070 0.000001 NO Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000263 0.000004 NO Predicted change in Energy=-1.047907D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 3 22:52:36 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.133471 0.000000 -0.073286 2 6 0 0.318324 0.000000 1.893982 3 8 0 0.572555 0.000000 3.006583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.018480 0.000000 3 O 3.159757 1.141278 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2+,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):*************** 3.4353056 3.4353055 Leave Link 202 at Tue Jun 3 22:52:36 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 77.5991905271 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= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 22:52:37 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/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= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Tue Jun 3 22:52:37 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 22:52:38 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7518 Leave Link 401 at Tue Jun 3 22:52:38 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 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. Cycle 1 Pass 1 IDiag 1: E= -308.488560285891 DIIS: error= 2.43D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.488560285891 IErMin= 1 ErrMin= 2.43D-05 ErrMax= 2.43D-05 EMaxC= 1.00D-01 BMatC= 9.77D-08 BMatP= 9.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.38D-06 MaxDP=1.08D-04 OVMax= 1.10D-04 Cycle 2 Pass 1 IDiag 1: E= -308.488560335819 Delta-E= -0.000000049929 Rises=F Damp=F DIIS: error= 4.09D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -308.488560335819 IErMin= 2 ErrMin= 4.09D-06 ErrMax= 4.09D-06 EMaxC= 1.00D-01 BMatC= 5.28D-09 BMatP= 9.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.727D-02 0.101D+01 Coeff: -0.727D-02 0.101D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=5.55D-05 DE=-4.99D-08 OVMax= 5.96D-05 Cycle 3 Pass 1 IDiag 1: E= -308.488560332225 Delta-E= 0.000000003594 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -308.488560335819 IErMin= 2 ErrMin= 4.09D-06 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 2.60D-08 BMatP= 5.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-01 0.743D+00 0.308D+00 Coeff: -0.510D-01 0.743D+00 0.308D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=2.21D-05 DE= 3.59D-09 OVMax= 3.51D-05 Cycle 4 Pass 1 IDiag 1: E= -308.488560337615 Delta-E= -0.000000005390 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -308.488560337615 IErMin= 4 ErrMin= 1.82D-06 ErrMax= 1.82D-06 EMaxC= 1.00D-01 BMatC= 7.02D-10 BMatP= 5.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-01 0.349D+00 0.169D+00 0.512D+00 Coeff: -0.296D-01 0.349D+00 0.169D+00 0.512D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.53D-07 MaxDP=7.65D-06 DE=-5.39D-09 OVMax= 1.16D-05 Cycle 5 Pass 1 IDiag 1: E= -308.488560337769 Delta-E= -0.000000000154 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.488560337769 IErMin= 5 ErrMin= 1.41D-06 ErrMax= 1.41D-06 EMaxC= 1.00D-01 BMatC= 4.92D-10 BMatP= 7.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-01 0.112D+00 0.655D-01 0.429D+00 0.406D+00 Coeff: -0.120D-01 0.112D+00 0.655D-01 0.429D+00 0.406D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.96D-07 MaxDP=7.90D-06 DE=-1.54D-10 OVMax= 1.02D-05 Cycle 6 Pass 1 IDiag 1: E= -308.488560337946 Delta-E= -0.000000000177 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.488560337946 IErMin= 6 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 4.36D-11 BMatP= 4.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.571D-02-0.669D-01-0.203D-01-0.575D-01 0.192D-01 0.112D+01 Coeff: 0.571D-02-0.669D-01-0.203D-01-0.575D-01 0.192D-01 0.112D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.93D-07 MaxDP=1.17D-05 DE=-1.77D-10 OVMax= 2.15D-05 Cycle 7 Pass 1 IDiag 1: E= -308.488560338117 Delta-E= -0.000000000171 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.488560338117 IErMin= 7 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 2.80D-11 BMatP= 4.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D-02-0.221D-01-0.468D-01-0.370D+00-0.415D+00-0.166D+01 Coeff-Com: 0.351D+01 Coeff: 0.346D-02-0.221D-01-0.468D-01-0.370D+00-0.415D+00-0.166D+01 Coeff: 0.351D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=3.91D-05 DE=-1.71D-10 OVMax= 7.42D-05 Cycle 8 Pass 1 IDiag 1: E= -308.488560338483 Delta-E= -0.000000000366 Rises=F Damp=F DIIS: error= 3.64D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.488560338483 IErMin= 8 ErrMin= 3.64D-07 ErrMax= 3.64D-07 EMaxC= 1.00D-01 BMatC= 4.26D-12 BMatP= 2.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-02 0.399D-01 0.188D-01 0.114D+00 0.845D-01-0.171D+00 Coeff-Com: -0.718D+00 0.164D+01 Coeff: -0.350D-02 0.399D-01 0.188D-01 0.114D+00 0.845D-01-0.171D+00 Coeff: -0.718D+00 0.164D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.17D-07 MaxDP=2.14D-05 DE=-3.66D-10 OVMax= 4.01D-05 Cycle 9 Pass 1 IDiag 1: E= -308.488560338539 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 2.81D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.488560338539 IErMin= 9 ErrMin= 2.81D-08 ErrMax= 2.81D-08 EMaxC= 1.00D-01 BMatC= 1.14D-13 BMatP= 4.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-04-0.126D-02 0.236D-03 0.134D-01 0.249D-01 0.103D+00 Coeff-Com: -0.149D+00-0.120D+00 0.113D+01 Coeff: 0.548D-04-0.126D-02 0.236D-03 0.134D-01 0.249D-01 0.103D+00 Coeff: -0.149D+00-0.120D+00 0.113D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.41D-08 MaxDP=1.29D-06 DE=-5.64D-11 OVMax= 2.36D-06 Cycle 10 Pass 1 IDiag 1: E= -308.488560338539 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.83D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -308.488560338539 IErMin=10 ErrMin= 8.83D-09 ErrMax= 8.83D-09 EMaxC= 1.00D-01 BMatC= 1.14D-14 BMatP= 1.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-03-0.272D-02-0.173D-02-0.840D-02-0.324D-02 0.652D-02 Coeff-Com: 0.485D-01-0.937D-01-0.218D-01 0.108D+01 Coeff: 0.231D-03-0.272D-02-0.173D-02-0.840D-02-0.324D-02 0.652D-02 Coeff: 0.485D-01-0.937D-01-0.218D-01 0.108D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.79D-09 MaxDP=3.96D-08 DE=-1.14D-13 OVMax= 5.46D-08 SCF Done: E(UB+HF-LYP) = -308.488560339 A.U. after 10 cycles Convg = 0.2792D-08 -V/T = 2.2891 S**2 = 0.7518 KE= 2.392961636135D+02 PE=-8.793230206162D+02 EE= 2.539391061370D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7518, after 0.7500 Leave Link 502 at Tue Jun 3 22:52:40 2008, MaxMem= 1468006400 cpu: 4.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jun 3 22:52:41 2008, MaxMem= 1468006400 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 3 22:52:41 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/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. Leave Link 703 at Tue Jun 3 22:52:43 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.43959066D-02-8.12673580D-13 1.77115341D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000037892 0.000000000 0.000005187 2 6 -0.000005648 0.000000000 -0.000044866 3 8 0.000043539 0.000000000 0.000039679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044866 RMS 0.000027844 Leave Link 716 at Tue Jun 3 22:52:43 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048398 RMS 0.000028062 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 Trust test= 1.22D+00 RLast= 4.32D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.08755 R2 -0.02205 1.43921 A1 0.00099 -0.02485 0.06457 Eigenvalues --- 0.06411 0.08720 1.44002 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.28086. Iteration 1 RMS(Cart)= 0.00005012 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 3.81437 0.00000 0.00007 -0.00002 0.00005 3.81442 R2 2.15670 0.00005 0.00002 0.00002 0.00004 2.15674 A1 3.14050 0.00000 0.00010 -0.00004 0.00006 3.14055 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.019275D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 3 22:52:43 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.133467 0.000000 -0.073311 2 6 0 0.318298 0.000000 1.893990 3 8 0 0.572576 0.000000 3.006599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.018505 0.000000 3 O 3.159801 1.141296 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2+,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):*************** 3.4352124 3.4352123 Leave Link 202 at Tue Jun 3 22:52:44 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 77.5981026609 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= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 22:52:44 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/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= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Tue Jun 3 22:52:44 2008, MaxMem= 1468006400 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 22:52:44 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7518 Leave Link 401 at Tue Jun 3 22:52:45 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 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. Cycle 1 Pass 1 IDiag 1: E= -308.488560337973 DIIS: error= 3.89D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.488560337973 IErMin= 1 ErrMin= 3.89D-06 ErrMax= 3.89D-06 EMaxC= 1.00D-01 BMatC= 3.42D-09 BMatP= 3.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=1.64D-05 OVMax= 2.26D-05 Cycle 2 Pass 1 IDiag 1: E= -308.488560339461 Delta-E= -0.000000001488 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -308.488560339461 IErMin= 2 ErrMin= 1.31D-06 ErrMax= 1.31D-06 EMaxC= 1.00D-01 BMatC= 4.94D-10 BMatP= 3.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D+00 0.853D+00 Coeff: 0.147D+00 0.853D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.95D-07 MaxDP=1.44D-05 DE=-1.49D-09 OVMax= 2.13D-05 Cycle 3 Pass 1 IDiag 1: E= -308.488560339303 Delta-E= 0.000000000158 Rises=F Damp=F DIIS: error= 3.14D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -308.488560339461 IErMin= 2 ErrMin= 1.31D-06 ErrMax= 3.14D-06 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 4.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.630D-02 0.638D+00 0.368D+00 Coeff: -0.630D-02 0.638D+00 0.368D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=3.82D-07 MaxDP=6.96D-06 DE= 1.58D-10 OVMax= 1.41D-05 Cycle 4 Pass 1 IDiag 1: E= -308.488560339588 Delta-E= -0.000000000285 Rises=F Damp=F DIIS: error= 5.53D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -308.488560339588 IErMin= 4 ErrMin= 5.53D-07 ErrMax= 5.53D-07 EMaxC= 1.00D-01 BMatC= 5.82D-11 BMatP= 4.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-01 0.277D+00 0.215D+00 0.527D+00 Coeff: -0.192D-01 0.277D+00 0.215D+00 0.527D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=1.61D-06 DE=-2.85D-10 OVMax= 1.91D-06 Cycle 5 Pass 1 IDiag 1: E= -308.488560339596 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 4.73D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.488560339596 IErMin= 5 ErrMin= 4.73D-07 ErrMax= 4.73D-07 EMaxC= 1.00D-01 BMatC= 4.07D-11 BMatP= 5.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-01 0.140D+00 0.128D+00 0.425D+00 0.323D+00 Coeff: -0.164D-01 0.140D+00 0.128D+00 0.425D+00 0.323D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.33D-08 MaxDP=1.23D-06 DE=-8.07D-12 OVMax= 1.24D-06 Cycle 6 Pass 1 IDiag 1: E= -308.488560339606 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -308.488560339606 IErMin= 6 ErrMin= 1.98D-07 ErrMax= 1.98D-07 EMaxC= 1.00D-01 BMatC= 1.28D-12 BMatP= 4.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-02-0.460D-01-0.203D-01-0.791D-01-0.391D-01 0.118D+01 Coeff: 0.376D-02-0.460D-01-0.203D-01-0.791D-01-0.391D-01 0.118D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=7.98D-08 MaxDP=1.92D-06 DE=-9.21D-12 OVMax= 3.47D-06 Cycle 7 Pass 1 IDiag 1: E= -308.488560339610 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -308.488560339610 IErMin= 7 ErrMin= 1.66D-07 ErrMax= 1.66D-07 EMaxC= 1.00D-01 BMatC= 7.52D-13 BMatP= 1.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-02-0.406D-02-0.543D-01-0.130D+00-0.162D+00-0.234D+01 Coeff-Com: 0.369D+01 Coeff: 0.306D-02-0.406D-02-0.543D-01-0.130D+00-0.162D+00-0.234D+01 Coeff: 0.369D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=5.98D-06 DE=-4.43D-12 OVMax= 1.13D-05 Cycle 8 Pass 1 IDiag 1: E= -308.488560339620 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 6.70D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -308.488560339620 IErMin= 8 ErrMin= 6.70D-08 ErrMax= 6.70D-08 EMaxC= 1.00D-01 BMatC= 1.59D-13 BMatP= 7.52D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-02 0.264D-01 0.255D-01 0.760D-01 0.106D+00 0.226D-01 Coeff-Com: -0.103D+01 0.177D+01 Coeff: -0.272D-02 0.264D-01 0.255D-01 0.760D-01 0.106D+00 0.226D-01 Coeff: -0.103D+01 0.177D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=3.89D-06 DE=-9.55D-12 OVMax= 7.27D-06 Cycle 9 Pass 1 IDiag 1: E= -308.488560339621 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.87D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -308.488560339621 IErMin= 9 ErrMin= 7.87D-09 ErrMax= 7.87D-09 EMaxC= 1.00D-01 BMatC= 8.34D-15 BMatP= 1.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.545D-04-0.189D-02-0.458D-03 0.334D-02 0.889D-02 0.154D+00 Coeff-Com: -0.169D+00-0.137D+00 0.114D+01 Coeff: 0.545D-04-0.189D-02-0.458D-03 0.334D-02 0.889D-02 0.154D+00 Coeff: -0.169D+00-0.137D+00 0.114D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=2.89D-07 DE=-1.82D-12 OVMax= 5.15D-07 Cycle 10 Pass 1 IDiag 1: E= -308.488560339621 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.17D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -308.488560339621 IErMin=10 ErrMin= 3.17D-09 ErrMax= 3.17D-09 EMaxC= 1.00D-01 BMatC= 1.15D-15 BMatP= 8.34D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-03-0.158D-02-0.238D-02-0.445D-02-0.489D-02-0.423D-02 Coeff-Com: 0.608D-01-0.930D-01-0.302D-01 0.108D+01 Coeff: 0.171D-03-0.158D-02-0.238D-02-0.445D-02-0.489D-02-0.423D-02 Coeff: 0.608D-01-0.930D-01-0.302D-01 0.108D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=5.85D-10 MaxDP=9.19D-09 DE= 1.71D-13 OVMax= 1.34D-08 SCF Done: E(UB+HF-LYP) = -308.488560340 A.U. after 10 cycles Convg = 0.5847D-09 -V/T = 2.2891 S**2 = 0.7518 KE= 2.392960956311D+02 PE=-8.793209074260D+02 EE= 2.539381487945D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7518, after 0.7500 Leave Link 502 at Tue Jun 3 22:52:46 2008, MaxMem= 1468006400 cpu: 4.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jun 3 22:52:47 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 3 22:52:47 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/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. Leave Link 703 at Tue Jun 3 22:52:49 2008, MaxMem= 1468006400 cpu: 3.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.43908796D-02-1.67914472D-12 1.77109555D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000037986 0.000000000 0.000008919 2 6 0.000005735 0.000000000 -0.000006538 3 8 0.000032251 0.000000000 -0.000002381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037986 RMS 0.000017140 Leave Link 716 at Tue Jun 3 22:52:49 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004880 RMS 0.000002844 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 1.06D+00 RLast= 8.25D-05 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.08937 R2 -0.01964 1.26466 A1 0.00147 -0.00445 0.06280 Eigenvalues --- 0.06271 0.08912 1.26501 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.06599. Iteration 1 RMS(Cart)= 0.00000655 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 3.81442 0.00000 0.00000 0.00000 0.00000 3.81442 R2 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A1 3.14055 0.00000 0.00000 -0.00001 -0.00001 3.14054 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.259861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 3 22:52:49 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.133468 0.000000 -0.073311 2 6 0 0.318302 0.000000 1.893988 3 8 0 0.572574 0.000000 3.006601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.018505 0.000000 3 O 3.159803 1.141298 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2+,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):*************** 3.4352105 3.4352104 Leave Link 202 at Tue Jun 3 22:52:50 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 40 basis functions, 103 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 77.5980620294 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= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jun 3 22:52:50 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/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= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 4 IRanWt= -1 IRanGd= 0. NRdTot= 189 NPtTot= 27726 NUsed= 29062 NTot= 29094 NSgBfM= 42 42 42 42. Leave Link 302 at Tue Jun 3 22:52:51 2008, MaxMem= 1468006400 cpu: 1.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 3 22:52:51 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7518 Leave Link 401 at Tue Jun 3 22:52:51 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 29061 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 2548325. IEnd= 52790 IEndB= 52790 NGot=1468006400 MDV=1467155731 LenX=1467155731 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. Cycle 1 Pass 1 IDiag 1: E= -308.488560339593 DIIS: error= 6.69D-07 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -308.488560339593 IErMin= 1 ErrMin= 6.69D-07 ErrMax= 6.69D-07 EMaxC= 1.00D-01 BMatC= 8.07D-11 BMatP= 8.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=3.16D-06 OVMax= 3.05D-06 Cycle 2 Pass 1 IDiag 1: E= -308.488560339632 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -308.488560339632 IErMin= 2 ErrMin= 2.19D-07 ErrMax= 2.19D-07 EMaxC= 1.00D-01 BMatC= 9.99D-12 BMatP= 8.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.971D-01 0.903D+00 Coeff: 0.971D-01 0.903D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.10D-08 MaxDP=1.32D-06 DE=-3.88D-11 OVMax= 1.77D-06 Cycle 3 Pass 1 IDiag 1: E= -308.488560339623 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 5.87D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -308.488560339632 IErMin= 2 ErrMin= 2.19D-07 ErrMax= 5.87D-07 EMaxC= 1.00D-01 BMatC= 5.59D-11 BMatP= 9.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-01 0.738D+00 0.305D+00 Coeff: -0.433D-01 0.738D+00 0.305D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.05D-08 MaxDP=9.72D-07 DE= 8.53D-12 OVMax= 1.15D-06 Cycle 4 Pass 1 IDiag 1: E= -308.488560339634 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 5.78D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -308.488560339634 IErMin= 4 ErrMin= 5.78D-08 ErrMax= 5.78D-08 EMaxC= 1.00D-01 BMatC= 6.45D-13 BMatP= 9.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-01 0.270D+00 0.153D+00 0.602D+00 Coeff: -0.248D-01 0.270D+00 0.153D+00 0.602D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=4.14D-07 DE=-1.08D-11 OVMax= 3.59D-07 Cycle 5 Pass 1 IDiag 1: E= -308.488560339634 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.06D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -308.488560339634 IErMin= 5 ErrMin= 5.06D-08 ErrMax= 5.06D-08 EMaxC= 1.00D-01 BMatC= 3.12D-13 BMatP= 6.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-01 0.126D+00 0.832D-01 0.441D+00 0.364D+00 Coeff: -0.138D-01 0.126D+00 0.832D-01 0.441D+00 0.364D+00 Gap= 0.350 Goal= None Shift= 0.000 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=6.93D-09 MaxDP=1.58D-07 DE=-1.71D-13 OVMax= 2.22D-07 SCF Done: E(UB+HF-LYP) = -308.488560340 A.U. after 5 cycles Convg = 0.6927D-08 -V/T = 2.2892 S**2 = 0.7518 KE= 2.392960869900D+02 PE=-8.793208258321D+02 EE= 2.539381164730D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7518, after 0.7500 Leave Link 502 at Tue Jun 3 22:52:53 2008, MaxMem= 1468006400 cpu: 3.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1250 LenC2= 172 LenP2D= 1087. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jun 3 22:52:53 2008, MaxMem= 1468006400 cpu: 1.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 3 22:52:54 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/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. Leave Link 703 at Tue Jun 3 22:52:55 2008, MaxMem= 1468006400 cpu: 3.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-3.43937101D-02 2.18270066D-13 1.77109572D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000037766 0.000000000 0.000008707 2 6 0.000006288 0.000000000 -0.000001587 3 8 0.000031478 0.000000000 -0.000007120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037766 RMS 0.000016950 Leave Link 716 at Tue Jun 3 22:52:56 2008, MaxMem= 1468006400 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000120 RMS 0.000000089 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 1.03D+00 RLast= 1.07D-05 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.08858 R2 -0.01099 1.19637 A1 0.00072 -0.02278 0.06808 Eigenvalues --- 0.06761 0.08848 1.19694 RFO step: Lambda= 0.00000000D+00. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000117 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 3.81442 0.00000 0.00000 0.00000 0.00000 3.81442 R2 2.15674 0.00000 0.00000 0.00000 0.00000 2.15674 A1 3.14054 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.223762D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0185 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1413 -DE/DX = 0.0 ! ! A1 A(1,2,3) 179.9399 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 1 0.005 Angstoms. Leave Link 103 at Tue Jun 3 22:52:56 2008, MaxMem= 1468006400 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 -0.133468 0.000000 -0.073311 2 6 0 0.318302 0.000000 1.893988 3 8 0 0.572574 0.000000 3.006601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cu 0.000000 2 C 2.018505 0.000000 3 O 3.159803 1.141298 0.000000 Symmetry turned off by external request. Stoichiometry CCuO(2+,2) Framework group CS[SG(CCuO)] Deg. of freedom 3 Full point group CS Rotational constants (GHZ):*************** 3.4352105 3.4352104 Leave Link 202 at Tue Jun 3 22:52:56 2008, MaxMem= 1468006400 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.78829 -10.87146 -5.10238 -3.65411 -3.58458 Alpha occ. eigenvalues -- -3.58453 -1.69237 -1.13351 -1.06358 -1.06357 Alpha occ. eigenvalues -- -1.05102 -1.03392 -1.03392 -0.96505 -0.96397 Alpha occ. eigenvalues -- -0.96397 Alpha virt. eigenvalues -- -0.61381 -0.56603 -0.56603 -0.41172 -0.41172 Alpha virt. eigenvalues -- -0.34571 -0.28423 -0.20183 -0.20183 -0.18977 Alpha virt. eigenvalues -- -0.10984 -0.10984 0.03989 0.18662 0.18662 Alpha virt. eigenvalues -- 0.18735 0.18735 0.21629 0.25715 0.39259 Alpha virt. eigenvalues -- 0.39259 0.41634 1.04417 2.28114 Beta occ. eigenvalues -- -19.78829 -10.86718 -5.05446 -3.56276 -3.55483 Beta occ. eigenvalues -- -3.55482 -1.69045 -1.06773 -1.04798 -1.04792 Beta occ. eigenvalues -- -1.00810 -1.00810 -0.97891 -0.96248 -0.96248 Beta virt. eigenvalues -- -0.82072 -0.60609 -0.55943 -0.55943 -0.40816 Beta virt. eigenvalues -- -0.40815 -0.33730 -0.28276 -0.20089 -0.20088 Beta virt. eigenvalues -- -0.18715 -0.10685 -0.10685 0.05069 0.18886 Beta virt. eigenvalues -- 0.18887 0.19632 0.19632 0.22190 0.26538 Beta virt. eigenvalues -- 0.39320 0.39320 0.44373 1.04854 2.28435 Alpha Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.78829 -10.87146 -5.10238 -3.65411 -3.58458 1 1 Cu 1S 0.00031 0.00103 0.99970 -0.00181 0.00000 2 2S 0.00041 0.00168 0.00267 -0.00472 0.00000 3 3S -0.00017 0.00100 -0.00138 0.00027 0.00000 4 4PX 0.00000 0.00003 -0.00022 0.22299 0.97322 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00001 0.00014 -0.00092 0.97325 -0.22298 7 5PX 0.00001 0.00053 -0.00079 0.00128 0.01215 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00006 0.00230 -0.00345 0.00561 -0.00279 10 6PX -0.00005 -0.00005 0.00025 -0.00040 -0.00408 11 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 6PZ -0.00022 -0.00021 0.00107 -0.00174 0.00093 13 7D 0 0.00004 -0.00002 0.01205 0.00036 0.00036 14 7D+1 0.00001 -0.00001 0.00491 0.00014 -0.00084 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00057 0.00002 -0.00021 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 -0.00021 0.00046 -0.00198 -0.00158 -0.00008 19 8D+1 -0.00008 0.00019 -0.00081 -0.00064 0.00019 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 -0.00001 0.00002 -0.00009 -0.00007 0.00005 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00010 0.99764 -0.00025 -0.00101 0.00000 24 2S -0.00011 0.01443 -0.00074 0.00079 0.00000 25 3S 0.00231 -0.00607 0.00326 0.00246 0.00000 26 4PX -0.00008 0.00060 -0.00022 -0.00113 0.00036 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ -0.00034 0.00263 -0.00097 -0.00492 -0.00009 29 5PX 0.00035 0.00041 -0.00095 -0.00117 -0.00100 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00154 0.00179 -0.00414 -0.00509 0.00023 32 3 O 1S 0.99885 -0.00032 -0.00003 -0.00003 0.00000 33 2S 0.00651 0.00054 -0.00045 -0.00019 0.00000 34 3S -0.00474 -0.00263 0.00237 0.00376 0.00000 35 4PX -0.00049 0.00007 -0.00008 -0.00024 -0.00005 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ -0.00214 0.00031 -0.00036 -0.00106 0.00001 38 5PX 0.00037 0.00036 0.00013 0.00030 0.00023 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00163 0.00160 0.00055 0.00128 -0.00005 6 7 8 9 10 O O O O O EIGENVALUES -- -3.58453 -1.69237 -1.13351 -1.06358 -1.06357 1 1 Cu 1S 0.00000 -0.00601 -0.01492 0.00000 -0.00001 2 2S 0.00000 0.00261 0.06998 0.00000 0.00022 3 3S 0.00000 -0.01202 -0.01754 0.00000 -0.00008 4 4PX 0.00000 -0.00012 -0.00633 0.00000 -0.00105 5 4PY 0.99843 0.00000 0.00000 -0.00106 0.00000 6 4PZ 0.00000 -0.00051 -0.02754 0.00000 0.00017 7 5PX 0.00000 0.00109 0.00841 0.00000 0.00740 8 5PY 0.01247 0.00000 0.00000 0.00758 0.00000 9 5PZ 0.00000 0.00478 0.03663 0.00000 -0.00165 10 6PX 0.00000 -0.00070 -0.00275 0.00000 -0.00225 11 6PY -0.00418 0.00000 0.00000 -0.00231 0.00000 12 6PZ 0.00000 -0.00303 -0.01197 0.00000 0.00049 13 7D 0 0.00000 -0.00034 0.70303 0.00000 -0.33970 14 7D+1 0.00000 -0.00014 0.28676 0.00000 0.80810 15 7D-1 -0.00091 0.00000 0.00000 0.87545 0.00000 16 7D+2 0.00000 -0.00002 0.03266 0.00000 0.19552 17 7D-2 -0.00021 0.00000 0.00000 0.20060 0.00000 18 8D 0 0.00000 0.02033 0.17912 0.00000 -0.08642 19 8D+1 0.00000 0.00831 0.07307 0.00000 0.20572 20 8D-1 0.00021 0.00000 0.00000 0.22284 0.00000 21 8D+2 0.00000 0.00095 0.00833 0.00000 0.04978 22 8D-2 0.00005 0.00000 0.00000 0.05106 0.00000 23 2 C 1S 0.00000 -0.12302 -0.09792 0.00000 -0.00031 24 2S 0.00000 0.26337 0.22835 0.00000 0.00076 25 3S 0.00000 0.07140 0.14580 0.00000 0.00059 26 4PX 0.00000 0.05789 -0.04081 0.00000 0.06985 27 4PY 0.00037 0.00000 0.00000 0.07170 0.00000 28 4PZ 0.00000 0.25331 -0.17774 0.00000 -0.01624 29 5PX 0.00000 -0.01128 -0.00798 0.00000 0.00861 30 5PY -0.00103 0.00000 0.00000 0.00888 0.00000 31 5PZ 0.00000 -0.04935 -0.03477 0.00000 -0.00217 32 3 O 1S 0.00000 -0.20924 0.04237 0.00000 0.00020 33 2S 0.00000 0.47539 -0.10561 0.00000 -0.00047 34 3S 0.00000 0.26151 -0.06876 0.00000 -0.00049 35 4PX 0.00000 -0.05615 -0.01362 0.00000 0.04736 36 4PY -0.00005 0.00000 0.00000 0.04871 0.00000 37 4PZ 0.00000 -0.24566 -0.05920 0.00000 -0.01140 38 5PX 0.00000 0.00611 -0.00526 0.00000 0.00983 39 5PY 0.00023 0.00000 0.00000 0.01010 0.00000 40 5PZ 0.00000 0.02674 -0.02301 0.00000 -0.00233 11 12 13 14 15 O O O O O EIGENVALUES -- -1.05102 -1.03392 -1.03392 -0.96505 -0.96397 1 1 Cu 1S 0.00387 0.00000 0.00000 -0.00929 0.00000 2 2S -0.10455 -0.00004 0.00000 -0.19831 0.00000 3 3S 0.04351 0.00002 0.00000 0.00955 0.00000 4 4PX 0.00746 0.00000 0.00000 0.01103 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.00793 6 4PZ 0.03249 0.00001 0.00000 0.04892 0.00000 7 5PX -0.00399 0.00001 0.00000 -0.01354 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.01358 9 5PZ -0.01747 0.00000 0.00000 -0.06042 0.00000 10 6PX 0.00294 0.00000 0.00000 0.00034 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00202 12 6PZ 0.01282 0.00001 0.00000 0.00167 0.00000 13 7D 0 0.40444 0.03955 0.00000 0.24009 0.00000 14 7D+1 0.16692 -0.19686 0.00000 0.09498 0.00000 15 7D-1 0.00000 0.00000 -0.20212 0.00000 -0.11478 16 7D+2 0.01864 0.88230 0.00000 0.01067 0.00000 17 7D-2 0.00000 0.00000 0.88200 0.00000 -0.02637 18 8D 0 0.08232 0.01023 0.00000 0.04901 0.00000 19 8D+1 0.03407 -0.05099 0.00000 0.01937 0.00000 20 8D-1 0.00000 0.00000 -0.05235 0.00000 -0.02443 21 8D+2 0.00378 0.22852 0.00000 0.00218 0.00000 22 8D-2 0.00000 0.00000 0.22844 0.00000 -0.00562 23 2 C 1S 0.14913 0.00008 0.00000 0.05712 0.00000 24 2S -0.37726 -0.00023 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-0.00204 -0.00003 38 5PX 0.00000 0.00033 0.00000 0.00002 -0.00007 39 5PY 0.00000 0.00000 0.00043 0.00000 0.00000 40 5PZ -0.00001 0.00002 0.00000 -0.00110 -0.00002 11 12 13 14 15 11 6PY 0.00005 12 6PZ 0.00000 0.00067 13 7D 0 0.00000 0.00000 1.09478 14 7D+1 0.00000 0.00000 0.00000 1.54550 15 7D-1 0.00000 0.00000 0.00000 0.00000 1.63530 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.08407 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.11860 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.12547 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00025 0.00000 0.00000 0.00000 24 2S 0.00000 -0.00372 0.00063 0.00011 0.00000 25 3S 0.00000 -0.00505 0.00047 0.00008 0.00000 26 4PX 0.00000 -0.00002 0.00042 0.00002 0.00000 27 4PY -0.00016 0.00000 0.00000 0.00000 0.00016 28 4PZ 0.00000 0.00017 0.00426 0.00090 0.00000 29 5PX 0.00000 -0.00004 0.00001 0.00006 0.00000 30 5PY -0.00008 0.00000 0.00000 0.00000 0.00008 31 5PZ 0.00000 0.00062 0.00000 0.00001 0.00000 32 3 O 1S 0.00000 -0.00007 0.00000 0.00000 0.00000 33 2S 0.00000 0.00086 0.00000 0.00000 0.00000 34 3S 0.00000 0.00219 0.00002 0.00000 0.00000 35 4PX 0.00000 -0.00003 0.00000 0.00000 0.00000 36 4PY -0.00006 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 -0.00014 0.00000 0.00000 0.00000 38 5PX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 39 5PY -0.00009 0.00000 0.00000 0.00000 -0.00002 40 5PZ 0.00000 -0.00008 0.00001 -0.00001 0.00000 16 17 18 19 20 16 7D+2 1.63094 17 7D-2 0.00000 1.63210 18 8D 0 0.00000 0.00000 0.07577 19 8D+1 0.00000 0.00000 0.00000 0.10316 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.10860 21 8D+2 0.12749 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.12758 0.00000 0.00000 0.00000 23 2 C 1S 0.00000 0.00000 -0.00082 -0.00014 0.00000 24 2S 0.00000 0.00000 0.01093 0.00182 0.00000 25 3S 0.00000 0.00000 0.00633 0.00105 0.00000 26 4PX 0.00000 0.00000 0.00179 0.00037 0.00000 27 4PY 0.00000 0.00001 0.00000 0.00000 0.00137 28 4PZ 0.00001 0.00000 0.01262 0.00317 0.00000 29 5PX 0.00000 0.00000 0.00024 0.00011 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00034 31 5PZ 0.00000 0.00000 0.00028 0.00026 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00004 0.00001 0.00000 34 3S 0.00000 0.00000 0.00070 0.00012 0.00000 35 4PX 0.00000 0.00000 -0.00002 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 37 4PZ 0.00000 0.00000 -0.00011 -0.00003 0.00000 38 5PX 0.00000 0.00000 -0.00007 -0.00006 0.00000 39 5PY 0.00000 0.00000 0.00000 0.00000 -0.00013 40 5PZ 0.00000 0.00000 -0.00001 -0.00006 0.00000 21 22 23 24 25 21 8D+2 0.11240 22 8D-2 0.00000 0.11247 23 2 C 1S 0.00000 0.00000 2.08655 24 2S 0.00002 0.00000 -0.04830 0.51775 25 3S 0.00001 0.00000 -0.02805 0.26346 0.26784 26 4PX 0.00004 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00007 0.00000 0.00000 0.00000 28 4PZ 0.00006 0.00000 0.00000 0.00000 0.00000 29 5PX 0.00001 0.00000 0.00000 0.00000 0.00000 30 5PY 0.00000 0.00002 0.00000 0.00000 0.00000 31 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000 32 3 O 1S 0.00000 0.00000 0.00000 -0.00045 0.00179 33 2S 0.00000 0.00000 -0.00047 0.00371 -0.02318 34 3S 0.00000 0.00000 0.00081 -0.04044 -0.03614 35 4PX 0.00000 0.00000 -0.00038 0.00541 0.00090 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.00732 0.10368 0.01730 38 5PX -0.00001 0.00000 -0.00009 0.00081 0.00030 39 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000 40 5PZ 0.00000 0.00000 -0.00166 0.01571 0.00582 26 27 28 29 30 26 4PX 0.44015 27 4PY 0.00000 0.42845 28 4PZ 0.00000 0.00000 0.65182 29 5PX 0.02743 0.00000 0.00000 0.00729 30 5PY 0.00000 0.02781 0.00000 0.00000 0.00622 31 5PZ 0.00000 0.00000 0.02043 0.00000 0.00000 32 3 O 1S -0.00025 0.00000 -0.00486 0.00003 0.00000 33 2S 0.00326 0.00000 0.06231 -0.00010 0.00000 34 3S -0.00262 0.00000 -0.05016 0.00019 0.00000 35 4PX 0.07921 0.00000 0.02590 0.01234 0.00000 36 4PY 0.00000 0.10171 0.00000 0.00000 0.01313 37 4PZ 0.02588 0.00000 0.14058 0.00017 0.00000 38 5PX 0.05968 0.00000 0.00517 0.01192 0.00000 39 5PY 0.00000 0.06799 0.00000 0.00000 0.01291 40 5PZ 0.00516 0.00000 0.00264 0.00037 0.00000 31 32 33 34 35 31 5PZ 0.02654 32 3 O 1S 0.00055 2.12167 33 2S -0.00190 -0.07510 0.65836 34 3S 0.00365 -0.04398 0.41351 0.54730 35 4PX 0.00017 0.00000 0.00000 0.00000 0.80807 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ 0.00106 0.00000 0.00000 0.00000 0.00000 38 5PX 0.00038 0.00000 0.00000 0.00000 0.11559 39 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PZ 0.00069 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.80583 37 4PZ 0.00000 0.84816 38 5PX 0.00000 0.00000 0.06644 39 5PY 0.11939 0.00000 0.00000 0.06912 40 5PZ 0.00000 0.04666 0.00000 0.00000 0.01778 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00062 0.99977 1.00085 -0.00108 2 2S 0.20638 0.12272 0.08365 0.03907 3 3S -0.03329 -0.01842 -0.01487 -0.00355 4 4PX 1.99677 0.99842 0.99835 0.00007 5 4PY 1.99675 0.99839 0.99835 0.00004 6 4PZ 1.99710 0.99887 0.99823 0.00064 7 5PX 0.01027 0.00542 0.00485 0.00057 8 5PY 0.00735 0.00380 0.00355 0.00024 9 5PZ 0.06270 0.03450 0.02820 0.00630 10 6PX -0.00097 -0.00052 -0.00045 -0.00007 11 6PY -0.00071 -0.00039 -0.00032 -0.00007 12 6PZ -0.00553 -0.00277 -0.00276 -0.00001 13 7D 0 1.18467 0.89196 0.29271 0.59925 14 7D+1 1.66525 0.88417 0.78108 0.10308 15 7D-1 1.76099 0.88262 0.87837 0.00425 16 7D+2 1.75845 0.88198 0.87647 0.00550 17 7D-2 1.75969 0.88196 0.87774 0.00422 18 8D 0 0.19174 0.11026 0.08148 0.02878 19 8D+1 0.22837 0.11493 0.11344 0.00149 20 8D-1 0.23564 0.11584 0.11980 -0.00396 21 8D+2 0.24004 0.11795 0.12209 -0.00414 22 8D-2 0.24013 0.11796 0.12217 -0.00421 23 2 C 1S 1.99833 0.99921 0.99912 0.00008 24 2S 0.86065 0.44979 0.41085 0.03894 25 3S 0.53010 0.29692 0.23318 0.06374 26 4PX 0.64445 0.33263 0.31182 0.02081 27 4PY 0.62932 0.32360 0.30573 0.01787 28 4PZ 0.91789 0.49612 0.42177 0.07436 29 5PX 0.06150 0.03202 0.02948 0.00255 30 5PY 0.06102 0.03157 0.02946 0.00211 31 5PZ 0.06971 0.04006 0.02965 0.01042 32 3 O 1S 1.99924 0.99962 0.99962 0.00000 33 2S 1.04219 0.52078 0.52141 -0.00063 34 3S 0.80437 0.40367 0.40071 0.00296 35 4PX 1.04711 0.51674 0.53037 -0.01362 36 4PY 1.04023 0.51209 0.52814 -0.01605 37 4PZ 1.17138 0.60105 0.57033 0.03073 38 5PX 0.26021 0.12795 0.13226 -0.00432 39 5PY 0.26959 0.13257 0.13702 -0.00445 40 5PZ 0.09029 0.04420 0.04609 -0.00190 Condensed to atoms (all electrons): 1 2 3 1 Cu 17.304373 0.191557 0.006479 2 C 0.191557 4.958161 0.623264 3 O 0.006479 0.623264 7.094864 Mulliken atomic charges: 1 1 Cu 1.497591 2 C 0.227017 3 O 0.275392 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 1.497591 2 C 0.227017 3 O 0.275392 Sum of Mulliken charges= 2.00000 Atomic-Atomic Spin Densities. 1 2 3 1 Cu 0.796427 -0.020146 0.000126 2 C -0.020146 0.245309 0.005714 3 O 0.000126 0.005714 -0.013123 Mulliken atomic spin densities: 1 1 Cu 0.776406 2 C 0.230877 3 O -0.007283 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 374.5248 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0874 Y= 0.0000 Z= 4.5017 Tot= 4.5025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1467 YY= -16.7928 ZZ= -2.4413 XY= 0.0000 XZ= 2.7688 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3531 YY= -4.9992 ZZ= 9.3523 XY= 0.0000 XZ= 2.7688 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.5693 YYY= 0.0000 ZZZ= -30.5018 XYY= -2.9109 XXY= 0.0000 XXZ= -20.1873 XZZ= 3.0311 YZZ= 0.0000 YYZ= -21.2282 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.6887 YYYY= -10.9173 ZZZZ= -265.4601 XXXY= 0.0000 XXXZ= -29.8589 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -17.1092 ZZZY= 0.0000 XXYY= -5.6136 XXZZ= -58.0788 YYZZ= -58.4321 XXYZ= 0.0000 YYXZ= -10.0906 ZZXY= 0.0000 N-N= 7.759806202943D+01 E-N=-8.793208224822D+02 KE= 2.392960869900D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.78829 29.12682 2 O -10.87146 15.96738 3 O -5.10238 2.69484 4 O -3.65411 5.09887 5 O -3.58458 5.09884 6 O -3.58453 5.09884 7 O -1.69237 2.93436 8 O -1.13351 7.43333 9 O -1.06358 9.72691 10 O -1.06357 9.72678 11 O -1.05102 4.23917 12 O -1.03392 9.85752 13 O -1.03392 9.85753 14 O -0.96505 2.65696 15 O -0.96397 2.20679 16 O -0.96397 2.20712 17 V -0.61381 0.76179 18 V -0.56603 1.97721 19 V -0.56603 1.97721 20 V -0.41172 0.70082 21 V -0.41172 0.70082 22 V -0.34571 0.88988 23 V -0.28423 0.70373 24 V -0.20183 0.20561 25 V -0.20183 0.20562 26 V -0.18977 0.16328 27 V -0.10984 1.21922 28 V -0.10984 1.21925 29 V 0.03989 2.50532 30 V 0.18662 3.81574 31 V 0.18662 3.81586 32 V 0.18735 3.26802 33 V 0.18735 3.26786 34 V 0.21629 2.58547 35 V 0.25715 2.85013 36 V 0.39259 2.94052 37 V 0.39259 2.94048 38 V 0.41634 3.99797 39 V 1.04417 3.49611 40 V 2.28114 2.10469 Orbital energies and kinetic energies (beta): 1 2 1 O -19.78829 29.12690 2 O -10.86718 15.96924 3 O -5.05446 2.69138 4 O -3.56276 5.09360 5 O -3.55483 5.09851 6 O -3.55482 5.09851 7 O -1.69045 2.93632 8 O -1.06773 2.57705 9 O -1.04798 9.63847 10 O -1.04792 9.63804 11 O -1.00810 9.80001 12 O -1.00810 9.79999 13 O -0.97891 3.36353 14 O -0.96248 2.26616 15 O -0.96248 2.26636 16 V -0.82072 7.61573 17 V -0.60609 0.82426 18 V -0.55943 1.93987 19 V -0.55943 1.93988 20 V -0.40816 0.71119 21 V -0.40815 0.71116 22 V -0.33730 1.02911 23 V -0.28276 0.69934 24 V -0.20089 0.20586 25 V -0.20088 0.20588 26 V -0.18715 0.17177 27 V -0.10685 1.23227 28 V -0.10685 1.23227 29 V 0.05069 2.54693 30 V 0.18886 3.28759 31 V 0.18887 3.28769 32 V 0.19632 3.87343 33 V 0.19632 3.87346 34 V 0.22190 2.46764 35 V 0.26538 3.16270 36 V 0.39320 2.96376 37 V 0.39320 2.96389 38 V 0.44373 4.28737 39 V 1.04854 3.53718 40 V 2.28435 2.11038 Total kinetic energy from orbitals= 2.392960869900D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00000 -0.00181 -0.00064 -0.00060 2 C(13) 0.22553 253.53365 90.46710 84.56972 3 O(17) -0.01410 8.54538 3.04921 2.85043 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -1.729804 -2.037585 3.767389 2 Atom -0.062794 -0.073777 0.136571 3 Atom -0.128937 -0.151379 0.280316 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 1.329226 0.000000 2 Atom 0.000000 0.048060 0.000000 3 Atom 0.000000 0.098415 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -2.0376 -288.485 -102.939 -96.228 0.0000 1.0000 0.0000 1 Cu(63) Bbb -2.0343 -288.025 -102.775 -96.075 0.9747 0.0000 -0.2233 Bcc 4.0719 576.510 205.713 192.303 0.2233 0.0000 0.9747 Baa -0.0738 -9.900 -3.533 -3.302 0.0000 1.0000 0.0000 2 C(13) Bbb -0.0738 -9.900 -3.533 -3.302 0.9749 0.0000 -0.2227 Bcc 0.1476 19.800 7.065 6.605 0.2227 0.0000 0.9749 Baa -0.1514 10.954 3.909 3.654 0.0000 1.0000 0.0000 3 O(17) Bbb -0.1514 10.953 3.908 3.654 0.9750 0.0000 -0.2223 Bcc 0.3028 -21.907 -7.817 -7.307 0.2223 0.0000 0.9750 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jun 3 22:52:57 2008, MaxMem= 1468006400 cpu: 2.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: Cu1CONBOTp2 Storage needed: 5014 in NPA, 6551 in NBO (1468006337 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 Cu 1 S Cor( 3S) 1.99899 2 Cu 1 S Val( 4S) 0.09940 3 Cu 1 S Ryd( 5S) 0.00031 4 Cu 1 px Cor( 3p) 1.99987 5 Cu 1 px Val( 4p) 0.00061 6 Cu 1 px Ryd( 5p) 0.00001 7 Cu 1 py Cor( 3p) 1.99991 8 Cu 1 py Val( 4p) 0.00006 9 Cu 1 py Ryd( 5p) 0.00000 10 Cu 1 pz Cor( 3p) 1.99924 11 Cu 1 pz Val( 4p) 0.01043 12 Cu 1 pz Ryd( 5p) 0.00014 13 Cu 1 dxy Val( 3d) 1.99976 14 Cu 1 dxy Ryd( 4d) 0.00002 15 Cu 1 dxz Val( 3d) 1.89138 16 Cu 1 dxz Ryd( 4d) 0.00029 17 Cu 1 dyz Val( 3d) 1.99571 18 Cu 1 dyz Ryd( 4d) 0.00005 19 Cu 1 dx2y2 Val( 3d) 1.99841 20 Cu 1 dx2y2 Ryd( 4d) 0.00002 21 Cu 1 dz2 Val( 3d) 1.36747 22 Cu 1 dz2 Ryd( 4d) 0.00152 23 C 2 S Cor( 1S) 1.99941 24 C 2 S Val( 2S) 1.31767 25 C 2 S Ryd( 3S) 0.02317 26 C 2 px Val( 2p) 0.63671 27 C 2 px Ryd( 3p) 0.00130 28 C 2 py Val( 2p) 0.62062 29 C 2 py Ryd( 3p) 0.00061 30 C 2 pz Val( 2p) 0.92703 31 C 2 pz Ryd( 3p) 0.01363 32 O 3 S Cor( 1S) 1.99986 33 O 3 S Val( 2S) 1.75025 34 O 3 S Ryd( 3S) 0.00570 35 O 3 px Val( 2p) 1.39268 36 O 3 px Ryd( 3p) 0.00006 37 O 3 py Val( 2p) 1.38323 38 O 3 py Ryd( 3p) 0.00002 39 O 3 pz Val( 2p) 1.56372 40 O 3 pz Ryd( 3p) 0.00072 [ 10 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on Cu 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 1.63640 17.99801 9.36323 0.00237 27.36360 C 2 0.45985 1.99941 3.50203 0.03871 5.54015 O 3 -0.09625 1.99986 6.08989 0.00650 8.09625 ======================================================================= * Total * 2.00000 21.99728 18.95514 0.04758 41.00000 Natural Population -------------------------------------------------------- Effective Core 10.00000 Core 11.99728 ( 99.9773% of 12) Valence 18.95514 ( 99.7639% of 19) Natural Minimal Basis 40.95242 ( 99.8840% of 41) Natural Rydberg Basis 0.04758 ( 0.1160% of 41) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.10)3d( 9.25)4p( 0.01) C 2 [core]2S( 1.32)2p( 2.18)3S( 0.02)3p( 0.02) O 3 [core]2S( 1.75)2p( 4.34)3S( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3675 0.0276 2. C 0.3675 0.0000 2.5794 3. O 0.0276 2.5794 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.3950 2. C 2.9469 3. O 2.6070 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.3448 0.0026 2. C 0.3448 0.0000 1.4213 3. O 0.0026 1.4213 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.3475 2. C 1.7661 3. O 1.4239 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 -0.0786 0.3386 2. C -0.0786 0.0000 0.8995 3. O 0.3386 0.8995 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.2599 2. C 0.8208 3. O 1.2380 *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 0.99966 -5.09408 2 Cu 1 S Val( 4S) 0.06135 -0.53683 3 Cu 1 S Ryd( 5S) 0.00017 0.25913 4 Cu 1 px Cor( 3p) 0.99995 -3.58772 5 Cu 1 px Val( 4p) 0.00037 -0.41773 6 Cu 1 px Ryd( 5p) 0.00001 -0.17260 7 Cu 1 py Cor( 3p) 0.99995 -3.58435 8 Cu 1 py Val( 4p) 0.00003 -0.42259 9 Cu 1 py Ryd( 5p) 0.00000 -0.18631 10 Cu 1 pz Cor( 3p) 0.99977 -3.64770 11 Cu 1 pz Val( 4p) 0.00637 -0.33043 12 Cu 1 pz Ryd( 5p) 0.00008 0.07357 13 Cu 1 dxy Val( 3d) 0.99989 -1.03527 14 Cu 1 dxy Ryd( 4d) 0.00001 0.19112 15 Cu 1 dxz Val( 3d) 0.99781 -1.06618 16 Cu 1 dxz Ryd( 4d) 0.00012 0.32846 17 Cu 1 dyz Val( 3d) 0.99794 -1.05976 18 Cu 1 dyz Ryd( 4d) 0.00004 0.27194 19 Cu 1 dx2y2 Val( 3d) 0.99989 -1.03534 20 Cu 1 dx2y2 Ryd( 4d) 0.00001 0.19180 21 Cu 1 dz2 Val( 3d) 0.99708 -1.09936 22 Cu 1 dz2 Ryd( 4d) 0.00055 0.61330 23 C 2 S Cor( 1S) 0.99980 -10.79104 24 C 2 S Val( 2S) 0.71828 -0.93395 25 C 2 S Ryd( 3S) 0.01254 0.36948 26 C 2 px Val( 2p) 0.32939 -0.66588 27 C 2 px Ryd( 3p) 0.00065 -0.07598 28 C 2 py Val( 2p) 0.31951 -0.66992 29 C 2 py Ryd( 3p) 0.00029 -0.11360 30 C 2 pz Val( 2p) 0.50799 -0.59210 31 C 2 pz Ryd( 3p) 0.00704 0.59980 32 O 3 S Cor( 1S) 0.99994 -19.53782 33 O 3 S Val( 2S) 0.87513 -1.50300 34 O 3 S Ryd( 3S) 0.00297 1.26831 35 O 3 px Val( 2p) 0.68819 -0.82878 36 O 3 px Ryd( 3p) 0.00003 0.26366 37 O 3 py Val( 2p) 0.68232 -0.82509 38 O 3 py Ryd( 3p) 0.00002 0.26499 39 O 3 pz Val( 2p) 0.79451 -0.89575 40 O 3 pz Ryd( 3p) 0.00036 0.23915 [ 5 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 0.43895 8.99934 5.06073 0.00098 14.06105 C 2 0.10451 0.99980 1.87517 0.02052 2.89549 O 3 -0.04346 0.99994 3.04014 0.00338 4.04346 ======================================================================= * Total * 0.50000 10.99907 9.97604 0.02489 21.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99907 ( 99.9845% of 6) Valence 9.97604 ( 99.7604% of 10) Natural Minimal Basis 20.97511 ( 99.8815% of 21) Natural Rydberg Basis 0.02489 ( 0.1185% of 21) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.06)3d( 4.99)4p( 0.01) C 2 [core]2S( 0.72)2p( 1.16)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.88)2p( 2.17) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.0644 0.0031 2. C 0.0644 0.0000 0.6523 3. O 0.0031 0.6523 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.0675 2. C 0.7168 3. O 0.6554 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.1712 0.0011 2. C 0.1712 0.0000 0.7074 3. O 0.0011 0.7074 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.1723 2. C 0.8786 3. O 0.7085 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.0380 0.0519 2. C 0.0380 0.0000 0.4478 3. O 0.0519 0.4478 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.0899 2. C 0.4859 3. O 0.4997 NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 20.92389 0.07611 6 3 0 7 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 5.00000 Core 5.99907 ( 99.984% of 6) Valence Lewis 9.92483 ( 99.248% of 10) ================== ============================ Total Lewis 20.92389 ( 99.638% of 21) ----------------------------------------------------- Valence non-Lewis 0.07140 ( 0.340% of 21) Rydberg non-Lewis 0.00471 ( 0.022% of 21) ================== ============================ Total non-Lewis 0.07611 ( 0.362% of 21) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99997) BD ( 1) C 2 - O 3 ( 31.83%) 0.5642* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0003 -0.0001 0.9743 -0.0292 0.0000 0.0000 -0.2234 0.0067 ( 68.17%) 0.8256* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0005 0.0000 0.9750 -0.0047 0.0000 0.0000 -0.2222 0.0011 2. (0.99997) BD ( 2) C 2 - O 3 ( 31.83%) 0.5642* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0300 0.0000 0.0000 ( 68.17%) 0.8256* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0048 0.0000 0.0000 3. (0.99958) BD ( 3) C 2 - O 3 ( 31.74%) 0.5633* C 2 s( 36.10%)p 1.77( 63.90%) 0.0000 0.5789 0.1608 0.1783 -0.0142 0.0000 0.0000 0.7766 -0.0623 ( 68.26%) 0.8262* O 3 s( 38.64%)p 1.59( 61.36%) 0.0000 0.6197 -0.0492 -0.1738 0.0018 0.0000 0.0000 -0.7638 0.0078 4. (0.99966) CR ( 1)Cu 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 5. (0.99995) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99995) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.99977) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 8. (0.99980) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 9. (0.99994) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 10. (1.00000) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9746 -0.0021 0.0000 0.0000 -0.2239 0.0005 0.0000 0.0000 0.0000 0.0000 11. (1.00000) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2182 0.0005 0.0000 0.0000 0.9749 -0.0021 0.0434 -0.0001 12. (0.99932) LP ( 3)Cu 1 s( 0.24%)p 0.02( 0.00%)d99.99( 99.76%) 0.0001 0.0488 0.0000 0.0000 0.0011 0.0010 0.0000 0.0000 0.0000 0.0001 0.0046 0.0042 0.0000 0.0000 -0.3783 0.0039 0.0000 0.0000 -0.0435 0.0004 -0.9233 0.0095 13. (0.99788) LP ( 4)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0045 -0.0006 0.0000 0.0000 0.0000 0.2239 -0.0010 0.0000 0.0000 0.9746 -0.0045 0.0000 0.0000 0.0000 0.0000 14. (0.99788) LP ( 5)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0043 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0001 0.0000 0.0000 0.8994 -0.0041 0.0000 0.0000 0.2182 -0.0010 -0.3788 0.0018 15. (0.06605) LP*( 6)Cu 1 s( 89.27%)p 0.11( 10.05%)d 0.01( 0.67%) 0.0000 0.9448 0.0068 0.0000 0.0709 0.0005 0.0000 0.0000 0.0000 0.0000 0.3090 0.0022 0.0000 0.0000 0.0183 0.0251 0.0000 0.0000 0.0021 0.0029 0.0448 0.0613 16. (0.00037) LP*( 7)Cu 1 s( 37.21%)p 0.39( 14.39%)d 1.30( 48.40%) 0.0000 0.0072 0.6099 0.0000 0.0226 0.0812 0.0000 0.0000 0.0000 0.0000 0.1067 0.3541 0.0000 0.0000 -0.0018 -0.2627 0.0000 0.0000 -0.0002 -0.0301 -0.0044 -0.6435 17. (0.00012) LP*( 8)Cu 1 s( 28.14%)p 0.89( 25.17%)d 1.66( 46.69%) 0.0000 -0.1685 0.5030 0.0000 0.0779 0.0809 0.0000 0.0000 0.0000 0.0000 0.3367 0.3545 0.0000 0.0000 0.0007 0.2592 0.0000 0.0000 0.0001 0.0299 0.0018 0.6315 18. (0.00003) LP*( 9)Cu 1 s( 0.63%)p64.98( 40.66%)d93.85( 58.72%) 19. (0.93465) LP ( 1) C 2 s( 65.51%)p 0.53( 34.49%) 0.0004 0.8080 -0.0476 -0.1301 -0.0158 0.0000 0.0000 -0.5683 -0.0686 20. (0.99557) LP ( 1) O 3 s( 61.64%)p 0.62( 38.36%) -0.0002 0.7847 0.0266 0.1380 0.0030 0.0000 0.0000 0.6036 0.0132 21. (0.00003) RY*( 1)Cu 1 s( 0.00%)p 1.00( 37.86%)d 1.64( 62.14%) 22. (0.00003) RY*( 2)Cu 1 s( 10.02%)p 8.25( 82.66%)d 0.73( 7.32%) 23. (0.00000) RY*( 3)Cu 1 s( 0.14%)p99.99( 61.81%)d99.99( 38.05%) 24. (0.00000) RY*( 4)Cu 1 s( 32.48%)p 2.05( 66.61%)d 0.03( 0.91%) 25. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 1.00( 1.22%)d80.82( 98.78%) 26. (0.00000) RY*( 6)Cu 1 s( 1.87%)p52.01( 97.49%)d 0.34( 0.64%) 27. (0.00000) RY*( 7)Cu 1 s( 0.00%)p 1.00( 61.54%)d 0.63( 38.46%) 28. (0.00000) RY*( 8)Cu 1 s( 0.00%)p 1.00( 1.16%)d85.29( 98.84%) 29. (0.00000) RY*( 9)Cu 1 s( 0.00%)p 1.00( 99.38%)d 0.01( 0.62%) 30. (0.00336) RY*( 1) C 2 s( 65.25%)p 0.53( 34.75%) 0.0000 -0.1001 0.8015 -0.0301 -0.1278 0.0000 0.0000 -0.1316 -0.5594 31. (0.00052) RY*( 2) C 2 s( 33.14%)p 2.02( 66.86%) 0.0000 0.0447 0.5739 -0.0185 0.1820 0.0000 0.0000 -0.0810 0.7928 32. (0.00000) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%) 34. (0.00070) RY*( 1) O 3 s( 85.62%)p 0.17( 14.38%) 0.0000 0.0148 0.9252 -0.0112 -0.0824 0.0000 0.0000 -0.0491 -0.3667 35. (0.00006) RY*( 2) O 3 s( 14.10%)p 6.09( 85.90%) 36. (0.00000) RY*( 3) O 3 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*( 4) O 3 s( 0.00%)p 1.00(100.00%) 38. (0.00216) BD*( 1) C 2 - O 3 ( 68.17%) 0.8256* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0003 -0.0001 0.9743 -0.0292 0.0000 0.0000 -0.2234 0.0067 ( 31.83%) -0.5642* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0005 0.0000 0.9750 -0.0047 0.0000 0.0000 -0.2222 0.0011 39. (0.00216) BD*( 2) C 2 - O 3 ( 68.17%) 0.8256* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0300 0.0000 0.0000 ( 31.83%) -0.5642* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0048 0.0000 0.0000 40. (0.00051) BD*( 3) C 2 - O 3 ( 68.26%) 0.8262* C 2 s( 36.10%)p 1.77( 63.90%) 0.0000 0.5789 0.1608 0.1783 -0.0142 0.0000 0.0000 0.7766 -0.0623 ( 31.74%) -0.5633* O 3 s( 38.64%)p 1.59( 61.36%) 0.0000 0.6197 -0.0492 -0.1738 0.0018 0.0000 0.0000 -0.7638 0.0078 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 2 - O 3 12.9 0.0 77.1 180.0 90.0 77.2 180.0 90.0 2. BD ( 2) C 2 - O 3 12.9 0.0 90.0 90.0 90.0 90.0 90.0 90.0 19. LP ( 1) C 2 -- -- 167.1 180.0 -- -- -- -- 20. LP ( 1) O 3 -- -- 12.9 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol (Intermolecular threshold: 0.03 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 15. LP*( 6)Cu 1 / 16. LP*( 7)Cu 1 4.36 1.35 0.376 15. LP*( 6)Cu 1 / 22. RY*( 2)Cu 1 7.65 0.17 0.176 from unit 1 to unit 2 4. CR ( 1)Cu 1 / 30. RY*( 1) C 2 0.10 5.06 0.029 4. CR ( 1)Cu 1 / 40. BD*( 3) C 2 - O 3 0.86 5.23 0.084 5. CR ( 2)Cu 1 / 38. BD*( 1) C 2 - O 3 0.08 3.06 0.019 6. CR ( 3)Cu 1 / 39. BD*( 2) C 2 - O 3 0.08 3.06 0.020 7. CR ( 4)Cu 1 / 40. BD*( 3) C 2 - O 3 0.23 3.79 0.037 12. LP ( 3)Cu 1 / 30. RY*( 1) C 2 0.04 1.07 0.008 12. LP ( 3)Cu 1 / 31. RY*( 2) C 2 0.64 2.11 0.046 12. LP ( 3)Cu 1 / 35. RY*( 2) O 3 0.03 1.54 0.009 12. LP ( 3)Cu 1 / 40. BD*( 3) C 2 - O 3 0.06 1.24 0.011 13. LP ( 4)Cu 1 / 39. BD*( 2) C 2 - O 3 0.72 0.54 0.025 14. LP ( 5)Cu 1 / 38. BD*( 1) C 2 - O 3 0.72 0.54 0.025 15. LP*( 6)Cu 1 / 30. RY*( 1) C 2 0.79 0.40 0.086 15. LP*( 6)Cu 1 / 31. RY*( 2) C 2 1.54 1.45 0.231 15. LP*( 6)Cu 1 / 34. RY*( 1) O 3 0.11 1.51 0.062 15. LP*( 6)Cu 1 / 35. RY*( 2) O 3 0.34 0.88 0.085 15. LP*( 6)Cu 1 / 40. BD*( 3) C 2 - O 3 0.70 0.58 0.099 from unit 2 to unit 1 3. BD ( 3) C 2 - O 3 / 15. LP*( 6)Cu 1 0.42 1.30 0.030 3. BD ( 3) C 2 - O 3 / 16. LP*( 7)Cu 1 0.23 2.65 0.031 3. BD ( 3) C 2 - O 3 / 17. LP*( 8)Cu 1 0.07 1.89 0.015 8. CR ( 1) C 2 / 15. LP*( 6)Cu 1 0.51 10.35 0.095 8. CR ( 1) C 2 / 17. LP*( 8)Cu 1 0.03 10.95 0.024 8. CR ( 1) C 2 / 22. RY*( 2)Cu 1 0.12 10.52 0.045 19. LP ( 1) C 2 / 15. LP*( 6)Cu 1 27.44 0.59 0.161 19. LP ( 1) C 2 / 16. LP*( 7)Cu 1 2.62 1.95 0.093 19. LP ( 1) C 2 / 17. LP*( 8)Cu 1 0.06 1.19 0.011 19. LP ( 1) C 2 / 18. LP*( 9)Cu 1 0.07 1.02 0.011 19. LP ( 1) C 2 / 22. RY*( 2)Cu 1 1.61 0.76 0.046 19. LP ( 1) C 2 / 24. RY*( 4)Cu 1 0.04 0.85 0.007 20. LP ( 1) O 3 / 15. LP*( 6)Cu 1 0.26 0.81 0.019 within unit 2 3. BD ( 3) C 2 - O 3 / 30. RY*( 1) C 2 0.39 1.70 0.032 8. CR ( 1) C 2 / 34. RY*( 1) O 3 0.27 11.86 0.071 8. CR ( 1) C 2 / 35. RY*( 2) O 3 0.35 11.23 0.079 8. CR ( 1) C 2 / 40. BD*( 3) C 2 - O 3 0.35 10.93 0.078 9. CR ( 1) O 3 / 30. RY*( 1) C 2 1.79 19.50 0.237 19. LP ( 1) C 2 / 30. RY*( 1) C 2 0.33 1.00 0.024 19. LP ( 1) C 2 / 31. RY*( 2) C 2 1.02 2.04 0.060 19. LP ( 1) C 2 / 34. RY*( 1) O 3 0.53 2.10 0.043 19. LP ( 1) C 2 / 40. BD*( 3) C 2 - O 3 0.28 1.17 0.023 20. LP ( 1) O 3 / 30. RY*( 1) C 2 3.38 1.22 0.081 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cu) 4. CR ( 1)Cu 1 0.99966 -5.09409 40(r),30(r) 5. CR ( 2)Cu 1 0.99995 -3.58772 38(r) 6. CR ( 3)Cu 1 0.99995 -3.58435 39(r) 7. CR ( 4)Cu 1 0.99977 -3.64770 40(r) 10. LP ( 1)Cu 1 1.00000 -1.03392 11. LP ( 2)Cu 1 1.00000 -1.03392 12. LP ( 3)Cu 1 0.99932 -1.10588 31(r),15(g),40(r),30(r) 35(r) 13. LP ( 4)Cu 1 0.99788 -1.06115 39(r) 14. LP ( 5)Cu 1 0.99788 -1.06114 38(r) 15. LP*( 6)Cu 1 0.06605 -0.43993 16. LP*( 7)Cu 1 0.00037 0.91229 17. LP*( 8)Cu 1 0.00012 0.15958 18. LP*( 9)Cu 1 0.00003 -0.01337 21. RY*( 1)Cu 1 0.00003 0.00404 22. RY*( 2)Cu 1 0.00003 -0.27267 23. RY*( 3)Cu 1 0.00000 -0.15334 24. RY*( 4)Cu 1 0.00000 -0.18557 25. RY*( 5)Cu 1 0.00000 0.18001 26. RY*( 6)Cu 1 0.00000 -0.17856 27. RY*( 7)Cu 1 0.00000 -0.15154 28. RY*( 8)Cu 1 0.00000 0.18028 29. RY*( 9)Cu 1 0.00000 -0.17831 ------------------------------- Total Lewis 13.99442 ( 99.5261%) Valence non-Lewis 0.06657 ( 0.4734%) Rydberg non-Lewis 0.00006 ( 0.0004%) ------------------------------- Total unit 1 14.06105 (100.0000%) Charge unit 1 0.43895 Molecular unit 2 (CO) 1. BD ( 1) C 2 - O 3 0.99997 -0.96527 2. BD ( 2) C 2 - O 3 0.99997 -0.96527 3. BD ( 3) C 2 - O 3 0.99958 -1.73494 15(r),30(g),16(r),17(r) 8. CR ( 1) C 2 0.99980 -10.79064 15(r),35(v),40(g),34(v) 22(r),17(r) 9. CR ( 1) O 3 0.99994 -19.53845 30(v) 19. LP ( 1) C 2 0.93465 -1.03356 15(r),16(r),22(r),31(g) 34(v),30(g),40(g),18(r) 17(r),24(r) 20. LP ( 1) O 3 0.99557 -1.25329 30(v),15(r) 30. RY*( 1) C 2 0.00336 -0.03716 31. RY*( 2) C 2 0.00052 1.00675 32. RY*( 3) C 2 0.00000 -0.11763 33. RY*( 4) C 2 0.00000 -0.11762 34. RY*( 1) O 3 0.00070 1.06598 35. RY*( 2) O 3 0.00006 0.43626 36. RY*( 3) O 3 0.00000 0.26451 37. RY*( 4) O 3 0.00000 0.26451 38. BD*( 1) C 2 - O 3 0.00216 -0.52525 39. BD*( 2) C 2 - O 3 0.00216 -0.52524 40. BD*( 3) C 2 - O 3 0.00051 0.13877 ------------------------------- Total Lewis 6.92948 ( 99.8635%) Valence non-Lewis 0.00483 ( 0.0696%) Rydberg non-Lewis 0.00464 ( 0.0669%) ------------------------------- Total unit 2 6.93895 (100.0000%) Charge unit 2 0.06105 Sorting of NBOs: 9 8 4 7 5 6 3 20 12 13 Sorting of NBOs: 14 11 10 19 1 2 38 39 15 22 Sorting of NBOs: 24 26 29 23 27 32 33 30 18 21 Sorting of NBOs: 40 17 25 28 36 37 35 16 31 34 Reordering of NBOs for storage: 9 8 4 7 5 6 3 20 12 13 Reordering of NBOs for storage: 14 11 10 19 1 2 38 39 15 18 Reordering of NBOs for storage: 40 17 16 22 24 26 29 23 27 32 Reordering of NBOs for storage: 33 30 21 25 28 36 37 35 31 34 Labels of output orbitals: CR CR CR CR CR CR BD LP LP LP LP LP LP LP BD BD BD* BD* LP* LP* Labels of output orbitals: BD* LP* LP* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cu 1 S Cor( 3S) 0.99933 -5.04632 2 Cu 1 S Val( 4S) 0.03805 -0.52850 3 Cu 1 S Ryd( 5S) 0.00014 0.26014 4 Cu 1 px Cor( 3p) 0.99993 -3.55488 5 Cu 1 px Val( 4p) 0.00025 -0.41431 6 Cu 1 px Ryd( 5p) 0.00000 -0.17169 7 Cu 1 py Cor( 3p) 0.99995 -3.55464 8 Cu 1 py Val( 4p) 0.00003 -0.41928 9 Cu 1 py Ryd( 5p) 0.00000 -0.18544 10 Cu 1 pz Cor( 3p) 0.99946 -3.55905 11 Cu 1 pz Val( 4p) 0.00406 -0.32540 12 Cu 1 pz Ryd( 5p) 0.00006 0.07516 13 Cu 1 dxy Val( 3d) 0.99987 -1.00994 14 Cu 1 dxy Ryd( 4d) 0.00001 0.20048 15 Cu 1 dxz Val( 3d) 0.89356 -1.01801 16 Cu 1 dxz Ryd( 4d) 0.00017 0.33668 17 Cu 1 dyz Val( 3d) 0.99777 -1.04344 18 Cu 1 dyz Ryd( 4d) 0.00001 0.27548 19 Cu 1 dx2y2 Val( 3d) 0.99852 -1.00958 20 Cu 1 dx2y2 Ryd( 4d) 0.00002 0.20123 21 Cu 1 dz2 Val( 3d) 0.37039 -0.89119 22 Cu 1 dz2 Ryd( 4d) 0.00097 0.64502 23 C 2 S Cor( 1S) 0.99961 -10.78693 24 C 2 S Val( 2S) 0.59939 -0.91074 25 C 2 S Ryd( 3S) 0.01063 0.37690 26 C 2 px Val( 2p) 0.30732 -0.65214 27 C 2 px Ryd( 3p) 0.00065 -0.07377 28 C 2 py Val( 2p) 0.30111 -0.65674 29 C 2 py Ryd( 3p) 0.00032 -0.11145 30 C 2 pz Val( 2p) 0.41904 -0.56825 31 C 2 pz Ryd( 3p) 0.00659 0.60303 32 O 3 S Cor( 1S) 0.99993 -19.53783 33 O 3 S Val( 2S) 0.87512 -1.50329 34 O 3 S Ryd( 3S) 0.00273 1.26902 35 O 3 px Val( 2p) 0.70450 -0.83279 36 O 3 px Ryd( 3p) 0.00002 0.26332 37 O 3 py Val( 2p) 0.70091 -0.82982 38 O 3 py Ryd( 3p) 0.00001 0.26452 39 O 3 pz Val( 2p) 0.76921 -0.88649 40 O 3 pz Ryd( 3p) 0.00035 0.24111 [ 5 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cu 1 1.19744 8.99867 4.30250 0.00138 13.30256 C 2 0.35534 0.99961 1.62686 0.01819 2.64466 O 3 -0.05279 0.99993 3.04975 0.00312 4.05279 ======================================================================= * Total * 1.50000 10.99821 8.97911 0.02269 20.00000 Natural Population -------------------------------------------------------- Effective Core 5.00000 Core 5.99821 ( 99.9701% of 6) Valence 8.97911 ( 99.7678% of 9) Natural Minimal Basis 19.97731 ( 99.8866% of 20) Natural Rydberg Basis 0.02269 ( 0.1134% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cu 1 [core]4S( 0.04)3d( 4.26) C 2 [core]2S( 0.60)2p( 1.03)3S( 0.01)3p( 0.01) O 3 [core]2S( 0.88)2p( 2.17) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.1997 0.0207 2. C 0.1997 0.0000 0.6403 3. O 0.0207 0.6403 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cu 0.2204 2. C 0.8400 3. O 0.6609 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 0.1736 0.0016 2. C 0.1736 0.0000 0.7139 3. O 0.0016 0.7139 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cu 0.1752 2. C 0.8875 3. O 0.7155 MO bond order: Atom 1 2 3 ---- ------ ------ ------ 1. Cu 0.0000 -0.1166 0.2867 2. C -0.1166 0.0000 0.4516 3. O 0.2867 0.4516 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cu 0.1700 2. C 0.3350 3. O 0.7383 NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 19.95415 0.04585 6 4 0 5 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 5.00000 Core 5.99821 ( 99.970% of 6) Valence Lewis 8.95594 ( 99.510% of 9) ================== ============================ Total Lewis 19.95415 ( 99.771% of 20) ----------------------------------------------------- Valence non-Lewis 0.04199 ( 0.210% of 20) Rydberg non-Lewis 0.00386 ( 0.019% of 20) ================== ============================ Total non-Lewis 0.04585 ( 0.229% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.98626) BD ( 1)Cu 1 - C 2 ( 29.47%) 0.5429*Cu 1 s( 13.29%)p 0.11( 1.48%)d 6.41( 85.24%) 0.0000 0.3645 -0.0041 0.0000 0.0272 -0.0006 0.0000 0.0000 0.0000 0.0000 0.1185 -0.0027 0.0000 0.0000 0.3475 0.0221 0.0000 0.0000 0.0395 0.0025 0.8524 0.0541 ( 70.53%) 0.8398* C 2 s( 48.45%)p 1.06( 51.55%) -0.0001 0.6921 -0.0741 -0.1598 -0.0136 0.0000 0.0000 -0.6973 -0.0592 2. (0.99997) BD ( 1) C 2 - O 3 ( 29.98%) 0.5475* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 -0.0001 0.9742 -0.0318 0.0000 0.0000 -0.2234 0.0073 ( 70.02%) 0.8368* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0004 0.0000 0.9750 -0.0027 0.0000 0.0000 -0.2224 0.0006 3. (0.99997) BD ( 2) C 2 - O 3 ( 29.98%) 0.5475* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0326 0.0000 0.0000 ( 70.02%) 0.8368* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0028 0.0000 0.0000 4. (0.99500) BD ( 3) C 2 - O 3 ( 33.02%) 0.5746* C 2 s( 53.10%)p 0.88( 46.90%) -0.0001 0.7129 0.1510 0.1522 -0.0171 0.0000 0.0000 0.6633 -0.0747 ( 66.98%) 0.8184* O 3 s( 34.01%)p 1.94( 65.99%) 0.0000 0.5815 -0.0445 -0.1804 0.0008 0.0000 0.0000 -0.7921 0.0037 5. (0.99933) CR ( 1)Cu 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99993) CR ( 2)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 7. (0.99995) CR ( 3)Cu 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99946) CR ( 4)Cu 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.99961) CR ( 1) C 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.99993) CR ( 1) O 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.00000) LP ( 1)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9746 0.0036 0.0000 0.0000 -0.2239 -0.0008 0.0000 0.0000 0.0000 0.0000 12. (1.00000) LP ( 2)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2181 -0.0008 0.0000 0.0000 0.9749 0.0036 0.0437 0.0002 13. (0.99767) LP ( 3)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 -0.0001 0.0000 -0.0002 0.0038 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0002 0.0000 0.0000 0.9001 0.0005 0.0000 0.0000 0.2183 0.0001 -0.3770 -0.0002 14. (0.99767) LP ( 4)Cu 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0039 -0.0008 0.0000 0.0000 0.0000 0.2239 0.0001 0.0000 0.0000 0.9746 0.0006 0.0000 0.0000 0.0000 0.0000 15. (0.00370) LP*( 5)Cu 1 s( 72.63%)p 0.12( 8.49%)d 0.26( 18.88%) 0.0000 0.8321 -0.1841 0.0000 0.0597 -0.0274 0.0000 0.0000 0.0000 0.0000 0.2576 -0.1193 0.0000 0.0000 -0.1428 0.0805 0.0000 0.0000 -0.0162 0.0093 -0.3504 0.1970 16. (0.00011) LP*( 6)Cu 1 s( 12.92%)p 0.87( 11.23%)d 5.87( 75.84%) 0.0000 -0.1606 0.3216 0.0000 0.0353 0.0663 0.0000 0.0000 0.0000 0.0000 0.1483 0.2910 0.0000 0.0000 -0.0036 0.3298 0.0000 0.0000 -0.0004 0.0380 -0.0088 0.8050 17. (0.00005) LP*( 7)Cu 1 s( 8.30%)p10.17( 84.44%)d 0.87( 7.26%) 18. (0.00003) LP*( 8)Cu 1 s( 0.00%)p 1.00( 62.87%)d 0.59( 37.13%) 19. (0.97940) LP ( 1) O 3 s( 66.22%)p 0.51( 33.78%) 0.0000 0.8134 0.0241 0.1295 0.0035 0.0000 0.0000 0.5664 0.0153 20. (0.00003) RY*( 1)Cu 1 s( 0.00%)p 1.00( 62.88%)d 0.59( 37.12%) 21. (0.00000) RY*( 2)Cu 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 22. (0.00000) RY*( 3)Cu 1 s( 0.17%)p99.99( 99.53%)d 1.70( 0.30%) 23. (0.00000) RY*( 4)Cu 1 s( 3.75%)p23.91( 89.64%)d 1.76( 6.61%) 24. (0.00000) RY*( 5)Cu 1 s( 0.00%)p 1.00( 1.19%)d83.15( 98.81%) 25. (0.00000) RY*( 6)Cu 1 s( 1.20%)p29.96( 35.89%)d52.52( 62.91%) 26. (0.00000) RY*( 7)Cu 1 s( 0.00%)p 1.00( 35.94%)d 1.78( 64.06%) 27. (0.00000) RY*( 8)Cu 1 s( 0.01%)p 1.00( 1.14%)d86.65( 98.85%) 28. (0.00001) RY*( 9)Cu 1 s( 87.73%)p 0.06( 5.29%)d 0.08( 6.98%) 29. (0.00310) RY*( 1) C 2 s( 58.35%)p 0.71( 41.65%) 0.0000 -0.1065 0.7564 -0.0285 -0.1408 0.0000 0.0000 -0.1244 -0.6167 30. (0.00003) RY*( 2) C 2 s( 40.09%)p 1.49( 59.91%) 31. (0.00000) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%) 33. (0.00061) RY*( 1) O 3 s( 89.63%)p 0.12( 10.37%) 0.0000 0.0107 0.9467 -0.0102 -0.0692 0.0000 0.0000 -0.0445 -0.3111 34. (0.00006) RY*( 2) O 3 s( 10.14%)p 8.87( 89.86%) 35. (0.00000) RY*( 3) O 3 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*( 4) O 3 s( 0.00%)p 1.00(100.00%) 37. (0.01976) BD*( 1)Cu 1 - C 2 ( 70.53%) 0.8398*Cu 1 s( 13.29%)p 0.11( 1.48%)d 6.41( 85.24%) 0.0000 0.3645 -0.0041 0.0000 0.0272 -0.0006 0.0000 0.0000 0.0000 0.0000 0.1185 -0.0027 0.0000 0.0000 0.3475 0.0221 0.0000 0.0000 0.0395 0.0025 0.8524 0.0541 ( 29.47%) -0.5429* C 2 s( 48.45%)p 1.06( 51.55%) -0.0001 0.6921 -0.0741 -0.1598 -0.0136 0.0000 0.0000 -0.6973 -0.0592 38. (0.00237) BD*( 1) C 2 - O 3 ( 70.02%) 0.8368* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 -0.0001 0.9742 -0.0318 0.0000 0.0000 -0.2234 0.0073 ( 29.98%) -0.5475* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0004 0.0000 0.9750 -0.0027 0.0000 0.0000 -0.2224 0.0006 39. (0.00237) BD*( 2) C 2 - O 3 ( 70.02%) 0.8368* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0326 0.0000 0.0000 ( 29.98%) -0.5475* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0028 0.0000 0.0000 40. (0.01359) BD*( 3) C 2 - O 3 ( 66.98%) 0.8184* C 2 s( 53.10%)p 0.88( 46.90%) -0.0001 0.7129 0.1510 0.1522 -0.0171 0.0000 0.0000 0.6633 -0.0747 ( 33.02%) -0.5746* O 3 s( 34.01%)p 1.94( 65.99%) 0.0000 0.5815 -0.0445 -0.1804 0.0008 0.0000 0.0000 -0.7921 0.0037 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) C 2 - O 3 12.9 0.0 77.1 180.0 90.0 77.2 180.0 90.0 3. BD ( 2) C 2 - O 3 12.9 0.0 90.0 90.0 90.0 90.0 90.0 90.0 19. LP ( 1) O 3 -- -- 12.9 0.0 -- -- -- -- The molecular units found in the alpha and beta manifolds are inequivalent. For labelling purposes, the molecular units of the beta system will be used. Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cu 1 - C 2 / 29. RY*( 1) C 2 0.36 1.01 0.024 1. BD ( 1)Cu 1 - C 2 / 33. RY*( 1) O 3 1.73 2.16 0.078 1. BD ( 1)Cu 1 - C 2 / 40. BD*( 3) C 2 - O 3 9.71 1.15 0.134 4. BD ( 3) C 2 - O 3 / 15. LP*( 5)Cu 1 1.02 1.52 0.050 4. BD ( 3) C 2 - O 3 / 29. RY*( 1) C 2 0.50 1.68 0.037 5. CR ( 1)Cu 1 / 37. BD*( 1)Cu 1 - C 2 0.97 4.35 0.083 5. CR ( 1)Cu 1 / 40. BD*( 3) C 2 - O 3 0.45 5.16 0.061 8. CR ( 4)Cu 1 / 37. BD*( 1)Cu 1 - C 2 0.82 2.87 0.062 9. CR ( 1) C 2 / 34. RY*( 2) O 3 0.38 11.18 0.082 9. CR ( 1) C 2 / 37. BD*( 1)Cu 1 - C 2 2.24 10.10 0.192 10. CR ( 1) O 3 / 29. RY*( 1) C 2 1.85 19.50 0.240 13. LP ( 3)Cu 1 / 38. BD*( 1) C 2 - O 3 0.76 0.53 0.025 14. LP ( 4)Cu 1 / 39. BD*( 2) C 2 - O 3 0.76 0.53 0.025 19. LP ( 1) O 3 / 29. RY*( 1) C 2 3.05 1.24 0.078 19. LP ( 1) O 3 / 37. BD*( 1)Cu 1 - C 2 2.47 0.59 0.048 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (COCu) 1. BD ( 1)Cu 1 - C 2 0.98626 -1.04121 40(g),33(v),29(g) 2. BD ( 1) C 2 - O 3 0.99997 -0.96392 3. BD ( 2) C 2 - O 3 0.99997 -0.96392 4. BD ( 3) C 2 - O 3 0.99500 -1.71845 15(v),29(g) 5. CR ( 1)Cu 1 0.99933 -5.04632 37(g),40(v) 6. CR ( 2)Cu 1 0.99993 -3.55488 7. CR ( 3)Cu 1 0.99995 -3.55464 8. CR ( 4)Cu 1 0.99946 -3.55905 37(g) 9. CR ( 1) C 2 0.99961 -10.78705 37(g),34(v) 10. CR ( 1) O 3 0.99993 -19.53784 29(v) 11. LP ( 1)Cu 1 1.00000 -1.00810 12. LP ( 2)Cu 1 1.00000 -1.00810 13. LP ( 3)Cu 1 0.99767 -1.04534 38(v) 14. LP ( 4)Cu 1 0.99767 -1.04529 39(v) 15. LP*( 5)Cu 1 0.00370 -0.19762 16. LP*( 6)Cu 1 0.00011 0.33287 17. LP*( 7)Cu 1 0.00005 -0.28046 18. LP*( 8)Cu 1 0.00003 -0.16589 19. LP ( 1) O 3 0.97940 -1.27845 29(v),37(v) 20. RY*( 1)Cu 1 0.00003 -0.16595 21. RY*( 2)Cu 1 0.00000 -0.18459 22. RY*( 3)Cu 1 0.00000 -0.17243 23. RY*( 4)Cu 1 0.00000 0.07194 24. RY*( 5)Cu 1 0.00000 0.19087 25. RY*( 6)Cu 1 0.00000 0.04035 26. RY*( 7)Cu 1 0.00000 0.03092 27. RY*( 8)Cu 1 0.00000 0.19109 28. RY*( 9)Cu 1 0.00001 0.18440 29. RY*( 1) C 2 0.00310 -0.03520 30. RY*( 2) C 2 0.00003 1.01557 31. RY*( 3) C 2 0.00000 -0.11598 32. RY*( 4) C 2 0.00000 -0.11597 33. RY*( 1) O 3 0.00061 1.11582 34. RY*( 2) O 3 0.00006 0.39068 35. RY*( 3) O 3 0.00000 0.26425 36. RY*( 4) O 3 0.00000 0.26426 37. BD*( 1)Cu 1 - C 2 0.01976 -0.69196 38. BD*( 1) C 2 - O 3 0.00237 -0.51785 39. BD*( 2) C 2 - O 3 0.00237 -0.51785 40. BD*( 3) C 2 - O 3 0.01359 0.11146 ------------------------------- Total Lewis 19.95415 ( 99.7708%) Valence non-Lewis 0.04199 ( 0.2100%) Rydberg non-Lewis 0.00386 ( 0.0193%) ------------------------------- Total unit 1 20.00000 (100.0000%) Charge unit 1 1.50000 Sorting of NBOs: 10 9 5 8 6 7 4 19 13 14 Sorting of NBOs: 1 11 12 2 3 37 38 39 17 15 Sorting of NBOs: 21 22 20 18 31 32 29 26 25 23 Sorting of NBOs: 40 28 24 27 35 36 16 34 30 33 Reordering of NBOs for storage: 10 9 5 8 6 7 4 19 13 14 Reordering of NBOs for storage: 1 11 12 2 3 37 38 39 17 15 Reordering of NBOs for storage: 18 40 16 21 22 20 31 32 29 26 Reordering of NBOs for storage: 25 23 28 24 27 35 36 34 30 33 Labels of output orbitals: CR CR CR CR CR CR BD LP LP LP BD LP LP BD BD BD* BD* BD* LP* LP* Labels of output orbitals: LP* BD* LP* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Leave Link 607 at Tue Jun 3 22:53:06 2008, MaxMem= 1468006400 cpu: 8.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) 1\1\GINC-CO-COMPUTE2\FOpt\UB3LYP\LANL2DZ\C1Cu1O1(2+,2)\ZNAMESKI\03-Jun -2008\0\\#P B3LYP/LANL2DZ Opt(VeryTight) SCF=Tight Int=FineGrid nosymm Pop(Full,NBOread,SaveNBOs) Geom=AllCheck\\Cu1CONBOTp2\\2,2\Cu,-0.1334 682732,0.,-0.0733107726\C,0.3183020102,0.,1.8939879\O,0.5725736437,0., 3.0066011206\\Version=IA64L-G03RevE.01\HF=-308.4885603\S2=0.751767\S2- 1=0.\S2A=0.750002\RMSD=6.927e-09\RMSF=1.695e-05\Thermal=0.\Dipole=-0.4 872985,0.,-2.1256148\PG=CS [SG(C1Cu1O1)]\\@ YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. Job cpu time: 0 days 0 hours 1 minutes 1.9 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Jun 3 22:53:06 2008.