Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/rds/general/user/rzepa/home/run/10069446/Gau-1632003.inp" -scrdir="/rds/general/user/rzepa/home/run/10069446/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 1632004. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Nov-2020 ****************************************** %nprocshared=20 Will use up to 20 processors via shared memory. %mem=84600MB %NoSave %Chk=/var/tmp/pbs.2535609.pbs/chk.chk %rwf=/var/tmp/pbs.2535609.pbs/rwf ----------------------------------------------------- # opt freq pop(nboread,savenbos) def2tzvpp m062x freq ----------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=2,73=1/1,7; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=2,73=1/1,7; 99/9=1/99; ------ FUZHUD ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cr 0. 0. 0.17778 C 0. 1.84737 -0.24303 O 0. 2.95723 -0.42326 C 1.59987 -0.92368 -0.24303 O 0. 0. 1.65175 C -1.59987 -0.92368 -0.24303 O 2.56104 -1.47861 -0.42326 O -2.56104 -1.47861 -0.42326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8947 estimate D2E/DX2 ! ! R2 R(1,4) 1.8947 estimate D2E/DX2 ! ! R3 R(1,5) 1.474 estimate D2E/DX2 ! ! R4 R(1,6) 1.8947 estimate D2E/DX2 ! ! R5 R(2,3) 1.1244 estimate D2E/DX2 ! ! R6 R(4,7) 1.1244 estimate D2E/DX2 ! ! R7 R(6,8) 1.1244 estimate D2E/DX2 ! ! A1 A(2,1,4) 115.2144 estimate D2E/DX2 ! ! A2 A(2,1,5) 102.8325 estimate D2E/DX2 ! ! A3 A(2,1,6) 115.2144 estimate D2E/DX2 ! ! A4 A(4,1,5) 102.8325 estimate D2E/DX2 ! ! A5 A(4,1,6) 115.2144 estimate D2E/DX2 ! ! A6 A(5,1,6) 102.8325 estimate D2E/DX2 ! ! A7 L(1,2,3,7,-1) 181.0911 estimate D2E/DX2 ! ! A8 L(1,4,7,3,-1) 181.0911 estimate D2E/DX2 ! ! A9 L(1,6,8,3,-1) 181.0911 estimate D2E/DX2 ! ! A10 L(1,2,3,7,-2) 185.3764 estimate D2E/DX2 ! ! A11 L(1,4,7,3,-2) 174.6236 estimate D2E/DX2 ! ! A12 L(1,6,8,3,-2) 185.3764 estimate D2E/DX2 ! ! D1 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,6,4) 137.9175 estimate D2E/DX2 ! ! D3 D(2,1,6,5) -111.0413 estimate D2E/DX2 ! ! D4 D(4,1,6,5) 111.0413 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 33 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 0.000000 0.000000 0.177784 2 6 0 0.000000 1.847365 -0.243029 3 8 0 0.000000 2.957229 -0.423265 4 6 0 1.599865 -0.923683 -0.243029 5 8 0 0.000000 0.000000 1.651749 6 6 0 -1.599865 -0.923683 -0.243029 7 8 0 2.561035 -1.478614 -0.423265 8 8 0 -2.561035 -1.478614 -0.423265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.894688 0.000000 3 O 3.017691 1.124403 0.000000 4 C 1.894688 3.199731 4.201610 0.000000 5 O 1.473965 2.646307 3.612600 2.646307 0.000000 6 C 1.894688 3.199731 4.201610 3.199731 2.646307 7 O 3.017691 4.201610 5.122070 1.124403 3.612600 8 O 3.017691 4.201610 5.122070 4.201610 3.612600 6 7 8 6 C 0.000000 7 O 4.201610 0.000000 8 O 1.124403 5.122070 0.000000 Stoichiometry C3CrO4 Framework group C3V[C3(CrO),3SGV(CO)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 0.000000 0.000000 0.137947 2 6 0 0.000000 1.847365 -0.282865 3 8 0 0.000000 2.957229 -0.463102 4 6 0 1.599865 -0.923683 -0.282865 5 8 0 0.000000 0.000000 1.611912 6 6 0 -1.599865 -0.923683 -0.282865 7 8 0 2.561035 -1.478614 -0.463102 8 8 0 -2.561035 -1.478614 -0.463102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5456689 1.5456689 0.9315818 Standard basis: def2TZVPP (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A' symmetry. There are 132 symmetry adapted cartesian basis functions of A" symmetry. There are 166 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 281 basis functions, 487 primitive gaussians, 332 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 489.2533195893 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4308 LenP2D= 11592. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 281 RedAO= T EigKep= 4.41D-04 NBF= 166 115 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 166 115 ExpMin= 3.41D-02 ExpMax= 2.54D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1178011547. 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. EnCoef did 100 forward-backward iterations SCF Done: E(RM062X) = -1459.60743420 A.U. after 17 cycles NFock= 17 Conv=0.24D-08 -V/T= 2.0017 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) Virtual (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -217.47348 -25.30897 -21.60194 -21.58216 -21.58216 Alpha occ. eigenvalues -- -19.73785 -19.73785 -19.73785 -19.65761 -10.67516 Alpha occ. eigenvalues -- -10.67516 -10.67515 -3.12698 -2.07436 -2.01667 Alpha occ. eigenvalues -- -2.01667 -1.30029 -1.30012 -1.30012 -1.03935 Alpha occ. eigenvalues -- -0.68976 -0.68232 -0.68232 -0.57396 -0.57396 Alpha occ. eigenvalues -- -0.56885 -0.56876 -0.56876 -0.56675 -0.56374 Alpha occ. eigenvalues -- -0.52657 -0.52657 -0.46387 -0.45876 -0.45876 Alpha occ. eigenvalues -- -0.29059 -0.29059 Alpha virt. eigenvalues -- -0.08034 -0.01748 -0.01748 0.01482 0.02242 Alpha virt. eigenvalues -- 0.04025 0.04025 0.06827 0.06827 0.09793 Alpha virt. eigenvalues -- 0.10406 0.10406 0.11059 0.11059 0.11713 Alpha virt. eigenvalues -- 0.11897 0.11897 0.15160 0.22051 0.27608 Alpha virt. eigenvalues -- 0.27615 0.27615 0.31701 0.32038 0.32038 Alpha virt. eigenvalues -- 0.32039 0.34529 0.38230 0.38230 0.40455 Alpha virt. eigenvalues -- 0.40455 0.46818 0.46884 0.46884 0.49648 Alpha virt. eigenvalues -- 0.49648 0.52679 0.54534 0.54534 0.55404 Alpha virt. eigenvalues -- 0.57871 0.58363 0.58363 0.60203 0.60203 Alpha virt. eigenvalues -- 0.63511 0.65891 0.67143 0.67143 0.68364 Alpha virt. eigenvalues -- 0.68991 0.68991 0.76957 0.76957 0.77111 Alpha virt. eigenvalues -- 0.79664 0.79664 0.88413 0.89572 0.89572 Alpha virt. eigenvalues -- 0.91756 0.92805 0.92805 0.94532 0.96038 Alpha virt. eigenvalues -- 1.03936 1.03936 1.16062 1.26715 1.26715 Alpha virt. eigenvalues -- 1.30127 1.37273 1.37273 1.38476 1.44999 Alpha virt. eigenvalues -- 1.46180 1.46180 1.48481 1.48481 1.51535 Alpha virt. eigenvalues -- 1.53361 1.53361 1.54550 1.54783 1.55261 Alpha virt. eigenvalues -- 1.55261 1.60999 1.60999 1.64996 1.70181 Alpha virt. eigenvalues -- 1.70181 1.74056 1.74056 1.83781 1.84763 Alpha virt. eigenvalues -- 1.85598 1.85598 1.88347 1.88347 1.91633 Alpha virt. eigenvalues -- 1.99924 1.99924 2.04281 2.07434 2.07434 Alpha virt. eigenvalues -- 2.12995 2.17077 2.18794 2.19711 2.19711 Alpha virt. eigenvalues -- 2.23847 2.23847 2.36536 2.39202 2.39202 Alpha virt. eigenvalues -- 2.46614 2.46614 2.62081 2.62394 2.62394 Alpha virt. eigenvalues -- 2.62578 2.62578 2.63250 2.67998 2.77879 Alpha virt. eigenvalues -- 2.77879 2.80530 2.82823 2.82823 2.85158 Alpha virt. eigenvalues -- 2.88541 2.89397 2.89397 2.90454 2.90454 Alpha virt. eigenvalues -- 2.93675 2.93675 2.95015 2.96346 2.99000 Alpha virt. eigenvalues -- 2.99000 3.00171 3.01533 3.02110 3.02110 Alpha virt. eigenvalues -- 3.05634 3.05634 3.08581 3.08581 3.11337 Alpha virt. eigenvalues -- 3.11921 3.13996 3.13996 3.14321 3.16179 Alpha virt. eigenvalues -- 3.29692 3.29692 3.44361 3.44361 3.46675 Alpha virt. eigenvalues -- 3.74870 3.75040 3.75040 3.75809 3.75809 Alpha virt. eigenvalues -- 3.81482 3.94932 4.00646 4.00646 4.23238 Alpha virt. eigenvalues -- 4.67784 4.75389 4.75389 5.04668 5.04668 Alpha virt. eigenvalues -- 5.09237 5.09237 5.09261 5.09274 5.09274 Alpha virt. eigenvalues -- 5.09317 5.12567 5.13491 5.13491 5.13897 Alpha virt. eigenvalues -- 5.35015 5.46374 5.48932 5.48932 5.49730 Alpha virt. eigenvalues -- 5.49730 5.50281 5.70876 5.81842 5.83924 Alpha virt. eigenvalues -- 5.83924 5.90927 5.90927 6.18349 6.21775 Alpha virt. eigenvalues -- 6.23887 6.23887 6.24229 6.24312 6.24312 Alpha virt. eigenvalues -- 6.25101 6.25246 6.25246 6.30100 6.30100 Alpha virt. eigenvalues -- 6.39083 6.39083 6.43435 6.43435 6.47746 Alpha virt. eigenvalues -- 6.55713 6.59018 6.59018 6.63051 6.63051 Alpha virt. eigenvalues -- 6.68353 6.68353 6.68733 6.68884 6.72737 Alpha virt. eigenvalues -- 6.72737 6.74755 6.86176 6.86176 6.95235 Alpha virt. eigenvalues -- 7.02933 7.13167 7.13167 7.20705 7.25897 Alpha virt. eigenvalues -- 7.25897 7.83931 22.71821 22.96025 22.96025 Alpha virt. eigenvalues -- 43.68497 43.95638 43.95638 43.99867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cr 22.500186 0.333749 -0.029205 0.333749 0.461092 0.333749 2 C 0.333749 4.930084 0.636933 -0.018941 0.001358 -0.018941 3 O -0.029205 0.636933 7.418055 -0.000209 -0.001400 -0.000209 4 C 0.333749 -0.018941 -0.000209 4.930084 0.001358 -0.018941 5 O 0.461092 0.001358 -0.001400 0.001358 8.000634 0.001358 6 C 0.333749 -0.018941 -0.000209 -0.018941 0.001358 4.930084 7 O -0.029205 -0.000209 0.000020 0.636933 -0.001400 -0.000209 8 O -0.029205 -0.000209 0.000020 -0.000209 -0.001400 0.636933 7 8 1 Cr -0.029205 -0.029205 2 C -0.000209 -0.000209 3 O 0.000020 0.000020 4 C 0.636933 -0.000209 5 O -0.001400 -0.001400 6 C -0.000209 0.636933 7 O 7.418055 0.000020 8 O 0.000020 7.418055 Mulliken charges: 1 1 Cr 0.125089 2 C 0.136176 3 O -0.024006 4 C 0.136176 5 O -0.461600 6 C 0.136176 7 O -0.024006 8 O -0.024006 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cr 0.125089 2 C 0.136176 3 O -0.024006 4 C 0.136176 5 O -0.461600 6 C 0.136176 7 O -0.024006 8 O -0.024006 Electronic spatial extent (au): = 1189.6746 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -2.1921 Tot= 2.1921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5696 YY= -54.5696 ZZ= -54.1610 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1362 YY= -0.1362 ZZ= 0.2724 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -7.2361 ZZZ= -7.5036 XYY= -0.0000 XXY= 7.2361 XXZ= 4.3503 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.3503 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -657.7154 YYYY= -657.7154 ZZZZ= -175.9840 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 6.1479 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -219.2385 XXZZ= -128.9631 YYZZ= -128.9631 XXYZ= -6.1479 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.892533195893D+02 E-N=-4.433061856591D+03 KE= 1.457122743274D+03 Symmetry A' KE= 1.211620624300D+03 Symmetry A" KE= 2.455021189734D+02 ******************************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: FUZHUD Storage needed: 238169 in NPA, 316815 in NBO (********** available) GSVD: LWork= 15601 too small for GESVD, short by 109535 words or 109535 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cr 1 S Cor( 1S) 2.00000 -211.42086 2 Cr 1 S Cor( 2S) 1.99999 -30.20198 3 Cr 1 S Cor( 3S) 1.98846 -4.11998 4 Cr 1 S Val( 4S) 0.38878 0.08006 5 Cr 1 S Ryd( 5S) 0.00021 0.70869 6 Cr 1 S Ryd( 6S) 0.00008 2.29272 7 Cr 1 px Cor( 2p) 2.00000 -21.53753 8 Cr 1 px Cor( 3p) 1.99515 -2.02699 9 Cr 1 px Val( 4p) 0.42012 0.23029 10 Cr 1 px Ryd( 5p) 0.00104 0.83582 11 Cr 1 px Ryd( 6p) 0.00018 2.43927 12 Cr 1 py Cor( 2p) 2.00000 -21.53753 13 Cr 1 py Cor( 3p) 1.99515 -2.02699 14 Cr 1 py Val( 4p) 0.42012 0.23029 15 Cr 1 py Ryd( 5p) 0.00104 0.83582 16 Cr 1 py Ryd( 6p) 0.00018 2.43927 17 Cr 1 pz Cor( 2p) 2.00000 -21.55744 18 Cr 1 pz Cor( 3p) 1.97134 -2.03926 19 Cr 1 pz Val( 4p) 0.16469 0.19119 20 Cr 1 pz Ryd( 5p) 0.00067 0.71801 21 Cr 1 pz Ryd( 6p) 0.00038 2.20500 22 Cr 1 dxy Val( 3d) 1.47204 -0.23237 23 Cr 1 dxy Ryd( 5d) 0.00228 0.71041 24 Cr 1 dxy Ryd( 4d) 0.00014 0.39768 25 Cr 1 dxy Ryd( 6d) 0.00005 2.61682 26 Cr 1 dxz Val( 3d) 0.86319 -0.14008 27 Cr 1 dxz Ryd( 5d) 0.00163 0.58420 28 Cr 1 dxz Ryd( 4d) 0.00018 0.34298 29 Cr 1 dxz Ryd( 6d) 0.00024 2.44937 30 Cr 1 dyz Val( 3d) 0.86319 -0.14008 31 Cr 1 dyz Ryd( 5d) 0.00163 0.58420 32 Cr 1 dyz Ryd( 4d) 0.00018 0.34298 33 Cr 1 dyz Ryd( 6d) 0.00024 2.44937 34 Cr 1 dx2y2 Val( 3d) 1.47204 -0.23237 35 Cr 1 dx2y2 Ryd( 5d) 0.00228 0.71041 36 Cr 1 dx2y2 Ryd( 4d) 0.00014 0.39768 37 Cr 1 dx2y2 Ryd( 6d) 0.00005 2.61682 38 Cr 1 dz2 Val( 3d) 0.75114 -0.18760 39 Cr 1 dz2 Ryd( 5d) 0.01016 0.54865 40 Cr 1 dz2 Ryd( 4d) 0.00019 0.43601 41 Cr 1 dz2 Ryd( 6d) 0.00003 2.95138 42 Cr 1 f(0) Ryd( 4f) 0.00062 2.27588 43 Cr 1 f(0) Ryd( 5f) 0.00008 6.47435 44 Cr 1 f(C1) Ryd( 4f) 0.00141 2.32336 45 Cr 1 f(C1) Ryd( 5f) 0.00003 6.48301 46 Cr 1 f(S1) Ryd( 4f) 0.00141 2.32336 47 Cr 1 f(S1) Ryd( 5f) 0.00003 6.48301 48 Cr 1 f(C2) Ryd( 4f) 0.00012 2.12503 49 Cr 1 f(C2) Ryd( 5f) 0.00001 6.41070 50 Cr 1 f(S2) Ryd( 4f) 0.00012 2.12503 51 Cr 1 f(S2) Ryd( 5f) 0.00001 6.41070 52 Cr 1 f(C3) Ryd( 4f) 0.00000 2.19600 53 Cr 1 f(C3) Ryd( 5f) 0.00001 6.52864 54 Cr 1 f(S3) Ryd( 4f) 0.00011 2.29806 55 Cr 1 f(S3) Ryd( 5f) 0.00001 6.60709 56 Cr 1 g(0) Ryd( 5g) 0.00010 5.91619 57 Cr 1 g(C1) Ryd( 5g) 0.00010 5.95677 58 Cr 1 g(S1) Ryd( 5g) 0.00010 5.95677 59 Cr 1 g(C2) Ryd( 5g) 0.00000 5.72293 60 Cr 1 g(S2) Ryd( 5g) 0.00000 5.72293 61 Cr 1 g(C3) Ryd( 5g) 0.00000 5.67565 62 Cr 1 g(S3) Ryd( 5g) 0.00000 5.74258 63 Cr 1 g(C4) Ryd( 5g) 0.00000 5.80013 64 Cr 1 g(S4) Ryd( 5g) 0.00000 5.80013 65 C 2 S Cor( 1S) 1.99933 -10.51592 66 C 2 S Val( 2S) 1.19800 -0.39021 67 C 2 S Ryd( 3S) 0.03305 1.30144 68 C 2 S Ryd( 4S) 0.00003 1.43931 69 C 2 S Ryd( 5S) 0.00001 21.14364 70 C 2 px Val( 2p) 0.61226 -0.10131 71 C 2 px Ryd( 4p) 0.00097 1.00886 72 C 2 px Ryd( 3p) 0.00008 0.99420 73 C 2 py Val( 2p) 0.82583 0.01669 74 C 2 py Ryd( 4p) 0.01369 1.40746 75 C 2 py Ryd( 3p) 0.00019 1.20335 76 C 2 pz Val( 2p) 0.55083 -0.09450 77 C 2 pz Ryd( 4p) 0.00167 1.01444 78 C 2 pz Ryd( 3p) 0.00011 0.94549 79 C 2 dxy Ryd( 4d) 0.00160 3.33160 80 C 2 dxy Ryd( 3d) 0.00009 2.34547 81 C 2 dxz Ryd( 4d) 0.00004 2.42800 82 C 2 dxz Ryd( 3d) 0.00001 1.61509 83 C 2 dyz Ryd( 4d) 0.00111 3.33297 84 C 2 dyz Ryd( 3d) 0.00004 2.30539 85 C 2 dx2y2 Ryd( 4d) 0.00035 3.12405 86 C 2 dx2y2 Ryd( 3d) 0.00038 2.42780 87 C 2 dz2 Ryd( 4d) 0.00020 2.67666 88 C 2 dz2 Ryd( 3d) 0.00010 2.04025 89 C 2 f(0) Ryd( 4f) 0.00003 3.01316 90 C 2 f(C1) Ryd( 4f) 0.00001 2.70786 91 C 2 f(S1) Ryd( 4f) 0.00009 3.41075 92 C 2 f(C2) Ryd( 4f) 0.00004 3.25904 93 C 2 f(S2) Ryd( 4f) 0.00001 3.05318 94 C 2 f(C3) Ryd( 4f) 0.00021 3.46113 95 C 2 f(S3) Ryd( 4f) 0.00025 3.58336 96 O 3 S Cor( 1S) 1.99974 -19.42585 97 O 3 S Val( 2S) 1.69110 -1.12445 98 O 3 S Ryd( 3S) 0.00120 1.02243 99 O 3 S Ryd( 4S) 0.00001 4.58351 100 O 3 S Ryd( 5S) 0.00000 42.21147 101 O 3 px Val( 2p) 1.56402 -0.40470 102 O 3 px Ryd( 3p) 0.00088 0.66961 103 O 3 px Ryd( 4p) 0.00002 2.82006 104 O 3 py Val( 2p) 1.66575 -0.49709 105 O 3 py Ryd( 3p) 0.00040 0.59709 106 O 3 py Ryd( 4p) 0.00020 4.10520 107 O 3 pz Val( 2p) 1.46208 -0.39265 108 O 3 pz Ryd( 3p) 0.00009 0.66705 109 O 3 pz Ryd( 4p) 0.00002 2.84224 110 O 3 dxy Ryd( 3d) 0.00781 1.66702 111 O 3 dxy Ryd( 4d) 0.00003 6.32408 112 O 3 dxz Ryd( 3d) 0.00021 1.49246 113 O 3 dxz Ryd( 4d) 0.00000 6.10953 114 O 3 dyz Ryd( 3d) 0.00814 1.70358 115 O 3 dyz Ryd( 4d) 0.00000 6.34266 116 O 3 dx2y2 Ryd( 3d) 0.00983 2.00255 117 O 3 dx2y2 Ryd( 4d) 0.00001 6.45707 118 O 3 dz2 Ryd( 3d) 0.00342 1.65119 119 O 3 dz2 Ryd( 4d) 0.00000 6.22399 120 O 3 f(0) Ryd( 4f) 0.00011 5.33834 121 O 3 f(C1) Ryd( 4f) 0.00001 5.12028 122 O 3 f(S1) Ryd( 4f) 0.00017 5.64792 123 O 3 f(C2) Ryd( 4f) 0.00024 5.51954 124 O 3 f(S2) Ryd( 4f) 0.00003 5.34446 125 O 3 f(C3) Ryd( 4f) 0.00038 5.67267 126 O 3 f(S3) Ryd( 4f) 0.00024 5.86391 127 C 4 S Cor( 1S) 1.99933 -10.51592 128 C 4 S Val( 2S) 1.19800 -0.39021 129 C 4 S Ryd( 3S) 0.03305 1.30144 130 C 4 S Ryd( 4S) 0.00003 1.43931 131 C 4 S Ryd( 5S) 0.00001 21.14364 132 C 4 px Val( 2p) 0.77243 -0.01281 133 C 4 px Ryd( 4p) 0.01051 1.30781 134 C 4 px Ryd( 3p) 0.00017 1.15106 135 C 4 py Val( 2p) 0.66565 -0.07181 136 C 4 py Ryd( 4p) 0.00415 1.10851 137 C 4 py Ryd( 3p) 0.00011 1.04649 138 C 4 pz Val( 2p) 0.55083 -0.09450 139 C 4 pz Ryd( 4p) 0.00167 1.01444 140 C 4 pz Ryd( 3p) 0.00011 0.94549 141 C 4 dxy Ryd( 4d) 0.00066 3.17594 142 C 4 dxy Ryd( 3d) 0.00030 2.40722 143 C 4 dxz Ryd( 4d) 0.00084 3.10672 144 C 4 dxz Ryd( 3d) 0.00003 2.13281 145 C 4 dyz Ryd( 4d) 0.00031 2.65424 146 C 4 dyz Ryd( 3d) 0.00002 1.78766 147 C 4 dx2y2 Ryd( 4d) 0.00129 3.27971 148 C 4 dx2y2 Ryd( 3d) 0.00016 2.36606 149 C 4 dz2 Ryd( 4d) 0.00020 2.67666 150 C 4 dz2 Ryd( 3d) 0.00010 2.04025 151 C 4 f(0) Ryd( 4f) 0.00003 3.01316 152 C 4 f(C1) Ryd( 4f) 0.00007 3.23503 153 C 4 f(S1) Ryd( 4f) 0.00003 2.88358 154 C 4 f(C2) Ryd( 4f) 0.00002 3.10464 155 C 4 f(S2) Ryd( 4f) 0.00004 3.20757 156 C 4 f(C3) Ryd( 4f) 0.00021 3.46113 157 C 4 f(S3) Ryd( 4f) 0.00025 3.58336 158 O 5 S Cor( 1S) 1.99984 -19.29407 159 O 5 S Val( 2S) 1.71107 -1.14638 160 O 5 S Ryd( 3S) 0.00024 1.64766 161 O 5 S Ryd( 4S) 0.00003 3.49713 162 O 5 S Ryd( 5S) 0.00000 43.09766 163 O 5 px Val( 2p) 1.50231 -0.32276 164 O 5 px Ryd( 3p) 0.00430 0.78754 165 O 5 px Ryd( 4p) 0.00002 2.75957 166 O 5 py Val( 2p) 1.50231 -0.32276 167 O 5 py Ryd( 3p) 0.00430 0.78754 168 O 5 py Ryd( 4p) 0.00002 2.75957 169 O 5 pz Val( 2p) 1.50548 -0.41805 170 O 5 pz Ryd( 3p) 0.00030 0.87691 171 O 5 pz Ryd( 4p) 0.00009 3.21742 172 O 5 dxy Ryd( 3d) 0.00007 1.93741 173 O 5 dxy Ryd( 4d) 0.00001 6.18773 174 O 5 dxz Ryd( 3d) 0.00220 2.31595 175 O 5 dxz Ryd( 4d) 0.00004 6.50581 176 O 5 dyz Ryd( 3d) 0.00220 2.31595 177 O 5 dyz Ryd( 4d) 0.00004 6.50581 178 O 5 dx2y2 Ryd( 3d) 0.00007 1.93741 179 O 5 dx2y2 Ryd( 4d) 0.00001 6.18773 180 O 5 dz2 Ryd( 3d) 0.00156 2.71826 181 O 5 dz2 Ryd( 4d) 0.00004 6.57264 182 O 5 f(0) Ryd( 4f) 0.00011 5.66284 183 O 5 f(C1) Ryd( 4f) 0.00012 5.59943 184 O 5 f(S1) Ryd( 4f) 0.00012 5.59943 185 O 5 f(C2) Ryd( 4f) 0.00000 5.23372 186 O 5 f(S2) Ryd( 4f) 0.00000 5.23372 187 O 5 f(C3) Ryd( 4f) 0.00000 5.13361 188 O 5 f(S3) Ryd( 4f) 0.00000 5.13693 189 C 6 S Cor( 1S) 1.99933 -10.51592 190 C 6 S Val( 2S) 1.19800 -0.39021 191 C 6 S Ryd( 3S) 0.03305 1.30144 192 C 6 S Ryd( 4S) 0.00003 1.43931 193 C 6 S Ryd( 5S) 0.00001 21.14364 194 C 6 px Val( 2p) 0.77243 -0.01281 195 C 6 px Ryd( 4p) 0.01051 1.30781 196 C 6 px Ryd( 3p) 0.00017 1.15106 197 C 6 py Val( 2p) 0.66565 -0.07181 198 C 6 py Ryd( 4p) 0.00415 1.10851 199 C 6 py Ryd( 3p) 0.00011 1.04649 200 C 6 pz Val( 2p) 0.55083 -0.09450 201 C 6 pz Ryd( 4p) 0.00167 1.01444 202 C 6 pz Ryd( 3p) 0.00011 0.94549 203 C 6 dxy Ryd( 4d) 0.00066 3.17594 204 C 6 dxy Ryd( 3d) 0.00030 2.40722 205 C 6 dxz Ryd( 4d) 0.00084 3.10672 206 C 6 dxz Ryd( 3d) 0.00003 2.13281 207 C 6 dyz Ryd( 4d) 0.00031 2.65424 208 C 6 dyz Ryd( 3d) 0.00002 1.78766 209 C 6 dx2y2 Ryd( 4d) 0.00129 3.27971 210 C 6 dx2y2 Ryd( 3d) 0.00016 2.36606 211 C 6 dz2 Ryd( 4d) 0.00020 2.67666 212 C 6 dz2 Ryd( 3d) 0.00010 2.04025 213 C 6 f(0) Ryd( 4f) 0.00003 3.01316 214 C 6 f(C1) Ryd( 4f) 0.00007 3.23503 215 C 6 f(S1) Ryd( 4f) 0.00003 2.88358 216 C 6 f(C2) Ryd( 4f) 0.00002 3.10464 217 C 6 f(S2) Ryd( 4f) 0.00004 3.20757 218 C 6 f(C3) Ryd( 4f) 0.00021 3.46113 219 C 6 f(S3) Ryd( 4f) 0.00025 3.58336 220 O 7 S Cor( 1S) 1.99974 -19.42585 221 O 7 S Val( 2S) 1.69110 -1.12445 222 O 7 S Ryd( 3S) 0.00120 1.02243 223 O 7 S Ryd( 4S) 0.00001 4.58351 224 O 7 S Ryd( 5S) 0.00000 42.21147 225 O 7 px Val( 2p) 1.64032 -0.47399 226 O 7 px Ryd( 3p) 0.00052 0.61522 227 O 7 px Ryd( 4p) 0.00015 3.78391 228 O 7 py Val( 2p) 1.58945 -0.42780 229 O 7 py Ryd( 3p) 0.00076 0.65148 230 O 7 py Ryd( 4p) 0.00007 3.14134 231 O 7 pz Val( 2p) 1.46208 -0.39265 232 O 7 pz Ryd( 3p) 0.00009 0.66705 233 O 7 pz Ryd( 4p) 0.00002 2.84224 234 O 7 dxy Ryd( 3d) 0.00932 1.91866 235 O 7 dxy Ryd( 4d) 0.00001 6.42382 236 O 7 dxz Ryd( 3d) 0.00616 1.65080 237 O 7 dxz Ryd( 4d) 0.00000 6.28438 238 O 7 dyz Ryd( 3d) 0.00219 1.54524 239 O 7 dyz Ryd( 4d) 0.00000 6.16781 240 O 7 dx2y2 Ryd( 3d) 0.00831 1.75090 241 O 7 dx2y2 Ryd( 4d) 0.00003 6.35733 242 O 7 dz2 Ryd( 3d) 0.00342 1.65119 243 O 7 dz2 Ryd( 4d) 0.00000 6.22399 244 O 7 f(0) Ryd( 4f) 0.00011 5.33834 245 O 7 f(C1) Ryd( 4f) 0.00013 5.51601 246 O 7 f(S1) Ryd( 4f) 0.00005 5.25219 247 O 7 f(C2) Ryd( 4f) 0.00008 5.38823 248 O 7 f(S2) Ryd( 4f) 0.00018 5.47577 249 O 7 f(C3) Ryd( 4f) 0.00038 5.67267 250 O 7 f(S3) Ryd( 4f) 0.00024 5.86391 251 O 8 S Cor( 1S) 1.99974 -19.42585 252 O 8 S Val( 2S) 1.69110 -1.12445 253 O 8 S Ryd( 3S) 0.00120 1.02243 254 O 8 S Ryd( 4S) 0.00001 4.58351 255 O 8 S Ryd( 5S) 0.00000 42.21147 256 O 8 px Val( 2p) 1.64032 -0.47399 257 O 8 px Ryd( 3p) 0.00052 0.61522 258 O 8 px Ryd( 4p) 0.00015 3.78391 259 O 8 py Val( 2p) 1.58945 -0.42780 260 O 8 py Ryd( 3p) 0.00076 0.65148 261 O 8 py Ryd( 4p) 0.00007 3.14134 262 O 8 pz Val( 2p) 1.46208 -0.39265 263 O 8 pz Ryd( 3p) 0.00009 0.66705 264 O 8 pz Ryd( 4p) 0.00002 2.84224 265 O 8 dxy Ryd( 3d) 0.00932 1.91866 266 O 8 dxy Ryd( 4d) 0.00001 6.42382 267 O 8 dxz Ryd( 3d) 0.00616 1.65080 268 O 8 dxz Ryd( 4d) 0.00000 6.28438 269 O 8 dyz Ryd( 3d) 0.00219 1.54524 270 O 8 dyz Ryd( 4d) 0.00000 6.16781 271 O 8 dx2y2 Ryd( 3d) 0.00831 1.75090 272 O 8 dx2y2 Ryd( 4d) 0.00003 6.35733 273 O 8 dz2 Ryd( 3d) 0.00342 1.65119 274 O 8 dz2 Ryd( 4d) 0.00000 6.22399 275 O 8 f(0) Ryd( 4f) 0.00011 5.33834 276 O 8 f(C1) Ryd( 4f) 0.00013 5.51601 277 O 8 f(S1) Ryd( 4f) 0.00005 5.25219 278 O 8 f(C2) Ryd( 4f) 0.00008 5.38823 279 O 8 f(S2) Ryd( 4f) 0.00018 5.47577 280 O 8 f(C3) Ryd( 4f) 0.00038 5.67267 281 O 8 f(S3) Ryd( 4f) 0.00024 5.86391 WARNING: 4 low occupancy (<1.9990e) core orbitals found on Cr 1 WARNING: Population inversion found on atom Cr 1 Population inversion found on atom C 2 Population inversion found on atom C 4 Population inversion found on atom C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cr 1 -0.79288 17.95009 6.81531 0.02748 24.79288 C 2 0.75939 1.99933 3.18691 0.05437 5.24061 O 3 -0.41613 1.99974 6.38294 0.03344 8.41613 C 4 0.75939 1.99933 3.18691 0.05437 5.24061 O 5 -0.23689 1.99984 6.22116 0.01590 8.23689 C 6 0.75939 1.99933 3.18691 0.05437 5.24061 O 7 -0.41613 1.99974 6.38294 0.03344 8.41613 O 8 -0.41613 1.99974 6.38294 0.03344 8.41613 ======================================================================= * Total * -0.00000 31.94715 41.74604 0.30681 74.00000 Natural Population -------------------------------------------------------- Core 31.94715 ( 99.8348% of 32) Valence 41.74604 ( 99.3953% of 42) Natural Minimal Basis 73.69319 ( 99.5854% of 74) Natural Rydberg Basis 0.30681 ( 0.4146% of 74) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cr 1 [core]4S( 0.39)3d( 5.42)4p( 1.00)5d( 0.02) C 2 [core]2S( 1.20)2p( 1.99)3S( 0.03)4p( 0.02) O 3 [core]2S( 1.69)2p( 4.69)3d( 0.03) C 4 [core]2S( 1.20)2p( 1.99)3S( 0.03)4p( 0.02) O 5 [core]2S( 1.71)2p( 4.51)3p( 0.01)3d( 0.01) C 6 [core]2S( 1.20)2p( 1.99)3S( 0.03)4p( 0.02) O 7 [core]2S( 1.69)2p( 4.69)3d( 0.03) O 8 [core]2S( 1.69)2p( 4.69)3d( 0.03) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. Cr 0.0000 1.0220 0.0827 1.0220 2.4461 1.0220 0.0827 0.0827 2. C 1.0220 0.0000 2.2236 0.0213 0.0541 0.0213 0.0062 0.0062 3. O 0.0827 2.2236 0.0000 0.0062 0.0157 0.0062 0.0033 0.0033 4. C 1.0220 0.0213 0.0062 0.0000 0.0541 0.0213 2.2236 0.0062 5. O 2.4461 0.0541 0.0157 0.0541 0.0000 0.0541 0.0157 0.0157 6. C 1.0220 0.0213 0.0062 0.0213 0.0541 0.0000 0.0062 2.2236 7. O 0.0827 0.0062 0.0033 2.2236 0.0157 0.0062 0.0000 0.0033 8. O 0.0827 0.0062 0.0033 0.0062 0.0157 2.2236 0.0033 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cr 5.7603 2. C 3.3548 3. O 2.3410 4. C 3.3548 5. O 2.6554 6. C 3.3548 7. O 2.3410 8. O 2.3410 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. Cr 0.0000 0.9847 -0.0175 0.9847 1.4160 0.9847 -0.0175 -0.0175 2. C 0.9847 0.0000 1.4592 0.0023 0.0392 0.0023 -0.0008 -0.0008 3. O -0.0175 1.4592 0.0000 -0.0008 -0.0008 -0.0008 0.0000 0.0000 4. C 0.9847 0.0023 -0.0008 0.0000 0.0392 0.0023 1.4592 -0.0008 5. O 1.4160 0.0392 -0.0008 0.0392 0.0000 0.0392 -0.0008 -0.0008 6. C 0.9847 0.0023 -0.0008 0.0023 0.0392 0.0000 -0.0008 1.4592 7. O -0.0175 -0.0008 0.0000 1.4592 -0.0008 -0.0008 0.0000 0.0000 8. O -0.0175 -0.0008 0.0000 -0.0008 -0.0008 1.4592 0.0000 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cr 4.3177 2. C 2.4862 3. O 1.4393 4. C 2.4862 5. O 1.5310 6. C 2.4862 7. O 1.4393 8. O 1.4393 MO bond order: Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. Cr 0.0000 0.3575 -0.1458 0.6678 3.1231 0.4112 -0.3569 -0.1222 2. C 0.3575 0.0000 1.9219 0.1102 0.1838 -0.0589 -0.0590 0.0169 3. O -0.1458 1.9219 0.0000 -0.0386 -0.2411 0.0950 -0.0312 -0.0352 4. C 0.6678 0.1102 -0.0386 0.0000 0.1833 -0.0700 2.7290 -0.0131 5. O 3.1231 0.1838 -0.2411 0.1833 0.0000 -0.5191 -0.3052 0.0792 6. C 0.4112 -0.0589 0.0950 -0.0700 -0.5191 0.0000 0.0505 -0.9335 7. O -0.3569 -0.0590 -0.0312 2.7290 -0.3052 0.0505 0.0000 0.0209 8. O -0.1222 0.0169 -0.0352 -0.0131 0.0792 -0.9335 0.0209 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cr 3.9347 2. C 2.4724 3. O 1.5250 4. C 3.5687 5. O 2.5039 6. C -1.0247 7. O 2.0482 8. O -0.9870 NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 71.78166 2.21834 16 16 0 5 2 9 0.08 2(2) 1.90 71.78166 2.21834 16 16 0 5 2 9 0.08 3(1) 1.80 72.07961 1.92039 16 15 0 6 4 6 0.22 4(2) 1.80 72.07968 1.92032 16 15 0 6 4 5 0.22 5(1) 1.70 72.90308 1.09692 16 15 0 6 0 4 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 4 low occupancy (<1.9990e) core orbitals found on Cr 1 -------------------------------------------------------- Core 31.94735 ( 99.835% of 32) Valence Lewis 40.95573 ( 97.514% of 42) ================== ============================ Total Lewis 72.90308 ( 98.518% of 74) ----------------------------------------------------- Valence non-Lewis 0.99327 ( 1.342% of 74) Rydberg non-Lewis 0.10365 ( 0.140% of 74) ================== ============================ Total non-Lewis 1.09692 ( 1.482% of 74) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96134) BD ( 1)Cr 1 - C 2 ( 27.04%) 0.5200*Cr 1 s( 27.55%)p 1.81( 49.99%)d 0.81( 22.45%) f 0.00( 0.01%)g 0.00( 0.00%) 0.0000 -0.0000 -0.0011 0.5248 0.0024 0.0004 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0002 0.6909 -0.0031 -0.0007 0.0000 0.0004 -0.1494 0.0075 -0.0114 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.3060 -0.0226 -0.0049 -0.0031 -0.3072 -0.0263 -0.0034 -0.0004 -0.1870 -0.0159 -0.0029 0.0000 0.0072 0.0022 -0.0000 0.0000 0.0012 -0.0025 0.0036 0.0015 0.0000 0.0000 -0.0000 0.0000 -0.0073 -0.0021 0.0009 -0.0000 0.0013 0.0001 -0.0000 -0.0000 0.0002 0.0016 -0.0000 ( 72.96%) 0.8541* C 2 s( 66.80%)p 0.50( 33.17%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0001 0.8156 0.0521 0.0007 -0.0005 0.0000 0.0000 0.0000 -0.5707 0.0251 0.0092 0.0730 -0.0031 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0013 -0.0035 0.0008 -0.0109 0.0023 -0.0036 -0.0029 0.0000 0.0053 -0.0037 0.0000 0.0000 0.0103 2. (1.96134) BD ( 1)Cr 1 - C 4 ( 27.04%) 0.5200*Cr 1 s( 27.55%)p 1.81( 49.99%)d 0.81( 22.45%) f 0.00( 0.01%)g 0.00( 0.00%) 0.0000 -0.0000 -0.0011 0.5248 0.0024 0.0004 0.0000 0.0002 0.5984 -0.0027 -0.0006 -0.0000 -0.0001 -0.3455 0.0016 0.0004 0.0000 0.0004 -0.1494 0.0075 -0.0114 -0.2660 -0.0228 -0.0029 -0.0003 -0.2650 -0.0196 -0.0043 -0.0027 0.1530 0.0113 0.0025 0.0015 0.1536 0.0131 0.0017 0.0002 -0.1870 -0.0159 -0.0029 0.0000 0.0072 0.0022 0.0010 -0.0021 -0.0006 0.0012 -0.0018 -0.0007 0.0031 0.0013 0.0000 0.0000 -0.0073 -0.0021 0.0009 0.0011 -0.0006 -0.0001 0.0001 -0.0000 0.0002 -0.0008 -0.0014 ( 72.96%) 0.8541* C 4 s( 66.80%)p 0.50( 33.17%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0001 0.8156 0.0521 0.0007 -0.0005 -0.4942 0.0217 0.0080 0.2853 -0.0125 -0.0046 0.0730 -0.0031 -0.0047 0.0007 -0.0095 0.0011 -0.0030 -0.0006 0.0017 -0.0004 0.0055 0.0023 -0.0036 -0.0029 0.0046 -0.0026 0.0018 -0.0032 -0.0000 0.0103 3. (1.96439) BD ( 1)Cr 1 - O 5 ( 31.05%) 0.5572*Cr 1 s( 12.57%)p 0.07( 0.93%)d 6.87( 86.37%) f 0.01( 0.12%)g 0.00( 0.01%) -0.0000 -0.0000 0.0000 -0.3545 0.0059 -0.0048 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0004 -0.0963 -0.0052 -0.0022 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 -0.9260 0.0773 0.0147 0.0033 -0.0323 -0.0106 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0021 0.0017 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 ( 68.95%) 0.8304* O 5 s( 28.49%)p 2.51( 71.40%)d 0.00( 0.10%) f 0.00( 0.01%) -0.0000 -0.5337 0.0011 0.0024 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8450 0.0057 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0322 -0.0037 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 4. (1.95415) BD ( 2)Cr 1 - O 5 ( 23.31%) 0.4828*Cr 1 s( 0.00%)p 1.00( 24.60%)d 3.05( 75.07%) f 0.01( 0.31%)g 0.00( 0.02%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0004 0.4958 -0.0003 0.0140 -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 0.8084 -0.0174 0.0071 -0.0194 0.3089 0.0306 -0.0067 -0.0059 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0552 -0.0053 -0.0050 0.0022 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0130 0.0013 0.0000 0.0000 -0.0000 0.0011 -0.0000 ( 76.69%) 0.8757* O 5 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.15%) f 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0062 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0382 0.0022 0.0026 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0090 -0.0004 0.0000 0.0000 0.0000 5. (1.95415) BD ( 3)Cr 1 - O 5 ( 23.31%) 0.4828*Cr 1 s( 0.00%)p 1.00( 24.60%)d 3.05( 75.07%) f 0.01( 0.31%)g 0.00( 0.02%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0004 0.4958 -0.0003 0.0140 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.3089 0.0306 -0.0067 -0.0059 0.8084 -0.0174 0.0071 -0.0194 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 0.0552 -0.0053 0.0000 -0.0000 -0.0000 0.0000 -0.0050 0.0022 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0130 0.0000 -0.0000 0.0013 -0.0000 -0.0000 -0.0000 -0.0011 ( 76.69%) 0.8757* O 5 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.15%) f 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0062 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 -0.0003 -0.0382 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 0.0000 0.0000 -0.0004 0.0000 0.0000 6. (1.96134) BD ( 1)Cr 1 - C 6 ( 27.04%) 0.5200*Cr 1 s( 27.55%)p 1.81( 49.99%)d 0.81( 22.45%) f 0.00( 0.01%)g 0.00( 0.00%) 0.0000 -0.0000 -0.0011 0.5248 0.0024 0.0004 -0.0000 -0.0002 -0.5984 0.0027 0.0006 -0.0000 -0.0001 -0.3455 0.0016 0.0004 0.0000 0.0004 -0.1494 0.0075 -0.0114 0.2660 0.0228 0.0029 0.0003 0.2650 0.0196 0.0043 0.0027 0.1530 0.0113 0.0025 0.0015 0.1536 0.0131 0.0017 0.0002 -0.1870 -0.0159 -0.0029 0.0000 0.0072 0.0022 -0.0010 0.0021 -0.0006 0.0012 -0.0018 -0.0007 -0.0031 -0.0013 -0.0000 -0.0000 -0.0073 -0.0021 0.0009 -0.0011 -0.0006 -0.0001 -0.0001 0.0000 0.0002 -0.0008 0.0014 ( 72.96%) 0.8541* C 6 s( 66.80%)p 0.50( 33.17%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0001 0.8156 0.0521 0.0007 -0.0005 0.4942 -0.0217 -0.0080 0.2853 -0.0125 -0.0046 0.0730 -0.0031 -0.0047 -0.0007 0.0095 -0.0011 0.0030 -0.0006 0.0017 -0.0004 0.0055 0.0023 -0.0036 -0.0029 -0.0046 -0.0026 0.0018 0.0032 0.0000 0.0103 7. (1.99908) BD ( 1) C 2 - O 3 ( 30.45%) 0.5518* C 2 s( 35.69%)p 1.80( 64.19%)d 0.00( 0.09%) f 0.00( 0.02%) -0.0001 0.5701 -0.1786 -0.0012 0.0016 0.0000 0.0000 0.0000 0.7768 0.0637 -0.0039 -0.1852 -0.0105 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0092 0.0048 -0.0203 0.0152 -0.0099 0.0089 0.0031 0.0000 -0.0076 0.0042 0.0000 0.0000 -0.0113 ( 69.55%) 0.8340* O 3 s( 48.80%)p 1.03( 50.47%)d 0.01( 0.71%) f 0.00( 0.02%) 0.0000 0.6985 -0.0055 0.0014 0.0005 0.0000 0.0000 0.0000 -0.7083 0.0102 0.0045 0.0537 -0.0014 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0191 -0.0006 -0.0721 -0.0017 -0.0394 -0.0009 -0.0030 0.0000 0.0081 -0.0039 0.0000 0.0000 0.0118 8. (1.99837) BD ( 2) C 2 - O 3 ( 23.51%) 0.4848* C 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.24%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0029 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0486 0.0022 -0.0074 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.0000 0.0000 0.0014 0.0055 0.0000 ( 76.49%) 0.8746* O 3 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.52%) f 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9973 -0.0016 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0709 0.0012 0.0114 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0030 0.0000 0.0000 -0.0040 -0.0152 0.0000 9. (1.99237) BD ( 3) C 2 - O 3 ( 26.73%) 0.5170* C 2 s( 0.24%)p99.99( 99.55%)d 0.82( 0.20%) f 0.01( 0.00%) -0.0001 0.0494 -0.0032 -0.0008 -0.0001 0.0000 0.0000 0.0000 0.1957 0.0065 0.0011 0.9783 -0.0085 0.0087 0.0000 0.0000 0.0000 0.0000 0.0420 0.0023 -0.0079 0.0013 -0.0130 -0.0007 0.0037 0.0000 0.0011 0.0031 0.0000 0.0000 0.0001 ( 73.27%) 0.8560* O 3 s( 0.16%)p99.99( 99.28%)d 3.48( 0.54%) f 0.16( 0.02%) 0.0000 0.0394 -0.0010 -0.0001 0.0000 0.0000 0.0000 0.0000 0.1142 0.0001 0.0002 0.9898 -0.0034 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0711 0.0007 0.0074 -0.0004 0.0173 -0.0001 -0.0080 0.0000 -0.0062 -0.0119 0.0000 0.0000 -0.0018 10. (1.99908) BD ( 1) C 4 - O 7 ( 30.45%) 0.5518* C 4 s( 35.69%)p 1.80( 64.19%)d 0.00( 0.09%) f 0.00( 0.02%) -0.0001 0.5701 -0.1786 -0.0012 0.0016 0.6728 0.0551 -0.0034 -0.3884 -0.0318 0.0020 -0.1852 -0.0105 0.0007 -0.0175 0.0132 -0.0080 0.0042 0.0046 -0.0024 0.0101 -0.0076 -0.0099 0.0089 0.0031 -0.0065 0.0038 -0.0021 0.0036 0.0000 -0.0113 ( 69.55%) 0.8340* O 7 s( 48.80%)p 1.03( 50.47%)d 0.01( 0.71%) f 0.00( 0.02%) 0.0000 0.6985 -0.0055 0.0014 0.0005 -0.6134 0.0088 0.0039 0.3541 -0.0051 -0.0023 0.0537 -0.0014 -0.0007 -0.0625 -0.0015 -0.0165 -0.0005 0.0095 0.0003 0.0361 0.0009 -0.0394 -0.0009 -0.0030 0.0070 -0.0041 0.0020 -0.0034 0.0000 0.0118 11. (1.99837) BD ( 2) C 4 - O 7 ( 23.51%) 0.4848* C 4 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.24%) f 0.00( 0.00%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.4994 0.0015 0.0033 0.8649 0.0025 0.0057 0.0000 0.0000 -0.0000 0.0243 0.0011 -0.0037 -0.0002 -0.0064 -0.0003 0.0421 0.0019 -0.0000 -0.0000 -0.0000 0.0013 0.0023 0.0012 0.0007 -0.0055 0.0000 ( 76.49%) 0.8746* O 7 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.52%) f 0.00( 0.03%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.4986 -0.0008 -0.0003 0.8637 -0.0014 -0.0006 -0.0000 0.0000 -0.0000 -0.0354 0.0006 0.0057 -0.0001 0.0099 -0.0001 -0.0614 0.0010 0.0000 0.0000 0.0000 -0.0015 -0.0026 -0.0034 -0.0020 0.0152 -0.0000 12. (1.99237) BD ( 3) C 4 - O 7 ( 26.73%) 0.5170* C 4 s( 0.24%)p99.99( 99.55%)d 0.82( 0.20%) f 0.01( 0.00%) -0.0001 0.0494 -0.0032 -0.0008 -0.0001 0.1695 0.0056 0.0010 -0.0978 -0.0033 -0.0006 0.9783 -0.0085 0.0087 -0.0068 0.0011 0.0364 0.0020 -0.0210 -0.0011 0.0039 -0.0006 -0.0130 -0.0007 0.0037 0.0010 -0.0006 -0.0015 0.0027 -0.0000 0.0001 ( 73.27%) 0.8560* O 7 s( 0.16%)p99.99( 99.28%)d 3.48( 0.54%) f 0.16( 0.02%) 0.0000 0.0394 -0.0010 -0.0001 0.0000 0.0989 0.0001 0.0001 -0.0571 -0.0001 -0.0001 0.9898 -0.0034 -0.0011 0.0064 -0.0003 -0.0616 0.0006 0.0356 -0.0003 -0.0037 0.0002 0.0173 -0.0001 -0.0080 -0.0054 0.0031 0.0060 -0.0103 0.0000 -0.0018 13. (1.99908) BD ( 1) C 6 - O 8 ( 30.45%) 0.5518* C 6 s( 35.69%)p 1.80( 64.19%)d 0.00( 0.09%) f 0.00( 0.02%) -0.0001 0.5701 -0.1786 -0.0012 0.0016 -0.6728 -0.0551 0.0034 -0.3884 -0.0318 0.0020 -0.1852 -0.0105 0.0007 0.0175 -0.0132 0.0080 -0.0042 0.0046 -0.0024 0.0101 -0.0076 -0.0099 0.0089 0.0031 0.0065 0.0038 -0.0021 -0.0036 -0.0000 -0.0113 ( 69.55%) 0.8340* O 8 s( 48.80%)p 1.03( 50.47%)d 0.01( 0.71%) f 0.00( 0.02%) 0.0000 0.6985 -0.0055 0.0014 0.0005 0.6134 -0.0088 -0.0039 0.3541 -0.0051 -0.0023 0.0537 -0.0014 -0.0007 0.0625 0.0015 0.0165 0.0005 0.0095 0.0003 0.0361 0.0009 -0.0394 -0.0009 -0.0030 -0.0070 -0.0041 0.0020 0.0034 0.0000 0.0118 14. (1.99837) BD ( 2) C 6 - O 8 ( 23.51%) 0.4848* C 6 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.24%) f 0.00( 0.00%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.4994 -0.0015 -0.0033 0.8649 0.0025 0.0057 -0.0000 0.0000 -0.0000 -0.0243 -0.0011 0.0037 0.0002 -0.0064 -0.0003 0.0421 0.0019 -0.0000 -0.0000 0.0000 -0.0013 0.0023 0.0012 -0.0007 0.0055 -0.0000 ( 76.49%) 0.8746* O 8 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.52%) f 0.00( 0.03%) -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.4986 0.0008 0.0003 0.8637 -0.0014 -0.0006 -0.0000 -0.0000 -0.0000 0.0354 -0.0006 -0.0057 0.0001 0.0099 -0.0001 -0.0614 0.0010 -0.0000 -0.0000 -0.0000 0.0015 -0.0026 -0.0034 0.0020 -0.0152 0.0000 15. (1.99237) BD ( 3) C 6 - O 8 ( 26.73%) 0.5170* C 6 s( 0.24%)p99.99( 99.55%)d 0.82( 0.20%) f 0.01( 0.00%) -0.0001 0.0494 -0.0032 -0.0008 -0.0001 -0.1695 -0.0056 -0.0010 -0.0978 -0.0033 -0.0006 0.9783 -0.0085 0.0087 0.0068 -0.0011 -0.0364 -0.0020 -0.0210 -0.0011 0.0039 -0.0006 -0.0130 -0.0007 0.0037 -0.0010 -0.0006 -0.0015 -0.0027 0.0000 0.0001 ( 73.27%) 0.8560* O 8 s( 0.16%)p99.99( 99.28%)d 3.48( 0.54%) f 0.16( 0.02%) 0.0000 0.0394 -0.0010 -0.0001 0.0000 -0.0989 -0.0001 -0.0001 -0.0571 -0.0001 -0.0001 0.9898 -0.0034 -0.0011 -0.0064 0.0003 0.0616 -0.0006 0.0356 -0.0003 -0.0037 0.0002 0.0173 -0.0001 -0.0080 0.0054 0.0031 0.0060 0.0103 -0.0000 -0.0018 16. (2.00000) CR ( 1)Cr 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 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 -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 17. (1.99999) CR ( 2)Cr 1 s(100.00%) 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 -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 -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 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 18. (1.98851) CR ( 3)Cr 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 -0.0000 1.0000 0.0018 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 -0.0005 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 -0.0006 -0.0001 -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 -0.0000 0.0000 -0.0000 -0.0000 19. (2.00000) CR ( 4)Cr 1 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 -0.0000 -0.0001 -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 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 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 20. (1.99517) CR ( 5)Cr 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 -0.0000 1.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0006 0.0000 0.0000 -0.0000 0.0008 -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 -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 21. (2.00000) CR ( 6)Cr 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 0.0000 0.0000 1.0000 -0.0000 -0.0001 -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 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 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 22. (1.99517) CR ( 7)Cr 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 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0002 -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 0.0008 -0.0000 0.0000 0.0000 -0.0006 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 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 23. (2.00000) CR ( 8)Cr 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 -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 -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 -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 24. (1.97144) CR ( 9)Cr 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0000 -0.0000 0.0007 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 -1.0000 -0.0001 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 -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 -0.0000 0.0000 -0.0000 -0.0000 25. (1.99933) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 0.0001 -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 26. (1.99974) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0001 -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 27. (1.99933) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0001 -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 28. (1.99984) CR ( 1) O 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 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 29. (1.99933) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0001 -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 30. (1.99974) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0002 -0.0000 -0.0000 -0.0001 -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 31. (1.99974) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0001 -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 32. (1.71763) LP ( 1)Cr 1 s( 0.00%)p 1.00( 3.65%)d26.40( 96.34%) f 0.00( 0.01%)g 0.00( 0.00%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0009 0.1897 0.0223 -0.0033 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8719 0.0168 -0.0043 0.0028 -0.4499 0.0212 -0.0062 -0.0069 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 0.0021 -0.0009 0.0000 -0.0000 -0.0000 0.0000 -0.0066 0.0018 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0029 0.0000 -0.0000 0.0008 -0.0000 -0.0000 -0.0000 -0.0008 33. (1.71763) LP ( 2)Cr 1 s( 0.00%)p 1.00( 3.65%)d26.40( 96.34%) f 0.00( 0.01%)g 0.00( 0.00%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 0.0009 0.1897 0.0223 -0.0033 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 -0.4499 0.0212 -0.0062 -0.0069 0.8719 0.0168 -0.0043 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0021 -0.0009 -0.0066 0.0018 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0029 0.0008 0.0000 0.0000 -0.0000 0.0008 -0.0000 34. (0.14846) LP*( 3)Cr 1 s( 4.74%)p18.62( 88.20%)d 1.49( 7.05%) f 0.00( 0.00%)g 0.00( 0.00%) 0.0000 0.0000 0.0000 0.2161 -0.0245 -0.0079 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9368 -0.0629 -0.0218 -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 -0.1619 0.2102 0.0119 -0.0008 -0.0047 -0.0036 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0002 0.0017 -0.0068 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0004 -0.0000 -0.0000 35. (1.98272) LP ( 1) O 3 s( 50.93%)p 0.96( 48.91%)d 0.00( 0.16%) f 0.00( 0.00%) -0.0005 0.7136 0.0044 -0.0009 -0.0003 0.0000 0.0000 0.0000 0.6909 0.0078 0.0058 -0.1080 -0.0017 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0107 0.0001 0.0335 0.0002 0.0190 0.0001 0.0012 0.0000 -0.0029 0.0017 0.0000 0.0000 -0.0045 36. (1.84615) LP ( 1) O 5 s( 71.50%)p 0.40( 28.50%)d 0.00( 0.01%) f 0.00( 0.00%) -0.0006 0.8456 0.0014 0.0011 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5338 0.0012 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 -0.0019 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 37. (1.98272) LP ( 1) O 7 s( 50.93%)p 0.96( 48.91%)d 0.00( 0.16%) f 0.00( 0.00%) -0.0005 0.7136 0.0044 -0.0009 -0.0003 0.5983 0.0068 0.0050 -0.3454 -0.0039 -0.0029 -0.1080 -0.0017 -0.0010 0.0290 0.0001 0.0092 0.0001 -0.0053 -0.0001 -0.0167 -0.0001 0.0190 0.0001 0.0012 -0.0025 0.0014 -0.0008 0.0015 0.0000 -0.0045 38. (1.98272) LP ( 1) O 8 s( 50.93%)p 0.96( 48.91%)d 0.00( 0.16%) f 0.00( 0.00%) -0.0005 0.7136 0.0044 -0.0009 -0.0003 -0.5983 -0.0068 -0.0050 -0.3454 -0.0039 -0.0029 -0.1080 -0.0017 -0.0010 -0.0290 -0.0001 -0.0092 -0.0001 -0.0053 -0.0001 -0.0167 -0.0001 0.0190 0.0001 0.0012 0.0025 0.0014 -0.0008 -0.0015 -0.0000 -0.0045 39. (0.00138) RY*( 1)Cr 1 s( 0.56%)p15.78( 8.79%)d99.99( 84.34%) f10.12( 5.64%)g 1.22( 0.68%) -0.0000 -0.0000 -0.0000 0.0123 -0.0319 0.0663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.2064 -0.2039 -0.0608 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 0.1045 0.9048 0.1056 0.0524 -0.2232 -0.0623 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0478 0.0199 -0.0823 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0051 0.0000 0.0000 40. (0.00066) RY*( 2)Cr 1 s( 0.00%)p 1.00( 7.61%)d12.10( 92.05%) f 0.04( 0.30%)g 0.00( 0.04%) -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 -0.0056 0.2744 -0.0275 -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 -0.0265 -0.4704 0.2418 -0.0120 -0.0224 0.7712 -0.1883 0.0961 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0493 0.0070 -0.0044 -0.0234 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0031 -0.0020 0.0000 0.0000 -0.0000 0.0185 0.0000 41. (0.00066) RY*( 3)Cr 1 s( 0.00%)p 1.00( 7.61%)d12.10( 92.05%) f 0.04( 0.30%)g 0.00( 0.04%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0056 0.2744 -0.0275 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0224 0.7712 -0.1883 0.0961 -0.0265 -0.4704 0.2418 -0.0120 -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 -0.0493 0.0070 0.0000 -0.0000 -0.0000 0.0000 -0.0044 -0.0234 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0031 -0.0000 -0.0000 -0.0020 -0.0000 -0.0000 0.0000 -0.0185 42. (0.00038) RY*( 4)Cr 1 s( 0.00%)p 1.00( 39.93%)d 1.46( 58.43%) f 0.04( 1.51%)g 0.00( 0.13%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0183 0.4818 0.4085 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0368 0.3005 0.1718 0.1313 -0.0020 0.6621 -0.0711 0.0497 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 0.0737 0.0004 0.0000 -0.0000 -0.0000 0.0000 0.0950 0.0246 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0352 -0.0000 -0.0000 0.0011 -0.0000 -0.0000 -0.0000 -0.0094 43. (0.00038) RY*( 5)Cr 1 s( 0.00%)p 1.00( 39.93%)d 1.46( 58.43%) f 0.04( 1.51%)g 0.00( 0.13%) -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 0.0183 0.4818 0.4085 -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 -0.0020 0.6621 -0.0711 0.0497 -0.0368 0.3005 0.1718 0.1313 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0737 0.0004 0.0950 0.0246 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0352 0.0011 0.0000 0.0000 -0.0000 0.0094 -0.0000 44. (0.00018) RY*( 6)Cr 1 s( 26.40%)p 0.53( 14.02%)d 0.39( 10.34%) f 1.77( 46.67%)g 0.10( 2.58%) -0.0000 -0.0000 -0.0000 -0.0199 0.4567 0.2345 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0149 0.2273 -0.2972 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 0.0046 0.2012 0.1971 -0.1550 0.5740 0.2979 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.2186 -0.0241 0.1587 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0245 0.0000 -0.0000 45. (0.00009) RY*( 7)Cr 1 s( 58.13%)p 0.16( 9.30%)d 0.54( 31.41%) f 0.02( 1.12%)g 0.00( 0.04%) 46. (0.00008) RY*( 8)Cr 1 s( 0.00%)p 1.00( 7.13%)d 7.55( 53.87%) f 5.07( 36.19%)g 0.39( 2.81%) 47. (0.00008) RY*( 9)Cr 1 s( 0.00%)p 1.00( 27.20%)d 1.01( 27.49%) f 1.52( 41.42%)g 0.14( 3.90%) 48. (0.00008) RY*(10)Cr 1 s( 32.72%)p 0.93( 30.37%)d 0.75( 24.50%) f 0.35( 11.53%)g 0.03( 0.88%) 49. (0.00008) RY*(11)Cr 1 s( 0.00%)p 1.00( 10.84%)d 7.67( 83.16%) f 0.55( 5.98%)g 0.00( 0.02%) 50. (0.00009) RY*(12)Cr 1 s( 0.00%)p 1.00( 30.90%)d 1.84( 56.78%) f 0.36( 11.21%)g 0.04( 1.11%) 51. (0.00003) RY*(13)Cr 1 s( 0.00%)p 1.00( 18.80%)d 2.56( 48.11%) f 1.52( 28.48%)g 0.24( 4.60%) 52. (0.00003) RY*(14)Cr 1 s( 0.00%)p 1.00( 18.80%)d 2.56( 48.11%) f 1.52( 28.48%)g 0.24( 4.60%) 53. (0.00000) RY*(15)Cr 1 s( 0.00%)p 1.00( 78.63%)d 0.17( 13.11%) f 0.09( 7.40%)g 0.01( 0.86%) 54. (0.00000) RY*(16)Cr 1 s( 0.00%)p 1.00( 3.15%)d30.14( 94.93%) f 0.55( 1.74%)g 0.06( 0.18%) 55. (0.00000) RY*(17)Cr 1 s( 0.00%)p 1.00( 0.63%)d97.82( 61.77%) f59.55( 37.60%)g 0.00( 0.00%) 56. (0.00000) RY*(18)Cr 1 s( 0.00%)p 1.00( 77.86%)d 0.16( 12.80%) f 0.11( 8.25%)g 0.01( 1.09%) 57. (0.00000) RY*(19)Cr 1 s( 0.00%)p 1.00( 6.65%)d13.74( 91.39%) f 0.25( 1.69%)g 0.04( 0.27%) 58. (0.00000) RY*(20)Cr 1 s( 0.00%)p 1.00( 7.64%)d11.85( 90.53%) f 0.21( 1.61%)g 0.03( 0.22%) 59. (0.00001) RY*(21)Cr 1 s( 0.00%)p 1.00( 1.56%)d51.11( 79.51%) f12.02( 18.69%)g 0.15( 0.23%) 60. (0.00000) RY*(22)Cr 1 s( 20.78%)p 1.36( 28.35%)d 2.44( 50.74%) f 0.01( 0.13%)g 0.00( 0.00%) 61. (0.00000) RY*(23)Cr 1 s( 7.52%)p 3.69( 27.73%)d 8.61( 64.75%) f 0.00( 0.01%)g 0.00( 0.00%) 62. (0.00000) RY*(24)Cr 1 s( 6.59%)p 4.08( 26.84%)d 4.04( 26.64%) f 5.64( 37.15%)g 0.42( 2.79%) 63. (0.00000) RY*(25)Cr 1 s( 0.23%)p 7.14( 1.65%)d 9.69( 2.24%) f99.99( 95.31%)g 2.51( 0.58%) 64. (0.00000) RY*(26)Cr 1 s( 0.00%)p 1.00( 5.77%)d 6.45( 37.19%) f 9.89( 57.02%)g 0.01( 0.03%) 65. (0.00000) RY*(27)Cr 1 s( 44.11%)p 1.25( 55.00%)d 0.01( 0.28%) f 0.01( 0.57%)g 0.00( 0.03%) 66. (0.00001) RY*(28)Cr 1 s( 0.00%)p 1.00( 3.12%)d 6.30( 19.65%) f24.75( 77.22%)g 0.00( 0.01%) 67. (0.00000) RY*(29)Cr 1 s( 0.00%)p 1.00( 0.85%)d69.85( 59.03%) f47.48( 40.12%)g 0.00( 0.00%) 68. (0.00000) RY*(30)Cr 1 s( 0.00%)p 1.00( 2.07%)d 2.87( 5.94%) f44.35( 91.98%)g 0.00( 0.00%) 69. (0.00000) RY*(31)Cr 1 s( 0.00%)p 1.00( 0.37%)d 7.12( 2.63%) f99.99( 96.96%)g 0.09( 0.03%) 70. (0.00000) RY*(32)Cr 1 s( 0.00%)p 1.00( 2.43%)d 2.07( 5.03%) f38.14( 92.52%)g 0.01( 0.02%) 71. (0.00000) RY*(33)Cr 1 s( 0.00%)p 1.00( 0.50%)d 8.11( 4.05%) f99.99( 95.44%)g 0.04( 0.02%) 72. (0.00000) RY*(34)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 73. (0.00001) RY*(35)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 74. (0.00000) RY*(36)Cr 1 s( 2.74%)p 0.69( 1.88%)d 0.16( 0.44%) f34.65( 94.83%)g 0.04( 0.12%) 75. (0.00000) RY*(37)Cr 1 s( 0.25%)p 0.32( 0.08%)d 0.82( 0.20%) f99.99( 99.47%)g 0.01( 0.00%) 76. (0.00000) RY*(38)Cr 1 s( 0.00%)p 0.00( 0.00%)d 1.00( 0.04%) f99.99( 7.32%)g99.99( 92.64%) 77. (0.00000) RY*(39)Cr 1 s( 0.00%)p 1.00( 0.04%)d32.92( 1.35%) f99.99( 6.35%)g99.99( 92.27%) 78. (0.00000) RY*(40)Cr 1 s( 0.00%)p 1.00( 0.05%)d36.43( 1.69%) f99.99( 5.72%)g99.99( 92.55%) 79. (0.00000) RY*(41)Cr 1 s( 0.00%)p 1.00( 0.03%)d 3.42( 0.10%) f 8.15( 0.25%)g99.99( 99.62%) 80. (0.00000) RY*(42)Cr 1 s( 0.00%)p 1.00( 0.03%)d 3.22( 0.10%) f 7.60( 0.24%)g99.99( 99.62%) 81. (0.00000) RY*(43)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 0.00( 0.00%)g 1.00(100.00%) 82. (0.00000) RY*(44)Cr 1 s( 0.03%)p 3.33( 0.11%)d 3.76( 0.12%) f 3.08( 0.10%)g99.99( 99.63%) 83. (0.00000) RY*(45)Cr 1 s( 0.00%)p 1.00( 0.07%)d 8.84( 0.60%) f22.06( 1.50%)g99.99( 97.83%) 84. (0.00000) RY*(46)Cr 1 s( 0.00%)p 1.00( 0.09%)d 5.94( 0.51%) f19.56( 1.67%)g99.99( 97.74%) 85. (0.01761) RY*( 1) C 2 s( 53.06%)p 0.87( 46.23%)d 0.01( 0.50%) f 0.00( 0.21%) 0.0000 0.0839 0.7234 0.0036 0.0158 0.0000 0.0000 0.0000 0.1554 -0.6595 0.0135 -0.0297 0.0443 -0.0126 0.0000 0.0000 0.0000 0.0000 0.0423 -0.0137 0.0198 -0.0474 -0.0012 -0.0193 -0.0024 0.0000 0.0252 -0.0053 0.0000 0.0000 0.0375 86. (0.00528) RY*( 2) C 2 s( 35.58%)p 1.72( 61.14%)d 0.09( 3.13%) f 0.00( 0.15%) 0.0000 -0.0032 0.5934 -0.0606 -0.0051 0.0000 0.0000 0.0000 0.0767 0.6546 -0.0745 -0.0275 -0.4132 -0.0070 0.0000 0.0000 0.0000 0.0000 0.1565 -0.0090 0.0795 -0.0141 -0.0081 0.0094 0.0258 0.0000 0.0159 0.0201 0.0000 0.0000 0.0142 87. (0.00228) RY*( 3) C 2 s( 0.00%)p 1.00( 15.20%)d 4.81( 73.18%) f 0.76( 11.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0444 0.3873 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8213 0.2043 -0.1115 0.0553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0752 0.0000 0.0000 0.0672 0.3256 0.0000 88. (0.00095) RY*( 4) C 2 s( 6.95%)p11.39( 79.13%)d 1.89( 13.13%) f 0.11( 0.79%) 0.0000 0.0043 0.2593 -0.0453 0.0127 0.0000 0.0000 0.0000 0.0438 0.3391 -0.0164 0.0111 0.8186 0.0621 0.0000 0.0000 0.0000 0.0000 -0.2815 0.0338 0.0117 -0.1310 0.1732 0.0604 -0.0156 0.0000 -0.0310 -0.0696 0.0000 0.0000 0.0430 89. (0.00079) RY*( 5) C 2 s( 0.00%)p 1.00( 85.36%)d 0.15( 12.51%) f 0.02( 2.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0144 0.9068 0.1763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3485 -0.0482 0.0301 -0.0202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0374 0.0000 0.0000 -0.0345 -0.1367 0.0000 90. (0.00009) RY*( 6) C 2 s( 4.31%)p11.29( 48.63%)d10.42( 44.86%) f 0.51( 2.20%) 91. (0.00008) RY*( 7) C 2 s( 0.61%)p20.51( 12.45%)d99.99( 78.33%) f14.20( 8.62%) 92. (0.00005) RY*( 8) C 2 s( 6.58%)p 4.49( 29.51%)d 8.76( 57.60%) f 0.96( 6.31%) 93. (0.00003) RY*( 9) C 2 s( 0.00%)p 1.00( 86.50%)d 0.15( 12.70%) f 0.01( 0.79%) 94. (0.00000) RY*(10) C 2 s( 89.15%)p 0.00( 0.25%)d 0.12( 10.53%) f 0.00( 0.07%) 95. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 8.38%)d10.93( 91.55%) f 0.01( 0.07%) 96. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 1.53%)d64.41( 98.47%) f 0.00( 0.00%) 97. (0.00000) RY*(13) C 2 s( 0.00%)p 1.00( 2.59%)d37.56( 97.39%) f 0.01( 0.01%) 98. (0.00001) RY*(14) C 2 s( 94.07%)p 0.02( 1.65%)d 0.04( 3.93%) f 0.00( 0.36%) 99. (0.00000) RY*(15) C 2 s( 0.04%)p11.80( 0.42%)d99.99( 99.52%) f 0.69( 0.02%) 100. (0.00000) RY*(16) C 2 s( 5.44%)p 5.70( 31.00%)d11.66( 63.42%) f 0.03( 0.15%) 101. (0.00000) RY*(17) C 2 s( 0.33%)p 4.91( 1.62%)d99.99( 98.02%) f 0.07( 0.02%) 102. (0.00001) RY*(18) C 2 s( 0.21%)p99.99( 86.97%)d60.47( 12.54%) f 1.37( 0.28%) 103. (0.00000) RY*(19) C 2 s( 0.28%)p10.31( 2.85%)d99.99( 96.73%) f 0.52( 0.14%) 104. (0.00000) RY*(20) C 2 s( 0.13%)p 2.12( 0.28%)d17.90( 2.34%) f99.99( 97.25%) 105. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 0.23%)d 3.64( 0.83%) f99.99( 98.94%) 106. (0.00000) RY*(22) C 2 s( 0.13%)p 1.23( 0.16%)d64.20( 8.28%) f99.99( 91.44%) 107. (0.00000) RY*(23) C 2 s( 0.15%)p 3.63( 0.53%)d31.57( 4.63%) f99.99( 94.69%) 108. (0.00000) RY*(24) C 2 s( 0.00%)p 1.00( 0.43%)d 1.33( 0.57%) f99.99( 98.99%) 109. (0.00000) RY*(25) C 2 s( 0.00%)p 1.00( 0.02%)d99.99( 12.55%) f99.99( 87.42%) 110. (0.00000) RY*(26) C 2 s( 0.28%)p 0.90( 0.25%)d 7.91( 2.22%) f99.99( 97.25%) 111. (0.00143) RY*( 1) O 3 s( 76.07%)p 0.10( 7.55%)d 0.21( 16.30%) f 0.00( 0.09%) 0.0000 0.0121 0.8719 0.0153 0.0052 0.0000 0.0000 0.0000 -0.0419 -0.0665 0.2584 0.0081 -0.0166 -0.0469 0.0000 0.0000 0.0000 0.0000 0.1234 -0.0021 0.3253 0.0151 0.2042 0.0011 0.0105 0.0000 -0.0155 0.0131 0.0000 0.0000 -0.0192 112. (0.00096) RY*( 2) O 3 s( 0.00%)p 1.00( 95.09%)d 0.05( 4.59%) f 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0091 0.9650 -0.1398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1239 0.1712 0.0042 -0.0349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 0.0000 0.0000 -0.0161 -0.0527 0.0000 113. (0.00022) RY*( 3) O 3 s( 7.04%)p 9.34( 65.72%)d 3.69( 25.94%) f 0.18( 1.30%) -0.0000 -0.0263 0.2634 -0.0139 0.0112 0.0000 0.0000 0.0000 0.0425 0.7279 0.0736 -0.0163 -0.3420 0.0546 0.0000 0.0000 0.0000 0.0000 -0.2446 -0.0448 -0.4135 0.0049 -0.1629 -0.0040 -0.0174 0.0000 0.0604 -0.0244 0.0000 0.0000 0.0917 114. (0.00007) RY*( 4) O 3 s( 4.16%)p15.43( 64.19%)d 7.54( 31.36%) f 0.07( 0.29%) 115. (0.00000) RY*( 5) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 116. (0.00001) RY*( 6) O 3 s( 0.00%)p 1.00( 2.21%)d44.21( 97.76%) f 0.01( 0.03%) 117. (0.00001) RY*( 7) O 3 s( 8.74%)p10.41( 91.03%)d 0.03( 0.23%) f 0.00( 0.00%) 118. (0.00000) RY*( 8) O 3 s( 95.41%)p 0.04( 3.93%)d 0.01( 0.66%) f 0.00( 0.00%) 119. (0.00000) RY*( 9) O 3 s( 0.72%)p99.99( 97.77%)d 2.10( 1.51%) f 0.01( 0.01%) 120. (0.00000) RY*(10) O 3 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) f 0.00( 0.00%) 121. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00( 2.80%)d34.78( 97.20%) 122. (0.00000) RY*(12) O 3 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) f 0.00( 0.00%) 123. (0.00000) RY*(13) O 3 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 124. (0.00001) RY*(14) O 3 s( 1.64%)p11.18( 18.32%)d48.86( 80.04%) f 0.00( 0.00%) 125. (0.00000) RY*(15) O 3 s( 0.11%)p19.59( 2.23%)d99.99( 97.65%) f 0.02( 0.00%) 126. (0.00001) RY*(16) O 3 s( 4.99%)p 5.88( 29.34%)d13.15( 65.66%) f 0.00( 0.00%) 127. (0.00000) RY*(17) O 3 s( 0.02%)p 3.59( 0.06%)d99.99( 99.92%) f 0.00( 0.00%) 128. (0.00000) RY*(18) O 3 s( 1.21%)p16.57( 20.11%)d64.81( 78.68%) f 0.00( 0.00%) 129. (0.00000) RY*(19) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) f 0.00( 0.00%) 130. (0.00000) RY*(20) O 3 s( 0.00%)p 1.00( 0.10%)d 0.75( 0.07%) f99.99( 99.83%) 131. (0.00000) RY*(21) O 3 s( 0.00%)p 1.00( 0.01%)d 0.23( 0.00%) f99.99( 99.98%) 132. (0.00000) RY*(22) O 3 s( 0.00%)p 1.00( 0.26%)d 0.59( 0.15%) f99.99( 99.59%) 133. (0.00000) RY*(23) O 3 s( 0.00%)p 1.00( 0.14%)d 0.76( 0.11%) f99.99( 99.74%) 134. (0.00000) RY*(24) O 3 s( 0.00%)p 1.00( 0.03%)d 0.14( 0.00%) f99.99( 99.97%) 135. (0.00000) RY*(25) O 3 s( 0.00%)p 1.00( 0.27%)d 0.19( 0.05%) f99.99( 99.68%) 136. (0.00000) RY*(26) O 3 s( 0.01%)p 1.00( 0.59%)d 0.51( 0.30%) f99.99( 99.10%) 137. (0.01761) RY*( 1) C 4 s( 53.06%)p 0.87( 46.23%)d 0.01( 0.50%) f 0.00( 0.21%) 0.0000 0.0839 0.7234 0.0036 0.0158 0.1346 -0.5712 0.0117 -0.0777 0.3298 -0.0068 -0.0297 0.0443 -0.0126 0.0172 -0.0410 0.0366 -0.0118 -0.0211 0.0068 -0.0099 0.0237 -0.0012 -0.0193 -0.0024 0.0218 -0.0126 0.0027 -0.0046 0.0000 0.0375 138. (0.00528) RY*( 2) C 4 s( 35.58%)p 1.72( 61.14%)d 0.09( 3.13%) f 0.00( 0.15%) 0.0000 -0.0032 0.5934 -0.0606 -0.0051 0.0664 0.5669 -0.0645 -0.0384 -0.3273 0.0372 -0.0275 -0.4132 -0.0070 0.0689 -0.0123 0.1356 -0.0078 -0.0783 0.0045 -0.0398 0.0071 -0.0081 0.0094 0.0258 0.0138 -0.0079 -0.0100 0.0174 -0.0000 0.0142 139. (0.00228) RY*( 3) C 4 s( 0.00%)p 1.00( 15.20%)d 4.81( 73.18%) f 0.76( 11.62%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0222 0.1937 -0.0010 -0.0385 0.3354 -0.0018 0.0000 0.0000 -0.0000 0.4107 0.1021 -0.0558 0.0276 -0.0966 0.0479 0.7113 0.1769 0.0000 0.0000 -0.0000 0.0376 0.0651 0.0582 0.0336 -0.3256 0.0000 140. (0.00095) RY*( 4) C 4 s( 6.95%)p11.39( 79.13%)d 1.89( 13.13%) f 0.11( 0.79%) 0.0000 0.0043 0.2593 -0.0453 0.0127 0.0379 0.2937 -0.0142 -0.0219 -0.1695 0.0082 0.0111 0.8186 0.0621 0.0101 -0.1135 -0.2438 0.0292 0.1407 -0.0169 -0.0058 0.0655 0.1732 0.0604 -0.0156 -0.0269 0.0155 0.0348 -0.0603 -0.0000 0.0430 141. (0.00079) RY*( 5) C 4 s( 0.00%)p 1.00( 85.36%)d 0.15( 12.51%) f 0.02( 2.13%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0072 0.4534 0.0882 0.0124 0.7853 0.1527 -0.0000 0.0000 0.0000 -0.1743 -0.0241 0.0150 -0.0101 0.0260 -0.0175 -0.3018 -0.0418 0.0000 0.0000 -0.0000 -0.0187 -0.0324 -0.0299 -0.0173 0.1367 0.0000 142. (0.00009) RY*( 6) C 4 s( 4.31%)p11.29( 48.63%)d10.42( 44.86%) f 0.51( 2.20%) 143. (0.00008) RY*( 7) C 4 s( 0.61%)p20.51( 12.45%)d99.99( 78.33%) f14.20( 8.62%) 144. (0.00005) RY*( 8) C 4 s( 6.58%)p 4.49( 29.51%)d 8.76( 57.60%) f 0.96( 6.31%) 145. (0.00003) RY*( 9) C 4 s( 0.00%)p 1.00( 86.50%)d 0.15( 12.70%) f 0.01( 0.79%) 146. (0.00000) RY*(10) C 4 s( 91.22%)p 0.00( 0.14%)d 0.09( 8.18%) f 0.01( 0.46%) 147. (0.00000) RY*(11) C 4 s( 0.67%)p 3.84( 2.57%)d99.99( 96.04%) f 1.06( 0.71%) 148. (0.00001) RY*(12) C 4 s( 93.21%)p 0.02( 1.65%)d 0.05( 4.78%) f 0.00( 0.37%) 149. (0.00000) RY*(13) C 4 s( 0.03%)p37.66( 0.98%)d99.99( 98.94%) f 2.30( 0.06%) 150. (0.00000) RY*(14) C 4 s( 0.10%)p27.14( 2.71%)d99.99( 97.03%) f 1.62( 0.16%) 151. (0.00000) RY*(15) C 4 s( 0.01%)p 1.00( 2.09%)d46.79( 97.88%) f 0.01( 0.02%) 152. (0.00001) RY*(16) C 4 s( 1.34%)p49.73( 66.64%)d 9.81( 13.14%) f14.08( 18.87%) 153. (0.00000) RY*(17) C 4 s( 0.21%)p42.07( 8.88%)d99.99( 90.75%) f 0.71( 0.15%) 154. (0.00000) RY*(18) C 4 s( 0.16%)p21.54( 3.34%)d99.99( 96.33%) f 1.11( 0.17%) 155. (0.00001) RY*(19) C 4 s( 2.59%)p12.04( 31.17%)d23.13( 59.87%) f 2.46( 6.37%) 156. (0.00000) RY*(20) C 4 s( 0.06%)p 2.48( 0.16%)d40.53( 2.62%) f99.99( 97.16%) 157. (0.00000) RY*(21) C 4 s( 0.07%)p 3.22( 0.22%)d99.99( 7.29%) f99.99( 92.43%) 158. (0.00000) RY*(22) C 4 s( 0.07%)p 4.29( 0.29%)d34.23( 2.32%) f99.99( 97.32%) 159. (0.00000) RY*(23) C 4 s( 0.02%)p14.81( 0.37%)d68.34( 1.69%) f99.99( 97.91%) 160. (0.00000) RY*(24) C 4 s( 0.06%)p 3.11( 0.20%)d62.77( 4.01%) f99.99( 95.72%) 161. (0.00000) RY*(25) C 4 s( 0.09%)p99.99( 17.42%)d99.99( 20.57%) f99.99( 61.92%) 162. (0.00000) RY*(26) C 4 s( 0.29%)p 1.15( 0.33%)d 7.06( 2.05%) f99.99( 97.32%) 163. (0.00439) RY*( 1) O 5 s( 0.00%)p 1.00( 97.95%)d 0.02( 2.02%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 0.9897 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0835 0.0330 0.0817 0.0741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0109 0.0000 0.0000 -0.0113 0.0000 0.0000 164. (0.00439) RY*( 2) O 5 s( 0.00%)p 1.00( 97.95%)d 0.02( 2.02%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 0.9897 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0817 0.0741 0.0835 0.0330 0.0000 0.0000 0.0000 0.0000 -0.0109 -0.0113 0.0000 0.0000 0.0000 165. (0.00044) RY*( 3) O 5 s( 34.70%)p 1.34( 46.49%)d 0.46( 15.92%) f 0.08( 2.89%) -0.0000 -0.0034 0.5860 -0.0597 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 0.6783 -0.0684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3796 0.1231 -0.1699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 166. (0.00013) RY*( 4) O 5 s( 65.27%)p 0.42( 27.23%)d 0.10( 6.81%) f 0.01( 0.68%) 0.0000 0.0014 0.8076 0.0236 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0072 -0.5218 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2461 -0.0868 0.0817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0125 167. (0.00004) RY*( 5) O 5 s( 0.00%)p 1.00( 5.18%)d17.87( 92.60%) f 0.43( 2.22%) 168. (0.00004) RY*( 6) O 5 s( 0.00%)p 1.00( 5.18%)d17.87( 92.60%) f 0.43( 2.22%) 169. (0.00003) RY*( 7) O 5 s( 7.50%)p 5.21( 39.10%)d 4.99( 37.41%) f 2.13( 15.99%) 170. (0.00001) RY*( 8) O 5 s( 87.09%)p 0.02( 1.84%)d 0.12( 10.07%) f 0.01( 0.99%) 171. (0.00000) RY*( 9) O 5 s( 0.49%)p99.99( 83.78%)d21.36( 10.55%) f10.48( 5.17%) 172. (0.00001) RY*(10) O 5 s( 0.00%)p 1.00( 95.07%)d 0.05( 4.93%) f 0.00( 0.00%) 173. (0.00000) RY*(11) O 5 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) f 0.00( 0.00%) 174. (0.00001) RY*(12) O 5 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) f 0.00( 0.00%) 175. (0.00000) RY*(13) O 5 s( 0.00%)p 1.00( 0.83%)d99.99( 99.17%) f 0.00( 0.00%) 176. (0.00001) RY*(14) O 5 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) f 0.00( 0.00%) 177. (0.00000) RY*(15) O 5 s( 0.00%)p 1.00( 0.83%)d99.99( 99.17%) f 0.00( 0.00%) 178. (0.00000) RY*(16) O 5 s( 99.32%)p 0.00( 0.07%)d 0.00( 0.43%) f 0.00( 0.17%) 179. (0.00000) RY*(17) O 5 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) f 0.00( 0.00%) 180. (0.00001) RY*(18) O 5 s( 0.00%)p 1.00( 95.07%)d 0.05( 4.93%) f 0.00( 0.00%) 181. (0.00000) RY*(19) O 5 s( 4.99%)p 0.09( 0.46%)d18.49( 92.32%) f 0.45( 2.23%) 182. (0.00000) RY*(20) O 5 s( 0.60%)p 1.85( 1.11%)d43.90( 26.37%) f99.99( 71.92%) 183. (0.00000) RY*(21) O 5 s( 0.00%)p 1.00( 0.09%)d10.65( 0.94%) f99.99( 98.97%) 184. (0.00000) RY*(22) O 5 s( 0.00%)p 1.00( 0.09%)d10.71( 0.94%) f99.99( 98.97%) 185. (0.00000) RY*(23) O 5 s( 0.00%)p 1.00( 0.05%)d23.76( 1.17%) f99.99( 98.78%) 186. (0.00000) RY*(24) O 5 s( 0.00%)p 1.00( 0.05%)d23.52( 1.17%) f99.99( 98.78%) 187. (0.00000) RY*(25) O 5 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 188. (0.00000) RY*(26) O 5 s( 0.04%)p 0.19( 0.01%)d 0.35( 0.02%) f99.99( 99.93%) 189. (0.01761) RY*( 1) C 6 s( 53.06%)p 0.87( 46.23%)d 0.01( 0.50%) f 0.00( 0.21%) 0.0000 0.0839 0.7234 0.0036 0.0158 -0.1346 0.5712 -0.0117 -0.0777 0.3298 -0.0068 -0.0297 0.0443 -0.0126 -0.0172 0.0410 -0.0366 0.0118 -0.0211 0.0068 -0.0099 0.0237 -0.0012 -0.0193 -0.0024 -0.0218 -0.0126 0.0027 0.0046 -0.0000 0.0375 190. (0.00528) RY*( 2) C 6 s( 35.58%)p 1.72( 61.14%)d 0.09( 3.13%) f 0.00( 0.15%) 0.0000 -0.0032 0.5934 -0.0606 -0.0051 -0.0664 -0.5669 0.0645 -0.0384 -0.3273 0.0372 -0.0275 -0.4132 -0.0070 -0.0689 0.0123 -0.1356 0.0078 -0.0783 0.0045 -0.0398 0.0071 -0.0081 0.0094 0.0258 -0.0138 -0.0079 -0.0100 -0.0174 0.0000 0.0142 191. (0.00228) RY*( 3) C 6 s( 0.00%)p 1.00( 15.20%)d 4.81( 73.18%) f 0.76( 11.62%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0222 -0.1937 0.0010 -0.0385 0.3354 -0.0018 -0.0000 -0.0000 -0.0000 -0.4107 -0.1021 0.0558 -0.0276 -0.0966 0.0479 0.7113 0.1769 0.0000 0.0000 -0.0000 -0.0376 0.0651 0.0582 -0.0336 0.3256 -0.0000 192. (0.00095) RY*( 4) C 6 s( 6.95%)p11.39( 79.13%)d 1.89( 13.13%) f 0.11( 0.79%) 0.0000 0.0043 0.2593 -0.0453 0.0127 -0.0379 -0.2937 0.0142 -0.0219 -0.1695 0.0082 0.0111 0.8186 0.0621 -0.0101 0.1135 0.2438 -0.0292 0.1407 -0.0169 -0.0058 0.0655 0.1732 0.0604 -0.0156 0.0269 0.0155 0.0348 0.0603 0.0000 0.0430 193. (0.00079) RY*( 5) C 6 s( 0.00%)p 1.00( 85.36%)d 0.15( 12.51%) f 0.02( 2.13%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0072 -0.4534 -0.0882 0.0124 0.7853 0.1527 0.0000 -0.0000 0.0000 0.1743 0.0241 -0.0150 0.0101 0.0260 -0.0175 -0.3018 -0.0418 0.0000 -0.0000 -0.0000 0.0187 -0.0324 -0.0299 0.0173 -0.1367 0.0000 194. (0.00009) RY*( 6) C 6 s( 4.31%)p11.29( 48.63%)d10.42( 44.86%) f 0.51( 2.20%) 195. (0.00008) RY*( 7) C 6 s( 0.61%)p20.51( 12.45%)d99.99( 78.33%) f14.20( 8.62%) 196. (0.00005) RY*( 8) C 6 s( 6.58%)p 4.49( 29.51%)d 8.76( 57.60%) f 0.96( 6.31%) 197. (0.00003) RY*( 9) C 6 s( 0.00%)p 1.00( 86.50%)d 0.15( 12.70%) f 0.01( 0.79%) 198. (0.00000) RY*(10) C 6 s( 91.22%)p 0.00( 0.14%)d 0.09( 8.18%) f 0.01( 0.46%) 199. (0.00000) RY*(11) C 6 s( 0.67%)p 3.84( 2.57%)d99.99( 96.04%) f 1.06( 0.71%) 200. (0.00001) RY*(12) C 6 s( 93.21%)p 0.02( 1.65%)d 0.05( 4.78%) f 0.00( 0.37%) 201. (0.00000) RY*(13) C 6 s( 0.03%)p37.66( 0.98%)d99.99( 98.94%) f 2.30( 0.06%) 202. (0.00000) RY*(14) C 6 s( 0.10%)p27.14( 2.71%)d99.99( 97.03%) f 1.62( 0.16%) 203. (0.00000) RY*(15) C 6 s( 0.01%)p 1.00( 2.09%)d46.79( 97.88%) f 0.01( 0.02%) 204. (0.00001) RY*(16) C 6 s( 1.34%)p49.73( 66.64%)d 9.81( 13.14%) f14.08( 18.87%) 205. (0.00000) RY*(17) C 6 s( 0.21%)p42.07( 8.88%)d99.99( 90.75%) f 0.71( 0.15%) 206. (0.00000) RY*(18) C 6 s( 0.16%)p21.54( 3.34%)d99.99( 96.33%) f 1.11( 0.17%) 207. (0.00001) RY*(19) C 6 s( 2.59%)p12.04( 31.17%)d23.13( 59.87%) f 2.46( 6.37%) 208. (0.00000) RY*(20) C 6 s( 0.06%)p 2.48( 0.16%)d40.53( 2.62%) f99.99( 97.16%) 209. (0.00000) RY*(21) C 6 s( 0.07%)p 3.22( 0.22%)d99.99( 7.29%) f99.99( 92.43%) 210. (0.00000) RY*(22) C 6 s( 0.07%)p 4.29( 0.29%)d34.23( 2.32%) f99.99( 97.32%) 211. (0.00000) RY*(23) C 6 s( 0.02%)p14.81( 0.37%)d68.34( 1.69%) f99.99( 97.91%) 212. (0.00000) RY*(24) C 6 s( 0.06%)p 3.11( 0.20%)d62.77( 4.01%) f99.99( 95.72%) 213. (0.00000) RY*(25) C 6 s( 0.09%)p99.99( 17.42%)d99.99( 20.57%) f99.99( 61.92%) 214. (0.00000) RY*(26) C 6 s( 0.29%)p 1.15( 0.33%)d 7.06( 2.05%) f99.99( 97.32%) 215. (0.00143) RY*( 1) O 7 s( 76.07%)p 0.10( 7.55%)d 0.21( 16.30%) f 0.00( 0.09%) 0.0000 0.0121 0.8719 0.0153 0.0052 -0.0363 -0.0576 0.2238 0.0209 0.0332 -0.1292 0.0081 -0.0166 -0.0469 0.2817 0.0131 0.1069 -0.0018 -0.0617 0.0011 -0.1626 -0.0076 0.2042 0.0011 0.0105 -0.0134 0.0078 -0.0065 0.0113 -0.0000 -0.0192 216. (0.00096) RY*( 2) O 7 s( 0.00%)p 1.00( 95.09%)d 0.05( 4.59%) f 0.00( 0.32%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0046 0.4825 -0.0699 0.0079 0.8357 -0.1211 -0.0000 0.0000 -0.0000 0.0619 0.0856 0.0021 -0.0174 0.0036 -0.0302 0.1073 0.1483 -0.0000 -0.0000 -0.0000 -0.0060 -0.0103 -0.0139 -0.0081 0.0527 -0.0000 217. (0.00022) RY*( 3) O 7 s( 7.04%)p 9.34( 65.72%)d 3.69( 25.94%) f 0.18( 1.30%) -0.0000 -0.0263 0.2634 -0.0139 0.0112 0.0368 0.6304 0.0638 -0.0213 -0.3639 -0.0368 -0.0163 -0.3420 0.0546 -0.3581 0.0042 -0.2118 -0.0388 0.1223 0.0224 0.2068 -0.0024 -0.1629 -0.0040 -0.0174 0.0523 -0.0302 0.0122 -0.0211 -0.0000 0.0917 218. (0.00007) RY*( 4) O 7 s( 4.16%)p15.43( 64.19%)d 7.54( 31.36%) f 0.07( 0.29%) 219. (0.00001) RY*( 5) O 7 s( 6.67%)p13.96( 93.07%)d 0.04( 0.26%) f 0.00( 0.00%) 220. (0.00001) RY*( 6) O 7 s( 0.79%)p 8.98( 7.06%)d99.99( 91.71%) f 0.57( 0.45%) 221. (0.00000) RY*( 7) O 7 s( 2.06%)p47.52( 97.86%)d 0.04( 0.08%) f 0.00( 0.00%) 222. (0.00000) RY*( 8) O 7 s( 95.42%)p 0.04( 3.94%)d 0.01( 0.64%) f 0.00( 0.00%) 223. (0.00000) RY*( 9) O 7 s( 0.80%)p99.99( 97.68%)d 1.88( 1.51%) f 0.01( 0.01%) 224. (0.00001) RY*(10) O 7 s( 4.26%)p 6.18( 26.36%)d16.27( 69.38%) f 0.00( 0.00%) 225. (0.00000) RY*(11) O 7 s( 0.02%)p38.03( 0.73%)d99.99( 99.25%) f 0.01( 0.00%) 226. (0.00000) RY*(12) O 7 s( 1.20%)p11.36( 13.61%)d71.12( 85.19%) f 0.00( 0.00%) 227. (0.00000) RY*(13) O 7 s( 0.07%)p24.87( 1.66%)d99.99( 98.27%) f 0.02( 0.00%) 228. (0.00000) RY*(14) O 7 s( 0.32%)p11.19( 3.60%)d99.99( 96.07%) f 0.00( 0.00%) 229. (0.00000) RY*(15) O 7 s( 0.02%)p29.69( 0.57%)d99.99( 99.41%) f 0.03( 0.00%) 230. (0.00000) RY*(16) O 7 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) f 0.00( 0.00%) 231. (0.00000) RY*(17) O 7 s( 0.00%)p 1.00( 2.13%)d45.86( 97.86%) f 0.00( 0.00%) 232. (0.00000) RY*(18) O 7 s( 1.21%)p16.39( 19.85%)d65.19( 78.94%) f 0.00( 0.00%) 233. (0.00000) RY*(19) O 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) f 0.00( 0.00%) 234. (0.00000) RY*(20) O 7 s( 0.00%)p 1.00( 0.09%)d 0.80( 0.08%) f99.99( 99.83%) 235. (0.00000) RY*(21) O 7 s( 0.00%)p 1.00( 0.16%)d 1.22( 0.20%) f99.99( 99.63%) 236. (0.00000) RY*(22) O 7 s( 0.00%)p 1.00( 0.06%)d 1.52( 0.08%) f99.99( 99.86%) 237. (0.00000) RY*(23) O 7 s( 0.00%)p 1.00( 0.06%)d 0.50( 0.03%) f99.99( 99.92%) 238. (0.00000) RY*(24) O 7 s( 0.00%)p 1.00( 0.10%)d 0.99( 0.10%) f99.99( 99.79%) 239. (0.00000) RY*(25) O 7 s( 0.00%)p 1.00( 0.28%)d 0.18( 0.05%) f99.99( 99.68%) 240. (0.00000) RY*(26) O 7 s( 0.01%)p32.17( 0.45%)d54.93( 0.77%) f99.99( 98.76%) 241. (0.00143) RY*( 1) O 8 s( 76.07%)p 0.10( 7.55%)d 0.21( 16.30%) f 0.00( 0.09%) 0.0000 0.0121 0.8719 0.0153 0.0052 0.0363 0.0576 -0.2238 0.0209 0.0332 -0.1292 0.0081 -0.0166 -0.0469 -0.2817 -0.0131 -0.1069 0.0018 -0.0617 0.0011 -0.1626 -0.0076 0.2042 0.0011 0.0105 0.0134 0.0078 -0.0065 -0.0113 0.0000 -0.0192 242. (0.00096) RY*( 2) O 8 s( 0.00%)p 1.00( 95.09%)d 0.05( 4.59%) f 0.00( 0.32%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0046 -0.4825 0.0699 0.0079 0.8357 -0.1211 -0.0000 0.0000 -0.0000 -0.0619 -0.0856 -0.0021 0.0174 0.0036 -0.0302 0.1073 0.1483 -0.0000 -0.0000 -0.0000 0.0060 -0.0103 -0.0139 0.0081 -0.0527 -0.0000 243. (0.00022) RY*( 3) O 8 s( 7.04%)p 9.34( 65.72%)d 3.69( 25.94%) f 0.18( 1.30%) -0.0000 -0.0263 0.2634 -0.0139 0.0112 -0.0368 -0.6304 -0.0638 -0.0213 -0.3639 -0.0368 -0.0163 -0.3420 0.0546 0.3581 -0.0042 0.2118 0.0388 0.1223 0.0224 0.2068 -0.0024 -0.1629 -0.0040 -0.0174 -0.0523 -0.0302 0.0122 0.0211 -0.0000 0.0917 244. (0.00007) RY*( 4) O 8 s( 4.16%)p15.43( 64.19%)d 7.54( 31.36%) f 0.07( 0.29%) 245. (0.00001) RY*( 5) O 8 s( 6.67%)p13.96( 93.07%)d 0.04( 0.26%) f 0.00( 0.00%) 246. (0.00001) RY*( 6) O 8 s( 0.79%)p 8.98( 7.06%)d99.99( 91.71%) f 0.57( 0.45%) 247. (0.00000) RY*( 7) O 8 s( 2.06%)p47.52( 97.86%)d 0.04( 0.08%) f 0.00( 0.00%) 248. (0.00000) RY*( 8) O 8 s( 95.42%)p 0.04( 3.94%)d 0.01( 0.64%) f 0.00( 0.00%) 249. (0.00000) RY*( 9) O 8 s( 0.80%)p99.99( 97.68%)d 1.88( 1.51%) f 0.01( 0.01%) 250. (0.00001) RY*(10) O 8 s( 4.26%)p 6.18( 26.36%)d16.27( 69.38%) f 0.00( 0.00%) 251. (0.00000) RY*(11) O 8 s( 0.02%)p38.03( 0.73%)d99.99( 99.25%) f 0.01( 0.00%) 252. (0.00000) RY*(12) O 8 s( 1.20%)p11.36( 13.61%)d71.12( 85.19%) f 0.00( 0.00%) 253. (0.00000) RY*(13) O 8 s( 0.07%)p24.87( 1.66%)d99.99( 98.27%) f 0.02( 0.00%) 254. (0.00000) RY*(14) O 8 s( 0.32%)p11.19( 3.60%)d99.99( 96.07%) f 0.00( 0.00%) 255. (0.00000) RY*(15) O 8 s( 0.02%)p29.69( 0.57%)d99.99( 99.41%) f 0.03( 0.00%) 256. (0.00000) RY*(16) O 8 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) f 0.00( 0.00%) 257. (0.00000) RY*(17) O 8 s( 0.00%)p 1.00( 2.13%)d45.86( 97.86%) f 0.00( 0.00%) 258. (0.00000) RY*(18) O 8 s( 1.21%)p16.39( 19.85%)d65.19( 78.94%) f 0.00( 0.00%) 259. (0.00000) RY*(19) O 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) f 0.00( 0.00%) 260. (0.00000) RY*(20) O 8 s( 0.00%)p 1.00( 0.09%)d 0.80( 0.08%) f99.99( 99.83%) 261. (0.00000) RY*(21) O 8 s( 0.00%)p 1.00( 0.16%)d 1.22( 0.20%) f99.99( 99.63%) 262. (0.00000) RY*(22) O 8 s( 0.00%)p 1.00( 0.06%)d 1.52( 0.08%) f99.99( 99.86%) 263. (0.00000) RY*(23) O 8 s( 0.00%)p 1.00( 0.06%)d 0.50( 0.03%) f99.99( 99.92%) 264. (0.00000) RY*(24) O 8 s( 0.00%)p 1.00( 0.10%)d 0.99( 0.10%) f99.99( 99.79%) 265. (0.00000) RY*(25) O 8 s( 0.00%)p 1.00( 0.28%)d 0.18( 0.05%) f99.99( 99.68%) 266. (0.00000) RY*(26) O 8 s( 0.01%)p32.17( 0.45%)d54.93( 0.77%) f99.99( 98.76%) 267. (0.02942) BD*( 1)Cr 1 - C 2 ( 72.96%) 0.8541*Cr 1 s( 27.55%)p 1.81( 49.99%)d 0.81( 22.45%) f 0.00( 0.01%)g 0.00( 0.00%) 0.0000 -0.0000 -0.0011 0.5248 0.0024 0.0004 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0002 0.6909 -0.0031 -0.0007 0.0000 0.0004 -0.1494 0.0075 -0.0114 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.3060 -0.0226 -0.0049 -0.0031 -0.3072 -0.0263 -0.0034 -0.0004 -0.1870 -0.0159 -0.0029 0.0000 0.0072 0.0022 -0.0000 0.0000 0.0012 -0.0025 0.0036 0.0015 0.0000 0.0000 -0.0000 0.0000 -0.0073 -0.0021 0.0009 -0.0000 0.0013 0.0001 -0.0000 -0.0000 0.0002 0.0016 -0.0000 ( 27.04%) -0.5200* C 2 s( 66.80%)p 0.50( 33.17%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0001 0.8156 0.0521 0.0007 -0.0005 0.0000 0.0000 0.0000 -0.5707 0.0251 0.0092 0.0730 -0.0031 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0013 -0.0035 0.0008 -0.0109 0.0023 -0.0036 -0.0029 0.0000 0.0053 -0.0037 0.0000 0.0000 0.0103 268. (0.02942) BD*( 1)Cr 1 - C 4 ( 72.96%) 0.8541*Cr 1 s( 27.55%)p 1.81( 49.99%)d 0.81( 22.45%) f 0.00( 0.01%)g 0.00( 0.00%) 0.0000 -0.0000 -0.0011 0.5248 0.0024 0.0004 0.0000 0.0002 0.5984 -0.0027 -0.0006 -0.0000 -0.0001 -0.3455 0.0016 0.0004 0.0000 0.0004 -0.1494 0.0075 -0.0114 -0.2660 -0.0228 -0.0029 -0.0003 -0.2650 -0.0196 -0.0043 -0.0027 0.1530 0.0113 0.0025 0.0015 0.1536 0.0131 0.0017 0.0002 -0.1870 -0.0159 -0.0029 0.0000 0.0072 0.0022 0.0010 -0.0021 -0.0006 0.0012 -0.0018 -0.0007 0.0031 0.0013 0.0000 0.0000 -0.0073 -0.0021 0.0009 0.0011 -0.0006 -0.0001 0.0001 -0.0000 0.0002 -0.0008 -0.0014 ( 27.04%) -0.5200* C 4 s( 66.80%)p 0.50( 33.17%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0001 0.8156 0.0521 0.0007 -0.0005 -0.4942 0.0217 0.0080 0.2853 -0.0125 -0.0046 0.0730 -0.0031 -0.0047 0.0007 -0.0095 0.0011 -0.0030 -0.0006 0.0017 -0.0004 0.0055 0.0023 -0.0036 -0.0029 0.0046 -0.0026 0.0018 -0.0032 -0.0000 0.0103 269. (0.05677) BD*( 1)Cr 1 - O 5 ( 68.95%) 0.8304*Cr 1 s( 12.57%)p 0.07( 0.93%)d 6.87( 86.37%) f 0.01( 0.12%)g 0.00( 0.01%) -0.0000 -0.0000 0.0000 -0.3545 0.0059 -0.0048 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0004 -0.0963 -0.0052 -0.0022 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 -0.9260 0.0773 0.0147 0.0033 -0.0323 -0.0106 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0021 0.0017 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 ( 31.05%) -0.5572* O 5 s( 28.49%)p 2.51( 71.40%)d 0.00( 0.10%) f 0.00( 0.01%) -0.0000 -0.5337 0.0011 0.0024 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8450 0.0057 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0322 -0.0037 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 270. (0.02546) BD*( 2)Cr 1 - O 5 ( 76.69%) 0.8757*Cr 1 s( 0.00%)p 1.00( 24.60%)d 3.05( 75.07%) f 0.01( 0.31%)g 0.00( 0.02%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0004 0.4958 -0.0003 0.0140 -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 0.8084 -0.0174 0.0071 -0.0194 0.3089 0.0306 -0.0067 -0.0059 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0552 -0.0053 -0.0050 0.0022 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0130 0.0013 0.0000 0.0000 -0.0000 0.0011 -0.0000 ( 23.31%) -0.4828* O 5 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.15%) f 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0062 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0382 0.0022 0.0026 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0090 -0.0004 0.0000 0.0000 0.0000 271. (0.02546) BD*( 3)Cr 1 - O 5 ( 76.69%) 0.8757*Cr 1 s( 0.00%)p 1.00( 24.60%)d 3.05( 75.07%) f 0.01( 0.31%)g 0.00( 0.02%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0004 0.4958 -0.0003 0.0140 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.3089 0.0306 -0.0067 -0.0059 0.8084 -0.0174 0.0071 -0.0194 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 0.0552 -0.0053 0.0000 -0.0000 -0.0000 0.0000 -0.0050 0.0022 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0130 0.0000 -0.0000 0.0013 -0.0000 -0.0000 -0.0000 -0.0011 ( 23.31%) -0.4828* O 5 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.15%) f 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0062 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 -0.0003 -0.0382 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 0.0000 0.0000 -0.0004 0.0000 0.0000 272. (0.02942) BD*( 1)Cr 1 - C 6 ( 72.96%) 0.8541*Cr 1 s( 27.55%)p 1.81( 49.99%)d 0.81( 22.45%) f 0.00( 0.01%)g 0.00( 0.00%) 0.0000 -0.0000 -0.0011 0.5248 0.0024 0.0004 -0.0000 -0.0002 -0.5984 0.0027 0.0006 -0.0000 -0.0001 -0.3455 0.0016 0.0004 0.0000 0.0004 -0.1494 0.0075 -0.0114 0.2660 0.0228 0.0029 0.0003 0.2650 0.0196 0.0043 0.0027 0.1530 0.0113 0.0025 0.0015 0.1536 0.0131 0.0017 0.0002 -0.1870 -0.0159 -0.0029 0.0000 0.0072 0.0022 -0.0010 0.0021 -0.0006 0.0012 -0.0018 -0.0007 -0.0031 -0.0013 -0.0000 -0.0000 -0.0073 -0.0021 0.0009 -0.0011 -0.0006 -0.0001 -0.0001 0.0000 0.0002 -0.0008 0.0014 ( 27.04%) -0.5200* C 6 s( 66.80%)p 0.50( 33.17%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0001 0.8156 0.0521 0.0007 -0.0005 0.4942 -0.0217 -0.0080 0.2853 -0.0125 -0.0046 0.0730 -0.0031 -0.0047 -0.0007 0.0095 -0.0011 0.0030 -0.0006 0.0017 -0.0004 0.0055 0.0023 -0.0036 -0.0029 -0.0046 -0.0026 0.0018 0.0032 0.0000 0.0103 273. (0.00820) BD*( 1) C 2 - O 3 ( 69.55%) 0.8340* C 2 s( 35.69%)p 1.80( 64.19%)d 0.00( 0.09%) f 0.00( 0.02%) -0.0001 0.5701 -0.1786 -0.0012 0.0016 0.0000 0.0000 0.0000 0.7768 0.0637 -0.0039 -0.1852 -0.0105 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0092 0.0048 -0.0203 0.0152 -0.0099 0.0089 0.0031 0.0000 -0.0076 0.0042 0.0000 0.0000 -0.0113 ( 30.45%) -0.5518* O 3 s( 48.80%)p 1.03( 50.47%)d 0.01( 0.71%) f 0.00( 0.02%) 0.0000 0.6985 -0.0055 0.0014 0.0005 0.0000 0.0000 0.0000 -0.7083 0.0102 0.0045 0.0537 -0.0014 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0191 -0.0006 -0.0721 -0.0017 -0.0394 -0.0009 -0.0030 0.0000 0.0081 -0.0039 0.0000 0.0000 0.0118 274. (0.18620) BD*( 2) C 2 - O 3 ( 76.49%) 0.8746* C 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.24%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0029 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0486 0.0022 -0.0074 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.0000 0.0000 0.0014 0.0055 0.0000 ( 23.51%) -0.4848* O 3 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.52%) f 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9973 -0.0016 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0709 0.0012 0.0114 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0030 0.0000 0.0000 -0.0040 -0.0152 0.0000 275. (0.02189) BD*( 3) C 2 - O 3 ( 73.27%) 0.8560* C 2 s( 0.24%)p99.99( 99.55%)d 0.82( 0.20%) f 0.01( 0.00%) -0.0001 0.0494 -0.0032 -0.0008 -0.0001 0.0000 0.0000 0.0000 0.1957 0.0065 0.0011 0.9783 -0.0085 0.0087 0.0000 0.0000 0.0000 0.0000 0.0420 0.0023 -0.0079 0.0013 -0.0130 -0.0007 0.0037 0.0000 0.0011 0.0031 0.0000 0.0000 0.0001 ( 26.73%) -0.5170* O 3 s( 0.16%)p99.99( 99.28%)d 3.48( 0.54%) f 0.16( 0.02%) 0.0000 0.0394 -0.0010 -0.0001 0.0000 0.0000 0.0000 0.0000 0.1142 0.0001 0.0002 0.9898 -0.0034 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0711 0.0007 0.0074 -0.0004 0.0173 -0.0001 -0.0080 0.0000 -0.0062 -0.0119 0.0000 0.0000 -0.0018 276. (0.00820) BD*( 1) C 4 - O 7 ( 69.55%) 0.8340* C 4 s( 35.69%)p 1.80( 64.19%)d 0.00( 0.09%) f 0.00( 0.02%) -0.0001 0.5701 -0.1786 -0.0012 0.0016 0.6728 0.0551 -0.0034 -0.3884 -0.0318 0.0020 -0.1852 -0.0105 0.0007 -0.0175 0.0132 -0.0080 0.0042 0.0046 -0.0024 0.0101 -0.0076 -0.0099 0.0089 0.0031 -0.0065 0.0038 -0.0021 0.0036 0.0000 -0.0113 ( 30.45%) -0.5518* O 7 s( 48.80%)p 1.03( 50.47%)d 0.01( 0.71%) f 0.00( 0.02%) 0.0000 0.6985 -0.0055 0.0014 0.0005 -0.6134 0.0088 0.0039 0.3541 -0.0051 -0.0023 0.0537 -0.0014 -0.0007 -0.0625 -0.0015 -0.0165 -0.0005 0.0095 0.0003 0.0361 0.0009 -0.0394 -0.0009 -0.0030 0.0070 -0.0041 0.0020 -0.0034 0.0000 0.0118 277. (0.18620) BD*( 2) C 4 - O 7 ( 76.49%) 0.8746* C 4 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.24%) f 0.00( 0.00%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.4994 0.0015 0.0033 0.8649 0.0025 0.0057 0.0000 0.0000 -0.0000 0.0243 0.0011 -0.0037 -0.0002 -0.0064 -0.0003 0.0421 0.0019 -0.0000 -0.0000 -0.0000 0.0013 0.0023 0.0012 0.0007 -0.0055 0.0000 ( 23.51%) -0.4848* O 7 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.52%) f 0.00( 0.03%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.4986 -0.0008 -0.0003 0.8637 -0.0014 -0.0006 -0.0000 0.0000 -0.0000 -0.0354 0.0006 0.0057 -0.0001 0.0099 -0.0001 -0.0614 0.0010 0.0000 0.0000 0.0000 -0.0015 -0.0026 -0.0034 -0.0020 0.0152 -0.0000 278. (0.02189) BD*( 3) C 4 - O 7 ( 73.27%) 0.8560* C 4 s( 0.24%)p99.99( 99.55%)d 0.82( 0.20%) f 0.01( 0.00%) -0.0001 0.0494 -0.0032 -0.0008 -0.0001 0.1695 0.0056 0.0010 -0.0978 -0.0033 -0.0006 0.9783 -0.0085 0.0087 -0.0068 0.0011 0.0364 0.0020 -0.0210 -0.0011 0.0039 -0.0006 -0.0130 -0.0007 0.0037 0.0010 -0.0006 -0.0015 0.0027 -0.0000 0.0001 ( 26.73%) -0.5170* O 7 s( 0.16%)p99.99( 99.28%)d 3.48( 0.54%) f 0.16( 0.02%) 0.0000 0.0394 -0.0010 -0.0001 0.0000 0.0989 0.0001 0.0001 -0.0571 -0.0001 -0.0001 0.9898 -0.0034 -0.0011 0.0064 -0.0003 -0.0616 0.0006 0.0356 -0.0003 -0.0037 0.0002 0.0173 -0.0001 -0.0080 -0.0054 0.0031 0.0060 -0.0103 0.0000 -0.0018 279. (0.00820) BD*( 1) C 6 - O 8 ( 69.55%) 0.8340* C 6 s( 35.69%)p 1.80( 64.19%)d 0.00( 0.09%) f 0.00( 0.02%) -0.0001 0.5701 -0.1786 -0.0012 0.0016 -0.6728 -0.0551 0.0034 -0.3884 -0.0318 0.0020 -0.1852 -0.0105 0.0007 0.0175 -0.0132 0.0080 -0.0042 0.0046 -0.0024 0.0101 -0.0076 -0.0099 0.0089 0.0031 0.0065 0.0038 -0.0021 -0.0036 -0.0000 -0.0113 ( 30.45%) -0.5518* O 8 s( 48.80%)p 1.03( 50.47%)d 0.01( 0.71%) f 0.00( 0.02%) 0.0000 0.6985 -0.0055 0.0014 0.0005 0.6134 -0.0088 -0.0039 0.3541 -0.0051 -0.0023 0.0537 -0.0014 -0.0007 0.0625 0.0015 0.0165 0.0005 0.0095 0.0003 0.0361 0.0009 -0.0394 -0.0009 -0.0030 -0.0070 -0.0041 0.0020 0.0034 0.0000 0.0118 280. (0.18620) BD*( 2) C 6 - O 8 ( 76.49%) 0.8746* C 6 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.24%) f 0.00( 0.00%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.4994 -0.0015 -0.0033 0.8649 0.0025 0.0057 -0.0000 0.0000 -0.0000 -0.0243 -0.0011 0.0037 0.0002 -0.0064 -0.0003 0.0421 0.0019 -0.0000 -0.0000 0.0000 -0.0013 0.0023 0.0012 -0.0007 0.0055 -0.0000 ( 23.51%) -0.4848* O 8 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.52%) f 0.00( 0.03%) -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.4986 0.0008 0.0003 0.8637 -0.0014 -0.0006 -0.0000 -0.0000 -0.0000 0.0354 -0.0006 -0.0057 0.0001 0.0099 -0.0001 -0.0614 0.0010 -0.0000 -0.0000 -0.0000 0.0015 -0.0026 -0.0034 0.0020 -0.0152 0.0000 281. (0.02189) BD*( 3) C 6 - O 8 ( 73.27%) 0.8560* C 6 s( 0.24%)p99.99( 99.55%)d 0.82( 0.20%) f 0.01( 0.00%) -0.0001 0.0494 -0.0032 -0.0008 -0.0001 -0.1695 -0.0056 -0.0010 -0.0978 -0.0033 -0.0006 0.9783 -0.0085 0.0087 0.0068 -0.0011 -0.0364 -0.0020 -0.0210 -0.0011 0.0039 -0.0006 -0.0130 -0.0007 0.0037 -0.0010 -0.0006 -0.0015 -0.0027 0.0000 0.0001 ( 26.73%) -0.5170* O 8 s( 0.16%)p99.99( 99.28%)d 3.48( 0.54%) f 0.16( 0.02%) 0.0000 0.0394 -0.0010 -0.0001 0.0000 -0.0989 -0.0001 -0.0001 -0.0571 -0.0001 -0.0001 0.9898 -0.0034 -0.0011 -0.0064 0.0003 0.0616 -0.0006 0.0356 -0.0003 -0.0037 0.0002 0.0173 -0.0001 -0.0080 0.0054 0.0031 0.0060 0.0103 -0.0000 -0.0018 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)Cr 1 - C 2 102.8 90.0 -- -- -- 83.1 270.0 5.9 2. BD ( 1)Cr 1 - C 4 102.8 330.0 -- -- -- 83.1 150.0 5.9 4. BD ( 2)Cr 1 - O 5 0.0 0.0 -- -- -- 90.0 90.0 90.0 5. BD ( 3)Cr 1 - O 5 0.0 0.0 -- -- -- 90.0 0.0 90.0 6. BD ( 1)Cr 1 - C 6 102.8 210.0 -- -- -- 83.1 30.0 5.9 7. BD ( 1) C 2 - O 3 99.2 90.0 103.1 90.0 3.9 85.7 270.0 5.0 8. BD ( 2) C 2 - O 3 99.2 90.0 90.0 0.0 90.0 90.0 0.0 90.0 9. BD ( 3) C 2 - O 3 99.2 90.0 11.7 90.0 87.5 6.6 90.0 87.4 10. BD ( 1) C 4 - O 7 99.2 330.0 103.1 330.0 3.9 85.7 150.0 5.0 11. BD ( 2) C 4 - O 7 99.2 330.0 90.0 60.0 90.0 90.0 60.0 90.0 12. BD ( 3) C 4 - O 7 99.2 330.0 11.7 330.0 87.5 6.6 330.0 87.4 13. BD ( 1) C 6 - O 8 99.2 210.0 103.1 210.0 3.9 85.7 30.0 5.0 14. BD ( 2) C 6 - O 8 99.2 210.0 90.0 120.0 90.0 90.0 120.0 90.0 15. BD ( 3) C 6 - O 8 99.2 210.0 11.7 210.0 87.5 6.6 210.0 87.4 34. LP*( 3)Cr 1 -- -- 0.0 0.0 -- -- -- -- 35. LP ( 1) O 3 -- -- 98.9 90.0 -- -- -- -- 36. LP ( 1) O 5 -- -- 0.0 0.0 -- -- -- -- 37. LP ( 1) O 7 -- -- 98.9 330.0 -- -- -- -- 38. LP ( 1) O 8 -- -- 98.9 210.0 -- -- -- -- 274. BD*( 2) C 2 - O 3 99.2 90.0 90.0 0.0 90.0 90.0 0.0 90.0 277. BD*( 2) C 4 - O 7 99.2 330.0 90.0 60.0 90.0 90.0 60.0 90.0 280. BD*( 2) C 6 - O 8 99.2 210.0 90.0 120.0 90.0 90.0 120.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 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)Cr 1 - C 2 /111. RY*( 1) O 3 1.93 1.88 0.054 1. BD ( 1)Cr 1 - C 2 /269. BD*( 1)Cr 1 - O 5 6.44 0.84 0.066 1. BD ( 1)Cr 1 - C 2 /270. BD*( 2)Cr 1 - O 5 5.21 0.82 0.058 1. BD ( 1)Cr 1 - C 2 /273. BD*( 1) C 2 - O 3 1.05 1.50 0.036 1. BD ( 1)Cr 1 - C 2 /276. BD*( 1) C 4 - O 7 0.51 1.50 0.025 1. BD ( 1)Cr 1 - C 2 /277. BD*( 2) C 4 - O 7 1.07 0.74 0.026 1. BD ( 1)Cr 1 - C 2 /279. BD*( 1) C 6 - O 8 0.51 1.50 0.025 1. BD ( 1)Cr 1 - C 2 /280. BD*( 2) C 6 - O 8 1.07 0.74 0.026 2. BD ( 1)Cr 1 - C 4 /215. RY*( 1) O 7 1.93 1.88 0.054 2. BD ( 1)Cr 1 - C 4 /269. BD*( 1)Cr 1 - O 5 6.44 0.84 0.066 2. BD ( 1)Cr 1 - C 4 /270. BD*( 2)Cr 1 - O 5 1.30 0.82 0.029 2. BD ( 1)Cr 1 - C 4 /271. BD*( 3)Cr 1 - O 5 3.90 0.82 0.051 2. BD ( 1)Cr 1 - C 4 /273. BD*( 1) C 2 - O 3 0.51 1.50 0.025 2. BD ( 1)Cr 1 - C 4 /274. BD*( 2) C 2 - O 3 1.07 0.74 0.026 2. BD ( 1)Cr 1 - C 4 /276. BD*( 1) C 4 - O 7 1.05 1.50 0.036 2. BD ( 1)Cr 1 - C 4 /279. BD*( 1) C 6 - O 8 0.51 1.50 0.025 2. BD ( 1)Cr 1 - C 4 /280. BD*( 2) C 6 - O 8 1.07 0.74 0.026 3. BD ( 1)Cr 1 - O 5 / 34. LP*( 3)Cr 1 22.10 1.18 0.149 3. BD ( 1)Cr 1 - O 5 / 86. RY*( 2) C 2 0.92 2.76 0.045 3. BD ( 1)Cr 1 - O 5 /138. RY*( 2) C 4 0.92 2.76 0.045 3. BD ( 1)Cr 1 - O 5 /190. RY*( 2) C 6 0.92 2.76 0.045 3. BD ( 1)Cr 1 - O 5 /267. BD*( 1)Cr 1 - C 2 4.60 1.27 0.068 3. BD ( 1)Cr 1 - O 5 /268. BD*( 1)Cr 1 - C 4 4.60 1.27 0.068 3. BD ( 1)Cr 1 - O 5 /269. BD*( 1)Cr 1 - O 5 3.27 1.09 0.053 3. BD ( 1)Cr 1 - O 5 /272. BD*( 1)Cr 1 - C 6 4.60 1.27 0.068 3. BD ( 1)Cr 1 - O 5 /273. BD*( 1) C 2 - O 3 0.54 1.75 0.028 3. BD ( 1)Cr 1 - O 5 /276. BD*( 1) C 4 - O 7 0.54 1.75 0.028 3. BD ( 1)Cr 1 - O 5 /279. BD*( 1) C 6 - O 8 0.54 1.75 0.028 4. BD ( 2)Cr 1 - O 5 / 86. RY*( 2) C 2 0.84 2.27 0.039 4. BD ( 2)Cr 1 - O 5 / 88. RY*( 4) C 2 0.73 1.75 0.032 4. BD ( 2)Cr 1 - O 5 /267. BD*( 1)Cr 1 - C 2 6.80 0.78 0.065 4. BD ( 2)Cr 1 - O 5 /268. BD*( 1)Cr 1 - C 4 1.70 0.78 0.033 4. BD ( 2)Cr 1 - O 5 /270. BD*( 2)Cr 1 - O 5 1.17 0.58 0.023 4. BD ( 2)Cr 1 - O 5 /272. BD*( 1)Cr 1 - C 6 1.70 0.78 0.033 4. BD ( 2)Cr 1 - O 5 /275. BD*( 3) C 2 - O 3 1.51 0.52 0.025 4. BD ( 2)Cr 1 - O 5 /277. BD*( 2) C 4 - O 7 2.19 0.50 0.031 4. BD ( 2)Cr 1 - O 5 /280. BD*( 2) C 6 - O 8 2.19 0.50 0.031 5. BD ( 3)Cr 1 - O 5 /138. RY*( 2) C 4 0.63 2.27 0.034 5. BD ( 3)Cr 1 - O 5 /140. RY*( 4) C 4 0.55 1.75 0.028 5. BD ( 3)Cr 1 - O 5 /190. RY*( 2) C 6 0.63 2.27 0.034 5. BD ( 3)Cr 1 - O 5 /192. RY*( 4) C 6 0.55 1.75 0.028 5. BD ( 3)Cr 1 - O 5 /268. BD*( 1)Cr 1 - C 4 5.10 0.78 0.056 5. BD ( 3)Cr 1 - O 5 /271. BD*( 3)Cr 1 - O 5 1.17 0.58 0.023 5. BD ( 3)Cr 1 - O 5 /272. BD*( 1)Cr 1 - C 6 5.10 0.78 0.056 5. BD ( 3)Cr 1 - O 5 /274. BD*( 2) C 2 - O 3 2.92 0.50 0.035 5. BD ( 3)Cr 1 - O 5 /277. BD*( 2) C 4 - O 7 0.73 0.50 0.018 5. BD ( 3)Cr 1 - O 5 /278. BD*( 3) C 4 - O 7 1.13 0.52 0.022 5. BD ( 3)Cr 1 - O 5 /280. BD*( 2) C 6 - O 8 0.73 0.50 0.018 5. BD ( 3)Cr 1 - O 5 /281. BD*( 3) C 6 - O 8 1.13 0.52 0.022 6. BD ( 1)Cr 1 - C 6 /241. RY*( 1) O 8 1.93 1.88 0.054 6. BD ( 1)Cr 1 - C 6 /269. BD*( 1)Cr 1 - O 5 6.44 0.84 0.066 6. BD ( 1)Cr 1 - C 6 /270. BD*( 2)Cr 1 - O 5 1.30 0.82 0.029 6. BD ( 1)Cr 1 - C 6 /271. BD*( 3)Cr 1 - O 5 3.90 0.82 0.051 6. BD ( 1)Cr 1 - C 6 /273. BD*( 1) C 2 - O 3 0.51 1.50 0.025 6. BD ( 1)Cr 1 - C 6 /274. BD*( 2) C 2 - O 3 1.07 0.74 0.026 6. BD ( 1)Cr 1 - C 6 /276. BD*( 1) C 4 - O 7 0.51 1.50 0.025 6. BD ( 1)Cr 1 - C 6 /277. BD*( 2) C 4 - O 7 1.07 0.74 0.026 6. BD ( 1)Cr 1 - C 6 /279. BD*( 1) C 6 - O 8 1.05 1.50 0.036 7. BD ( 1) C 2 - O 3 / 85. RY*( 1) C 2 1.30 2.30 0.049 9. BD ( 3) C 2 - O 3 / 34. LP*( 3)Cr 1 0.74 0.82 0.023 9. BD ( 3) C 2 - O 3 /270. BD*( 2)Cr 1 - O 5 0.98 0.71 0.024 10. BD ( 1) C 4 - O 7 /137. RY*( 1) C 4 1.30 2.30 0.049 12. BD ( 3) C 4 - O 7 / 34. LP*( 3)Cr 1 0.74 0.82 0.023 12. BD ( 3) C 4 - O 7 /271. BD*( 3)Cr 1 - O 5 0.74 0.71 0.020 13. BD ( 1) C 6 - O 8 /189. RY*( 1) C 6 1.30 2.30 0.049 15. BD ( 3) C 6 - O 8 / 34. LP*( 3)Cr 1 0.74 0.82 0.023 15. BD ( 3) C 6 - O 8 /271. BD*( 3)Cr 1 - O 5 0.74 0.71 0.020 16. CR ( 1)Cr 1 /269. BD*( 1)Cr 1 - O 5 0.61 211.58 0.326 17. CR ( 2)Cr 1 /269. BD*( 1)Cr 1 - O 5 1.14 30.36 0.169 18. CR ( 3)Cr 1 / 85. RY*( 1) C 2 1.57 4.99 0.079 18. CR ( 3)Cr 1 /137. RY*( 1) C 4 1.57 4.99 0.079 18. CR ( 3)Cr 1 /189. RY*( 1) C 6 1.57 4.99 0.079 18. CR ( 3)Cr 1 /269. BD*( 1)Cr 1 - O 5 11.40 4.28 0.199 18. CR ( 3)Cr 1 /273. BD*( 1) C 2 - O 3 5.85 4.94 0.152 18. CR ( 3)Cr 1 /276. BD*( 1) C 4 - O 7 5.85 4.94 0.152 18. CR ( 3)Cr 1 /279. BD*( 1) C 6 - O 8 5.85 4.94 0.152 20. CR ( 5)Cr 1 /268. BD*( 1)Cr 1 - C 4 0.87 2.37 0.041 20. CR ( 5)Cr 1 /272. BD*( 1)Cr 1 - C 6 0.87 2.37 0.041 20. CR ( 5)Cr 1 /274. BD*( 2) C 2 - O 3 0.73 2.09 0.037 20. CR ( 5)Cr 1 /276. BD*( 1) C 4 - O 7 1.64 2.85 0.061 20. CR ( 5)Cr 1 /279. BD*( 1) C 6 - O 8 1.64 2.85 0.061 22. CR ( 7)Cr 1 / 85. RY*( 1) C 2 0.52 2.90 0.035 22. CR ( 7)Cr 1 /267. BD*( 1)Cr 1 - C 2 1.16 2.37 0.047 22. CR ( 7)Cr 1 /273. BD*( 1) C 2 - O 3 2.19 2.85 0.071 22. CR ( 7)Cr 1 /276. BD*( 1) C 4 - O 7 0.55 2.85 0.035 22. CR ( 7)Cr 1 /277. BD*( 2) C 4 - O 7 0.55 2.09 0.032 22. CR ( 7)Cr 1 /279. BD*( 1) C 6 - O 8 0.55 2.85 0.035 22. CR ( 7)Cr 1 /280. BD*( 2) C 6 - O 8 0.55 2.09 0.032 24. CR ( 9)Cr 1 / 34. LP*( 3)Cr 1 2.00 2.30 0.062 24. CR ( 9)Cr 1 /269. BD*( 1)Cr 1 - O 5 28.66 2.20 0.226 24. CR ( 9)Cr 1 /275. BD*( 3) C 2 - O 3 0.54 2.12 0.030 24. CR ( 9)Cr 1 /278. BD*( 3) C 4 - O 7 0.54 2.12 0.030 24. CR ( 9)Cr 1 /281. BD*( 3) C 6 - O 8 0.54 2.12 0.030 25. CR ( 1) C 2 /113. RY*( 3) O 3 1.15 11.53 0.103 25. CR ( 1) C 2 /267. BD*( 1)Cr 1 - C 2 0.63 10.86 0.074 25. CR ( 1) C 2 /273. BD*( 1) C 2 - O 3 0.73 11.34 0.081 26. CR ( 1) O 3 / 85. RY*( 1) C 2 6.90 20.30 0.335 27. CR ( 1) C 4 /217. RY*( 3) O 7 1.15 11.53 0.103 27. CR ( 1) C 4 /268. BD*( 1)Cr 1 - C 4 0.63 10.86 0.074 27. CR ( 1) C 4 /276. BD*( 1) C 4 - O 7 0.73 11.34 0.081 28. CR ( 1) O 5 / 34. LP*( 3)Cr 1 25.61 19.55 0.657 28. CR ( 1) O 5 / 39. RY*( 1)Cr 1 0.77 20.02 0.111 29. CR ( 1) C 6 /243. RY*( 3) O 8 1.15 11.53 0.103 29. CR ( 1) C 6 /272. BD*( 1)Cr 1 - C 6 0.63 10.86 0.074 29. CR ( 1) C 6 /279. BD*( 1) C 6 - O 8 0.73 11.34 0.081 30. CR ( 1) O 7 /137. RY*( 1) C 4 6.90 20.30 0.335 31. CR ( 1) O 8 /189. RY*( 1) C 6 6.90 20.30 0.335 32. LP ( 1)Cr 1 / 87. RY*( 3) C 2 0.51 2.68 0.036 32. LP ( 1)Cr 1 / 89. RY*( 5) C 2 1.08 1.63 0.040 32. LP ( 1)Cr 1 /137. RY*( 1) C 4 1.05 1.13 0.033 32. LP ( 1)Cr 1 /138. RY*( 2) C 4 3.81 2.09 0.086 32. LP ( 1)Cr 1 /163. RY*( 1) O 5 3.58 1.09 0.060 32. LP ( 1)Cr 1 /189. RY*( 1) C 6 1.05 1.13 0.033 32. LP ( 1)Cr 1 /190. RY*( 2) C 6 3.81 2.09 0.086 32. LP ( 1)Cr 1 /268. BD*( 1)Cr 1 - C 4 0.56 0.60 0.018 32. LP ( 1)Cr 1 /271. BD*( 3)Cr 1 - O 5 1.37 0.40 0.022 32. LP ( 1)Cr 1 /272. BD*( 1)Cr 1 - C 6 0.56 0.60 0.018 32. LP ( 1)Cr 1 /274. BD*( 2) C 2 - O 3 41.05 0.32 0.105 32. LP ( 1)Cr 1 /277. BD*( 2) C 4 - O 7 10.26 0.32 0.053 32. LP ( 1)Cr 1 /278. BD*( 3) C 4 - O 7 3.72 0.34 0.034 32. LP ( 1)Cr 1 /280. BD*( 2) C 6 - O 8 10.26 0.32 0.053 32. LP ( 1)Cr 1 /281. BD*( 3) C 6 - O 8 3.72 0.34 0.034 33. LP ( 2)Cr 1 / 85. RY*( 1) C 2 1.40 1.13 0.038 33. LP ( 2)Cr 1 / 86. RY*( 2) C 2 5.08 2.09 0.099 33. LP ( 2)Cr 1 /138. RY*( 2) C 4 1.27 2.09 0.049 33. LP ( 2)Cr 1 /141. RY*( 5) C 4 0.81 1.63 0.035 33. LP ( 2)Cr 1 /164. RY*( 2) O 5 3.58 1.09 0.060 33. LP ( 2)Cr 1 /190. RY*( 2) C 6 1.27 2.09 0.049 33. LP ( 2)Cr 1 /193. RY*( 5) C 6 0.81 1.63 0.035 33. LP ( 2)Cr 1 /267. BD*( 1)Cr 1 - C 2 0.75 0.60 0.020 33. LP ( 2)Cr 1 /270. BD*( 2)Cr 1 - O 5 1.37 0.40 0.022 33. LP ( 2)Cr 1 /275. BD*( 3) C 2 - O 3 4.96 0.34 0.039 33. LP ( 2)Cr 1 /277. BD*( 2) C 4 - O 7 30.78 0.32 0.091 33. LP ( 2)Cr 1 /278. BD*( 3) C 4 - O 7 1.24 0.34 0.020 33. LP ( 2)Cr 1 /280. BD*( 2) C 6 - O 8 30.78 0.32 0.091 33. LP ( 2)Cr 1 /281. BD*( 3) C 6 - O 8 1.24 0.34 0.020 34. LP*( 3)Cr 1 / 39. RY*( 1)Cr 1 5.93 0.46 0.170 34. LP*( 3)Cr 1 / 61. RY*( 23)Cr 1 1.86 1.46 0.171 34. LP*( 3)Cr 1 / 62. RY*( 24)Cr 1 0.74 1.38 0.105 34. LP*( 3)Cr 1 /170. RY*( 8) O 5 1.70 4.33 0.281 34. LP*( 3)Cr 1 /267. BD*( 1)Cr 1 - C 2 0.81 0.08 0.025 34. LP*( 3)Cr 1 /268. BD*( 1)Cr 1 - C 4 0.81 0.08 0.025 34. LP*( 3)Cr 1 /272. BD*( 1)Cr 1 - C 6 0.81 0.08 0.025 35. LP ( 1) O 3 / 85. RY*( 1) C 2 17.74 1.75 0.157 35. LP ( 1) O 3 / 86. RY*( 2) C 2 0.62 2.71 0.037 35. LP ( 1) O 3 / 98. RY*( 14) C 2 0.53 2.27 0.031 35. LP ( 1) O 3 /118. RY*( 8) O 3 0.52 5.29 0.047 35. LP ( 1) O 3 /267. BD*( 1)Cr 1 - C 2 1.43 1.22 0.037 35. LP ( 1) O 3 /273. BD*( 1) C 2 - O 3 0.55 1.70 0.027 36. LP ( 1) O 5 / 34. LP*( 3)Cr 1 138.14 1.18 0.361 36. LP ( 1) O 5 / 39. RY*( 1)Cr 1 2.64 1.64 0.061 36. LP ( 1) O 5 / 61. RY*( 23)Cr 1 0.81 2.64 0.043 36. LP ( 1) O 5 / 65. RY*( 27)Cr 1 0.52 3.06 0.037 36. LP ( 1) O 5 /170. RY*( 8) O 5 1.31 5.51 0.079 36. LP ( 1) O 5 /269. BD*( 1)Cr 1 - O 5 3.69 1.09 0.058 37. LP ( 1) O 7 /137. RY*( 1) C 4 17.74 1.75 0.157 37. LP ( 1) O 7 /138. RY*( 2) C 4 0.62 2.71 0.037 37. LP ( 1) O 7 /148. RY*( 12) C 4 0.51 2.24 0.030 37. LP ( 1) O 7 /222. RY*( 8) O 7 0.52 5.29 0.047 37. LP ( 1) O 7 /268. BD*( 1)Cr 1 - C 4 1.43 1.22 0.037 37. LP ( 1) O 7 /276. BD*( 1) C 4 - O 7 0.55 1.70 0.027 38. LP ( 1) O 8 /189. RY*( 1) C 6 17.74 1.75 0.157 38. LP ( 1) O 8 /190. RY*( 2) C 6 0.62 2.71 0.037 38. LP ( 1) O 8 /200. RY*( 12) C 6 0.51 2.24 0.030 38. LP ( 1) O 8 /248. RY*( 8) O 8 0.52 5.29 0.047 38. LP ( 1) O 8 /272. BD*( 1)Cr 1 - C 6 1.43 1.22 0.037 38. LP ( 1) O 8 /279. BD*( 1) C 6 - O 8 0.55 1.70 0.027 274. BD*( 2) C 2 - O 3 / 87. RY*( 3) C 2 2.15 2.36 0.207 274. BD*( 2) C 2 - O 3 /112. RY*( 2) O 3 1.43 0.94 0.107 274. BD*( 2) C 2 - O 3 /271. BD*( 3)Cr 1 - O 5 3.23 0.08 0.043 277. BD*( 2) C 4 - O 7 /139. RY*( 3) C 4 2.15 2.36 0.207 277. BD*( 2) C 4 - O 7 /216. RY*( 2) O 7 1.43 0.94 0.107 277. BD*( 2) C 4 - O 7 /270. BD*( 2)Cr 1 - O 5 2.42 0.08 0.037 277. BD*( 2) C 4 - O 7 /271. BD*( 3)Cr 1 - O 5 0.81 0.08 0.022 280. BD*( 2) C 6 - O 8 /191. RY*( 3) C 6 2.15 2.36 0.207 280. BD*( 2) C 6 - O 8 /242. RY*( 2) O 8 1.43 0.94 0.107 280. BD*( 2) C 6 - O 8 /270. BD*( 2)Cr 1 - O 5 2.42 0.08 0.037 280. BD*( 2) C 6 - O 8 /271. BD*( 3)Cr 1 - O 5 0.81 0.08 0.022 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3O4Cr) 1. BD ( 1)Cr 1 - C 2 1.96134 -0.67845 269(g),270(g),111(v),277(v) 280(v),273(g),276(v),279(v) 2. BD ( 1)Cr 1 - C 4 1.96134 -0.67845 269(g),271(g),215(v),270(g) 274(v),280(v),276(g),273(v) 279(v) 3. BD ( 1)Cr 1 - O 5 1.96439 -0.92669 34(g),267(g),268(g),272(g) 269(g),86(v),138(v),190(v) 273(v),276(v),279(v) 4. BD ( 2)Cr 1 - O 5 1.95415 -0.43716 267(g),277(v),280(v),268(g) 272(g),275(v),270(g),86(v) 88(v) 5. BD ( 3)Cr 1 - O 5 1.95415 -0.43716 268(g),272(g),274(v),271(g) 278(v),281(v),277(v),280(v) 138(v),190(v),140(v),192(v) 6. BD ( 1)Cr 1 - C 6 1.96134 -0.67845 269(g),271(g),241(v),270(g) 274(v),277(v),279(g),273(v) 276(v) 7. BD ( 1) C 2 - O 3 1.99908 -1.42420 85(g) 8. BD ( 2) C 2 - O 3 1.99837 -0.56571 9. BD ( 3) C 2 - O 3 1.99237 -0.56677 270(v),34(v) 10. BD ( 1) C 4 - O 7 1.99908 -1.42420 137(g) 11. BD ( 2) C 4 - O 7 1.99837 -0.56571 12. BD ( 3) C 4 - O 7 1.99237 -0.56677 34(v),271(v) 13. BD ( 1) C 6 - O 8 1.99908 -1.42420 189(g) 14. BD ( 2) C 6 - O 8 1.99837 -0.56571 15. BD ( 3) C 6 - O 8 1.99237 -0.56677 34(v),271(v) 16. CR ( 1)Cr 1 2.00000 -211.42086 269(g) 17. CR ( 2)Cr 1 1.99999 -30.20198 269(g) 18. CR ( 3)Cr 1 1.98851 -4.12084 269(g),273(v),276(v),279(v) 85(v),137(v),189(v) 19. CR ( 4)Cr 1 2.00000 -21.53752 20. CR ( 5)Cr 1 1.99517 -2.02695 276(v),279(v),268(g),272(g) 274(v) 21. CR ( 6)Cr 1 2.00000 -21.53752 22. CR ( 7)Cr 1 1.99517 -2.02695 273(v),267(g),277(v),280(v) 276(v),279(v),85(v) 23. CR ( 8)Cr 1 2.00000 -21.55744 24. CR ( 9)Cr 1 1.97144 -2.03934 269(g),34(g),275(v),278(v) 281(v) 25. CR ( 1) C 2 1.99933 -10.51592 113(v),273(g),267(g) 26. CR ( 1) O 3 1.99974 -19.42731 85(v) 27. CR ( 1) C 4 1.99933 -10.51592 217(v),276(g),268(g) 28. CR ( 1) O 5 1.99984 -19.29657 34(v),39(v) 29. CR ( 1) C 6 1.99933 -10.51592 243(v),279(g),272(g) 30. CR ( 1) O 7 1.99974 -19.42731 137(v) 31. CR ( 1) O 8 1.99974 -19.42731 189(v) 32. LP ( 1)Cr 1 1.71763 -0.25809 274(v),277(v),280(v),138(v) 190(v),278(v),281(v),163(v) 271(g),89(v),137(v),189(v) 268(g),272(g),87(v) 33. LP ( 2)Cr 1 1.71763 -0.25809 277(v),280(v),86(v),275(v) 164(v),85(v),270(g),138(v) 190(v),278(v),281(v),141(v) 193(v),267(g) 34. LP*( 3)Cr 1 0.14846 0.25743 269(g),39(g),275(v),278(v) 281(v),61(g),170(v),62(g) 267(g),268(g),272(g) 35. LP ( 1) O 3 1.98272 -0.87924 85(v),267(v),86(v),273(g) 98(v),118(g) 36. LP ( 1) O 5 1.84615 -0.92528 34(v),269(g),39(v),170(g) 61(v),65(v) 37. LP ( 1) O 7 1.98272 -0.87924 137(v),268(v),138(v),276(g) 222(g),148(v) 38. LP ( 1) O 8 1.98272 -0.87924 189(v),272(v),190(v),279(g) 248(g),200(v) 39. RY*( 1)Cr 1 0.00138 0.71856 40. RY*( 2)Cr 1 0.00066 0.78187 41. RY*( 3)Cr 1 0.00066 0.78187 42. RY*( 4)Cr 1 0.00038 1.44715 43. RY*( 5)Cr 1 0.00038 1.44715 44. RY*( 6)Cr 1 0.00018 2.72459 45. RY*( 7)Cr 1 0.00009 1.37314 46. RY*( 8)Cr 1 0.00008 1.82694 47. RY*( 9)Cr 1 0.00008 2.11448 48. RY*( 10)Cr 1 0.00008 2.65677 49. RY*( 11)Cr 1 0.00008 0.67955 50. RY*( 12)Cr 1 0.00009 0.96710 51. RY*( 13)Cr 1 0.00003 3.53447 52. RY*( 14)Cr 1 0.00003 3.53447 53. RY*( 15)Cr 1 0.00000 1.66278 54. RY*( 16)Cr 1 0.00000 0.43462 55. RY*( 17)Cr 1 0.00000 3.71089 56. RY*( 18)Cr 1 0.00000 1.70662 57. RY*( 19)Cr 1 0.00000 2.39864 58. RY*( 20)Cr 1 0.00000 2.35656 59. RY*( 21)Cr 1 0.00001 1.18574 60. RY*( 22)Cr 1 0.00000 0.47222 61. RY*( 23)Cr 1 0.00000 1.71937 62. RY*( 24)Cr 1 0.00000 1.63380 63. RY*( 25)Cr 1 0.00000 5.67818 64. RY*( 26)Cr 1 0.00000 1.87145 65. RY*( 27)Cr 1 0.00000 2.13715 66. RY*( 28)Cr 1 0.00001 2.34661 67. RY*( 29)Cr 1 0.00000 3.41618 68. RY*( 30)Cr 1 0.00000 2.62117 69. RY*( 31)Cr 1 0.00000 6.19172 70. RY*( 32)Cr 1 0.00000 2.63178 71. RY*( 33)Cr 1 0.00000 6.10683 72. RY*( 34)Cr 1 0.00000 2.19600 73. RY*( 35)Cr 1 0.00001 6.52864 74. RY*( 36)Cr 1 0.00000 2.18037 75. RY*( 37)Cr 1 0.00000 6.60772 76. RY*( 38)Cr 1 0.00000 5.46617 77. RY*( 39)Cr 1 0.00000 5.86487 78. RY*( 40)Cr 1 0.00000 5.86152 79. RY*( 41)Cr 1 0.00000 5.71328 80. RY*( 42)Cr 1 0.00000 5.71312 81. RY*( 43)Cr 1 0.00000 5.67565 82. RY*( 44)Cr 1 0.00000 5.72530 83. RY*( 45)Cr 1 0.00000 5.73690 84. RY*( 46)Cr 1 0.00000 5.74080 85. RY*( 1) C 2 0.01761 0.87132 86. RY*( 2) C 2 0.00528 1.82934 87. RY*( 3) C 2 0.00228 2.42543 88. RY*( 4) C 2 0.00095 1.31289 89. RY*( 5) C 2 0.00079 1.37392 90. RY*( 6) C 2 0.00009 2.80839 91. RY*( 7) C 2 0.00008 1.86416 92. RY*( 8) C 2 0.00005 2.28069 93. RY*( 9) C 2 0.00003 0.94570 94. RY*( 10) C 2 0.00000 18.67564 95. RY*( 11) C 2 0.00000 2.54012 96. RY*( 12) C 2 0.00000 2.38822 97. RY*( 13) C 2 0.00000 1.62901 98. RY*( 14) C 2 0.00001 1.39431 99. RY*( 15) C 2 0.00000 2.32268 100. RY*( 16) C 2 0.00000 3.80619 101. RY*( 17) C 2 0.00000 2.58137 102. RY*( 18) C 2 0.00001 1.36150 103. RY*( 19) C 2 0.00000 3.01262 104. RY*( 20) C 2 0.00000 3.14454 105. RY*( 21) C 2 0.00000 2.71939 106. RY*( 22) C 2 0.00000 3.28098 107. RY*( 23) C 2 0.00000 3.42225 108. RY*( 24) C 2 0.00000 3.08128 109. RY*( 25) C 2 0.00000 3.83354 110. RY*( 26) C 2 0.00000 3.56627 111. RY*( 1) O 3 0.00143 1.20537 112. RY*( 2) O 3 0.00096 1.00478 113. RY*( 3) O 3 0.00022 1.01552 114. RY*( 4) O 3 0.00007 1.62465 115. RY*( 5) O 3 0.00000 2.66972 116. RY*( 6) O 3 0.00001 1.72977 117. RY*( 7) O 3 0.00001 3.94446 118. RY*( 8) O 3 0.00000 4.41395 119. RY*( 9) O 3 0.00000 2.42146 120. RY*( 10) O 3 0.00000 42.19546 121. RY*( 11) O 3 0.00000 6.12073 122. RY*( 12) O 3 0.00000 1.48827 123. RY*( 13) O 3 0.00000 6.09821 124. RY*( 14) O 3 0.00001 1.73713 125. RY*( 15) O 3 0.00000 6.13258 126. RY*( 16) O 3 0.00001 1.70365 127. RY*( 17) O 3 0.00000 6.44106 128. RY*( 18) O 3 0.00000 1.46446 129. RY*( 19) O 3 0.00000 6.22450 130. RY*( 20) O 3 0.00000 5.32560 131. RY*( 21) O 3 0.00000 5.11923 132. RY*( 22) O 3 0.00000 5.62344 133. RY*( 23) O 3 0.00000 5.49919 134. RY*( 24) O 3 0.00000 5.34274 135. RY*( 25) O 3 0.00000 5.65125 136. RY*( 26) O 3 0.00000 5.80290 137. RY*( 1) C 4 0.01761 0.87132 138. RY*( 2) C 4 0.00528 1.82934 139. RY*( 3) C 4 0.00228 2.42543 140. RY*( 4) C 4 0.00095 1.31289 141. RY*( 5) C 4 0.00079 1.37392 142. RY*( 6) C 4 0.00009 2.80839 143. RY*( 7) C 4 0.00008 1.86416 144. RY*( 8) C 4 0.00005 2.28069 145. RY*( 9) C 4 0.00003 0.94570 146. RY*( 10) C 4 0.00000 19.27735 147. RY*( 11) C 4 0.00000 2.45428 148. RY*( 12) C 4 0.00001 1.35945 149. RY*( 13) C 4 0.00000 2.14714 150. RY*( 14) C 4 0.00000 2.40552 151. RY*( 15) C 4 0.00000 1.80375 152. RY*( 16) C 4 0.00001 2.15350 153. RY*( 17) C 4 0.00000 2.51631 154. RY*( 18) C 4 0.00000 3.06115 155. RY*( 19) C 4 0.00001 3.05435 156. RY*( 20) C 4 0.00000 3.14024 157. RY*( 21) C 4 0.00000 3.16346 158. RY*( 22) C 4 0.00000 2.86801 159. RY*( 23) C 4 0.00000 3.16679 160. RY*( 24) C 4 0.00000 3.34469 161. RY*( 25) C 4 0.00000 3.30053 162. RY*( 26) C 4 0.00000 3.54337 163. RY*( 1) O 5 0.00439 0.82857 164. RY*( 2) O 5 0.00439 0.82857 165. RY*( 3) O 5 0.00044 2.03992 166. RY*( 4) O 5 0.00013 1.27290 167. RY*( 5) O 5 0.00004 2.15820 168. RY*( 6) O 5 0.00004 2.15820 169. RY*( 7) O 5 0.00003 4.83209 170. RY*( 8) O 5 0.00001 4.58634 171. RY*( 9) O 5 0.00000 2.67436 172. RY*( 10) O 5 0.00001 2.67511 173. RY*( 11) O 5 0.00000 6.28871 174. RY*( 12) O 5 0.00001 2.22884 175. RY*( 13) O 5 0.00000 6.38459 176. RY*( 14) O 5 0.00001 2.23958 177. RY*( 15) O 5 0.00000 6.38646 178. RY*( 16) O 5 0.00000 41.75053 179. RY*( 17) O 5 0.00000 6.27596 180. RY*( 18) O 5 0.00001 2.67553 181. RY*( 19) O 5 0.00000 5.96507 182. RY*( 20) O 5 0.00000 4.17268 183. RY*( 21) O 5 0.00000 5.59409 184. RY*( 22) O 5 0.00000 5.59390 185. RY*( 23) O 5 0.00000 5.16848 186. RY*( 24) O 5 0.00000 5.16857 187. RY*( 25) O 5 0.00000 5.13361 188. RY*( 26) O 5 0.00000 5.13574 189. RY*( 1) C 6 0.01761 0.87132 190. RY*( 2) C 6 0.00528 1.82934 191. RY*( 3) C 6 0.00228 2.42543 192. RY*( 4) C 6 0.00095 1.31289 193. RY*( 5) C 6 0.00079 1.37392 194. RY*( 6) C 6 0.00009 2.80839 195. RY*( 7) C 6 0.00008 1.86416 196. RY*( 8) C 6 0.00005 2.28069 197. RY*( 9) C 6 0.00003 0.94570 198. RY*( 10) C 6 0.00000 19.27735 199. RY*( 11) C 6 0.00000 2.45428 200. RY*( 12) C 6 0.00001 1.35945 201. RY*( 13) C 6 0.00000 2.14714 202. RY*( 14) C 6 0.00000 2.40552 203. RY*( 15) C 6 0.00000 1.80375 204. RY*( 16) C 6 0.00001 2.15350 205. RY*( 17) C 6 0.00000 2.51631 206. RY*( 18) C 6 0.00000 3.06115 207. RY*( 19) C 6 0.00001 3.05435 208. RY*( 20) C 6 0.00000 3.14024 209. RY*( 21) C 6 0.00000 3.16346 210. RY*( 22) C 6 0.00000 2.86801 211. RY*( 23) C 6 0.00000 3.16679 212. RY*( 24) C 6 0.00000 3.34469 213. RY*( 25) C 6 0.00000 3.30053 214. RY*( 26) C 6 0.00000 3.54337 215. RY*( 1) O 7 0.00143 1.20537 216. RY*( 2) O 7 0.00096 1.00478 217. RY*( 3) O 7 0.00022 1.01552 218. RY*( 4) O 7 0.00007 1.62465 219. RY*( 5) O 7 0.00001 3.62642 220. RY*( 6) O 7 0.00001 1.74974 221. RY*( 7) O 7 0.00000 2.96534 222. RY*( 8) O 7 0.00000 4.41481 223. RY*( 9) O 7 0.00000 2.42689 224. RY*( 10) O 7 0.00001 1.72719 225. RY*( 11) O 7 0.00000 6.35567 226. RY*( 12) O 7 0.00000 1.66519 227. RY*( 13) O 7 0.00000 6.12102 228. RY*( 14) O 7 0.00000 1.54472 229. RY*( 15) O 7 0.00000 6.11278 230. RY*( 16) O 7 0.00000 42.19439 231. RY*( 17) O 7 0.00000 6.21368 232. RY*( 18) O 7 0.00000 1.46302 233. RY*( 19) O 7 0.00000 6.22417 234. RY*( 20) O 7 0.00000 5.32672 235. RY*( 21) O 7 0.00000 5.49480 236. RY*( 22) O 7 0.00000 5.24172 237. RY*( 23) O 7 0.00000 5.38237 238. RY*( 24) O 7 0.00000 5.46039 239. RY*( 25) O 7 0.00000 5.65148 240. RY*( 26) O 7 0.00000 5.78725 241. RY*( 1) O 8 0.00143 1.20537 242. RY*( 2) O 8 0.00096 1.00478 243. RY*( 3) O 8 0.00022 1.01552 244. RY*( 4) O 8 0.00007 1.62465 245. RY*( 5) O 8 0.00001 3.62642 246. RY*( 6) O 8 0.00001 1.74974 247. RY*( 7) O 8 0.00000 2.96534 248. RY*( 8) O 8 0.00000 4.41481 249. RY*( 9) O 8 0.00000 2.42689 250. RY*( 10) O 8 0.00001 1.72719 251. RY*( 11) O 8 0.00000 6.35567 252. RY*( 12) O 8 0.00000 1.66519 253. RY*( 13) O 8 0.00000 6.12102 254. RY*( 14) O 8 0.00000 1.54472 255. RY*( 15) O 8 0.00000 6.11278 256. RY*( 16) O 8 0.00000 42.19439 257. RY*( 17) O 8 0.00000 6.21368 258. RY*( 18) O 8 0.00000 1.46302 259. RY*( 19) O 8 0.00000 6.22417 260. RY*( 20) O 8 0.00000 5.32672 261. RY*( 21) O 8 0.00000 5.49480 262. RY*( 22) O 8 0.00000 5.24172 263. RY*( 23) O 8 0.00000 5.38237 264. RY*( 24) O 8 0.00000 5.46039 265. RY*( 25) O 8 0.00000 5.65148 266. RY*( 26) O 8 0.00000 5.78725 267. BD*( 1)Cr 1 - C 2 0.02942 0.34073 268. BD*( 1)Cr 1 - C 4 0.02942 0.34073 269. BD*( 1)Cr 1 - O 5 0.05677 0.16000 270. BD*( 2)Cr 1 - O 5 0.02546 0.14011 271. BD*( 3)Cr 1 - O 5 0.02546 0.14011 272. BD*( 1)Cr 1 - C 6 0.02942 0.34073 273. BD*( 1) C 2 - O 3 0.00820 0.82216 274. BD*( 2) C 2 - O 3 0.18620 0.06394 280(r),277(r),271(v),87(g) 112(g) 275. BD*( 3) C 2 - O 3 0.02189 0.07861 276. BD*( 1) C 4 - O 7 0.00820 0.82216 277. BD*( 2) C 4 - O 7 0.18620 0.06394 280(r),274(r),270(v),139(g) 216(g),271(v) 278. BD*( 3) C 4 - O 7 0.02189 0.07861 279. BD*( 1) C 6 - O 8 0.00820 0.82216 280. BD*( 2) C 6 - O 8 0.18620 0.06394 277(r),274(r),270(v),191(g) 242(g),271(v) 281. BD*( 3) C 6 - O 8 0.02189 0.07861 ------------------------------- Total Lewis 72.90308 ( 98.5177%) Valence non-Lewis 0.99327 ( 1.3423%) Rydberg non-Lewis 0.10365 ( 0.1401%) ------------------------------- Total unit 1 74.00000 (100.0000%) Charge unit 1 0.00000 Sorting of NBOs: 16 17 23 21 19 30 31 26 28 25 Sorting of NBOs: 27 29 18 24 20 22 13 10 7 3 Sorting of NBOs: 36 37 38 35 2 6 1 15 9 12 Sorting of NBOs: 14 11 8 4 5 33 32 274 280 277 Sorting of NBOs: 278 275 281 270 271 269 34 267 272 268 Sorting of NBOs: 54 60 49 39 40 41 276 273 279 164 Sorting of NBOs: 163 85 189 137 93 197 145 50 216 242 Sorting of NBOs: 112 113 243 217 59 241 215 111 166 192 Sorting of NBOs: 140 88 200 148 102 45 193 141 89 98 Sorting of NBOs: 42 43 258 232 128 122 254 228 244 218 Sorting of NBOs: 114 97 62 53 252 226 126 56 61 250 Sorting of NBOs: 224 116 124 246 220 203 151 46 138 190 Sorting of NBOs: 86 195 91 143 64 165 47 65 149 201 Sorting of NBOs: 204 152 167 168 74 72 174 176 196 144 Sorting of NBOs: 92 99 66 58 96 57 202 150 119 139 Sorting of NBOs: 87 191 223 249 147 199 153 205 95 101 Sorting of NBOs: 68 70 48 115 171 172 180 105 44 194 Sorting of NBOs: 142 90 158 210 247 221 103 155 207 154 Sorting of NBOs: 206 108 208 156 104 157 209 211 159 106 Sorting of NBOs: 161 213 212 160 67 107 52 51 214 162 Sorting of NBOs: 110 245 219 55 100 109 117 182 118 222 Sorting of NBOs: 248 170 169 131 187 188 185 186 236 262 Sorting of NBOs: 130 234 260 134 237 263 238 264 76 235 Sorting of NBOs: 261 133 184 183 132 135 265 239 81 63 Sorting of NBOs: 80 79 82 83 84 240 266 136 78 77 Sorting of NBOs: 181 123 71 229 255 121 227 253 125 69 Sorting of NBOs: 231 257 259 233 129 179 173 251 225 175 Sorting of NBOs: 177 127 73 75 94 146 198 178 230 256 Sorting of NBOs: 120 Reordering of NBOs for storage: 16 17 23 21 19 30 31 26 28 25 Reordering of NBOs for storage: 27 29 18 24 20 22 13 10 7 3 Reordering of NBOs for storage: 36 37 38 35 2 6 1 15 9 12 Reordering of NBOs for storage: 14 11 8 4 5 33 32 274 280 277 Reordering of NBOs for storage: 278 275 281 270 271 269 34 267 272 268 Reordering of NBOs for storage: 276 273 279 54 60 49 39 40 41 164 Reordering of NBOs for storage: 163 85 189 137 93 197 145 50 216 242 Reordering of NBOs for storage: 112 113 243 217 59 241 215 111 166 192 Reordering of NBOs for storage: 140 88 200 148 102 45 193 141 89 98 Reordering of NBOs for storage: 42 43 258 232 128 122 254 228 244 218 Reordering of NBOs for storage: 114 97 62 53 252 226 126 56 61 250 Reordering of NBOs for storage: 224 116 124 246 220 203 151 46 138 190 Reordering of NBOs for storage: 86 195 91 143 64 165 47 65 149 201 Reordering of NBOs for storage: 204 152 167 168 74 72 174 176 196 144 Reordering of NBOs for storage: 92 99 66 58 96 57 202 150 119 139 Reordering of NBOs for storage: 87 191 223 249 147 199 153 205 95 101 Reordering of NBOs for storage: 68 70 48 115 171 172 180 105 44 194 Reordering of NBOs for storage: 142 90 158 210 247 221 103 155 207 154 Reordering of NBOs for storage: 206 108 208 156 104 157 209 211 159 106 Reordering of NBOs for storage: 161 213 212 160 67 107 52 51 214 162 Reordering of NBOs for storage: 110 245 219 55 100 109 117 182 118 222 Reordering of NBOs for storage: 248 170 169 131 187 188 185 186 236 262 Reordering of NBOs for storage: 130 234 260 134 237 263 238 264 76 235 Reordering of NBOs for storage: 261 133 184 183 132 135 265 239 81 63 Reordering of NBOs for storage: 80 79 82 83 84 240 266 136 78 77 Reordering of NBOs for storage: 181 123 71 229 255 121 227 253 125 69 Reordering of NBOs for storage: 231 257 259 233 129 179 173 251 225 175 Reordering of NBOs for storage: 177 127 73 75 94 146 198 178 230 256 Reordering of NBOs for storage: 120 Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR BD BD BD BD Labels of output orbitals: LP LP LP LP BD BD BD BD BD BD BD BD BD BD BD LP LP BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* LP* BD* BD* BD* BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* GSVD: LWork= -1665 too small for GESVD, short by 7400 words or 7400 for optimal perf. GSVD: LWork= -61488 too small for GESVD, short by 301340 words or 301340 for optimal perf. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4308 LenP2D= 11592. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 -0.000000000 -0.000000000 -0.042046753 2 6 0.000000000 0.006500561 -0.018008904 3 8 0.000000000 0.012651315 0.002247241 4 6 0.005629651 -0.003250281 -0.018008904 5 8 -0.000000000 0.000000000 0.089331741 6 6 -0.005629651 -0.003250281 -0.018008904 7 8 0.010956360 -0.006325657 0.002247241 8 8 -0.010956360 -0.006325657 0.002247241 ------------------------------------------------------------------- Cartesian Forces: Max 0.089331741 RMS 0.021740075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089331741 RMS 0.021397732 Search for a local minimum. Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.05337 0.05337 0.05337 0.05337 0.05337 Eigenvalues --- 0.05337 0.09113 0.12056 0.17668 0.18513 Eigenvalues --- 0.18513 0.18513 0.25000 0.25000 0.76624 Eigenvalues --- 1.54235 1.54235 1.54235 RFO step: Lambda=-2.31371622D-02 EMin= 5.33740332D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07391252 RMS(Int)= 0.00284950 Iteration 2 RMS(Cart)= 0.00367649 RMS(Int)= 0.00144991 Iteration 3 RMS(Cart)= 0.00001393 RMS(Int)= 0.00144990 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00144990 ClnCor: largest displacement from symmetrization is 4.12D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.58044 0.02219 0.00000 0.10654 0.11502 3.69546 R2 3.58044 0.02216 0.00000 0.10638 0.11502 3.69546 R3 2.78539 0.08933 0.00000 0.11317 0.11317 2.89856 R4 3.58044 0.02212 0.00000 0.10623 0.11502 3.69546 R5 2.12481 0.01219 0.00000 0.00779 0.00751 2.13232 R6 2.12481 0.01216 0.00000 0.00777 0.00751 2.13232 R7 2.12481 0.01213 0.00000 0.00775 0.00751 2.13232 A1 2.01087 -0.00057 0.00000 -0.02454 -0.03520 1.97568 A2 1.79477 0.00527 0.00000 0.04558 0.04522 1.83998 A3 2.01087 -0.00603 0.00000 -0.03802 -0.03520 1.97568 A4 1.79477 0.00519 0.00000 0.04546 0.04522 1.83998 A5 2.01087 -0.00565 0.00000 -0.03656 -0.03520 1.97568 A6 1.79477 0.00661 0.00000 0.04699 0.04522 1.83998 A7 3.16064 0.00238 0.00000 0.03116 0.01763 3.17827 A8 3.16064 0.00226 0.00000 0.02959 0.01763 3.17827 A9 3.16064 0.00241 0.00000 0.03155 0.01763 3.17827 A10 3.23543 0.00543 0.00000 0.07096 0.07452 3.30995 A11 3.04776 -0.00549 0.00000 -0.07175 -0.07452 2.97323 A12 3.23543 0.00550 0.00000 0.07188 0.07452 3.30995 D1 -2.09440 -0.00350 0.00000 -0.00895 0.00000 -2.09440 D2 2.40711 -0.01525 0.00000 -0.13175 -0.12885 2.27827 D3 -1.93804 -0.00759 0.00000 -0.06564 -0.06442 -2.00246 D4 1.93804 0.00766 0.00000 0.06611 0.06442 2.00246 Item Value Threshold Converged? Maximum Force 0.089332 0.000450 NO RMS Force 0.021398 0.000300 NO Maximum Displacement 0.237708 0.001800 NO RMS Displacement 0.074227 0.001200 NO Predicted change in Energy=-1.263186D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 -0.000000 -0.000000 0.243688 2 6 0 0.000000 1.885129 -0.276388 3 8 0 0.000000 3.000002 -0.450431 4 6 0 1.632569 -0.942564 -0.276388 5 8 0 -0.000000 -0.000000 1.777538 6 6 0 -1.632569 -0.942564 -0.276388 7 8 0 2.598078 -1.500001 -0.450431 8 8 0 -2.598078 -1.500001 -0.450431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.955554 0.000000 3 O 3.079255 1.128376 0.000000 4 C 1.955554 3.265139 4.270761 0.000000 5 O 1.533850 2.787889 3.736825 2.787889 0.000000 6 C 1.955554 3.265139 4.270761 3.265139 2.787889 7 O 3.079255 4.270761 5.196156 1.128376 3.736825 8 O 3.079255 4.270761 5.196156 4.270761 3.736825 6 7 8 6 C 0.000000 7 O 4.270761 0.000000 8 O 1.128376 5.196156 0.000000 Stoichiometry C3CrO4 Framework group C3V[C3(CrO),3SGV(CO)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 0.000000 0.000000 0.185803 2 6 0 0.000000 1.885129 -0.334273 3 8 0 0.000000 3.000002 -0.508316 4 6 0 1.632569 -0.942564 -0.334273 5 8 0 0.000000 0.000000 1.719653 6 6 0 -1.632569 -0.942564 -0.334273 7 8 0 2.598078 -1.500001 -0.508316 8 8 0 -2.598078 -1.500001 -0.508316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4631303 1.4631303 0.9027900 Standard basis: def2TZVPP (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A' symmetry. There are 132 symmetry adapted cartesian basis functions of A" symmetry. There are 166 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 281 basis functions, 487 primitive gaussians, 332 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 476.9233991510 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4302 LenP2D= 11499. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 281 RedAO= T EigKep= 5.88D-04 NBF= 166 115 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 166 115 Initial guess from the checkpoint file: "/var/tmp/pbs.2535609.pbs/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (?A) (?A) (?A) (A1) (?A) (?A) (?A) (A1) (A1) (E) (E) (?A) (?A) (?A) (A1) (A1) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (E) (E) (E) (E) Virtual (?B) (?B) (?B) (?A) (?A) (?A) (E) (E) (A1) (A1) (?A) (?A) (?A) (?A) (?A) (?A) (?C) (A1) (?C) (A1) (E) (E) (E) (E) (?A) (?A) (?A) (?C) (?C) (?C) (?C) (?B) (?B) (?B) (?A) (?A) (?A) (?C) (?A) (?A) (?A) (A1) (?A) (?A) (?A) (?C) (?C) (?C) (?C) (?B) (?B) (?B) (?C) (E) (E) (?A) (?A) (?A) (?C) (?C) (?C) (?A) (?A) (?A) (?C) (A1) (?C) (?C) (?C) (?C) (?C) (A1) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (A1) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (A2) (?D) (?D) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?B) (?B) (?B) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (A1) (E) (E) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (A1) (?A) (?A) (?A) (A1) (A1) (?C) (A2) (A1) (E) (E) (?C) (?C) (?A) (?A) (?A) (?E) (?E) (?E) (?E) (?E) (A1) (?C) (?C) (?E) (E) (E) (?C) (?C) (?C) (?C) (A2) (A1) (E) (E) (A1) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (A1) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?A) (?A) (?A) (?D) (?D) (?C) (?C) (?D) (?D) (?C) (A2) (A1) (?C) (?C) (?C) (A1) (?A) (?A) (?A) ExpMin= 3.41D-02 ExpMax= 2.54D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1178011547. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RM062X) = -1459.62145118 A.U. after 17 cycles NFock= 17 Conv=0.54D-08 -V/T= 2.0020 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4302 LenP2D= 11499. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 -0.000000000 0.000000000 0.006682940 2 6 0.000000000 0.004731288 -0.008206883 3 8 -0.000000000 -0.002845883 0.001905017 4 6 0.004097415 -0.002365644 -0.008206883 5 8 -0.000000000 -0.000000000 0.012222657 6 6 -0.004097415 -0.002365644 -0.008206883 7 8 -0.002464607 0.001422942 0.001905017 8 8 0.002464607 0.001422942 0.001905017 ------------------------------------------------------------------- Cartesian Forces: Max 0.012222657 RMS 0.004557290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012222657 RMS 0.004233756 Search for a local minimum. Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.40D-02 DEPred=-1.26D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 5.0454D-01 9.7216D-01 Trust test= 1.11D+00 RLast= 3.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05280 0.05337 0.05337 0.05337 0.05337 Eigenvalues --- 0.05390 0.08499 0.11744 0.17008 0.18473 Eigenvalues --- 0.18513 0.18513 0.24970 0.25000 0.75021 Eigenvalues --- 1.54235 1.54235 1.56381 RFO step: Lambda=-1.97402384D-03 EMin= 5.28015117D-02 Quartic linear search produced a step of 0.37029. Iteration 1 RMS(Cart)= 0.05134490 RMS(Int)= 0.00275453 Iteration 2 RMS(Cart)= 0.00314686 RMS(Int)= 0.00192201 Iteration 3 RMS(Cart)= 0.00000890 RMS(Int)= 0.00192200 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00192200 ClnCor: largest displacement from symmetrization is 5.90D-03 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.69546 0.00350 0.04259 -0.00490 0.03656 3.73202 R2 3.69546 0.00348 0.04259 -0.00500 0.03656 3.73202 R3 2.89856 0.01222 0.04190 -0.01376 0.02814 2.92670 R4 3.69546 0.00346 0.04259 -0.00508 0.03656 3.73202 R5 2.13232 -0.00307 0.00278 -0.00519 -0.00242 2.12991 R6 2.13232 -0.00309 0.00278 -0.00520 -0.00242 2.12991 R7 2.13232 -0.00311 0.00278 -0.00521 -0.00242 2.12991 A1 1.97568 -0.00064 -0.01303 -0.02228 -0.04273 1.93295 A2 1.83998 0.00318 0.01674 0.02983 0.04777 1.88775 A3 1.97568 -0.00420 -0.01303 -0.02703 -0.04273 1.93295 A4 1.83998 0.00312 0.01674 0.02977 0.04777 1.88775 A5 1.97568 -0.00397 -0.01303 -0.02630 -0.04273 1.93295 A6 1.83998 0.00424 0.01674 0.03076 0.04777 1.88775 A7 3.17827 0.00077 0.00653 0.00813 0.01790 3.19617 A8 3.17827 0.00071 0.00653 0.00725 0.01790 3.19617 A9 3.17827 0.00079 0.00653 0.00842 0.01790 3.19617 A10 3.30995 0.00182 0.02760 0.02915 0.05540 3.36535 A11 2.97323 -0.00186 -0.02760 -0.02974 -0.05540 2.91783 A12 3.30995 0.00187 0.02760 0.02992 0.05540 3.36535 D1 -2.09440 -0.00228 0.00000 -0.00304 0.00000 -2.09440 D2 2.27827 -0.00853 -0.04771 -0.08151 -0.12669 2.15157 D3 -2.00246 -0.00424 -0.02386 -0.04061 -0.06335 -2.06581 D4 2.00246 0.00429 0.02386 0.04090 0.06335 2.06581 Item Value Threshold Converged? Maximum Force 0.012223 0.000450 NO RMS Force 0.004234 0.000300 NO Maximum Displacement 0.164515 0.001800 NO RMS Displacement 0.052502 0.001200 NO Predicted change in Energy=-1.353993D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 -0.000000 -0.000000 0.315854 2 6 0 0.000000 1.876526 -0.299677 3 8 0 0.000000 2.988988 -0.480726 4 6 0 1.625120 -0.938263 -0.299677 5 8 0 -0.000000 -0.000000 1.864595 6 6 0 -1.625120 -0.938263 -0.299677 7 8 0 2.588540 -1.494494 -0.480726 8 8 0 -2.588540 -1.494494 -0.480726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.974900 0.000000 3 O 3.093314 1.127098 0.000000 4 C 1.974900 3.250239 4.254068 0.000000 5 O 1.548741 2.864511 3.799287 2.864511 0.000000 6 C 1.974900 3.250239 4.254068 3.250239 2.864511 7 O 3.093314 4.254068 5.177080 1.127098 3.799287 8 O 3.093314 4.254068 5.177080 4.254068 3.799287 6 7 8 6 C 0.000000 7 O 4.254068 0.000000 8 O 1.127098 5.177080 0.000000 Stoichiometry C3CrO4 Framework group C3V[C3(CrO),3SGV(CO)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 0.000000 0.000000 0.240642 2 6 0 0.000000 1.876526 -0.374888 3 8 0 0.000000 2.988988 -0.555938 4 6 0 1.625120 -0.938263 -0.374888 5 8 0 0.000000 0.000000 1.789384 6 6 0 -1.625120 -0.938263 -0.374888 7 8 0 2.588540 -1.494494 -0.555938 8 8 0 -2.588540 -1.494494 -0.555938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4363915 1.4363915 0.9098275 Standard basis: def2TZVPP (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A' symmetry. There are 132 symmetry adapted cartesian basis functions of A" symmetry. There are 166 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 281 basis functions, 487 primitive gaussians, 332 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 473.8822045859 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4296 LenP2D= 11491. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 281 RedAO= T EigKep= 6.40D-04 NBF= 166 115 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 166 115 Initial guess from the checkpoint file: "/var/tmp/pbs.2535609.pbs/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) Virtual (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) ExpMin= 3.41D-02 ExpMax= 2.54D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1178011547. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RM062X) = -1459.62357151 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0021 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4296 LenP2D= 11491. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 -0.000000000 -0.000000000 0.007563920 2 6 -0.000000000 -0.000494760 -0.000710539 3 8 -0.000000000 -0.001232614 -0.000429602 4 6 -0.000428475 0.000247380 -0.000710539 5 8 -0.000000000 -0.000000000 -0.004143498 6 6 0.000428475 0.000247380 -0.000710539 7 8 -0.001067475 0.000616307 -0.000429602 8 8 0.001067475 0.000616307 -0.000429602 ------------------------------------------------------------------- Cartesian Forces: Max 0.007563920 RMS 0.001845514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004143498 RMS 0.001652623 Search for a local minimum. Step number 3 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.12D-03 DEPred=-1.35D-03 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 8.4853D-01 6.8007D-01 Trust test= 1.57D+00 RLast= 2.27D-01 DXMaxT set to 6.80D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04794 0.05336 0.05337 0.05337 0.05337 Eigenvalues --- 0.05349 0.06126 0.11397 0.16232 0.18513 Eigenvalues --- 0.18513 0.19968 0.24832 0.25003 0.84192 Eigenvalues --- 1.54235 1.54235 1.56531 RFO step: Lambda=-3.53544888D-04 EMin= 4.79370859D-02 Quartic linear search produced a step of 0.22513. Iteration 1 RMS(Cart)= 0.03398371 RMS(Int)= 0.00078643 Iteration 2 RMS(Cart)= 0.00079621 RMS(Int)= 0.00063214 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00063214 ClnCor: largest displacement from symmetrization is 1.10D-02 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.73202 -0.00129 0.00823 -0.00709 -0.00062 3.73140 R2 3.73202 -0.00128 0.00823 -0.00699 -0.00062 3.73140 R3 2.92670 -0.00414 0.00634 -0.00508 0.00125 2.92795 R4 3.73202 -0.00127 0.00823 -0.00690 -0.00062 3.73140 R5 2.12991 -0.00117 -0.00054 -0.00026 -0.00084 2.12906 R6 2.12991 -0.00116 -0.00054 -0.00025 -0.00084 2.12906 R7 2.12991 -0.00115 -0.00054 -0.00024 -0.00084 2.12906 A1 1.93295 -0.00034 -0.00962 -0.00840 -0.02213 1.91081 A2 1.88775 0.00134 0.01075 0.01106 0.02270 1.91045 A3 1.93295 -0.00201 -0.00962 -0.01150 -0.02213 1.91081 A4 1.88775 0.00138 0.01075 0.01113 0.02270 1.91045 A5 1.93295 -0.00214 -0.00962 -0.01227 -0.02213 1.91081 A6 1.88775 0.00200 0.01075 0.01166 0.02270 1.91045 A7 3.19617 -0.00034 0.00403 -0.00784 0.00411 3.20028 A8 3.19617 -0.00031 0.00403 -0.00691 0.00411 3.20028 A9 3.19617 -0.00036 0.00403 -0.00818 0.00411 3.20028 A10 3.36535 -0.00077 0.01247 -0.01836 -0.00955 3.35580 A11 2.91783 0.00080 -0.01247 0.01901 0.00955 2.92738 A12 3.36535 -0.00081 0.01247 -0.01921 -0.00955 3.35580 D1 -2.09440 -0.00114 0.00000 -0.00256 0.00000 -2.09440 D2 2.15157 -0.00334 -0.02852 -0.02742 -0.05674 2.09483 D3 -2.06581 -0.00169 -0.01426 -0.01389 -0.02837 -2.09418 D4 2.06581 0.00166 0.01426 0.01353 0.02837 2.09418 Item Value Threshold Converged? Maximum Force 0.004143 0.000450 NO RMS Force 0.001653 0.000300 NO Maximum Displacement 0.080289 0.001800 NO RMS Displacement 0.034891 0.001200 NO Predicted change in Energy=-2.294904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 -0.000000 -0.000000 0.357679 2 6 0 0.000000 1.861762 -0.300179 3 8 0 0.000000 2.968871 -0.509113 4 6 0 1.612333 -0.930881 -0.300179 5 8 0 -0.000000 -0.000000 1.907082 6 6 0 -1.612333 -0.930881 -0.300179 7 8 0 2.571118 -1.484435 -0.509113 8 8 0 -2.571118 -1.484435 -0.509113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.974572 0.000000 3 O 3.092818 1.126652 0.000000 4 C 1.974572 3.224667 4.225084 0.000000 5 O 1.549404 2.887587 3.827819 2.887587 0.000000 6 C 1.974572 3.224667 4.225084 3.224667 2.887587 7 O 3.092818 4.225084 5.142235 1.126652 3.827819 8 O 3.092818 4.225084 5.142235 4.225084 3.827819 6 7 8 6 C 0.000000 7 O 4.225084 0.000000 8 O 1.126652 5.142235 0.000000 Stoichiometry C3CrO4 Framework group C3V[C3(CrO),3SGV(CO)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 0.000000 0.000000 0.273638 2 6 0 0.000000 1.861762 -0.384219 3 8 0 0.000000 2.968871 -0.593154 4 6 0 1.612333 -0.930881 -0.384219 5 8 0 0.000000 0.000000 1.823042 6 6 0 -1.612333 -0.930881 -0.384219 7 8 0 2.571118 -1.484435 -0.593154 8 8 0 -2.571118 -1.484435 -0.593154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4312564 1.4312564 0.9226815 Standard basis: def2TZVPP (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A' symmetry. There are 132 symmetry adapted cartesian basis functions of A" symmetry. There are 166 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 281 basis functions, 487 primitive gaussians, 332 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 474.0222578688 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4296 LenP2D= 11503. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 281 RedAO= T EigKep= 6.37D-04 NBF= 166 115 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 166 115 Initial guess from the checkpoint file: "/var/tmp/pbs.2535609.pbs/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) Virtual (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) ExpMin= 3.41D-02 ExpMax= 2.54D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1178011547. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RM062X) = -1459.62395700 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0021 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4296 LenP2D= 11503. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 -0.000000000 -0.000000000 0.005152207 2 6 -0.000000000 -0.001346501 0.000940480 3 8 0.000000000 -0.000002785 -0.000940296 4 6 -0.001166104 0.000673250 0.000940480 5 8 -0.000000000 -0.000000000 -0.005152760 6 6 0.001166104 0.000673250 0.000940480 7 8 -0.000002412 0.000001392 -0.000940296 8 8 0.000002412 0.000001392 -0.000940296 ------------------------------------------------------------------- Cartesian Forces: Max 0.005152760 RMS 0.001630968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005152760 RMS 0.001397903 Search for a local minimum. Step number 4 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.85D-04 DEPred=-2.29D-04 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 9.04D-02 DXNew= 1.1437D+00 2.7123D-01 Trust test= 1.68D+00 RLast= 9.04D-02 DXMaxT set to 6.80D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02552 0.05335 0.05337 0.05337 0.05337 Eigenvalues --- 0.05348 0.06696 0.11229 0.16021 0.18297 Eigenvalues --- 0.18513 0.18514 0.24655 0.25003 0.79117 Eigenvalues --- 1.54235 1.54235 1.57431 RFO step: Lambda=-2.14343794D-04 EMin= 2.55164902D-02 Quartic linear search produced a step of 0.98775. Iteration 1 RMS(Cart)= 0.05109380 RMS(Int)= 0.00152496 Iteration 2 RMS(Cart)= 0.00183881 RMS(Int)= 0.00074196 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00074195 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074195 ClnCor: largest displacement from symmetrization is 9.87D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.73140 -0.00128 -0.00061 -0.00607 -0.00830 3.72310 R2 3.73140 -0.00126 -0.00061 -0.00598 -0.00830 3.72310 R3 2.92795 -0.00515 0.00124 -0.00637 -0.00513 2.92282 R4 3.73140 -0.00125 -0.00061 -0.00590 -0.00830 3.72310 R5 2.12906 0.00014 -0.00083 0.00071 -0.00015 2.12891 R6 2.12906 0.00016 -0.00083 0.00072 -0.00015 2.12891 R7 2.12906 0.00017 -0.00083 0.00072 -0.00015 2.12891 A1 1.91081 -0.00016 -0.02186 -0.00312 -0.02808 1.88274 A2 1.91045 0.00064 0.02242 0.00409 0.02731 1.93777 A3 1.91081 -0.00102 -0.02186 -0.00439 -0.02808 1.88274 A4 1.91045 0.00069 0.02242 0.00415 0.02731 1.93777 A5 1.91081 -0.00119 -0.02186 -0.00505 -0.02808 1.88274 A6 1.91045 0.00104 0.02242 0.00433 0.02731 1.93777 A7 3.20028 -0.00058 0.00406 -0.01127 -0.00150 3.19878 A8 3.20028 -0.00053 0.00406 -0.01062 -0.00150 3.19878 A9 3.20028 -0.00060 0.00406 -0.01171 -0.00150 3.19878 A10 3.35580 -0.00115 -0.00943 -0.02669 -0.03924 3.31656 A11 2.92738 0.00119 0.00943 0.02735 0.03924 2.96662 A12 3.35580 -0.00120 -0.00943 -0.02753 -0.03924 3.31656 D1 -2.09440 -0.00062 0.00000 -0.00122 0.00000 -2.09440 D2 2.09483 -0.00154 -0.05604 -0.00961 -0.06531 2.02952 D3 -2.09418 -0.00079 -0.02802 -0.00497 -0.03266 -2.12683 D4 2.09418 0.00075 0.02802 0.00465 0.03266 2.12683 Item Value Threshold Converged? Maximum Force 0.005153 0.000450 NO RMS Force 0.001398 0.000300 NO Maximum Displacement 0.107768 0.001800 NO RMS Displacement 0.052617 0.001200 NO Predicted change in Energy=-2.358310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 -0.000000 -0.000000 0.414707 2 6 0 0.000000 1.839003 -0.292173 3 8 0 0.000000 2.934471 -0.555059 4 6 0 1.592623 -0.919501 -0.292173 5 8 0 -0.000000 -0.000000 1.961395 6 6 0 -1.592623 -0.919501 -0.292173 7 8 0 2.541326 -1.467235 -0.555059 8 8 0 -2.541326 -1.467235 -0.555059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.970181 0.000000 3 O 3.090561 1.126570 0.000000 4 C 1.970181 3.185247 4.178356 0.000000 5 O 1.546688 2.908694 3.865703 2.908694 0.000000 6 C 1.970181 3.185247 4.178356 3.185247 2.908694 7 O 3.090561 4.178356 5.082653 1.126570 3.865703 8 O 3.090561 4.178356 5.082653 4.178356 3.865703 6 7 8 6 C 0.000000 7 O 4.178356 0.000000 8 O 1.126570 5.082653 0.000000 Stoichiometry C3CrO4 Framework group C3V[C3(CrO),3SGV(CO)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 0.000000 0.000000 0.319253 2 6 0 0.000000 1.839003 -0.387627 3 8 0 0.000000 2.934471 -0.650513 4 6 0 1.592623 -0.919501 -0.387627 5 8 0 0.000000 0.000000 1.865941 6 6 0 -1.592623 -0.919501 -0.387627 7 8 0 2.541326 -1.467235 -0.650513 8 8 0 -2.541326 -1.467235 -0.650513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4269621 1.4269621 0.9447186 Standard basis: def2TZVPP (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A' symmetry. There are 132 symmetry adapted cartesian basis functions of A" symmetry. There are 166 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 281 basis functions, 487 primitive gaussians, 332 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 474.8750711052 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4302 LenP2D= 11500. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 281 RedAO= T EigKep= 6.21D-04 NBF= 166 115 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 166 115 Initial guess from the checkpoint file: "/var/tmp/pbs.2535609.pbs/chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) Virtual (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) ExpMin= 3.41D-02 ExpMax= 2.54D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1178011547. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RM062X) = -1459.62425528 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0021 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4302 LenP2D= 11500. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 -0.000000000 -0.000000000 0.000921091 2 6 -0.000000000 -0.000969133 0.001533482 3 8 0.000000000 0.000800593 -0.000955959 4 6 -0.000839294 0.000484566 0.001533482 5 8 -0.000000000 -0.000000000 -0.002653659 6 6 0.000839294 0.000484566 0.001533482 7 8 0.000693334 -0.000400296 -0.000955959 8 8 -0.000693334 -0.000400296 -0.000955959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002653659 RMS 0.000966676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002653659 RMS 0.000784182 Search for a local minimum. Step number 5 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.98D-04 DEPred=-2.36D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 1.1437D+00 3.7782D-01 Trust test= 1.26D+00 RLast= 1.26D-01 DXMaxT set to 6.80D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02010 0.05337 0.05337 0.05337 0.05337 Eigenvalues --- 0.05345 0.06806 0.11024 0.15795 0.16950 Eigenvalues --- 0.18513 0.18513 0.24566 0.25003 0.73755 Eigenvalues --- 1.54235 1.54235 1.58085 RFO step: Lambda=-7.66891920D-05 EMin= 2.00950637D-02 Quartic linear search produced a step of 0.27856. Iteration 1 RMS(Cart)= 0.01971701 RMS(Int)= 0.00042378 Iteration 2 RMS(Cart)= 0.00049672 RMS(Int)= 0.00014134 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00014134 ClnCor: largest displacement from symmetrization is 7.52D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.72310 -0.00037 -0.00231 -0.00191 -0.00553 3.71757 R2 3.72310 -0.00036 -0.00231 -0.00187 -0.00553 3.71757 R3 2.92282 -0.00265 -0.00143 -0.00294 -0.00437 2.91845 R4 3.72310 -0.00035 -0.00231 -0.00184 -0.00553 3.71757 R5 2.12891 0.00098 -0.00004 0.00067 0.00062 2.12953 R6 2.12891 0.00099 -0.00004 0.00068 0.00062 2.12953 R7 2.12891 0.00100 -0.00004 0.00068 0.00062 2.12953 A1 1.88274 0.00008 -0.00782 0.00230 -0.00633 1.87641 A2 1.93777 -0.00008 0.00761 -0.00202 0.00596 1.94373 A3 1.88274 0.00012 -0.00782 0.00220 -0.00633 1.87641 A4 1.93777 -0.00005 0.00761 -0.00200 0.00596 1.94373 A5 1.88274 0.00001 -0.00782 0.00197 -0.00633 1.87641 A6 1.93777 -0.00006 0.00761 -0.00211 0.00596 1.94373 A7 3.19878 -0.00057 -0.00042 -0.00927 -0.00604 3.19274 A8 3.19878 -0.00055 -0.00042 -0.00910 -0.00604 3.19274 A9 3.19878 -0.00059 -0.00042 -0.00951 -0.00604 3.19274 A10 3.31656 -0.00093 -0.01093 -0.01634 -0.02940 3.28716 A11 2.96662 0.00096 0.01093 0.01662 0.02940 2.99602 A12 3.31656 -0.00096 -0.01093 -0.01667 -0.02940 3.28716 D1 -2.09440 -0.00001 0.00000 -0.00023 0.00000 -2.09440 D2 2.02952 0.00016 -0.01819 0.00486 -0.01383 2.01569 D3 -2.12683 0.00007 -0.00910 0.00237 -0.00691 -2.13375 D4 2.12683 -0.00009 0.00910 -0.00249 0.00691 2.13375 Item Value Threshold Converged? Maximum Force 0.002654 0.000450 NO RMS Force 0.000784 0.000300 NO Maximum Displacement 0.037623 0.001800 NO RMS Displacement 0.020295 0.001200 NO Predicted change in Energy=-5.329897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 -0.000000 -0.000000 0.432588 2 6 0 0.000000 1.832033 -0.284173 3 8 0 0.000000 2.920763 -0.574969 4 6 0 1.586587 -0.916016 -0.284173 5 8 0 -0.000000 -0.000000 1.976964 6 6 0 -1.586587 -0.916016 -0.284173 7 8 0 2.529455 -1.460381 -0.574969 8 8 0 -2.529455 -1.460381 -0.574969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.967254 0.000000 3 O 3.089664 1.126896 0.000000 4 C 1.967254 3.173173 4.162054 0.000000 5 O 1.544377 2.910169 3.878559 2.910169 0.000000 6 C 1.967254 3.173173 4.162054 3.173173 2.910169 7 O 3.089664 4.162054 5.058909 1.126896 3.878559 8 O 3.089664 4.162054 5.058909 4.162054 3.878559 6 7 8 6 C 0.000000 7 O 4.162054 0.000000 8 O 1.126896 5.058909 0.000000 Stoichiometry C3CrO4 Framework group C3V[C3(CrO),3SGV(CO)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 0.000000 0.000000 0.334163 2 6 0 0.000000 1.832033 -0.382598 3 8 0 0.000000 2.920763 -0.673394 4 6 0 1.586587 -0.916016 -0.382598 5 8 0 0.000000 0.000000 1.878539 6 6 0 -1.586587 -0.916016 -0.382598 7 8 0 2.529455 -1.460381 -0.673394 8 8 0 -2.529455 -1.460381 -0.673394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4262079 1.4262079 0.9532229 Standard basis: def2TZVPP (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A' symmetry. There are 132 symmetry adapted cartesian basis functions of A" symmetry. There are 166 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 281 basis functions, 487 primitive gaussians, 332 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 475.3595718895 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4302 LenP2D= 11503. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 281 RedAO= T EigKep= 6.11D-04 NBF= 166 115 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 166 115 Initial guess from the checkpoint file: "/var/tmp/pbs.2535609.pbs/chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) Virtual (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) ExpMin= 3.41D-02 ExpMax= 2.54D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1178011547. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RM062X) = -1459.62431995 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0021 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4302 LenP2D= 11503. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 -0.000000000 -0.000000000 -0.000306551 2 6 -0.000000000 -0.000083253 0.000569059 3 8 0.000000000 0.000430003 -0.000385012 4 6 -0.000072099 0.000041627 0.000569059 5 8 -0.000000000 -0.000000000 -0.000245590 6 6 0.000072099 0.000041627 0.000569059 7 8 0.000372393 -0.000215001 -0.000385012 8 8 -0.000372393 -0.000215001 -0.000385012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569059 RMS 0.000299024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000514792 RMS 0.000276669 Search for a local minimum. Step number 6 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -6.47D-05 DEPred=-5.33D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.77D-02 DXNew= 1.1437D+00 1.7305D-01 Trust test= 1.21D+00 RLast= 5.77D-02 DXMaxT set to 6.80D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01928 0.05151 0.05337 0.05337 0.05337 Eigenvalues --- 0.05342 0.05445 0.10980 0.15544 0.17872 Eigenvalues --- 0.18513 0.18514 0.24522 0.25006 0.74666 Eigenvalues --- 1.54235 1.54235 1.56782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.49540934D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21691 -0.21691 Iteration 1 RMS(Cart)= 0.00329590 RMS(Int)= 0.00002387 Iteration 2 RMS(Cart)= 0.00002878 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000544 ClnCor: largest displacement from symmetrization is 3.12D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.71757 0.00025 -0.00120 0.00178 0.00003 3.71760 R2 3.71757 0.00026 -0.00120 0.00179 0.00003 3.71760 R3 2.91845 -0.00025 -0.00095 0.00015 -0.00080 2.91765 R4 3.71757 0.00026 -0.00120 0.00180 0.00003 3.71760 R5 2.12953 0.00051 0.00013 0.00023 0.00036 2.12989 R6 2.12953 0.00051 0.00013 0.00023 0.00036 2.12989 R7 2.12953 0.00051 0.00013 0.00023 0.00036 2.12989 A1 1.87641 0.00007 -0.00137 0.00277 0.00123 1.87764 A2 1.94373 -0.00012 0.00129 -0.00258 -0.00115 1.94257 A3 1.87641 0.00020 -0.00137 0.00279 0.00123 1.87764 A4 1.94373 -0.00011 0.00129 -0.00257 -0.00115 1.94257 A5 1.87641 0.00017 -0.00137 0.00272 0.00123 1.87764 A6 1.94373 -0.00017 0.00129 -0.00261 -0.00115 1.94257 A7 3.19274 -0.00022 -0.00131 -0.00291 -0.00274 3.19000 A8 3.19274 -0.00021 -0.00131 -0.00285 -0.00274 3.19000 A9 3.19274 -0.00023 -0.00131 -0.00297 -0.00274 3.19000 A10 3.28716 -0.00033 -0.00638 -0.00221 -0.00947 3.27769 A11 2.99602 0.00034 0.00638 0.00228 0.00947 3.00549 A12 3.28716 -0.00034 -0.00638 -0.00230 -0.00947 3.27769 D1 -2.09440 0.00007 0.00000 -0.00003 0.00000 -2.09440 D2 2.01569 0.00026 -0.00300 0.00597 0.00266 2.01835 D3 -2.13375 0.00013 -0.00150 0.00297 0.00133 -2.13242 D4 2.13375 -0.00013 0.00150 -0.00301 -0.00133 2.13242 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.006540 0.001800 NO RMS Displacement 0.003142 0.001200 NO Predicted change in Energy=-7.209801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 -0.000000 -0.000000 0.433292 2 6 0 0.000000 1.832871 -0.281364 3 8 0 0.000000 2.920106 -0.578429 4 6 0 1.587312 -0.916435 -0.281364 5 8 0 -0.000000 -0.000000 1.977244 6 6 0 -1.587312 -0.916435 -0.281364 7 8 0 2.528886 -1.460053 -0.578429 8 8 0 -2.528886 -1.460053 -0.578429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.967269 0.000000 3 O 3.090404 1.127089 0.000000 4 C 1.967269 3.174625 4.162554 0.000000 5 O 1.543952 2.908732 3.880526 2.908732 0.000000 6 C 1.967269 3.174625 4.162554 3.174625 2.908732 7 O 3.090404 4.162554 5.057772 1.127089 3.880526 8 O 3.090404 4.162554 5.057772 4.162554 3.880526 6 7 8 6 C 0.000000 7 O 4.162554 0.000000 8 O 1.127089 5.057772 0.000000 Stoichiometry C3CrO4 Framework group C3V[C3(CrO),3SGV(CO)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 0.000000 0.000000 0.335047 2 6 0 0.000000 1.832871 -0.379609 3 8 0 0.000000 2.920106 -0.676674 4 6 0 1.587312 -0.916435 -0.379609 5 8 0 0.000000 0.000000 1.878999 6 6 0 -1.587312 -0.916435 -0.379609 7 8 0 2.528886 -1.460053 -0.676674 8 8 0 -2.528886 -1.460053 -0.676674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4255962 1.4255962 0.9533551 Standard basis: def2TZVPP (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A' symmetry. There are 132 symmetry adapted cartesian basis functions of A" symmetry. There are 166 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 281 basis functions, 487 primitive gaussians, 332 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 475.3331649517 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4302 LenP2D= 11500. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 281 RedAO= T EigKep= 6.10D-04 NBF= 166 115 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 166 115 Initial guess from the checkpoint file: "/var/tmp/pbs.2535609.pbs/chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) Virtual (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1178011547. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RM062X) = -1459.62432807 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0021 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4302 LenP2D= 11500. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 -0.000000000 -0.000000000 -0.000135539 2 6 0.000000000 0.000214013 0.000013616 3 8 0.000000000 0.000038001 -0.000053591 4 6 0.000185341 -0.000107007 0.000013616 5 8 -0.000000000 0.000000000 0.000255466 6 6 -0.000185341 -0.000107007 0.000013616 7 8 0.000032910 -0.000019000 -0.000053591 8 8 -0.000032910 -0.000019000 -0.000053591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255466 RMS 0.000098857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255466 RMS 0.000110671 Search for a local minimum. Step number 7 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -8.11D-06 DEPred=-7.21D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 1.1437D+00 5.2968D-02 Trust test= 1.13D+00 RLast= 1.77D-02 DXMaxT set to 6.80D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01847 0.04419 0.05337 0.05337 0.05337 Eigenvalues --- 0.05338 0.05778 0.10988 0.15586 0.17836 Eigenvalues --- 0.18513 0.18515 0.24503 0.25009 0.77988 Eigenvalues --- 1.54235 1.54235 1.56695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.62283187D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28392 -0.33325 0.04933 Iteration 1 RMS(Cart)= 0.00104942 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 5.72D-04 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.71760 0.00025 0.00028 0.00123 0.00141 3.71901 R2 3.71760 0.00025 0.00028 0.00124 0.00141 3.71901 R3 2.91765 0.00026 -0.00001 0.00037 0.00036 2.91800 R4 3.71760 0.00025 0.00028 0.00124 0.00141 3.71901 R5 2.12989 0.00005 0.00007 -0.00004 0.00003 2.12992 R6 2.12989 0.00005 0.00007 -0.00004 0.00003 2.12992 R7 2.12989 0.00005 0.00007 -0.00004 0.00003 2.12992 A1 1.87764 0.00001 0.00066 -0.00012 0.00048 1.87812 A2 1.94257 -0.00002 -0.00062 0.00013 -0.00045 1.94212 A3 1.87764 0.00004 0.00066 -0.00015 0.00048 1.87812 A4 1.94257 -0.00002 -0.00062 0.00014 -0.00045 1.94212 A5 1.87764 0.00003 0.00066 -0.00018 0.00048 1.87812 A6 1.94257 -0.00003 -0.00062 0.00015 -0.00045 1.94212 A7 3.19000 -0.00004 -0.00048 -0.00031 -0.00047 3.18953 A8 3.19000 -0.00004 -0.00048 -0.00027 -0.00047 3.18953 A9 3.19000 -0.00004 -0.00048 -0.00033 -0.00047 3.18953 A10 3.27769 -0.00005 -0.00124 0.00002 -0.00142 3.27628 A11 3.00549 0.00005 0.00124 0.00001 0.00142 3.00691 A12 3.27769 -0.00005 -0.00124 -0.00002 -0.00142 3.27628 D1 -2.09440 0.00002 -0.00000 -0.00003 0.00000 -2.09440 D2 2.01835 0.00005 0.00144 -0.00031 0.00105 2.01941 D3 -2.13242 0.00003 0.00072 -0.00016 0.00053 -2.13189 D4 2.13242 -0.00003 -0.00072 0.00014 -0.00053 2.13189 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.001932 0.001800 NO RMS Displacement 0.000970 0.001200 YES Predicted change in Energy=-7.939044D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 -0.000000 -0.000000 0.433081 2 6 0 0.000000 1.833893 -0.281013 3 8 0 0.000000 2.920960 -0.578755 4 6 0 1.588198 -0.916946 -0.281013 5 8 0 -0.000000 -0.000000 1.977223 6 6 0 -1.588198 -0.916946 -0.281013 7 8 0 2.529625 -1.460480 -0.578755 8 8 0 -2.529625 -1.460480 -0.578755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.968018 0.000000 3 O 3.091248 1.127104 0.000000 4 C 1.968018 3.176396 4.164198 0.000000 5 O 1.544142 2.909088 3.881369 2.909088 0.000000 6 C 1.968018 3.176396 4.164198 3.176396 2.909088 7 O 3.091248 4.164198 5.059250 1.127104 3.881369 8 O 3.091248 4.164198 5.059250 4.164198 3.881369 6 7 8 6 C 0.000000 7 O 4.164198 0.000000 8 O 1.127104 5.059250 0.000000 Stoichiometry C3CrO4 Framework group C3V[C3(CrO),3SGV(CO)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 0.000000 0.000000 0.334927 2 6 0 -0.000000 1.833893 -0.379167 3 8 0 -0.000000 2.920960 -0.676909 4 6 0 1.588198 -0.916946 -0.379167 5 8 0 0.000000 0.000000 1.879069 6 6 0 -1.588198 -0.916946 -0.379167 7 8 0 2.529625 -1.460480 -0.676909 8 8 0 -2.529625 -1.460480 -0.676909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4248313 1.4248313 0.9526826 Standard basis: def2TZVPP (5D, 7F) There are 200 symmetry adapted cartesian basis functions of A' symmetry. There are 132 symmetry adapted cartesian basis functions of A" symmetry. There are 166 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 281 basis functions, 487 primitive gaussians, 332 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 475.2137566279 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4302 LenP2D= 11500. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 281 RedAO= T EigKep= 6.11D-04 NBF= 166 115 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 166 115 Initial guess from the checkpoint file: "/var/tmp/pbs.2535609.pbs/chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) Virtual (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1178011547. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RM062X) = -1459.62432908 A.U. after 11 cycles NFock= 11 Conv=0.10D-08 -V/T= 2.0021 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 4560 NPrTT= 16323 LenC2= 4302 LenP2D= 11500. LDataN: DoStor=T MaxTD1= 9 Len= 602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 24 -0.000000000 -0.000000000 -0.000001809 2 6 0.000000000 0.000122946 -0.000035328 3 8 -0.000000000 -0.000039282 0.000005639 4 6 0.000106475 -0.000061473 -0.000035328 5 8 -0.000000000 -0.000000000 0.000090877 6 6 -0.000106475 -0.000061473 -0.000035328 7 8 -0.000034019 0.000019641 0.000005639 8 8 0.000034019 0.000019641 0.000005639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122946 RMS 0.000050858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090877 RMS 0.000039964 Search for a local minimum. Step number 8 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -1.02D-06 DEPred=-7.94D-07 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-03 DXNew= 1.1437D+00 1.1926D-02 Trust test= 1.28D+00 RLast= 3.98D-03 DXMaxT set to 6.80D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01835 0.04466 0.05337 0.05337 0.05337 Eigenvalues --- 0.05338 0.06267 0.10992 0.12696 0.15620 Eigenvalues --- 0.18513 0.18513 0.24498 0.25008 0.74113 Eigenvalues --- 1.54235 1.54235 1.59617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-2.27676232D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66461 -0.81509 0.17875 -0.02828 Iteration 1 RMS(Cart)= 0.00039129 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 7.08D-06 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.71901 0.00009 0.00078 0.00000 0.00078 3.71979 R2 3.71901 0.00009 0.00078 0.00000 0.00078 3.71979 R3 2.91800 0.00009 0.00024 -0.00003 0.00020 2.91821 R4 3.71901 0.00009 0.00078 0.00000 0.00078 3.71979 R5 2.12992 -0.00004 -0.00002 -0.00003 -0.00004 2.12987 R6 2.12992 -0.00004 -0.00002 -0.00003 -0.00004 2.12987 R7 2.12992 -0.00004 -0.00002 -0.00003 -0.00004 2.12987 A1 1.87812 0.00000 -0.00004 -0.00000 -0.00004 1.87808 A2 1.94212 -0.00000 0.00004 0.00000 0.00004 1.94216 A3 1.87812 0.00000 -0.00004 -0.00000 -0.00004 1.87808 A4 1.94212 0.00000 0.00004 0.00000 0.00004 1.94216 A5 1.87812 -0.00000 -0.00004 0.00000 -0.00004 1.87808 A6 1.94212 0.00000 0.00004 -0.00000 0.00004 1.94216 A7 3.18953 -0.00000 -0.00007 -0.00002 -0.00009 3.18945 A8 3.18953 -0.00000 -0.00007 -0.00002 -0.00009 3.18945 A9 3.18953 -0.00000 -0.00007 -0.00002 -0.00009 3.18945 A10 3.27628 -0.00001 -0.00035 0.00000 -0.00034 3.27593 A11 3.00691 0.00001 0.00035 -0.00000 0.00034 3.00725 A12 3.27628 -0.00001 -0.00035 0.00001 -0.00034 3.27593 D1 -2.09440 -0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.01941 0.00000 -0.00009 -0.00000 -0.00009 2.01931 D3 -2.13189 0.00000 -0.00005 -0.00000 -0.00005 -2.13194 D4 2.13189 -0.00000 0.00005 0.00000 0.00005 2.13194 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000707 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-1.127213D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.968 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.968 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.5441 -DE/DX = 0.0001 ! ! R4 R(1,6) 1.968 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.1271 -DE/DX = 0.0 ! ! R6 R(4,7) 1.1271 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1271 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.6084 -DE/DX = 0.0 ! ! A2 A(2,1,5) 111.2753 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.6084 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.2753 -DE/DX = 0.0 ! ! A5 A(4,1,6) 107.6084 -DE/DX = 0.0 ! ! A6 A(5,1,6) 111.2753 -DE/DX = 0.0 ! ! A7 L(1,2,3,7,-1) 182.7469 -DE/DX = 0.0 ! ! A8 L(1,4,7,3,-1) 182.7469 -DE/DX = 0.0 ! ! A9 L(1,6,8,3,-1) 182.7469 -DE/DX = 0.0 ! ! A10 L(1,2,3,7,-2) 187.7168 -DE/DX = 0.0 ! ! A11 L(1,4,7,3,-2) 172.2832 -DE/DX = 0.0 ! ! A12 L(1,6,8,3,-2) 187.7168 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 115.7034 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -122.1483 -DE/DX = 0.0 ! ! D4 D(4,1,6,5) 122.1483 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 -0.000000 -0.000000 0.433081 2 6 0 0.000000 1.833893 -0.281013 3 8 0 0.000000 2.920960 -0.578755 4 6 0 1.588198 -0.916946 -0.281013 5 8 0 -0.000000 -0.000000 1.977223 6 6 0 -1.588198 -0.916946 -0.281013 7 8 0 2.529625 -1.460480 -0.578755 8 8 0 -2.529625 -1.460480 -0.578755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cr 0.000000 2 C 1.968018 0.000000 3 O 3.091248 1.127104 0.000000 4 C 1.968018 3.176396 4.164198 0.000000 5 O 1.544142 2.909088 3.881369 2.909088 0.000000 6 C 1.968018 3.176396 4.164198 3.176396 2.909088 7 O 3.091248 4.164198 5.059250 1.127104 3.881369 8 O 3.091248 4.164198 5.059250 4.164198 3.881369 6 7 8 6 C 0.000000 7 O 4.164198 0.000000 8 O 1.127104 5.059250 0.000000 Stoichiometry C3CrO4 Framework group C3V[C3(CrO),3SGV(CO)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 24 0 0.000000 0.000000 0.334927 2 6 0 0.000000 1.833893 -0.379167 3 8 0 0.000000 2.920960 -0.676909 4 6 0 1.588198 -0.916946 -0.379167 5 8 0 0.000000 0.000000 1.879069 6 6 0 -1.588198 -0.916946 -0.379167 7 8 0 2.529625 -1.460480 -0.676909 8 8 0 -2.529625 -1.460480 -0.676909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4248313 1.4248313 0.9526826 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) Virtual (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -217.47766 -25.30923 -21.60419 -21.58223 -21.58223 Alpha occ. eigenvalues -- -19.74690 -19.74690 -19.74690 -19.63247 -10.68434 Alpha occ. eigenvalues -- -10.68434 -10.68433 -3.12052 -2.06082 -2.00995 Alpha occ. eigenvalues -- -2.00995 -1.30649 -1.30633 -1.30633 -1.01447 Alpha occ. eigenvalues -- -0.69534 -0.68884 -0.68884 -0.57890 -0.57890 Alpha occ. eigenvalues -- -0.57528 -0.57271 -0.57271 -0.57235 -0.56188 Alpha occ. eigenvalues -- -0.52605 -0.52605 -0.43633 -0.42380 -0.42380 Alpha occ. eigenvalues -- -0.29014 -0.29014 Alpha virt. eigenvalues -- -0.09170 -0.01715 -0.01715 0.01228 0.02204 Alpha virt. eigenvalues -- 0.02432 0.02432 0.05385 0.05385 0.10051 Alpha virt. eigenvalues -- 0.10508 0.10724 0.10724 0.11338 0.11338 Alpha virt. eigenvalues -- 0.12131 0.12131 0.13985 0.23052 0.26793 Alpha virt. eigenvalues -- 0.26888 0.26888 0.31270 0.31764 0.31764 Alpha virt. eigenvalues -- 0.32653 0.35862 0.37419 0.37419 0.38611 Alpha virt. eigenvalues -- 0.38611 0.45878 0.45878 0.47803 0.48276 Alpha virt. eigenvalues -- 0.49407 0.49407 0.53724 0.53724 0.54132 Alpha virt. eigenvalues -- 0.57867 0.57867 0.58061 0.60521 0.60521 Alpha virt. eigenvalues -- 0.61588 0.65428 0.65428 0.66185 0.69172 Alpha virt. eigenvalues -- 0.69172 0.69605 0.74744 0.74744 0.76980 Alpha virt. eigenvalues -- 0.79097 0.79097 0.84430 0.84430 0.86347 Alpha virt. eigenvalues -- 0.90341 0.92377 0.92377 0.94641 1.00317 Alpha virt. eigenvalues -- 1.03220 1.03220 1.14198 1.21508 1.21508 Alpha virt. eigenvalues -- 1.31043 1.36800 1.36800 1.37629 1.43738 Alpha virt. eigenvalues -- 1.43738 1.43968 1.46162 1.46162 1.49910 Alpha virt. eigenvalues -- 1.49910 1.51306 1.53735 1.53735 1.54053 Alpha virt. eigenvalues -- 1.55576 1.55576 1.55909 1.61643 1.66594 Alpha virt. eigenvalues -- 1.66594 1.75770 1.75770 1.79669 1.81423 Alpha virt. eigenvalues -- 1.83477 1.83477 1.91279 1.93971 1.93971 Alpha virt. eigenvalues -- 1.96969 1.96969 2.01346 2.02450 2.02450 Alpha virt. eigenvalues -- 2.11508 2.14910 2.15402 2.16370 2.16370 Alpha virt. eigenvalues -- 2.21098 2.21098 2.36542 2.36653 2.36653 Alpha virt. eigenvalues -- 2.42745 2.42745 2.57634 2.61270 2.61270 Alpha virt. eigenvalues -- 2.61686 2.62002 2.62002 2.63147 2.75697 Alpha virt. eigenvalues -- 2.76193 2.76193 2.78864 2.78864 2.81365 Alpha virt. eigenvalues -- 2.86615 2.86615 2.87254 2.89409 2.89409 Alpha virt. eigenvalues -- 2.91725 2.92898 2.92898 2.95770 2.95770 Alpha virt. eigenvalues -- 2.97690 2.97690 2.98439 2.99097 3.01238 Alpha virt. eigenvalues -- 3.01238 3.02377 3.03523 3.03587 3.07038 Alpha virt. eigenvalues -- 3.07038 3.07109 3.09533 3.09533 3.16999 Alpha virt. eigenvalues -- 3.21168 3.21168 3.36048 3.38147 3.38147 Alpha virt. eigenvalues -- 3.68264 3.69118 3.69118 3.69712 3.74697 Alpha virt. eigenvalues -- 3.74697 3.92017 4.00531 4.00531 4.17447 Alpha virt. eigenvalues -- 4.47652 4.61226 4.61226 5.08044 5.08044 Alpha virt. eigenvalues -- 5.08436 5.08436 5.08454 5.08482 5.08549 Alpha virt. eigenvalues -- 5.08549 5.11661 5.11661 5.16050 5.16503 Alpha virt. eigenvalues -- 5.27371 5.47177 5.47177 5.47224 5.48113 Alpha virt. eigenvalues -- 5.48113 5.49563 5.66686 5.76979 5.76979 Alpha virt. eigenvalues -- 5.80650 5.80650 5.83841 6.14125 6.14125 Alpha virt. eigenvalues -- 6.19031 6.22369 6.23125 6.23125 6.23338 Alpha virt. eigenvalues -- 6.23461 6.23461 6.25114 6.25480 6.25480 Alpha virt. eigenvalues -- 6.32236 6.32236 6.36305 6.36305 6.36490 Alpha virt. eigenvalues -- 6.53535 6.57722 6.57722 6.62560 6.62560 Alpha virt. eigenvalues -- 6.65104 6.66937 6.66937 6.67086 6.71915 Alpha virt. eigenvalues -- 6.72156 6.72156 6.73544 6.73544 6.76685 Alpha virt. eigenvalues -- 6.87520 7.08505 7.08505 7.14028 7.14947 Alpha virt. eigenvalues -- 7.14947 7.54470 22.68080 22.80929 22.80929 Alpha virt. eigenvalues -- 43.66318 43.91233 43.91233 43.94407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cr 22.518930 0.315589 -0.025718 0.315589 0.471836 0.315589 2 C 0.315589 4.955884 0.631802 -0.015777 -0.002990 -0.015777 3 O -0.025718 0.631802 7.413575 -0.000346 -0.000749 -0.000346 4 C 0.315589 -0.015777 -0.000346 4.955884 -0.002990 -0.015777 5 O 0.471836 -0.002990 -0.000749 -0.002990 8.020074 -0.002990 6 C 0.315589 -0.015777 -0.000346 -0.015777 -0.002990 4.955884 7 O -0.025718 -0.000346 0.000026 0.631802 -0.000749 -0.000346 8 O -0.025718 -0.000346 0.000026 -0.000346 -0.000749 0.631802 7 8 1 Cr -0.025718 -0.025718 2 C -0.000346 -0.000346 3 O 0.000026 0.000026 4 C 0.631802 -0.000346 5 O -0.000749 -0.000749 6 C -0.000346 0.631802 7 O 7.413575 0.000026 8 O 0.000026 7.413575 Mulliken charges: 1 1 Cr 0.139619 2 C 0.131961 3 O -0.018270 4 C 0.131961 5 O -0.480693 6 C 0.131961 7 O -0.018270 8 O -0.018270 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cr 0.139619 2 C 0.131961 3 O -0.018270 4 C 0.131961 5 O -0.480693 6 C 0.131961 7 O -0.018270 8 O -0.018270 Electronic spatial extent (au): = 1228.7139 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -3.0673 Tot= 3.0673 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.5616 YY= -53.5616 ZZ= -57.3661 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2682 YY= 1.2682 ZZ= -2.5363 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -5.9122 ZZZ= -13.6286 XYY= 0.0000 XXY= 5.9122 XXZ= 4.8995 XZZ= 0.0000 YZZ= -0.0000 YYZ= 4.8995 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -634.9611 YYYY= -634.9611 ZZZZ= -262.0492 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 8.4739 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -211.6537 XXZZ= -141.3257 YYZZ= -141.3257 XXYZ= -8.4739 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 4.752137566279D+02 E-N=-4.404633605305D+03 KE= 1.456592288297D+03 Symmetry A' KE= 1.211086161923D+03 Symmetry A" KE= 2.455061263741D+02 ******************************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: FUZHUD Storage needed: 238169 in NPA, 316815 in NBO (********** available) GSVD: LWork= 15601 too small for GESVD, short by 109535 words or 109535 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cr 1 S Cor( 1S) 2.00000 -211.82910 2 Cr 1 S Cor( 2S) 1.99999 -29.87741 3 Cr 1 S Cor( 3S) 1.98925 -4.07776 4 Cr 1 S Val( 4S) 0.36454 0.08794 5 Cr 1 S Ryd( 6S) 0.00025 2.31341 6 Cr 1 S Ryd( 5S) 0.00018 0.35865 7 Cr 1 px Cor( 2p) 2.00000 -21.54104 8 Cr 1 px Cor( 3p) 1.99627 -2.02691 9 Cr 1 px Val( 4p) 0.36262 0.21011 10 Cr 1 px Ryd( 6p) 0.00050 1.54358 11 Cr 1 px Ryd( 5p) 0.00011 1.37835 12 Cr 1 py Cor( 2p) 2.00000 -21.54104 13 Cr 1 py Cor( 3p) 1.99627 -2.02691 14 Cr 1 py Val( 4p) 0.36262 0.21011 15 Cr 1 py Ryd( 6p) 0.00050 1.54358 16 Cr 1 py Ryd( 5p) 0.00011 1.37835 17 Cr 1 pz Cor( 2p) 2.00000 -21.56325 18 Cr 1 pz Cor( 3p) 1.97892 -2.04109 19 Cr 1 pz Val( 4p) 0.18467 0.20981 20 Cr 1 pz Ryd( 6p) 0.00062 1.57870 21 Cr 1 pz Ryd( 5p) 0.00021 1.30319 22 Cr 1 dxy Val( 3d) 1.48901 -0.22713 23 Cr 1 dxy Ryd( 5d) 0.00222 0.58688 24 Cr 1 dxy Ryd( 4d) 0.00014 0.37872 25 Cr 1 dxy Ryd( 6d) 0.00005 2.51087 26 Cr 1 dxz Val( 3d) 0.86277 -0.13976 27 Cr 1 dxz Ryd( 5d) 0.00232 0.62721 28 Cr 1 dxz Ryd( 4d) 0.00020 0.35852 29 Cr 1 dxz Ryd( 6d) 0.00021 2.51011 30 Cr 1 dyz Val( 3d) 0.86277 -0.13976 31 Cr 1 dyz Ryd( 5d) 0.00232 0.62721 32 Cr 1 dyz Ryd( 4d) 0.00020 0.35852 33 Cr 1 dyz Ryd( 6d) 0.00021 2.51011 34 Cr 1 dx2y2 Val( 3d) 1.48901 -0.22713 35 Cr 1 dx2y2 Ryd( 5d) 0.00222 0.58688 36 Cr 1 dx2y2 Ryd( 4d) 0.00014 0.37872 37 Cr 1 dx2y2 Ryd( 6d) 0.00005 2.51087 38 Cr 1 dz2 Val( 3d) 0.67605 -0.16848 39 Cr 1 dz2 Ryd( 5d) 0.00809 0.57549 40 Cr 1 dz2 Ryd( 4d) 0.00019 0.40130 41 Cr 1 dz2 Ryd( 6d) 0.00007 2.76640 42 Cr 1 f(0) Ryd( 4f) 0.00047 2.15008 43 Cr 1 f(0) Ryd( 5f) 0.00008 6.49576 44 Cr 1 f(C1) Ryd( 4f) 0.00121 2.18447 45 Cr 1 f(C1) Ryd( 5f) 0.00003 6.48761 46 Cr 1 f(S1) Ryd( 4f) 0.00121 2.18447 47 Cr 1 f(S1) Ryd( 5f) 0.00003 6.48761 48 Cr 1 f(C2) Ryd( 4f) 0.00022 2.12636 49 Cr 1 f(C2) Ryd( 5f) 0.00001 6.49586 50 Cr 1 f(S2) Ryd( 4f) 0.00022 2.12636 51 Cr 1 f(S2) Ryd( 5f) 0.00001 6.49586 52 Cr 1 f(C3) Ryd( 4f) 0.00000 2.02209 53 Cr 1 f(C3) Ryd( 5f) 0.00001 6.44607 54 Cr 1 f(S3) Ryd( 4f) 0.00003 2.20873 55 Cr 1 f(S3) Ryd( 5f) 0.00001 6.56756 56 Cr 1 g(0) Ryd( 5g) 0.00007 5.88094 57 Cr 1 g(C1) Ryd( 5g) 0.00007 5.87485 58 Cr 1 g(S1) Ryd( 5g) 0.00007 5.87485 59 Cr 1 g(C2) Ryd( 5g) 0.00001 5.68682 60 Cr 1 g(S2) Ryd( 5g) 0.00001 5.68682 61 Cr 1 g(C3) Ryd( 5g) 0.00000 5.68212 62 Cr 1 g(S3) Ryd( 5g) 0.00000 5.72655 63 Cr 1 g(C4) Ryd( 5g) 0.00000 5.74118 64 Cr 1 g(S4) Ryd( 5g) 0.00000 5.74118 65 C 2 S Cor( 1S) 1.99947 -10.53274 66 C 2 S Val( 2S) 1.23370 -0.41307 67 C 2 S Ryd( 3S) 0.02832 1.28363 68 C 2 S Ryd( 4S) 0.00002 2.61145 69 C 2 S Ryd( 5S) 0.00001 20.03876 70 C 2 px Val( 2p) 0.59493 -0.10894 71 C 2 px Ryd( 3p) 0.00096 0.96849 72 C 2 px Ryd( 4p) 0.00008 1.00565 73 C 2 py Val( 2p) 0.82054 0.00830 74 C 2 py Ryd( 4p) 0.01284 1.31899 75 C 2 py Ryd( 3p) 0.00020 1.18163 76 C 2 pz Val( 2p) 0.55842 -0.09658 77 C 2 pz Ryd( 4p) 0.00216 1.00581 78 C 2 pz Ryd( 3p) 0.00013 0.96162 79 C 2 dxy Ryd( 4d) 0.00152 3.24821 80 C 2 dxy Ryd( 3d) 0.00011 2.37997 81 C 2 dxz Ryd( 4d) 0.00012 2.40871 82 C 2 dxz Ryd( 3d) 0.00001 1.66347 83 C 2 dyz Ryd( 4d) 0.00102 3.24049 84 C 2 dyz Ryd( 3d) 0.00011 2.31810 85 C 2 dx2y2 Ryd( 4d) 0.00036 3.02542 86 C 2 dx2y2 Ryd( 3d) 0.00036 2.34690 87 C 2 dz2 Ryd( 4d) 0.00035 2.66986 88 C 2 dz2 Ryd( 3d) 0.00008 2.06052 89 C 2 f(0) Ryd( 4f) 0.00006 3.00880 90 C 2 f(C1) Ryd( 4f) 0.00001 2.72498 91 C 2 f(S1) Ryd( 4f) 0.00006 3.30164 92 C 2 f(C2) Ryd( 4f) 0.00011 3.25291 93 C 2 f(S2) Ryd( 4f) 0.00004 3.05477 94 C 2 f(C3) Ryd( 4f) 0.00020 3.32679 95 C 2 f(S3) Ryd( 4f) 0.00022 3.41203 96 O 3 S Cor( 1S) 1.99975 -19.43748 97 O 3 S Val( 2S) 1.69560 -1.13472 98 O 3 S Ryd( 3S) 0.00093 0.96794 99 O 3 S Ryd( 4S) 0.00002 7.50647 100 O 3 S Ryd( 5S) 0.00000 39.36071 101 O 3 px Val( 2p) 1.55619 -0.41156 102 O 3 px Ryd( 3p) 0.00085 0.68156 103 O 3 px Ryd( 4p) 0.00002 2.78567 104 O 3 py Val( 2p) 1.65347 -0.49927 105 O 3 py Ryd( 3p) 0.00043 0.59799 106 O 3 py Ryd( 4p) 0.00019 3.98545 107 O 3 pz Val( 2p) 1.47713 -0.40600 108 O 3 pz Ryd( 3p) 0.00014 0.67447 109 O 3 pz Ryd( 4p) 0.00002 2.86918 110 O 3 dxy Ryd( 3d) 0.00756 1.64292 111 O 3 dxy Ryd( 4d) 0.00003 6.30092 112 O 3 dxz Ryd( 3d) 0.00054 1.49016 113 O 3 dxz Ryd( 4d) 0.00000 6.11376 114 O 3 dyz Ryd( 3d) 0.00864 1.73969 115 O 3 dyz Ryd( 4d) 0.00001 6.35517 116 O 3 dx2y2 Ryd( 3d) 0.00952 1.94313 117 O 3 dx2y2 Ryd( 4d) 0.00001 6.42611 118 O 3 dz2 Ryd( 3d) 0.00363 1.61788 119 O 3 dz2 Ryd( 4d) 0.00000 6.21541 120 O 3 f(0) Ryd( 4f) 0.00010 5.35462 121 O 3 f(C1) Ryd( 4f) 0.00001 5.12347 122 O 3 f(S1) Ryd( 4f) 0.00021 5.60411 123 O 3 f(C2) Ryd( 4f) 0.00023 5.55580 124 O 3 f(S2) Ryd( 4f) 0.00006 5.35639 125 O 3 f(C3) Ryd( 4f) 0.00035 5.61581 126 O 3 f(S3) Ryd( 4f) 0.00023 5.78093 127 C 4 S Cor( 1S) 1.99947 -10.53274 128 C 4 S Val( 2S) 1.23370 -0.41307 129 C 4 S Ryd( 3S) 0.02832 1.28363 130 C 4 S Ryd( 4S) 0.00002 2.61145 131 C 4 S Ryd( 5S) 0.00001 20.03876 132 C 4 px Val( 2p) 0.76414 -0.02101 133 C 4 px Ryd( 4p) 0.00987 1.23136 134 C 4 px Ryd( 3p) 0.00017 1.13763 135 C 4 py Val( 2p) 0.65133 -0.07963 136 C 4 py Ryd( 4p) 0.00393 1.05611 137 C 4 py Ryd( 3p) 0.00011 1.04965 138 C 4 pz Val( 2p) 0.55842 -0.09658 139 C 4 pz Ryd( 4p) 0.00216 1.00581 140 C 4 pz Ryd( 3p) 0.00013 0.96162 141 C 4 dxy Ryd( 4d) 0.00065 3.08111 142 C 4 dxy Ryd( 3d) 0.00030 2.35517 143 C 4 dxz Ryd( 4d) 0.00080 3.03255 144 C 4 dxz Ryd( 3d) 0.00008 2.15444 145 C 4 dyz Ryd( 4d) 0.00035 2.61665 146 C 4 dyz Ryd( 3d) 0.00003 1.82713 147 C 4 dx2y2 Ryd( 4d) 0.00123 3.19251 148 C 4 dx2y2 Ryd( 3d) 0.00017 2.37170 149 C 4 dz2 Ryd( 4d) 0.00035 2.66986 150 C 4 dz2 Ryd( 3d) 0.00008 2.06052 151 C 4 f(0) Ryd( 4f) 0.00006 3.00880 152 C 4 f(C1) Ryd( 4f) 0.00004 3.15748 153 C 4 f(S1) Ryd( 4f) 0.00002 2.86914 154 C 4 f(C2) Ryd( 4f) 0.00005 3.10430 155 C 4 f(S2) Ryd( 4f) 0.00009 3.20338 156 C 4 f(C3) Ryd( 4f) 0.00020 3.32679 157 C 4 f(S3) Ryd( 4f) 0.00022 3.41203 158 O 5 S Cor( 1S) 1.99988 -19.28242 159 O 5 S Val( 2S) 1.74523 -1.13717 160 O 5 S Ryd( 3S) 0.00022 1.50545 161 O 5 S Ryd( 4S) 0.00002 4.03910 162 O 5 S Ryd( 5S) 0.00000 42.70363 163 O 5 px Val( 2p) 1.54526 -0.30306 164 O 5 px Ryd( 3p) 0.00318 0.77609 165 O 5 px Ryd( 4p) 0.00001 2.72450 166 O 5 py Val( 2p) 1.54526 -0.30306 167 O 5 py Ryd( 3p) 0.00318 0.77609 168 O 5 py Ryd( 4p) 0.00001 2.72450 169 O 5 pz Val( 2p) 1.49442 -0.38197 170 O 5 pz Ryd( 3p) 0.00029 0.88228 171 O 5 pz Ryd( 4p) 0.00007 3.18541 172 O 5 dxy Ryd( 3d) 0.00004 1.81968 173 O 5 dxy Ryd( 4d) 0.00000 6.22797 174 O 5 dxz Ryd( 3d) 0.00200 2.17055 175 O 5 dxz Ryd( 4d) 0.00003 6.51306 176 O 5 dyz Ryd( 3d) 0.00200 2.17055 177 O 5 dyz Ryd( 4d) 0.00003 6.51306 178 O 5 dx2y2 Ryd( 3d) 0.00004 1.81968 179 O 5 dx2y2 Ryd( 4d) 0.00000 6.22797 180 O 5 dz2 Ryd( 3d) 0.00175 2.53115 181 O 5 dz2 Ryd( 4d) 0.00002 6.57836 182 O 5 f(0) Ryd( 4f) 0.00009 5.65339 183 O 5 f(C1) Ryd( 4f) 0.00011 5.51254 184 O 5 f(S1) Ryd( 4f) 0.00011 5.51254 185 O 5 f(C2) Ryd( 4f) 0.00000 5.22116 186 O 5 f(S2) Ryd( 4f) 0.00000 5.22116 187 O 5 f(C3) Ryd( 4f) 0.00000 5.16531 188 O 5 f(S3) Ryd( 4f) 0.00000 5.16594 189 C 6 S Cor( 1S) 1.99947 -10.53274 190 C 6 S Val( 2S) 1.23370 -0.41307 191 C 6 S Ryd( 3S) 0.02832 1.28363 192 C 6 S Ryd( 4S) 0.00002 2.61145 193 C 6 S Ryd( 5S) 0.00001 20.03876 194 C 6 px Val( 2p) 0.76414 -0.02101 195 C 6 px Ryd( 4p) 0.00987 1.23136 196 C 6 px Ryd( 3p) 0.00017 1.13763 197 C 6 py Val( 2p) 0.65133 -0.07963 198 C 6 py Ryd( 4p) 0.00393 1.05611 199 C 6 py Ryd( 3p) 0.00011 1.04965 200 C 6 pz Val( 2p) 0.55842 -0.09658 201 C 6 pz Ryd( 4p) 0.00216 1.00581 202 C 6 pz Ryd( 3p) 0.00013 0.96162 203 C 6 dxy Ryd( 4d) 0.00065 3.08111 204 C 6 dxy Ryd( 3d) 0.00030 2.35517 205 C 6 dxz Ryd( 4d) 0.00080 3.03255 206 C 6 dxz Ryd( 3d) 0.00008 2.15444 207 C 6 dyz Ryd( 4d) 0.00035 2.61665 208 C 6 dyz Ryd( 3d) 0.00003 1.82713 209 C 6 dx2y2 Ryd( 4d) 0.00123 3.19251 210 C 6 dx2y2 Ryd( 3d) 0.00017 2.37170 211 C 6 dz2 Ryd( 4d) 0.00035 2.66986 212 C 6 dz2 Ryd( 3d) 0.00008 2.06052 213 C 6 f(0) Ryd( 4f) 0.00006 3.00880 214 C 6 f(C1) Ryd( 4f) 0.00004 3.15748 215 C 6 f(S1) Ryd( 4f) 0.00002 2.86914 216 C 6 f(C2) Ryd( 4f) 0.00005 3.10430 217 C 6 f(S2) Ryd( 4f) 0.00009 3.20338 218 C 6 f(C3) Ryd( 4f) 0.00020 3.32679 219 C 6 f(S3) Ryd( 4f) 0.00022 3.41203 220 O 7 S Cor( 1S) 1.99975 -19.43748 221 O 7 S Val( 2S) 1.69560 -1.13472 222 O 7 S Ryd( 3S) 0.00093 0.96794 223 O 7 S Ryd( 4S) 0.00002 7.50647 224 O 7 S Ryd( 5S) 0.00000 39.36071 225 O 7 px Val( 2p) 1.62915 -0.47734 226 O 7 px Ryd( 3p) 0.00054 0.61888 227 O 7 px Ryd( 4p) 0.00015 3.68550 228 O 7 py Val( 2p) 1.58051 -0.43348 229 O 7 py Ryd( 3p) 0.00074 0.66066 230 O 7 py Ryd( 4p) 0.00006 3.08561 231 O 7 pz Val( 2p) 1.47713 -0.40600 232 O 7 pz Ryd( 3p) 0.00014 0.67447 233 O 7 pz Ryd( 4p) 0.00002 2.86918 234 O 7 dxy Ryd( 3d) 0.00903 1.86807 235 O 7 dxy Ryd( 4d) 0.00001 6.39481 236 O 7 dxz Ryd( 3d) 0.00662 1.67731 237 O 7 dxz Ryd( 4d) 0.00001 6.29482 238 O 7 dyz Ryd( 3d) 0.00256 1.55254 239 O 7 dyz Ryd( 4d) 0.00000 6.17411 240 O 7 dx2y2 Ryd( 3d) 0.00805 1.71797 241 O 7 dx2y2 Ryd( 4d) 0.00002 6.33222 242 O 7 dz2 Ryd( 3d) 0.00363 1.61788 243 O 7 dz2 Ryd( 4d) 0.00000 6.21541 244 O 7 f(0) Ryd( 4f) 0.00010 5.35462 245 O 7 f(C1) Ryd( 4f) 0.00016 5.48395 246 O 7 f(S1) Ryd( 4f) 0.00006 5.24363 247 O 7 f(C2) Ryd( 4f) 0.00011 5.40624 248 O 7 f(S2) Ryd( 4f) 0.00019 5.50595 249 O 7 f(C3) Ryd( 4f) 0.00035 5.61581 250 O 7 f(S3) Ryd( 4f) 0.00023 5.78093 251 O 8 S Cor( 1S) 1.99975 -19.43748 252 O 8 S Val( 2S) 1.69560 -1.13472 253 O 8 S Ryd( 3S) 0.00093 0.96794 254 O 8 S Ryd( 4S) 0.00002 7.50647 255 O 8 S Ryd( 5S) 0.00000 39.36071 256 O 8 px Val( 2p) 1.62915 -0.47734 257 O 8 px Ryd( 3p) 0.00054 0.61888 258 O 8 px Ryd( 4p) 0.00015 3.68550 259 O 8 py Val( 2p) 1.58051 -0.43348 260 O 8 py Ryd( 3p) 0.00074 0.66066 261 O 8 py Ryd( 4p) 0.00006 3.08561 262 O 8 pz Val( 2p) 1.47713 -0.40600 263 O 8 pz Ryd( 3p) 0.00014 0.67447 264 O 8 pz Ryd( 4p) 0.00002 2.86918 265 O 8 dxy Ryd( 3d) 0.00903 1.86807 266 O 8 dxy Ryd( 4d) 0.00001 6.39481 267 O 8 dxz Ryd( 3d) 0.00662 1.67731 268 O 8 dxz Ryd( 4d) 0.00001 6.29482 269 O 8 dyz Ryd( 3d) 0.00256 1.55254 270 O 8 dyz Ryd( 4d) 0.00000 6.17411 271 O 8 dx2y2 Ryd( 3d) 0.00805 1.71797 272 O 8 dx2y2 Ryd( 4d) 0.00002 6.33222 273 O 8 dz2 Ryd( 3d) 0.00363 1.61788 274 O 8 dz2 Ryd( 4d) 0.00000 6.21541 275 O 8 f(0) Ryd( 4f) 0.00010 5.35462 276 O 8 f(C1) Ryd( 4f) 0.00016 5.48395 277 O 8 f(S1) Ryd( 4f) 0.00006 5.24363 278 O 8 f(C2) Ryd( 4f) 0.00011 5.40624 279 O 8 f(S2) Ryd( 4f) 0.00019 5.50595 280 O 8 f(C3) Ryd( 4f) 0.00035 5.61581 281 O 8 f(S3) Ryd( 4f) 0.00023 5.78093 WARNING: 4 low occupancy (<1.9990e) core orbitals found on Cr 1 WARNING: Population inversion found on atom Cr 1 Population inversion found on atom C 2 Population inversion found on atom C 4 Population inversion found on atom C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cr 1 -0.63965 17.96071 6.65405 0.02489 24.63965 C 2 0.74351 1.99947 3.20760 0.04943 5.25649 O 3 -0.41586 1.99975 6.38239 0.03372 8.41586 C 4 0.74351 1.99947 3.20760 0.04943 5.25649 O 5 -0.34328 1.99988 6.33018 0.01322 8.34328 C 6 0.74351 1.99947 3.20760 0.04943 5.25649 O 7 -0.41586 1.99975 6.38239 0.03372 8.41586 O 8 -0.41586 1.99975 6.38239 0.03372 8.41586 ======================================================================= * Total * 0.00000 31.95824 41.75419 0.28756 74.00000 Natural Population -------------------------------------------------------- Core 31.95824 ( 99.8695% of 32) Valence 41.75419 ( 99.4147% of 42) Natural Minimal Basis 73.71244 ( 99.6114% of 74) Natural Rydberg Basis 0.28756 ( 0.3886% of 74) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cr 1 [core]4S( 0.36)3d( 5.38)4p( 0.91)5d( 0.02) C 2 [core]2S( 1.23)2p( 1.97)3S( 0.03)4p( 0.02) O 3 [core]2S( 1.70)2p( 4.69)3d( 0.03) C 4 [core]2S( 1.23)2p( 1.97)3S( 0.03)4p( 0.02) O 5 [core]2S( 1.75)2p( 4.58)3p( 0.01)3d( 0.01) C 6 [core]2S( 1.23)2p( 1.97)3S( 0.03)4p( 0.02) O 7 [core]2S( 1.70)2p( 4.69)3d( 0.03) O 8 [core]2S( 1.70)2p( 4.69)3d( 0.03) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. Cr 0.0000 0.9584 0.0777 0.9584 2.3601 0.9584 0.0777 0.0777 2. C 0.9584 0.0000 2.2378 0.0149 0.0447 0.0149 0.0047 0.0047 3. O 0.0777 2.2378 0.0000 0.0047 0.0117 0.0047 0.0025 0.0025 4. C 0.9584 0.0149 0.0047 0.0000 0.0447 0.0149 2.2378 0.0047 5. O 2.3601 0.0447 0.0117 0.0447 0.0000 0.0447 0.0117 0.0117 6. C 0.9584 0.0149 0.0047 0.0149 0.0447 0.0000 0.0047 2.2378 7. O 0.0777 0.0047 0.0025 2.2378 0.0117 0.0047 0.0000 0.0025 8. O 0.0777 0.0047 0.0025 0.0047 0.0117 2.2378 0.0025 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. Cr 5.4682 2. C 3.2799 3. O 2.3415 4. C 3.2799 5. O 2.5293 6. C 3.2799 7. O 2.3415 8. O 2.3415 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. Cr 0.0000 0.9322 -0.0180 0.9322 1.3239 0.9322 -0.0180 -0.0180 2. C 0.9322 0.0000 1.4616 0.0013 0.0216 0.0013 -0.0008 -0.0008 3. O -0.0180 1.4616 0.0000 -0.0008 -0.0001 -0.0008 0.0000 0.0000 4. C 0.9322 0.0013 -0.0008 0.0000 0.0216 0.0013 1.4616 -0.0008 5. O 1.3239 0.0216 -0.0001 0.0216 0.0000 0.0216 -0.0001 -0.0001 6. C 0.9322 0.0013 -0.0008 0.0013 0.0216 0.0000 -0.0008 1.4616 7. O -0.0180 -0.0008 0.0000 1.4616 -0.0001 -0.0008 0.0000 0.0000 8. O -0.0180 -0.0008 0.0000 -0.0008 -0.0001 1.4616 0.0000 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. Cr 4.0666 2. C 2.4165 3. O 1.4419 4. C 2.4165 5. O 1.3883 6. C 2.4165 7. O 1.4419 8. O 1.4419 MO bond order: Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. Cr 0.0000 0.1890 -0.1286 0.5453 2.9979 0.7040 -0.3170 -0.1269 2. C 0.1890 0.0000 2.1798 0.0452 0.2206 -0.0511 -0.0311 0.0280 3. O -0.1286 2.1798 0.0000 -0.0153 -0.1932 0.1108 -0.0390 -0.0366 4. C 0.5453 0.0452 -0.0153 0.0000 0.2152 -0.0368 2.7654 -0.0052 5. O 2.9979 0.2206 -0.1932 0.2152 0.0000 -0.4024 -0.2688 0.0369 6. C 0.7040 -0.0511 0.1108 -0.0368 -0.4024 0.0000 0.0662 -1.3653 7. O -0.3170 -0.0311 -0.0390 2.7654 -0.2688 0.0662 0.0000 0.0121 8. O -0.1269 0.0280 -0.0366 -0.0052 0.0369 -1.3653 0.0121 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. Cr 3.8638 2. C 2.5803 3. O 1.8780 4. C 3.5138 5. O 2.6063 6. C -0.9746 7. O 2.1880 8. O -1.4570 NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 71.86474 2.13526 16 16 0 5 2 8 0.08 2(2) 1.90 71.86474 2.13526 16 16 0 5 2 8 0.08 3(1) 1.80 72.15821 1.84179 16 15 0 6 4 6 0.24 4(2) 1.80 72.15821 1.84179 16 15 0 6 4 6 0.24 5(1) 1.70 73.04694 0.95306 16 15 0 6 0 4 0.08 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 4 low occupancy (<1.9990e) core orbitals found on Cr 1 -------------------------------------------------------- Core 31.95833 ( 99.870% of 32) Valence Lewis 41.08861 ( 97.830% of 42) ================== ============================ Total Lewis 73.04694 ( 98.712% of 74) ----------------------------------------------------- Valence non-Lewis 0.86692 ( 1.172% of 74) Rydberg non-Lewis 0.08615 ( 0.116% of 74) ================== ============================ Total non-Lewis 0.95306 ( 1.288% of 74) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96854) BD ( 1)Cr 1 - C 2 ( 24.86%) 0.4986*Cr 1 s( 26.37%)p 1.89( 49.76%)d 0.90( 23.85%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 -0.0000 -0.0009 0.5135 0.0022 0.0019 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0001 0.6675 -0.0034 0.0002 0.0000 0.0006 -0.2281 0.0024 -0.0085 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.3469 -0.0391 0.0014 -0.0034 -0.3129 -0.0354 0.0010 -0.0026 -0.1318 -0.0105 0.0003 -0.0015 0.0065 0.0023 -0.0000 0.0000 0.0080 -0.0019 0.0059 0.0018 -0.0000 -0.0000 0.0000 -0.0000 -0.0033 -0.0025 0.0002 -0.0000 0.0016 -0.0002 0.0000 0.0000 0.0003 0.0010 0.0000 ( 75.14%) 0.8669* C 2 s( 66.47%)p 0.50( 33.50%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0001 0.8137 0.0510 0.0000 -0.0004 0.0000 0.0000 0.0000 -0.5564 0.0270 0.0084 0.1567 -0.0035 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0019 -0.0060 0.0019 -0.0108 0.0026 -0.0033 -0.0044 0.0000 0.0029 -0.0064 0.0000 0.0000 0.0092 2. (1.96854) BD ( 1)Cr 1 - C 4 ( 24.86%) 0.4986*Cr 1 s( 26.37%)p 1.89( 49.76%)d 0.90( 23.85%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 -0.0000 -0.0009 0.5135 0.0022 0.0019 0.0000 -0.0001 0.5781 -0.0029 0.0002 -0.0000 0.0000 -0.3337 0.0017 -0.0001 0.0000 0.0006 -0.2281 0.0024 -0.0085 -0.2710 -0.0307 0.0009 -0.0022 -0.3004 -0.0339 0.0013 -0.0030 0.1734 0.0195 -0.0007 0.0017 0.1564 0.0177 -0.0005 0.0013 -0.1318 -0.0105 0.0003 -0.0015 0.0065 0.0023 0.0069 -0.0016 -0.0040 0.0009 -0.0030 -0.0009 0.0051 0.0016 0.0000 0.0000 -0.0033 -0.0025 0.0002 0.0014 -0.0008 0.0001 -0.0002 0.0000 0.0003 -0.0005 -0.0009 ( 75.14%) 0.8669* C 4 s( 66.47%)p 0.50( 33.50%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0001 0.8137 0.0510 0.0000 -0.0004 -0.4819 0.0234 0.0073 0.2782 -0.0135 -0.0042 0.1567 -0.0035 -0.0053 0.0016 -0.0093 0.0017 -0.0052 -0.0010 0.0030 -0.0009 0.0054 0.0026 -0.0033 -0.0044 0.0025 -0.0015 0.0032 -0.0055 -0.0000 0.0092 3. (1.98277) BD ( 1)Cr 1 - O 5 ( 30.93%) 0.5562*Cr 1 s( 8.03%)p 0.10( 0.84%)d11.33( 91.03%) f 0.01( 0.08%)g 0.00( 0.01%) -0.0000 0.0000 0.0001 -0.2832 -0.0072 0.0092 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0003 -0.0914 -0.0080 -0.0018 -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 -0.9519 0.0631 -0.0124 0.0073 -0.0267 -0.0103 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0005 0.0003 -0.0106 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 ( 69.07%) 0.8311* O 5 s( 23.98%)p 3.16( 75.89%)d 0.00( 0.12%) f 0.00( 0.00%) -0.0000 -0.4897 -0.0071 0.0017 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8711 0.0082 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0344 -0.0025 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 4. (1.95629) BD ( 2)Cr 1 - O 5 ( 21.19%) 0.4603*Cr 1 s( 0.00%)p 1.00( 29.86%)d 2.34( 69.81%) f 0.01( 0.31%)g 0.00( 0.01%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0006 0.5463 0.0120 0.0078 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 0.7798 0.0162 -0.0090 -0.0198 0.2969 0.0304 0.0088 -0.0053 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0557 -0.0041 -0.0047 0.0023 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0117 0.0015 -0.0000 -0.0000 0.0000 0.0004 -0.0000 ( 78.81%) 0.8878* O 5 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0056 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0359 0.0016 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0003 0.0000 0.0000 0.0000 5. (1.95629) BD ( 3)Cr 1 - O 5 ( 21.19%) 0.4603*Cr 1 s( 0.00%)p 1.00( 29.86%)d 2.34( 69.81%) f 0.01( 0.31%)g 0.00( 0.01%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0006 0.5463 0.0120 0.0078 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.2969 0.0304 0.0088 -0.0053 0.7798 0.0162 -0.0090 -0.0198 -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 0.0557 -0.0041 0.0000 -0.0000 0.0000 0.0000 -0.0047 0.0023 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0117 0.0000 -0.0000 0.0015 0.0000 -0.0000 0.0000 -0.0004 ( 78.81%) 0.8878* O 5 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0056 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0019 0.0000 -0.0359 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.0000 0.0000 -0.0003 0.0000 0.0000 6. (1.96854) BD ( 1)Cr 1 - C 6 ( 24.86%) 0.4986*Cr 1 s( 26.37%)p 1.89( 49.76%)d 0.90( 23.85%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 -0.0000 -0.0009 0.5135 0.0022 0.0019 -0.0000 0.0001 -0.5781 0.0029 -0.0002 -0.0000 0.0000 -0.3337 0.0017 -0.0001 0.0000 0.0006 -0.2281 0.0024 -0.0085 0.2710 0.0307 -0.0009 0.0022 0.3004 0.0339 -0.0013 0.0030 0.1734 0.0195 -0.0007 0.0017 0.1564 0.0177 -0.0005 0.0013 -0.1318 -0.0105 0.0003 -0.0015 0.0065 0.0023 -0.0069 0.0016 -0.0040 0.0009 -0.0030 -0.0009 -0.0051 -0.0016 0.0000 -0.0000 -0.0033 -0.0025 0.0002 -0.0014 -0.0008 0.0001 0.0002 -0.0000 0.0003 -0.0005 0.0009 ( 75.14%) 0.8669* C 6 s( 66.47%)p 0.50( 33.50%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0001 0.8137 0.0510 0.0000 -0.0004 0.4819 -0.0234 -0.0073 0.2782 -0.0135 -0.0042 0.1567 -0.0035 -0.0053 -0.0016 0.0093 -0.0017 0.0052 -0.0010 0.0030 -0.0009 0.0054 0.0026 -0.0033 -0.0044 -0.0025 -0.0015 0.0032 0.0055 0.0000 0.0092 7. (1.99922) BD ( 1) C 2 - O 3 ( 30.37%) 0.5511* C 2 s( 35.97%)p 1.78( 63.91%)d 0.00( 0.10%) f 0.00( 0.02%) -0.0001 0.5748 -0.1711 0.0004 0.0014 0.0000 0.0000 0.0000 0.7599 0.0640 -0.0038 -0.2390 -0.0190 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0122 0.0081 -0.0199 0.0149 -0.0089 0.0072 0.0051 0.0000 -0.0054 0.0072 0.0000 0.0000 -0.0109 ( 69.63%) 0.8345* O 3 s( 48.36%)p 1.05( 50.89%)d 0.02( 0.73%) f 0.00( 0.02%) 0.0000 0.6954 -0.0049 0.0020 0.0002 0.0000 0.0000 0.0000 -0.6956 0.0126 0.0049 0.1574 -0.0033 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0356 -0.0009 -0.0699 -0.0016 -0.0343 -0.0008 -0.0051 0.0000 0.0061 -0.0070 0.0000 0.0000 0.0112 8. (1.99891) BD ( 2) C 2 - O 3 ( 23.62%) 0.4860* C 2 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0029 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0485 0.0021 -0.0137 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.0000 0.0000 0.0028 0.0061 0.0000 ( 76.38%) 0.8739* O 3 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.52%) f 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9973 -0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0698 0.0011 0.0185 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 0.0000 0.0000 -0.0063 -0.0146 0.0000 9. (1.99330) BD ( 3) C 2 - O 3 ( 26.46%) 0.5144* C 2 s( 0.02%)p99.99( 99.76%)d11.25( 0.22%) f 0.19( 0.00%) -0.0000 0.0139 -0.0003 -0.0010 0.0001 0.0000 0.0000 0.0000 0.2895 0.0044 0.0016 0.9558 -0.0079 0.0082 0.0000 0.0000 0.0000 0.0000 0.0394 0.0025 -0.0120 0.0008 -0.0216 -0.0019 0.0036 0.0000 0.0035 0.0032 0.0000 0.0000 0.0012 ( 73.54%) 0.8576* O 3 s( 0.05%)p99.99( 99.38%)d10.72( 0.54%) f 0.50( 0.03%) 0.0000 0.0225 -0.0010 -0.0002 0.0001 0.0000 0.0000 0.0000 0.2415 0.0003 -0.0001 0.9672 -0.0013 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0650 0.0007 0.0168 -0.0004 0.0307 -0.0002 -0.0059 0.0000 -0.0101 -0.0101 0.0000 0.0000 -0.0036 10. (1.99922) BD ( 1) C 4 - O 7 ( 30.37%) 0.5511* C 4 s( 35.97%)p 1.78( 63.91%)d 0.00( 0.10%) f 0.00( 0.02%) -0.0001 0.5748 -0.1711 0.0004 0.0014 0.6581 0.0554 -0.0033 -0.3800 -0.0320 0.0019 -0.2390 -0.0190 0.0013 -0.0172 0.0129 -0.0106 0.0070 0.0061 -0.0040 0.0100 -0.0075 -0.0089 0.0072 0.0051 -0.0047 0.0027 -0.0036 0.0062 -0.0000 -0.0109 ( 69.63%) 0.8345* O 7 s( 48.36%)p 1.05( 50.89%)d 0.02( 0.73%) f 0.00( 0.02%) 0.0000 0.6954 -0.0049 0.0020 0.0002 -0.6024 0.0109 0.0043 0.3478 -0.0063 -0.0025 0.1574 -0.0033 -0.0014 -0.0605 -0.0014 -0.0308 -0.0008 0.0178 0.0005 0.0349 0.0008 -0.0343 -0.0008 -0.0051 0.0053 -0.0031 0.0035 -0.0061 0.0000 0.0112 11. (1.99891) BD ( 2) C 4 - O 7 ( 23.62%) 0.4860* C 4 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) f 0.00( 0.00%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.4993 0.0014 0.0035 0.8649 0.0025 0.0060 -0.0000 0.0000 -0.0000 0.0243 0.0010 -0.0069 -0.0008 -0.0119 -0.0014 0.0420 0.0018 0.0000 -0.0000 -0.0000 0.0011 0.0019 0.0024 0.0014 -0.0061 0.0000 ( 76.38%) 0.8739* O 7 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.52%) f 0.00( 0.03%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.4986 -0.0000 -0.0003 0.8637 -0.0000 -0.0005 -0.0000 0.0000 0.0000 -0.0349 0.0005 0.0093 -0.0001 0.0160 -0.0002 -0.0604 0.0009 0.0000 0.0000 0.0000 -0.0011 -0.0019 -0.0054 -0.0031 0.0146 -0.0000 12. (1.99330) BD ( 3) C 4 - O 7 ( 26.46%) 0.5144* C 4 s( 0.02%)p99.99( 99.76%)d11.25( 0.22%) f 0.19( 0.00%) -0.0000 0.0139 -0.0003 -0.0010 0.0001 0.2507 0.0038 0.0014 -0.1448 -0.0022 -0.0008 0.9558 -0.0079 0.0082 -0.0104 0.0007 0.0341 0.0021 -0.0197 -0.0012 0.0060 -0.0004 -0.0216 -0.0019 0.0036 0.0030 -0.0017 -0.0016 0.0028 -0.0000 0.0012 ( 73.54%) 0.8576* O 7 s( 0.05%)p99.99( 99.38%)d10.72( 0.54%) f 0.50( 0.03%) 0.0000 0.0225 -0.0010 -0.0002 0.0001 0.2092 0.0003 -0.0001 -0.1208 -0.0001 0.0000 0.9672 -0.0013 -0.0010 0.0145 -0.0004 -0.0563 0.0006 0.0325 -0.0003 -0.0084 0.0002 0.0307 -0.0002 -0.0059 -0.0088 0.0051 0.0050 -0.0087 0.0000 -0.0036 13. (1.99922) BD ( 1) C 6 - O 8 ( 30.37%) 0.5511* C 6 s( 35.97%)p 1.78( 63.91%)d 0.00( 0.10%) f 0.00( 0.02%) -0.0001 0.5748 -0.1711 0.0004 0.0014 -0.6581 -0.0554 0.0033 -0.3800 -0.0320 0.0019 -0.2390 -0.0190 0.0013 0.0172 -0.0129 0.0106 -0.0070 0.0061 -0.0040 0.0100 -0.0075 -0.0089 0.0072 0.0051 0.0047 0.0027 -0.0036 -0.0062 0.0000 -0.0109 ( 69.63%) 0.8345* O 8 s( 48.36%)p 1.05( 50.89%)d 0.02( 0.73%) f 0.00( 0.02%) 0.0000 0.6954 -0.0049 0.0020 0.0002 0.6024 -0.0109 -0.0043 0.3478 -0.0063 -0.0025 0.1574 -0.0033 -0.0014 0.0605 0.0014 0.0308 0.0008 0.0178 0.0005 0.0349 0.0008 -0.0343 -0.0008 -0.0051 -0.0053 -0.0031 0.0035 0.0061 -0.0000 0.0112 14. (1.99891) BD ( 2) C 6 - O 8 ( 23.62%) 0.4860* C 6 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) f 0.00( 0.00%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.4993 -0.0014 -0.0035 0.8649 0.0025 0.0060 0.0000 0.0000 -0.0000 -0.0243 -0.0010 0.0069 0.0008 -0.0119 -0.0014 0.0420 0.0018 0.0000 -0.0000 -0.0000 -0.0011 0.0019 0.0024 -0.0014 0.0061 0.0000 ( 76.38%) 0.8739* O 8 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.52%) f 0.00( 0.03%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.4986 0.0000 0.0003 0.8637 -0.0000 -0.0005 -0.0000 0.0000 0.0000 0.0349 -0.0005 -0.0093 0.0001 0.0160 -0.0002 -0.0604 0.0009 0.0000 0.0000 0.0000 0.0011 -0.0019 -0.0054 0.0031 -0.0146 -0.0000 15. (1.99330) BD ( 3) C 6 - O 8 ( 26.46%) 0.5144* C 6 s( 0.02%)p99.99( 99.76%)d11.25( 0.22%) f 0.19( 0.00%) -0.0000 0.0139 -0.0003 -0.0010 0.0001 -0.2507 -0.0038 -0.0014 -0.1448 -0.0022 -0.0008 0.9558 -0.0079 0.0082 0.0104 -0.0007 -0.0341 -0.0021 -0.0197 -0.0012 0.0060 -0.0004 -0.0216 -0.0019 0.0036 -0.0030 -0.0017 -0.0016 -0.0028 0.0000 0.0012 ( 73.54%) 0.8576* O 8 s( 0.05%)p99.99( 99.38%)d10.72( 0.54%) f 0.50( 0.03%) 0.0000 0.0225 -0.0010 -0.0002 0.0001 -0.2092 -0.0003 0.0001 -0.1208 -0.0001 0.0000 0.9672 -0.0013 -0.0010 -0.0145 0.0004 0.0563 -0.0006 0.0325 -0.0003 -0.0084 0.0002 0.0307 -0.0002 -0.0059 0.0088 0.0051 0.0050 0.0087 0.0000 -0.0036 16. (2.00000) CR ( 1)Cr 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 -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 -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 17. (1.99999) CR ( 2)Cr 1 s(100.00%) 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 -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 -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 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.98925) CR ( 3)Cr 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 -0.0000 1.0000 0.0014 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 -0.0006 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 -0.0002 -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 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 4)Cr 1 s( 0.00%)p 1.00(100.00%) -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 -0.0000 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 -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 -0.0000 -0.0000 0.0000 0.0000 0.0000 20. (1.99629) CR ( 5)Cr 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 0.0000 1.0000 0.0004 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 0.0000 -0.0000 0.0005 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 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 21. (2.00000) CR ( 6)Cr 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 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 -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 -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 22. (1.99629) CR ( 7)Cr 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 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0004 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 0.0005 0.0000 -0.0000 -0.0000 0.0001 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 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 23. (2.00000) CR ( 8)Cr 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 -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 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 -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 24. (1.97897) CR ( 9)Cr 1 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 -0.0000 0.0010 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 -1.0000 -0.0004 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 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 0.0000 0.0000 0.0000 0.0000 25. (1.99947) CR ( 1) C 2 s(100.00%) 1.0000 -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 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 26. (1.99975) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0001 -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 27. (1.99947) CR ( 1) C 4 s(100.00%) 1.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 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 28. (1.99988) CR ( 1) O 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -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 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 29. (1.99947) CR ( 1) C 6 s(100.00%) 1.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 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 30. (1.99975) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0001 -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 31. (1.99975) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0001 -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 32. (1.75128) LP ( 1)Cr 1 s( 0.00%)p 1.00( 3.03%)d31.95( 96.95%) f 0.00( 0.01%)g 0.00( 0.00%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.1736 0.0136 -0.0052 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8732 -0.0057 0.0024 0.0031 -0.4547 0.0140 0.0048 -0.0056 -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 0.0039 -0.0009 0.0000 -0.0000 0.0000 0.0000 -0.0092 0.0021 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0026 0.0000 -0.0000 0.0016 0.0000 -0.0000 0.0000 -0.0007 33. (1.75128) LP ( 2)Cr 1 s( 0.00%)p 1.00( 3.03%)d31.95( 96.95%) f 0.00( 0.01%)g 0.00( 0.00%) -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 0.1736 0.0136 -0.0052 -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 -0.4547 0.0140 0.0048 -0.0056 0.8732 -0.0057 0.0024 0.0031 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0039 -0.0009 -0.0092 0.0021 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0026 0.0016 -0.0000 -0.0000 0.0000 0.0007 -0.0000 34. (0.14162) LP*( 3)Cr 1 s( 12.75%)p 6.29( 80.23%)d 0.55( 7.01%) f 0.00( 0.00%)g 0.00( 0.00%) -0.0000 0.0000 0.0000 0.3556 -0.0300 -0.0125 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8938 -0.0571 -0.0146 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 -0.1779 0.1958 -0.0017 0.0114 0.0027 -0.0023 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0005 0.0005 -0.0039 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.98356) LP ( 1) O 3 s( 51.47%)p 0.94( 48.37%)d 0.00( 0.16%) f 0.00( 0.00%) -0.0004 0.7174 0.0040 -0.0013 -0.0001 0.0000 0.0000 0.0000 0.6706 0.0059 0.0056 -0.1841 -0.0023 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0176 0.0001 0.0320 0.0001 0.0163 0.0001 0.0019 0.0000 -0.0020 0.0026 0.0000 0.0000 -0.0041 36. (1.86013) LP ( 1) O 5 s( 76.01%)p 0.32( 23.99%)d 0.00( 0.00%) f 0.00( 0.00%) -0.0004 0.8718 -0.0033 0.0007 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4898 -0.0009 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0063 -0.0014 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 37. (1.98356) LP ( 1) O 7 s( 51.47%)p 0.94( 48.37%)d 0.00( 0.16%) f 0.00( 0.00%) -0.0004 0.7174 0.0040 -0.0013 -0.0001 0.5808 0.0051 0.0049 -0.3353 -0.0030 -0.0028 -0.1841 -0.0023 -0.0016 0.0277 0.0001 0.0152 0.0001 -0.0088 -0.0001 -0.0160 -0.0001 0.0163 0.0001 0.0019 -0.0018 0.0010 -0.0013 0.0023 -0.0000 -0.0041 38. (1.98356) LP ( 1) O 8 s( 51.47%)p 0.94( 48.37%)d 0.00( 0.16%) f 0.00( 0.00%) -0.0004 0.7174 0.0040 -0.0013 -0.0001 -0.5808 -0.0051 -0.0049 -0.3353 -0.0030 -0.0028 -0.1841 -0.0023 -0.0016 -0.0277 -0.0001 -0.0152 -0.0001 -0.0088 -0.0001 -0.0160 -0.0001 0.0163 0.0001 0.0019 0.0018 0.0010 -0.0013 -0.0023 0.0000 -0.0041 39. (0.00088) RY*( 1)Cr 1 s( 0.10%)p99.99( 17.53%)d99.99( 74.04%) f73.15( 7.62%)g 6.66( 0.69%) 0.0000 -0.0000 0.0000 0.0284 -0.0017 0.0152 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.1749 0.3680 -0.0965 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 -0.0950 -0.8294 0.1897 -0.0867 0.2507 0.0945 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0587 -0.0316 0.0833 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0028 0.0000 0.0000 40. (0.00063) RY*( 2)Cr 1 s( 0.00%)p 1.00( 1.54%)d63.88( 98.14%) f 0.18( 0.28%)g 0.02( 0.04%) 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 0.0136 0.0662 0.1039 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 0.0056 0.7236 0.3470 0.0664 -0.0147 -0.4629 -0.3429 -0.0306 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0154 0.0140 0.0475 -0.0112 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0120 0.0018 -0.0000 -0.0000 0.0000 -0.0150 -0.0000 41. (0.00063) RY*( 3)Cr 1 s( 0.00%)p 1.00( 1.54%)d63.88( 98.14%) f 0.18( 0.28%)g 0.02( 0.04%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0136 0.0662 0.1039 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0147 -0.4629 -0.3429 -0.0306 0.0056 0.7236 0.3470 0.0664 -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 0.0154 0.0140 0.0000 -0.0000 0.0000 0.0000 0.0475 -0.0112 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0120 0.0000 -0.0000 0.0018 0.0000 -0.0000 0.0000 0.0150 42. (0.00030) RY*( 4)Cr 1 s( 0.00%)p 1.00( 28.74%)d 2.46( 70.59%) f 0.02( 0.59%)g 0.00( 0.08%) 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 0.0234 0.5134 0.1527 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 -0.0429 0.3800 -0.2149 0.1499 -0.0331 0.6593 -0.1366 0.1913 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0064 -0.0140 0.0728 -0.0185 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0153 -0.0102 -0.0000 -0.0000 0.0000 0.0219 -0.0000 43. (0.00030) RY*( 5)Cr 1 s( 0.00%)p 1.00( 28.74%)d 2.46( 70.59%) f 0.02( 0.59%)g 0.00( 0.08%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0234 0.5134 0.1527 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0331 0.6593 -0.1366 0.1913 -0.0429 0.3800 -0.2149 0.1499 -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 0.0064 -0.0140 0.0000 -0.0000 0.0000 0.0000 0.0728 -0.0185 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0153 0.0000 -0.0000 -0.0102 0.0000 -0.0000 0.0000 -0.0219 44. (0.00019) RY*( 6)Cr 1 s( 45.21%)p 0.50( 22.45%)d 0.45( 20.21%) f 0.26( 11.81%)g 0.01( 0.32%) 0.0000 -0.0000 -0.0000 -0.0105 0.6576 -0.1398 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0121 -0.2603 -0.3957 -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 -0.0087 -0.0677 -0.4360 0.0857 0.2596 0.1268 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.1861 -0.0001 0.0502 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0260 -0.0000 -0.0000 45. (0.00013) RY*( 7)Cr 1 s( 51.33%)p 0.04( 2.00%)d 0.30( 15.25%) f 0.58( 29.84%)g 0.03( 1.58%) 0.0000 -0.0000 -0.0000 -0.0117 -0.0969 0.7098 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0194 -0.0071 0.1398 -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 0.0070 0.1703 -0.1675 -0.3089 0.4519 0.2753 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.1339 0.0223 0.1140 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0531 -0.0000 -0.0000 46. (0.00007) RY*( 8)Cr 1 s( 0.00%)p 1.00( 16.42%)d 4.08( 67.04%) f 1.00( 16.43%)g 0.01( 0.11%) 47. (0.00006) RY*( 9)Cr 1 s( 37.03%)p 0.42( 15.55%)d 1.08( 39.94%) f 0.17( 6.47%)g 0.03( 1.01%) 48. (0.00007) RY*(10)Cr 1 s( 0.00%)p 1.00( 35.17%)d 0.60( 20.97%) f 1.20( 42.30%)g 0.04( 1.56%) 49. (0.00007) RY*(11)Cr 1 s( 0.00%)p 1.00( 36.80%)d 0.81( 29.79%) f 0.86( 31.81%)g 0.04( 1.59%) 50. (0.00007) RY*(12)Cr 1 s( 0.00%)p 1.00( 18.05%)d 4.20( 75.86%) f 0.33( 5.95%)g 0.01( 0.14%) 51. (0.00004) RY*(13)Cr 1 s( 0.00%)p 1.00( 20.16%)d 2.88( 58.05%) f 0.99( 19.90%)g 0.09( 1.89%) 52. (0.00004) RY*(14)Cr 1 s( 0.00%)p 1.00( 20.16%)d 2.88( 58.05%) f 0.99( 19.90%)g 0.09( 1.89%) 53. (0.00004) RY*(15)Cr 1 s( 12.08%)p 1.73( 20.87%)d 3.70( 44.66%) f 1.82( 22.04%)g 0.03( 0.34%) 54. (0.00002) RY*(16)Cr 1 s( 0.00%)p 1.00( 26.50%)d 1.65( 43.77%) f 1.12( 29.56%)g 0.01( 0.17%) 55. (0.00000) RY*(17)Cr 1 s( 0.00%)p 1.00( 22.28%)d 3.40( 75.76%) f 0.09( 1.91%)g 0.00( 0.06%) 56. (0.00000) RY*(18)Cr 1 s( 29.73%)p 1.82( 53.99%)d 0.33( 9.73%) f 0.22( 6.51%)g 0.00( 0.04%) 57. (0.00001) RY*(19)Cr 1 s( 0.00%)p 1.00( 10.76%)d 8.26( 88.89%) f 0.03( 0.31%)g 0.00( 0.04%) 58. (0.00000) RY*(20)Cr 1 s( 0.00%)p 1.00( 12.20%)d 7.09( 86.46%) f 0.10( 1.18%)g 0.01( 0.16%) 59. (0.00001) RY*(21)Cr 1 s( 0.00%)p 1.00( 7.20%)d11.84( 85.22%) f 1.00( 7.21%)g 0.05( 0.37%) 60. (0.00000) RY*(22)Cr 1 s( 17.97%)p 3.33( 59.85%)d 0.45( 8.16%) f 0.78( 14.01%)g 0.00( 0.01%) 61. (0.00000) RY*(23)Cr 1 s( 4.45%)p 0.99( 4.40%)d17.96( 79.87%) f 2.50( 11.12%)g 0.04( 0.16%) 62. (0.00000) RY*(24)Cr 1 s( 0.00%)p 1.00( 12.48%)d 6.82( 85.11%) f 0.19( 2.33%)g 0.01( 0.08%) 63. (0.00000) RY*(25)Cr 1 s( 0.11%)p33.69( 3.78%)d23.27( 2.61%) f99.99( 93.50%)g 0.02( 0.00%) 64. (0.00000) RY*(26)Cr 1 s( 0.00%)p 1.00( 33.30%)d 0.11( 3.73%) f 1.89( 62.96%)g 0.00( 0.01%) 65. (0.00000) RY*(27)Cr 1 s( 0.00%)p 1.00( 17.96%)d 0.35( 6.31%) f 4.21( 75.71%)g 0.00( 0.02%) 66. (0.00000) RY*(28)Cr 1 s( 0.00%)p 1.00( 21.00%)d 0.62( 12.96%) f 3.14( 65.95%)g 0.00( 0.10%) 67. (0.00000) RY*(29)Cr 1 s( 0.00%)p 1.00( 3.00%)d10.26( 30.80%) f22.04( 66.15%)g 0.02( 0.05%) 68. (0.00000) RY*(30)Cr 1 s( 0.00%)p 1.00( 7.70%)d 2.61( 20.09%) f 9.38( 72.19%)g 0.00( 0.02%) 69. (0.00000) RY*(31)Cr 1 s( 0.00%)p 1.00( 3.16%)d 1.44( 4.54%) f29.20( 92.29%)g 0.00( 0.01%) 70. (0.00000) RY*(32)Cr 1 s( 0.00%)p 1.00( 13.24%)d 0.47( 6.25%) f 6.08( 80.50%)g 0.00( 0.00%) 71. (0.00000) RY*(33)Cr 1 s( 0.00%)p 1.00( 0.04%)d 9.85( 0.41%) f99.99( 99.55%)g 0.01( 0.00%) 72. (0.00000) RY*(34)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 73. (0.00001) RY*(35)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 74. (0.00000) RY*(36)Cr 1 s( 1.28%)p 1.63( 2.09%)d 0.09( 0.11%) f75.25( 96.50%)g 0.01( 0.01%) 75. (0.00000) RY*(37)Cr 1 s( 0.39%)p 1.37( 0.54%)d 1.74( 0.69%) f99.99( 98.38%)g 0.00( 0.00%) 76. (0.00000) RY*(38)Cr 1 s( 0.21%)p 0.57( 0.12%)d 4.85( 1.04%) f 8.06( 1.72%)g99.99( 96.91%) 77. (0.00000) RY*(39)Cr 1 s( 0.00%)p 1.00( 1.36%)d 0.16( 0.22%) f 1.23( 1.67%)g71.14( 96.75%) 78. (0.00000) RY*(40)Cr 1 s( 0.00%)p 1.00( 0.58%)d 2.12( 1.22%) f 2.05( 1.18%)g99.99( 97.02%) 79. (0.00000) RY*(41)Cr 1 s( 0.00%)p 1.00( 0.02%)d 0.99( 0.02%) f 1.65( 0.04%)g99.99( 99.91%) 80. (0.00000) RY*(42)Cr 1 s( 0.00%)p 1.00( 0.03%)d 0.68( 0.02%) f 1.27( 0.04%)g99.99( 99.91%) 81. (0.00000) RY*(43)Cr 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 0.00( 0.00%)g 1.00(100.00%) 82. (0.00000) RY*(44)Cr 1 s( 0.21%)p 0.57( 0.12%)d 1.87( 0.39%) f 1.79( 0.37%)g99.99( 98.91%) 83. (0.00000) RY*(45)Cr 1 s( 0.00%)p 1.00( 0.17%)d 5.10( 0.85%) f 1.24( 0.21%)g99.99( 98.78%) 84. (0.00000) RY*(46)Cr 1 s( 0.00%)p 1.00( 0.22%)d 1.40( 0.31%) f 1.61( 0.36%)g99.99( 99.10%) 85. (0.01547) RY*( 1) C 2 s( 42.14%)p 1.36( 57.27%)d 0.01( 0.36%) f 0.01( 0.23%) 0.0000 0.0839 0.6434 0.0138 0.0154 -0.0000 -0.0000 -0.0000 0.1371 -0.7237 0.0086 -0.0388 0.1687 -0.0112 -0.0000 -0.0000 -0.0000 -0.0000 0.0263 -0.0182 0.0068 -0.0462 -0.0071 -0.0172 -0.0111 -0.0000 0.0223 -0.0169 -0.0000 -0.0000 0.0371 86. (0.00306) RY*( 2) C 2 s( 40.17%)p 1.34( 53.73%)d 0.13( 5.42%) f 0.02( 0.68%) 0.0000 0.0041 0.6332 -0.0272 0.0009 0.0000 0.0000 0.0000 0.0785 0.4640 -0.1031 -0.0403 -0.5507 0.0186 0.0000 0.0000 0.0000 0.0000 0.2064 0.0166 0.0573 -0.0421 -0.0760 -0.0207 0.0310 0.0000 0.0635 0.0297 0.0000 0.0000 0.0306 87. (0.00207) RY*( 3) C 2 s( 0.00%)p 1.00( 14.29%)d 5.07( 72.51%) f 0.92( 13.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0452 0.3743 -0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7897 0.2339 -0.2155 0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0597 0.0000 0.0000 0.1365 0.3314 0.0000 88. (0.00099) RY*( 4) C 2 s( 12.35%)p 6.37( 78.63%)d 0.68( 8.45%) f 0.05( 0.57%) 0.0000 0.0022 0.3469 -0.0533 0.0158 0.0000 0.0000 0.0000 0.0562 0.4884 -0.0488 0.0003 0.7363 -0.0125 0.0000 0.0000 0.0000 0.0000 -0.2154 0.0224 0.0600 -0.0644 0.1515 -0.0832 -0.0384 0.0000 -0.0112 -0.0637 0.0000 0.0000 0.0006 89. (0.00083) RY*( 5) C 2 s( 0.00%)p 1.00( 85.54%)d 0.14( 11.90%) f 0.03( 2.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0148 0.9142 0.1392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3246 -0.0155 0.1014 0.0562 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 0.0000 0.0000 -0.0895 -0.1313 0.0000 90. (0.00015) RY*( 6) C 2 s( 2.85%)p14.44( 41.13%)d17.79( 50.67%) f 1.88( 5.35%) -0.0000 0.0059 -0.0966 0.0987 -0.0969 -0.0000 -0.0000 -0.0000 -0.0153 -0.0314 -0.5331 -0.0124 0.2002 -0.2926 -0.0000 -0.0000 -0.0000 -0.0000 0.4470 -0.0171 0.3232 0.2231 -0.2724 -0.2795 0.0435 -0.0000 0.1673 0.1149 -0.0000 -0.0000 -0.1022 91. (0.00008) RY*( 7) C 2 s( 0.48%)p99.99( 49.79%)d98.70( 47.84%) f 3.87( 1.88%) 92. (0.00005) RY*( 8) C 2 s( 4.36%)p 5.96( 25.99%)d15.00( 65.37%) f 0.98( 4.28%) 93. (0.00002) RY*( 9) C 2 s( 0.00%)p 1.00( 86.24%)d 0.15( 12.66%) f 0.01( 1.10%) 94. (0.00001) RY*(10) C 2 s( 89.49%)p 0.01( 0.49%)d 0.05( 4.66%) f 0.06( 5.36%) 95. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 11.41%)d 7.75( 88.48%) f 0.01( 0.11%) 96. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 1.27%)d77.60( 98.64%) f 0.07( 0.09%) 97. (0.00000) RY*(13) C 2 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) f 0.01( 0.00%) 98. (0.00000) RY*(14) C 2 s( 93.94%)p 0.01( 0.82%)d 0.05( 5.16%) f 0.00( 0.08%) 99. (0.00001) RY*(15) C 2 s( 0.48%)p 3.19( 1.52%)d99.99( 97.86%) f 0.31( 0.15%) 100. (0.00000) RY*(16) C 2 s( 3.05%)p 5.02( 15.32%)d26.64( 81.29%) f 0.11( 0.33%) 101. (0.00000) RY*(17) C 2 s( 0.56%)p 5.68( 3.16%)d99.99( 96.27%) f 0.04( 0.02%) 102. (0.00001) RY*(18) C 2 s( 0.44%)p99.99( 70.39%)d66.47( 29.11%) f 0.15( 0.06%) 103. (0.00000) RY*(19) C 2 s( 0.40%)p 6.72( 2.66%)d99.99( 96.93%) f 0.03( 0.01%) 104. (0.00000) RY*(20) C 2 s( 2.94%)p 0.21( 0.61%)d 0.48( 1.40%) f32.33( 95.05%) 105. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 0.41%)d 1.27( 0.52%) f99.99( 99.07%) 106. (0.00000) RY*(22) C 2 s( 0.43%)p 0.61( 0.26%)d11.83( 5.12%) f99.99( 94.19%) 107. (0.00000) RY*(23) C 2 s( 2.76%)p 0.16( 0.44%)d 0.67( 1.85%) f34.42( 94.95%) 108. (0.00000) RY*(24) C 2 s( 0.00%)p 1.00( 0.12%)d24.88( 3.02%) f99.99( 96.86%) 109. (0.00000) RY*(25) C 2 s( 0.00%)p 1.00( 0.32%)d39.09( 12.68%) f99.99( 87.00%) 110. (0.00000) RY*(26) C 2 s( 0.71%)p 0.87( 0.62%)d 2.69( 1.92%) f99.99( 96.75%) 111. (0.00119) RY*( 1) O 3 s( 69.07%)p 0.15( 10.59%)d 0.29( 20.19%) f 0.00( 0.16%) -0.0000 0.0146 0.8306 0.0247 0.0022 0.0000 0.0000 0.0000 -0.0450 -0.1633 0.2673 0.0133 -0.0237 -0.0709 0.0000 0.0000 0.0000 0.0000 0.2034 -0.0032 0.3470 0.0205 0.1990 0.0055 0.0186 0.0000 -0.0115 0.0239 0.0000 0.0000 -0.0228 112. (0.00090) RY*( 2) O 3 s( 0.00%)p 1.00( 95.68%)d 0.04( 3.96%) f 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0049 0.9704 -0.1227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0852 0.1723 -0.0077 -0.0515 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0096 0.0000 0.0000 -0.0246 -0.0534 0.0000 113. (0.00022) RY*( 3) O 3 s( 9.81%)p 6.95( 68.15%)d 2.15( 21.11%) f 0.10( 0.94%) 0.0000 -0.0253 0.3116 -0.0125 0.0140 0.0000 0.0000 0.0000 0.0391 0.6199 0.1307 -0.0176 -0.5250 0.0521 0.0000 0.0000 0.0000 0.0000 -0.2613 -0.0739 -0.3585 0.0136 -0.0924 0.0115 -0.0153 0.0000 0.0480 -0.0246 0.0000 0.0000 0.0788 114. (0.00009) RY*( 4) O 3 s( 5.53%)p13.88( 76.77%)d 3.08( 17.03%) f 0.12( 0.66%) 115. (0.00002) RY*( 5) O 3 s( 0.00%)p 1.00( 16.99%)d 4.88( 82.97%) f 0.00( 0.05%) 116. (0.00000) RY*( 6) O 3 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.00%) f 0.00( 0.00%) 117. (0.00001) RY*( 7) O 3 s( 11.32%)p 7.81( 88.37%)d 0.03( 0.31%) f 0.00( 0.00%) 118. (0.00001) RY*( 8) O 3 s( 98.07%)p 0.02( 1.71%)d 0.00( 0.22%) f 0.00( 0.00%) 119. (0.00000) RY*( 9) O 3 s( 1.09%)p90.17( 98.22%)d 0.63( 0.69%) f 0.01( 0.01%) 120. (0.00000) RY*(10) O 3 s( 0.00%)p 1.00( 84.26%)d 0.19( 15.74%) f 0.00( 0.00%) 121. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00( 2.95%)d32.89( 97.05%) f 0.00( 0.00%) 122. (0.00000) RY*(12) O 3 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) f 0.00( 0.00%) 123. (0.00000) RY*(13) O 3 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 124. (0.00001) RY*(14) O 3 s( 2.07%)p 6.56( 13.55%)d40.83( 84.38%) f 0.00( 0.00%) 125. (0.00000) RY*(15) O 3 s( 0.05%)p55.79( 3.01%)d99.99( 96.93%) f 0.11( 0.01%) 126. (0.00001) RY*(16) O 3 s( 2.62%)p11.16( 29.24%)d26.01( 68.14%) f 0.00( 0.00%) 127. (0.00000) RY*(17) O 3 s( 0.03%)p 4.21( 0.11%)d99.99( 99.86%) f 0.01( 0.00%) 128. (0.00000) RY*(18) O 3 s( 0.50%)p20.55( 10.35%)d99.99( 89.15%) f 0.00( 0.00%) 129. (0.00000) RY*(19) O 3 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) f 0.00( 0.00%) 130. (0.00000) RY*(20) O 3 s( 0.00%)p 1.00( 0.22%)d 0.51( 0.11%) f99.99( 99.67%) 131. (0.00000) RY*(21) O 3 s( 0.00%)p 0.00( 0.01%)d 0.00( 0.01%) f 1.00( 99.98%) 132. (0.00000) RY*(22) O 3 s( 0.00%)p 1.00( 0.19%)d 0.39( 0.07%) f99.99( 99.73%) 133. (0.00000) RY*(23) O 3 s( 0.01%)p 1.00( 0.32%)d 0.58( 0.19%) f99.99( 99.48%) 134. (0.00000) RY*(24) O 3 s( 0.00%)p 1.00( 0.07%)d 0.14( 0.01%) f99.99( 99.92%) 135. (0.00000) RY*(25) O 3 s( 0.00%)p 1.00( 0.29%)d 0.15( 0.04%) f99.99( 99.67%) 136. (0.00000) RY*(26) O 3 s( 0.01%)p 1.00( 0.45%)d 0.56( 0.25%) f99.99( 99.29%) 137. (0.01547) RY*( 1) C 4 s( 42.14%)p 1.36( 57.27%)d 0.01( 0.36%) f 0.01( 0.23%) 0.0000 0.0839 0.6434 0.0138 0.0154 0.1187 -0.6268 0.0075 -0.0686 0.3619 -0.0043 -0.0388 0.1687 -0.0112 0.0059 -0.0401 0.0228 -0.0157 -0.0131 0.0091 -0.0034 0.0231 -0.0071 -0.0172 -0.0111 0.0193 -0.0111 0.0085 -0.0146 -0.0000 0.0371 138. (0.00306) RY*( 2) C 4 s( 40.17%)p 1.34( 53.73%)d 0.13( 5.42%) f 0.02( 0.68%) 0.0000 0.0041 0.6332 -0.0272 0.0009 0.0680 0.4019 -0.0893 -0.0393 -0.2320 0.0515 -0.0403 -0.5507 0.0186 0.0496 -0.0365 0.1788 0.0144 -0.1032 -0.0083 -0.0286 0.0210 -0.0760 -0.0207 0.0310 0.0550 -0.0317 -0.0149 0.0257 -0.0000 0.0306 139. (0.00207) RY*( 3) C 4 s( 0.00%)p 1.00( 14.29%)d 5.07( 72.51%) f 0.92( 13.20%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0226 0.1872 -0.0138 -0.0392 0.3242 -0.0238 0.0000 -0.0000 -0.0000 0.3949 0.1170 -0.1078 0.0077 -0.1866 0.0134 0.6839 0.2026 -0.0000 -0.0000 -0.0000 0.0299 0.0517 0.1182 0.0683 -0.3314 0.0000 140. (0.00099) RY*( 4) C 4 s( 12.35%)p 6.37( 78.63%)d 0.68( 8.45%) f 0.05( 0.57%) 0.0000 0.0022 0.3469 -0.0533 0.0158 0.0486 0.4230 -0.0423 -0.0281 -0.2442 0.0244 0.0003 0.7363 -0.0125 0.0520 -0.0558 -0.1866 0.0194 0.1077 -0.0112 -0.0300 0.0322 0.1515 -0.0832 -0.0384 -0.0097 0.0056 0.0319 -0.0552 -0.0000 0.0006 141. (0.00083) RY*( 5) C 4 s( 0.00%)p 1.00( 85.54%)d 0.14( 11.90%) f 0.03( 2.55%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0074 -0.4571 -0.0696 -0.0128 -0.7918 -0.1205 -0.0000 -0.0000 -0.0000 0.1623 0.0077 -0.0507 -0.0281 -0.0878 -0.0486 0.2811 0.0134 -0.0000 0.0000 0.0000 0.0086 0.0149 0.0775 0.0448 -0.1313 -0.0000 142. (0.00015) RY*( 6) C 4 s( 2.85%)p14.44( 41.13%)d17.79( 50.67%) f 1.88( 5.35%) -0.0000 0.0059 -0.0966 0.0987 -0.0969 -0.0132 -0.0272 -0.4617 0.0076 0.0157 0.2665 -0.0124 0.2002 -0.2926 0.2799 0.1932 0.3871 -0.0148 -0.2235 0.0085 -0.1616 -0.1116 -0.2724 -0.2795 0.0435 0.1449 -0.0837 -0.0574 0.0995 -0.0000 -0.1022 143. (0.00008) RY*( 7) C 4 s( 0.48%)p99.99( 49.79%)d98.70( 47.84%) f 3.87( 1.88%) 144. (0.00005) RY*( 8) C 4 s( 4.36%)p 5.96( 25.99%)d15.00( 65.37%) f 0.98( 4.28%) 145. (0.00002) RY*( 9) C 4 s( 0.00%)p 1.00( 86.24%)d 0.15( 12.66%) f 0.01( 1.10%) 146. (0.00000) RY*(10) C 4 s( 0.12%)p42.74( 5.06%)d99.99( 94.51%) f 2.63( 0.31%) 147. (0.00000) RY*(11) C 4 s( 0.60%)p10.66( 6.36%)d99.99( 92.99%) f 0.09( 0.05%) 148. (0.00000) RY*(12) C 4 s( 94.36%)p 0.02( 2.28%)d 0.04( 3.32%) f 0.00( 0.04%) 149. (0.00001) RY*(13) C 4 s( 0.25%)p 5.01( 1.27%)d99.99( 98.44%) f 0.15( 0.04%) 150. (0.00000) RY*(14) C 4 s( 0.03%)p99.99( 3.87%)d99.99( 95.77%) f13.15( 0.33%) 151. (0.00000) RY*(15) C 4 s( 0.07%)p10.43( 0.78%)d99.99( 99.12%) f 0.29( 0.02%) 152. (0.00001) RY*(16) C 4 s( 96.65%)p 0.02( 2.05%)d 0.01( 1.22%) f 0.00( 0.08%) 153. (0.00000) RY*(17) C 4 s( 0.24%)p44.49( 10.53%)d99.99( 89.13%) f 0.46( 0.11%) 154. (0.00001) RY*(18) C 4 s( 1.84%)p34.53( 63.65%)d17.59( 32.43%) f 1.12( 2.07%) 155. (0.00000) RY*(19) C 4 s( 0.26%)p44.15( 11.35%)d99.99( 88.38%) f 0.04( 0.01%) 156. (0.00000) RY*(20) C 4 s( 0.10%)p 6.18( 0.62%)d16.94( 1.70%) f99.99( 97.58%) 157. (0.00000) RY*(21) C 4 s( 0.14%)p 2.16( 0.29%)d35.69( 4.83%) f99.99( 94.74%) 158. (0.00000) RY*(22) C 4 s( 0.04%)p 9.98( 0.40%)d45.42( 1.82%) f99.99( 97.74%) 159. (0.00000) RY*(23) C 4 s( 0.04%)p 6.13( 0.24%)d70.04( 2.80%) f99.99( 96.92%) 160. (0.00000) RY*(24) C 4 s( 0.11%)p 1.31( 0.15%)d26.85( 3.03%) f99.99( 96.71%) 161. (0.00000) RY*(25) C 4 s( 0.00%)p 1.00( 0.25%)d50.48( 12.86%) f99.99( 86.88%) 162. (0.00000) RY*(26) C 4 s( 0.34%)p 3.89( 1.32%)d 5.53( 1.88%) f99.99( 96.46%) 163. (0.00324) RY*( 1) O 5 s( 0.00%)p 1.00( 98.03%)d 0.02( 1.94%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.9901 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0836 0.0328 0.0646 0.0848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0074 0.0000 0.0000 -0.0139 0.0000 0.0000 164. (0.00324) RY*( 2) O 5 s( 0.00%)p 1.00( 98.03%)d 0.02( 1.94%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.9901 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0646 0.0848 0.0836 0.0328 0.0000 0.0000 0.0000 0.0000 -0.0074 -0.0139 0.0000 0.0000 0.0000 165. (0.00028) RY*( 3) O 5 s( 24.45%)p 2.57( 62.75%)d 0.40( 9.89%) f 0.12( 2.91%) -0.0000 -0.0004 0.4777 0.1266 -0.0144 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0022 -0.7921 -0.0122 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.2867 -0.1294 0.1705 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0048 166. (0.00007) RY*( 4) O 5 s( 68.10%)p 0.15( 10.48%)d 0.28( 19.26%) f 0.03( 2.16%) 167. (0.00001) RY*( 5) O 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 168. (0.00001) RY*( 6) O 5 s( 0.00%)p 1.00( 0.46%)d99.99( 97.82%) f 3.75( 1.72%) 169. (0.00001) RY*( 7) O 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 170. (0.00001) RY*( 8) O 5 s( 99.53%)p 0.00( 0.39%)d 0.00( 0.03%) f 0.00( 0.05%) 171. (0.00001) RY*( 9) O 5 s( 0.30%)p99.99( 99.62%)d 0.22( 0.07%) f 0.03( 0.01%) 172. (0.00001) RY*(10) O 5 s( 0.00%)p 1.00( 0.45%)d99.99( 97.82%) f 3.81( 1.72%) 173. (0.00000) RY*(11) O 5 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) f 0.00( 0.00%) 174. (0.00001) RY*(12) O 5 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) f 0.00( 0.00%) 175. (0.00000) RY*(13) O 5 s( 0.00%)p 1.00( 0.98%)d99.99( 99.02%) 176. (0.00001) RY*(14) O 5 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) f 0.00( 0.00%) 177. (0.00000) RY*(15) O 5 s( 0.00%)p 1.00( 0.98%)d99.99( 99.02%) 178. (0.00000) RY*(16) O 5 s( 99.97%)p 0.00( 0.02%)d 0.00( 0.01%) f 0.00( 0.00%) 179. (0.00000) RY*(17) O 5 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) f 0.00( 0.00%) 180. (0.00001) RY*(18) O 5 s( 7.29%)p 3.14( 22.89%)d 9.55( 69.64%) f 0.02( 0.18%) 181. (0.00000) RY*(19) O 5 s( 0.25%)p 5.12( 1.26%)d99.99( 98.46%) f 0.14( 0.04%) 182. (0.00000) RY*(20) O 5 s( 0.08%)p34.38( 2.71%)d31.82( 2.51%) f99.99( 94.70%) 183. (0.00000) RY*(21) O 5 s( 0.00%)p 1.00( 0.01%)d 2.41( 0.03%) f99.99( 99.95%) 184. (0.00000) RY*(22) O 5 s( 0.00%)p 1.00( 0.01%)d 2.59( 0.04%) f99.99( 99.95%) 185. (0.00000) RY*(23) O 5 s( 0.00%)p 0.00( 0.00%)d 1.00( 1.70%) f57.74( 98.29%) 186. (0.00000) RY*(24) O 5 s( 0.00%)p 0.00( 0.00%)d 1.00( 1.70%) f57.77( 98.30%) 187. (0.00000) RY*(25) O 5 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 188. (0.00000) RY*(26) O 5 s( 0.05%)p 0.00( 0.00%)d 0.04( 0.00%) f99.99( 99.95%) 189. (0.01547) RY*( 1) C 6 s( 42.14%)p 1.36( 57.27%)d 0.01( 0.36%) f 0.01( 0.23%) 0.0000 0.0839 0.6434 0.0138 0.0154 -0.1187 0.6268 -0.0075 -0.0686 0.3619 -0.0043 -0.0388 0.1687 -0.0112 -0.0059 0.0401 -0.0228 0.0157 -0.0131 0.0091 -0.0034 0.0231 -0.0071 -0.0172 -0.0111 -0.0193 -0.0111 0.0085 0.0146 0.0000 0.0371 190. (0.00306) RY*( 2) C 6 s( 40.17%)p 1.34( 53.73%)d 0.13( 5.42%) f 0.02( 0.68%) 0.0000 0.0041 0.6332 -0.0272 0.0009 -0.0680 -0.4019 0.0893 -0.0393 -0.2320 0.0515 -0.0403 -0.5507 0.0186 -0.0496 0.0365 -0.1788 -0.0144 -0.1032 -0.0083 -0.0286 0.0210 -0.0760 -0.0207 0.0310 -0.0550 -0.0317 -0.0149 -0.0257 0.0000 0.0306 191. (0.00207) RY*( 3) C 6 s( 0.00%)p 1.00( 14.29%)d 5.07( 72.51%) f 0.92( 13.20%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0226 -0.1872 0.0138 -0.0392 0.3242 -0.0238 0.0000 0.0000 -0.0000 -0.3949 -0.1170 0.1078 -0.0077 -0.1866 0.0134 0.6839 0.2026 -0.0000 0.0000 -0.0000 -0.0299 0.0517 0.1182 -0.0683 0.3314 -0.0000 192. (0.00099) RY*( 4) C 6 s( 12.35%)p 6.37( 78.63%)d 0.68( 8.45%) f 0.05( 0.57%) 0.0000 0.0022 0.3469 -0.0533 0.0158 -0.0486 -0.4230 0.0423 -0.0281 -0.2442 0.0244 0.0003 0.7363 -0.0125 -0.0520 0.0558 0.1866 -0.0194 0.1077 -0.0112 -0.0300 0.0322 0.1515 -0.0832 -0.0384 0.0097 0.0056 0.0319 0.0552 0.0000 0.0006 193. (0.00083) RY*( 5) C 6 s( 0.00%)p 1.00( 85.54%)d 0.14( 11.90%) f 0.03( 2.55%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0074 0.4571 0.0696 -0.0128 -0.7918 -0.1205 0.0000 -0.0000 -0.0000 -0.1623 -0.0077 0.0507 0.0281 -0.0878 -0.0486 0.2811 0.0134 -0.0000 0.0000 0.0000 -0.0086 0.0149 0.0775 -0.0448 0.1313 -0.0000 194. (0.00015) RY*( 6) C 6 s( 2.85%)p14.44( 41.13%)d17.79( 50.67%) f 1.88( 5.35%) -0.0000 0.0059 -0.0966 0.0987 -0.0969 0.0132 0.0272 0.4617 0.0076 0.0157 0.2665 -0.0124 0.2002 -0.2926 -0.2799 -0.1932 -0.3871 0.0148 -0.2235 0.0085 -0.1616 -0.1116 -0.2724 -0.2795 0.0435 -0.1449 -0.0837 -0.0574 -0.0995 0.0000 -0.1022 195. (0.00008) RY*( 7) C 6 s( 0.48%)p99.99( 49.79%)d98.70( 47.84%) f 3.87( 1.88%) 196. (0.00005) RY*( 8) C 6 s( 4.36%)p 5.96( 25.99%)d15.00( 65.37%) f 0.98( 4.28%) 197. (0.00002) RY*( 9) C 6 s( 0.00%)p 1.00( 86.24%)d 0.15( 12.66%) f 0.01( 1.10%) 198. (0.00000) RY*(10) C 6 s( 0.12%)p42.74( 5.06%)d99.99( 94.51%) f 2.63( 0.31%) 199. (0.00000) RY*(11) C 6 s( 0.60%)p10.66( 6.36%)d99.99( 92.99%) f 0.09( 0.05%) 200. (0.00000) RY*(12) C 6 s( 94.36%)p 0.02( 2.28%)d 0.04( 3.32%) f 0.00( 0.04%) 201. (0.00001) RY*(13) C 6 s( 0.25%)p 5.01( 1.27%)d99.99( 98.44%) f 0.15( 0.04%) 202. (0.00000) RY*(14) C 6 s( 0.03%)p99.99( 3.87%)d99.99( 95.77%) f13.15( 0.33%) 203. (0.00000) RY*(15) C 6 s( 0.07%)p10.43( 0.78%)d99.99( 99.12%) f 0.29( 0.02%) 204. (0.00001) RY*(16) C 6 s( 96.65%)p 0.02( 2.05%)d 0.01( 1.22%) f 0.00( 0.08%) 205. (0.00000) RY*(17) C 6 s( 0.24%)p44.49( 10.53%)d99.99( 89.13%) f 0.46( 0.11%) 206. (0.00001) RY*(18) C 6 s( 1.84%)p34.53( 63.65%)d17.59( 32.43%) f 1.12( 2.07%) 207. (0.00000) RY*(19) C 6 s( 0.26%)p44.15( 11.35%)d99.99( 88.38%) f 0.04( 0.01%) 208. (0.00000) RY*(20) C 6 s( 0.10%)p 6.18( 0.62%)d16.94( 1.70%) f99.99( 97.58%) 209. (0.00000) RY*(21) C 6 s( 0.14%)p 2.16( 0.29%)d35.69( 4.83%) f99.99( 94.74%) 210. (0.00000) RY*(22) C 6 s( 0.04%)p 9.98( 0.40%)d45.42( 1.82%) f99.99( 97.74%) 211. (0.00000) RY*(23) C 6 s( 0.04%)p 6.13( 0.24%)d70.04( 2.80%) f99.99( 96.92%) 212. (0.00000) RY*(24) C 6 s( 0.11%)p 1.31( 0.15%)d26.85( 3.03%) f99.99( 96.71%) 213. (0.00000) RY*(25) C 6 s( 0.00%)p 1.00( 0.25%)d50.48( 12.86%) f99.99( 86.88%) 214. (0.00000) RY*(26) C 6 s( 0.34%)p 3.89( 1.32%)d 5.53( 1.88%) f99.99( 96.46%) 215. (0.00119) RY*( 1) O 7 s( 69.07%)p 0.15( 10.59%)d 0.29( 20.19%) f 0.00( 0.16%) -0.0000 0.0146 0.8306 0.0247 0.0022 -0.0390 -0.1414 0.2315 0.0225 0.0817 -0.1337 0.0133 -0.0237 -0.0709 0.3005 0.0178 0.1762 -0.0028 -0.1017 0.0016 -0.1735 -0.0103 0.1990 0.0055 0.0186 -0.0100 0.0057 -0.0120 0.0207 0.0000 -0.0228 216. (0.00090) RY*( 2) O 7 s( 0.00%)p 1.00( 95.68%)d 0.04( 3.96%) f 0.00( 0.35%) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0024 0.4852 -0.0614 0.0042 0.8404 -0.1063 0.0000 0.0000 -0.0000 0.0426 0.0861 -0.0039 -0.0257 -0.0067 -0.0446 0.0738 0.1492 0.0000 -0.0000 0.0000 -0.0048 -0.0083 -0.0213 -0.0123 0.0534 0.0000 217. (0.00022) RY*( 3) O 7 s( 9.81%)p 6.95( 68.15%)d 2.15( 21.11%) f 0.10( 0.94%) -0.0000 -0.0253 0.3116 -0.0125 0.0140 0.0338 0.5368 0.1132 -0.0195 -0.3099 -0.0653 -0.0176 -0.5250 0.0521 -0.3105 0.0118 -0.2263 -0.0640 0.1306 0.0370 0.1792 -0.0068 -0.0924 0.0115 -0.0153 0.0416 -0.0240 0.0123 -0.0213 -0.0000 0.0788 218. (0.00009) RY*( 4) O 7 s( 5.53%)p13.88( 76.77%)d 3.08( 17.03%) f 0.12( 0.66%) 219. (0.00001) RY*( 5) O 7 s( 0.57%)p98.72( 56.33%)d69.50( 39.66%) f 6.02( 3.44%) 220. (0.00001) RY*( 6) O 7 s( 0.61%)p 8.94( 5.41%)d99.99( 92.54%) f 2.39( 1.45%) 221. (0.00000) RY*( 7) O 7 s( 2.62%)p37.12( 97.30%)d 0.03( 0.08%) f 0.00( 0.00%) 222. (0.00001) RY*( 8) O 7 s( 97.82%)p 0.02( 1.97%)d 0.00( 0.21%) f 0.00( 0.00%) 223. (0.00000) RY*( 9) O 7 s( 0.95%)p99.99( 97.43%)d 1.68( 1.59%) f 0.03( 0.03%) 224. (0.00000) RY*(10) O 7 s( 11.06%)p 5.53( 61.15%)d 2.50( 27.68%) f 0.01( 0.11%) 225. (0.00000) RY*(11) O 7 s( 0.02%)p38.80( 0.88%)d99.99( 99.10%) f 0.11( 0.00%) 226. (0.00001) RY*(12) O 7 s( 0.99%)p 6.94( 6.86%)d93.28( 92.15%) f 0.00( 0.00%) 227. (0.00000) RY*(13) O 7 s( 0.03%)p69.78( 2.41%)d99.99( 97.54%) f 0.23( 0.01%) 228. (0.00000) RY*(14) O 7 s( 0.29%)p 6.98( 2.03%)d99.99( 97.68%) f 0.00( 0.00%) 229. (0.00000) RY*(15) O 7 s( 0.01%)p86.53( 0.97%)d99.99( 99.02%) f 0.26( 0.00%) 230. (0.00000) RY*(16) O 7 s( 99.89%)p 0.00( 0.08%)d 0.00( 0.04%) f 0.00( 0.00%) 231. (0.00000) RY*(17) O 7 s( 0.01%)p 1.00( 2.28%)d42.87( 97.71%) f 0.00( 0.00%) 232. (0.00000) RY*(18) O 7 s( 0.80%)p16.88( 13.48%)d99.99( 85.72%) f 0.00( 0.00%) 233. (0.00000) RY*(19) O 7 s( 0.00%)p 1.00( 0.09%)d99.99( 99.90%) f 0.02( 0.00%) 234. (0.00000) RY*(20) O 7 s( 0.00%)p 1.00( 0.30%)d 1.73( 0.51%) f99.99( 99.19%) 235. (0.00000) RY*(21) O 7 s( 0.00%)p 1.00( 0.21%)d 1.76( 0.38%) f99.99( 99.41%) 236. (0.00000) RY*(22) O 7 s( 0.00%)p 1.00( 0.07%)d 2.20( 0.14%) f99.99( 99.79%) 237. (0.00000) RY*(23) O 7 s( 0.00%)p 1.00( 0.18%)d 1.74( 0.31%) f99.99( 99.51%) 238. (0.00000) RY*(24) O 7 s( 0.00%)p 1.00( 0.31%)d 2.80( 0.86%) f99.99( 98.83%) 239. (0.00000) RY*(25) O 7 s( 0.00%)p 1.00( 0.29%)d 0.13( 0.04%) f99.99( 99.67%) 240. (0.00000) RY*(26) O 7 s( 0.04%)p17.43( 0.71%)d70.85( 2.88%) f99.99( 96.37%) 241. (0.00119) RY*( 1) O 8 s( 69.07%)p 0.15( 10.59%)d 0.29( 20.19%) f 0.00( 0.16%) 0.0000 0.0146 0.8306 0.0247 0.0022 0.0390 0.1414 -0.2315 0.0225 0.0817 -0.1337 0.0133 -0.0237 -0.0709 -0.3005 -0.0178 -0.1762 0.0028 -0.1017 0.0016 -0.1735 -0.0103 0.1990 0.0055 0.0186 0.0100 0.0057 -0.0120 -0.0207 -0.0000 -0.0228 242. (0.00090) RY*( 2) O 8 s( 0.00%)p 1.00( 95.68%)d 0.04( 3.96%) f 0.00( 0.35%) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0024 -0.4852 0.0614 0.0042 0.8404 -0.1063 0.0000 0.0000 -0.0000 -0.0426 -0.0861 0.0039 0.0257 -0.0067 -0.0446 0.0738 0.1492 0.0000 -0.0000 0.0000 0.0048 -0.0083 -0.0213 0.0123 -0.0534 0.0000 243. (0.00022) RY*( 3) O 8 s( 9.81%)p 6.95( 68.15%)d 2.15( 21.11%) f 0.10( 0.94%) -0.0000 -0.0253 0.3116 -0.0125 0.0140 -0.0338 -0.5368 -0.1132 -0.0195 -0.3099 -0.0653 -0.0176 -0.5250 0.0521 0.3105 -0.0118 0.2263 0.0640 0.1306 0.0370 0.1792 -0.0068 -0.0924 0.0115 -0.0153 -0.0416 -0.0240 0.0123 0.0213 0.0000 0.0788 244. (0.00009) RY*( 4) O 8 s( 5.53%)p13.88( 76.77%)d 3.08( 17.03%) f 0.12( 0.66%) 245. (0.00001) RY*( 5) O 8 s( 0.57%)p98.72( 56.33%)d69.50( 39.66%) f 6.02( 3.44%) 246. (0.00001) RY*( 6) O 8 s( 0.61%)p 8.94( 5.41%)d99.99( 92.54%) f 2.39( 1.45%) 247. (0.00000) RY*( 7) O 8 s( 2.62%)p37.12( 97.30%)d 0.03( 0.08%) f 0.00( 0.00%) 248. (0.00001) RY*( 8) O 8 s( 97.82%)p 0.02( 1.97%)d 0.00( 0.21%) f 0.00( 0.00%) 249. (0.00000) RY*( 9) O 8 s( 0.95%)p99.99( 97.43%)d 1.68( 1.59%) f 0.03( 0.03%) 250. (0.00000) RY*(10) O 8 s( 11.06%)p 5.53( 61.15%)d 2.50( 27.68%) f 0.01( 0.11%) 251. (0.00000) RY*(11) O 8 s( 0.02%)p38.80( 0.88%)d99.99( 99.10%) f 0.11( 0.00%) 252. (0.00001) RY*(12) O 8 s( 0.99%)p 6.94( 6.86%)d93.28( 92.15%) f 0.00( 0.00%) 253. (0.00000) RY*(13) O 8 s( 0.03%)p69.78( 2.41%)d99.99( 97.54%) f 0.23( 0.01%) 254. (0.00000) RY*(14) O 8 s( 0.29%)p 6.98( 2.03%)d99.99( 97.68%) f 0.00( 0.00%) 255. (0.00000) RY*(15) O 8 s( 0.01%)p86.53( 0.97%)d99.99( 99.02%) f 0.26( 0.00%) 256. (0.00000) RY*(16) O 8 s( 99.89%)p 0.00( 0.08%)d 0.00( 0.04%) f 0.00( 0.00%) 257. (0.00000) RY*(17) O 8 s( 0.01%)p 1.00( 2.28%)d42.87( 97.71%) f 0.00( 0.00%) 258. (0.00000) RY*(18) O 8 s( 0.80%)p16.88( 13.48%)d99.99( 85.72%) f 0.00( 0.00%) 259. (0.00000) RY*(19) O 8 s( 0.00%)p 1.00( 0.09%)d99.99( 99.90%) f 0.02( 0.00%) 260. (0.00000) RY*(20) O 8 s( 0.00%)p 1.00( 0.30%)d 1.73( 0.51%) f99.99( 99.19%) 261. (0.00000) RY*(21) O 8 s( 0.00%)p 1.00( 0.21%)d 1.76( 0.38%) f99.99( 99.41%) 262. (0.00000) RY*(22) O 8 s( 0.00%)p 1.00( 0.07%)d 2.20( 0.14%) f99.99( 99.79%) 263. (0.00000) RY*(23) O 8 s( 0.00%)p 1.00( 0.18%)d 1.74( 0.31%) f99.99( 99.51%) 264. (0.00000) RY*(24) O 8 s( 0.00%)p 1.00( 0.31%)d 2.80( 0.86%) f99.99( 98.83%) 265. (0.00000) RY*(25) O 8 s( 0.00%)p 1.00( 0.29%)d 0.13( 0.04%) f99.99( 99.67%) 266. (0.00000) RY*(26) O 8 s( 0.04%)p17.43( 0.71%)d70.85( 2.88%) f99.99( 96.37%) 267. (0.02311) BD*( 1)Cr 1 - C 2 ( 75.14%) 0.8669*Cr 1 s( 26.37%)p 1.89( 49.76%)d 0.90( 23.85%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 -0.0000 -0.0009 0.5135 0.0022 0.0019 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0001 0.6675 -0.0034 0.0002 0.0000 0.0006 -0.2281 0.0024 -0.0085 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.3469 -0.0391 0.0014 -0.0034 -0.3129 -0.0354 0.0010 -0.0026 -0.1318 -0.0105 0.0003 -0.0015 0.0065 0.0023 -0.0000 0.0000 0.0080 -0.0019 0.0059 0.0018 -0.0000 -0.0000 0.0000 -0.0000 -0.0033 -0.0025 0.0002 -0.0000 0.0016 -0.0002 0.0000 0.0000 0.0003 0.0010 0.0000 ( 24.86%) -0.4986* C 2 s( 66.47%)p 0.50( 33.50%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0001 0.8137 0.0510 0.0000 -0.0004 0.0000 0.0000 0.0000 -0.5564 0.0270 0.0084 0.1567 -0.0035 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0019 -0.0060 0.0019 -0.0108 0.0026 -0.0033 -0.0044 0.0000 0.0029 -0.0064 0.0000 0.0000 0.0092 268. (0.02311) BD*( 1)Cr 1 - C 4 ( 75.14%) 0.8669*Cr 1 s( 26.37%)p 1.89( 49.76%)d 0.90( 23.85%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 -0.0000 -0.0009 0.5135 0.0022 0.0019 0.0000 -0.0001 0.5781 -0.0029 0.0002 -0.0000 0.0000 -0.3337 0.0017 -0.0001 0.0000 0.0006 -0.2281 0.0024 -0.0085 -0.2710 -0.0307 0.0009 -0.0022 -0.3004 -0.0339 0.0013 -0.0030 0.1734 0.0195 -0.0007 0.0017 0.1564 0.0177 -0.0005 0.0013 -0.1318 -0.0105 0.0003 -0.0015 0.0065 0.0023 0.0069 -0.0016 -0.0040 0.0009 -0.0030 -0.0009 0.0051 0.0016 0.0000 0.0000 -0.0033 -0.0025 0.0002 0.0014 -0.0008 0.0001 -0.0002 0.0000 0.0003 -0.0005 -0.0009 ( 24.86%) -0.4986* C 4 s( 66.47%)p 0.50( 33.50%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0001 0.8137 0.0510 0.0000 -0.0004 -0.4819 0.0234 0.0073 0.2782 -0.0135 -0.0042 0.1567 -0.0035 -0.0053 0.0016 -0.0093 0.0017 -0.0052 -0.0010 0.0030 -0.0009 0.0054 0.0026 -0.0033 -0.0044 0.0025 -0.0015 0.0032 -0.0055 -0.0000 0.0092 269. (0.03927) BD*( 1)Cr 1 - O 5 ( 69.07%) 0.8311*Cr 1 s( 8.03%)p 0.10( 0.84%)d11.33( 91.03%) f 0.01( 0.08%)g 0.00( 0.01%) -0.0000 0.0000 0.0001 -0.2832 -0.0072 0.0092 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0003 -0.0914 -0.0080 -0.0018 -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 -0.9519 0.0631 -0.0124 0.0073 -0.0267 -0.0103 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0005 0.0003 -0.0106 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 ( 30.93%) -0.5562* O 5 s( 23.98%)p 3.16( 75.89%)d 0.00( 0.12%) f 0.00( 0.00%) -0.0000 -0.4897 -0.0071 0.0017 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8711 0.0082 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0344 -0.0025 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 270. (0.02642) BD*( 2)Cr 1 - O 5 ( 78.81%) 0.8878*Cr 1 s( 0.00%)p 1.00( 29.86%)d 2.34( 69.81%) f 0.01( 0.31%)g 0.00( 0.01%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0006 0.5463 0.0120 0.0078 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 0.7798 0.0162 -0.0090 -0.0198 0.2969 0.0304 0.0088 -0.0053 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0557 -0.0041 -0.0047 0.0023 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0117 0.0015 -0.0000 -0.0000 0.0000 0.0004 -0.0000 ( 21.19%) -0.4603* O 5 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0056 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0359 0.0016 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0003 0.0000 0.0000 0.0000 271. (0.02642) BD*( 3)Cr 1 - O 5 ( 78.81%) 0.8878*Cr 1 s( 0.00%)p 1.00( 29.86%)d 2.34( 69.81%) f 0.01( 0.31%)g 0.00( 0.01%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0006 0.5463 0.0120 0.0078 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.2969 0.0304 0.0088 -0.0053 0.7798 0.0162 -0.0090 -0.0198 -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 0.0557 -0.0041 0.0000 -0.0000 0.0000 0.0000 -0.0047 0.0023 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0117 0.0000 -0.0000 0.0015 0.0000 -0.0000 0.0000 -0.0004 ( 21.19%) -0.4603* O 5 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0056 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0019 0.0000 -0.0359 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.0000 0.0000 -0.0003 0.0000 0.0000 272. (0.02311) BD*( 1)Cr 1 - C 6 ( 75.14%) 0.8669*Cr 1 s( 26.37%)p 1.89( 49.76%)d 0.90( 23.85%) f 0.00( 0.02%)g 0.00( 0.00%) 0.0000 -0.0000 -0.0009 0.5135 0.0022 0.0019 -0.0000 0.0001 -0.5781 0.0029 -0.0002 -0.0000 0.0000 -0.3337 0.0017 -0.0001 0.0000 0.0006 -0.2281 0.0024 -0.0085 0.2710 0.0307 -0.0009 0.0022 0.3004 0.0339 -0.0013 0.0030 0.1734 0.0195 -0.0007 0.0017 0.1564 0.0177 -0.0005 0.0013 -0.1318 -0.0105 0.0003 -0.0015 0.0065 0.0023 -0.0069 0.0016 -0.0040 0.0009 -0.0030 -0.0009 -0.0051 -0.0016 0.0000 -0.0000 -0.0033 -0.0025 0.0002 -0.0014 -0.0008 0.0001 0.0002 -0.0000 0.0003 -0.0005 0.0009 ( 24.86%) -0.4986* C 6 s( 66.47%)p 0.50( 33.50%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0001 0.8137 0.0510 0.0000 -0.0004 0.4819 -0.0234 -0.0073 0.2782 -0.0135 -0.0042 0.1567 -0.0035 -0.0053 -0.0016 0.0093 -0.0017 0.0052 -0.0010 0.0030 -0.0009 0.0054 0.0026 -0.0033 -0.0044 -0.0025 -0.0015 0.0032 0.0055 0.0000 0.0092 273. (0.00639) BD*( 1) C 2 - O 3 ( 69.63%) 0.8345* C 2 s( 35.97%)p 1.78( 63.91%)d 0.00( 0.10%) f 0.00( 0.02%) -0.0001 0.5748 -0.1711 0.0004 0.0014 0.0000 0.0000 0.0000 0.7599 0.0640 -0.0038 -0.2390 -0.0190 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0122 0.0081 -0.0199 0.0149 -0.0089 0.0072 0.0051 0.0000 -0.0054 0.0072 0.0000 0.0000 -0.0109 ( 30.37%) -0.5511* O 3 s( 48.36%)p 1.05( 50.89%)d 0.02( 0.73%) f 0.00( 0.02%) 0.0000 0.6954 -0.0049 0.0020 0.0002 0.0000 0.0000 0.0000 -0.6956 0.0126 0.0049 0.1574 -0.0033 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0356 -0.0009 -0.0699 -0.0016 -0.0343 -0.0008 -0.0051 0.0000 0.0061 -0.0070 0.0000 0.0000 0.0112 274. (0.16081) BD*( 2) C 2 - O 3 ( 76.38%) 0.8739* C 2 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0029 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0485 0.0021 -0.0137 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.0000 0.0000 0.0028 0.0061 0.0000 ( 23.62%) -0.4860* O 3 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.52%) f 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9973 -0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0698 0.0011 0.0185 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 0.0000 0.0000 -0.0063 -0.0146 0.0000 275. (0.02075) BD*( 3) C 2 - O 3 ( 73.54%) 0.8576* C 2 s( 0.02%)p99.99( 99.76%)d11.25( 0.22%) f 0.19( 0.00%) -0.0000 0.0139 -0.0003 -0.0010 0.0001 0.0000 0.0000 0.0000 0.2895 0.0044 0.0016 0.9558 -0.0079 0.0082 0.0000 0.0000 0.0000 0.0000 0.0394 0.0025 -0.0120 0.0008 -0.0216 -0.0019 0.0036 0.0000 0.0035 0.0032 0.0000 0.0000 0.0012 ( 26.46%) -0.5144* O 3 s( 0.05%)p99.99( 99.38%)d10.72( 0.54%) f 0.50( 0.03%) 0.0000 0.0225 -0.0010 -0.0002 0.0001 0.0000 0.0000 0.0000 0.2415 0.0003 -0.0001 0.9672 -0.0013 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0650 0.0007 0.0168 -0.0004 0.0307 -0.0002 -0.0059 0.0000 -0.0101 -0.0101 0.0000 0.0000 -0.0036 276. (0.00639) BD*( 1) C 4 - O 7 ( 69.63%) 0.8345* C 4 s( 35.97%)p 1.78( 63.91%)d 0.00( 0.10%) f 0.00( 0.02%) -0.0001 0.5748 -0.1711 0.0004 0.0014 0.6581 0.0554 -0.0033 -0.3800 -0.0320 0.0019 -0.2390 -0.0190 0.0013 -0.0172 0.0129 -0.0106 0.0070 0.0061 -0.0040 0.0100 -0.0075 -0.0089 0.0072 0.0051 -0.0047 0.0027 -0.0036 0.0062 -0.0000 -0.0109 ( 30.37%) -0.5511* O 7 s( 48.36%)p 1.05( 50.89%)d 0.02( 0.73%) f 0.00( 0.02%) 0.0000 0.6954 -0.0049 0.0020 0.0002 -0.6024 0.0109 0.0043 0.3478 -0.0063 -0.0025 0.1574 -0.0033 -0.0014 -0.0605 -0.0014 -0.0308 -0.0008 0.0178 0.0005 0.0349 0.0008 -0.0343 -0.0008 -0.0051 0.0053 -0.0031 0.0035 -0.0061 0.0000 0.0112 277. (0.16081) BD*( 2) C 4 - O 7 ( 76.38%) 0.8739* C 4 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) f 0.00( 0.00%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.4993 0.0014 0.0035 0.8649 0.0025 0.0060 -0.0000 0.0000 -0.0000 0.0243 0.0010 -0.0069 -0.0008 -0.0119 -0.0014 0.0420 0.0018 0.0000 -0.0000 -0.0000 0.0011 0.0019 0.0024 0.0014 -0.0061 0.0000 ( 23.62%) -0.4860* O 7 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.52%) f 0.00( 0.03%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.4986 -0.0000 -0.0003 0.8637 -0.0000 -0.0005 -0.0000 0.0000 0.0000 -0.0349 0.0005 0.0093 -0.0001 0.0160 -0.0002 -0.0604 0.0009 0.0000 0.0000 0.0000 -0.0011 -0.0019 -0.0054 -0.0031 0.0146 -0.0000 278. (0.02075) BD*( 3) C 4 - O 7 ( 73.54%) 0.8576* C 4 s( 0.02%)p99.99( 99.76%)d11.25( 0.22%) f 0.19( 0.00%) -0.0000 0.0139 -0.0003 -0.0010 0.0001 0.2507 0.0038 0.0014 -0.1448 -0.0022 -0.0008 0.9558 -0.0079 0.0082 -0.0104 0.0007 0.0341 0.0021 -0.0197 -0.0012 0.0060 -0.0004 -0.0216 -0.0019 0.0036 0.0030 -0.0017 -0.0016 0.0028 -0.0000 0.0012 ( 26.46%) -0.5144* O 7 s( 0.05%)p99.99( 99.38%)d10.72( 0.54%) f 0.50( 0.03%) 0.0000 0.0225 -0.0010 -0.0002 0.0001 0.2092 0.0003 -0.0001 -0.1208 -0.0001 0.0000 0.9672 -0.0013 -0.0010 0.0145 -0.0004 -0.0563 0.0006 0.0325 -0.0003 -0.0084 0.0002 0.0307 -0.0002 -0.0059 -0.0088 0.0051 0.0050 -0.0087 0.0000 -0.0036 279. (0.00639) BD*( 1) C 6 - O 8 ( 69.63%) 0.8345* C 6 s( 35.97%)p 1.78( 63.91%)d 0.00( 0.10%) f 0.00( 0.02%) -0.0001 0.5748 -0.1711 0.0004 0.0014 -0.6581 -0.0554 0.0033 -0.3800 -0.0320 0.0019 -0.2390 -0.0190 0.0013 0.0172 -0.0129 0.0106 -0.0070 0.0061 -0.0040 0.0100 -0.0075 -0.0089 0.0072 0.0051 0.0047 0.0027 -0.0036 -0.0062 0.0000 -0.0109 ( 30.37%) -0.5511* O 8 s( 48.36%)p 1.05( 50.89%)d 0.02( 0.73%) f 0.00( 0.02%) 0.0000 0.6954 -0.0049 0.0020 0.0002 0.6024 -0.0109 -0.0043 0.3478 -0.0063 -0.0025 0.1574 -0.0033 -0.0014 0.0605 0.0014 0.0308 0.0008 0.0178 0.0005 0.0349 0.0008 -0.0343 -0.0008 -0.0051 -0.0053 -0.0031 0.0035 0.0061 -0.0000 0.0112 280. (0.16081) BD*( 2) C 6 - O 8 ( 76.38%) 0.8739* C 6 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) f 0.00( 0.00%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.4993 -0.0014 -0.0035 0.8649 0.0025 0.0060 0.0000 0.0000 -0.0000 -0.0243 -0.0010 0.0069 0.0008 -0.0119 -0.0014 0.0420 0.0018 0.0000 -0.0000 -0.0000 -0.0011 0.0019 0.0024 -0.0014 0.0061 0.0000 ( 23.62%) -0.4860* O 8 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.52%) f 0.00( 0.03%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.4986 0.0000 0.0003 0.8637 -0.0000 -0.0005 -0.0000 0.0000 0.0000 0.0349 -0.0005 -0.0093 0.0001 0.0160 -0.0002 -0.0604 0.0009 0.0000 0.0000 0.0000 0.0011 -0.0019 -0.0054 0.0031 -0.0146 -0.0000 281. (0.02075) BD*( 3) C 6 - O 8 ( 73.54%) 0.8576* C 6 s( 0.02%)p99.99( 99.76%)d11.25( 0.22%) f 0.19( 0.00%) -0.0000 0.0139 -0.0003 -0.0010 0.0001 -0.2507 -0.0038 -0.0014 -0.1448 -0.0022 -0.0008 0.9558 -0.0079 0.0082 0.0104 -0.0007 -0.0341 -0.0021 -0.0197 -0.0012 0.0060 -0.0004 -0.0216 -0.0019 0.0036 -0.0030 -0.0017 -0.0016 -0.0028 0.0000 0.0012 ( 26.46%) -0.5144* O 8 s( 0.05%)p99.99( 99.38%)d10.72( 0.54%) f 0.50( 0.03%) 0.0000 0.0225 -0.0010 -0.0002 0.0001 -0.2092 -0.0003 0.0001 -0.1208 -0.0001 0.0000 0.9672 -0.0013 -0.0010 -0.0145 0.0004 0.0563 -0.0006 0.0325 -0.0003 -0.0084 0.0002 0.0307 -0.0002 -0.0059 0.0088 0.0051 0.0050 0.0087 0.0000 -0.0036 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)Cr 1 - C 2 111.3 90.0 109.4 90.0 1.9 74.2 270.0 5.4 2. BD ( 1)Cr 1 - C 4 111.3 330.0 109.4 330.0 1.9 74.2 150.0 5.4 4. BD ( 2)Cr 1 - O 5 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 5. BD ( 3)Cr 1 - O 5 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 6. BD ( 1)Cr 1 - C 6 111.3 210.0 109.4 210.0 1.9 74.2 30.0 5.4 7. BD ( 1) C 2 - O 3 105.3 90.0 107.4 90.0 2.1 77.3 270.0 2.6 8. BD ( 2) C 2 - O 3 105.3 90.0 90.0 0.0 90.0 90.0 0.0 90.0 9. BD ( 3) C 2 - O 3 105.3 90.0 17.2 90.0 88.1 14.1 90.0 88.7 10. BD ( 1) C 4 - O 7 105.3 330.0 107.4 330.0 2.1 77.3 150.0 2.6 11. BD ( 2) C 4 - O 7 105.3 330.0 90.0 60.0 90.0 90.0 60.0 90.0 12. BD ( 3) C 4 - O 7 105.3 330.0 17.2 330.0 88.1 14.1 330.0 88.7 13. BD ( 1) C 6 - O 8 105.3 210.0 107.4 210.0 2.1 77.3 30.0 2.6 14. BD ( 2) C 6 - O 8 105.3 210.0 90.0 120.0 90.0 90.0 120.0 90.0 15. BD ( 3) C 6 - O 8 105.3 210.0 17.2 210.0 88.1 14.1 210.0 88.7 34. LP*( 3)Cr 1 -- -- 0.0 0.0 -- -- -- -- 35. LP ( 1) O 3 -- -- 105.4 90.0 -- -- -- -- 37. LP ( 1) O 7 -- -- 105.4 330.0 -- -- -- -- 38. LP ( 1) O 8 -- -- 105.4 210.0 -- -- -- -- 274. BD*( 2) C 2 - O 3 105.3 90.0 90.0 0.0 90.0 90.0 0.0 90.0 277. BD*( 2) C 4 - O 7 105.3 330.0 90.0 60.0 90.0 90.0 60.0 90.0 280. BD*( 2) C 6 - O 8 105.3 210.0 90.0 120.0 90.0 90.0 120.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 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)Cr 1 - C 2 /111. RY*( 1) O 3 1.87 1.89 0.054 1. BD ( 1)Cr 1 - C 2 /269. BD*( 1)Cr 1 - O 5 2.92 0.79 0.043 1. BD ( 1)Cr 1 - C 2 /270. BD*( 2)Cr 1 - O 5 6.42 0.80 0.064 1. BD ( 1)Cr 1 - C 2 /273. BD*( 1) C 2 - O 3 1.78 1.48 0.046 1. BD ( 1)Cr 1 - C 2 /277. BD*( 2) C 4 - O 7 0.72 0.72 0.021 1. BD ( 1)Cr 1 - C 2 /280. BD*( 2) C 6 - O 8 0.72 0.72 0.021 2. BD ( 1)Cr 1 - C 4 /215. RY*( 1) O 7 1.87 1.89 0.054 2. BD ( 1)Cr 1 - C 4 /269. BD*( 1)Cr 1 - O 5 2.92 0.79 0.043 2. BD ( 1)Cr 1 - C 4 /270. BD*( 2)Cr 1 - O 5 1.60 0.80 0.032 2. BD ( 1)Cr 1 - C 4 /271. BD*( 3)Cr 1 - O 5 4.81 0.80 0.056 2. BD ( 1)Cr 1 - C 4 /274. BD*( 2) C 2 - O 3 0.72 0.72 0.021 2. BD ( 1)Cr 1 - C 4 /276. BD*( 1) C 4 - O 7 1.78 1.48 0.046 2. BD ( 1)Cr 1 - C 4 /280. BD*( 2) C 6 - O 8 0.72 0.72 0.021 3. BD ( 1)Cr 1 - O 5 / 34. LP*( 3)Cr 1 20.77 1.07 0.138 3. BD ( 1)Cr 1 - O 5 / 86. RY*( 2) C 2 0.65 2.58 0.037 3. BD ( 1)Cr 1 - O 5 /138. RY*( 2) C 4 0.65 2.58 0.037 3. BD ( 1)Cr 1 - O 5 /190. RY*( 2) C 6 0.65 2.58 0.037 3. BD ( 1)Cr 1 - O 5 /267. BD*( 1)Cr 1 - C 2 2.34 1.14 0.046 3. BD ( 1)Cr 1 - O 5 /268. BD*( 1)Cr 1 - C 4 2.34 1.14 0.046 3. BD ( 1)Cr 1 - O 5 /269. BD*( 1)Cr 1 - O 5 2.53 0.95 0.044 3. BD ( 1)Cr 1 - O 5 /272. BD*( 1)Cr 1 - C 6 2.34 1.14 0.046 4. BD ( 2)Cr 1 - O 5 / 86. RY*( 2) C 2 1.07 2.15 0.043 4. BD ( 2)Cr 1 - O 5 /267. BD*( 1)Cr 1 - C 2 7.03 0.71 0.064 4. BD ( 2)Cr 1 - O 5 /268. BD*( 1)Cr 1 - C 4 1.76 0.71 0.032 4. BD ( 2)Cr 1 - O 5 /270. BD*( 2)Cr 1 - O 5 0.98 0.53 0.021 4. BD ( 2)Cr 1 - O 5 /272. BD*( 1)Cr 1 - C 6 1.76 0.71 0.032 4. BD ( 2)Cr 1 - O 5 /275. BD*( 3) C 2 - O 3 0.68 0.47 0.016 4. BD ( 2)Cr 1 - O 5 /277. BD*( 2) C 4 - O 7 1.71 0.46 0.026 4. BD ( 2)Cr 1 - O 5 /280. BD*( 2) C 6 - O 8 1.71 0.46 0.026 5. BD ( 3)Cr 1 - O 5 /138. RY*( 2) C 4 0.80 2.15 0.037 5. BD ( 3)Cr 1 - O 5 /190. RY*( 2) C 6 0.80 2.15 0.037 5. BD ( 3)Cr 1 - O 5 /268. BD*( 1)Cr 1 - C 4 5.27 0.71 0.055 5. BD ( 3)Cr 1 - O 5 /271. BD*( 3)Cr 1 - O 5 0.98 0.53 0.021 5. BD ( 3)Cr 1 - O 5 /272. BD*( 1)Cr 1 - C 6 5.27 0.71 0.055 5. BD ( 3)Cr 1 - O 5 /274. BD*( 2) C 2 - O 3 2.28 0.46 0.030 5. BD ( 3)Cr 1 - O 5 /277. BD*( 2) C 4 - O 7 0.57 0.46 0.015 5. BD ( 3)Cr 1 - O 5 /278. BD*( 3) C 4 - O 7 0.51 0.47 0.014 5. BD ( 3)Cr 1 - O 5 /280. BD*( 2) C 6 - O 8 0.57 0.46 0.015 5. BD ( 3)Cr 1 - O 5 /281. BD*( 3) C 6 - O 8 0.51 0.47 0.014 6. BD ( 1)Cr 1 - C 6 /241. RY*( 1) O 8 1.87 1.89 0.054 6. BD ( 1)Cr 1 - C 6 /269. BD*( 1)Cr 1 - O 5 2.92 0.79 0.043 6. BD ( 1)Cr 1 - C 6 /270. BD*( 2)Cr 1 - O 5 1.60 0.80 0.032 6. BD ( 1)Cr 1 - C 6 /271. BD*( 3)Cr 1 - O 5 4.81 0.80 0.056 6. BD ( 1)Cr 1 - C 6 /274. BD*( 2) C 2 - O 3 0.72 0.72 0.021 6. BD ( 1)Cr 1 - C 6 /277. BD*( 2) C 4 - O 7 0.72 0.72 0.021 6. BD ( 1)Cr 1 - C 6 /279. BD*( 1) C 6 - O 8 1.78 1.48 0.046 7. BD ( 1) C 2 - O 3 / 85. RY*( 1) C 2 1.29 2.26 0.048 9. BD ( 3) C 2 - O 3 / 34. LP*( 3)Cr 1 0.60 0.82 0.020 9. BD ( 3) C 2 - O 3 /269. BD*( 1)Cr 1 - O 5 0.78 0.69 0.021 9. BD ( 3) C 2 - O 3 /270. BD*( 2)Cr 1 - O 5 0.52 0.71 0.017 10. BD ( 1) C 4 - O 7 /137. RY*( 1) C 4 1.29 2.26 0.048 12. BD ( 3) C 4 - O 7 / 34. LP*( 3)Cr 1 0.60 0.82 0.020 12. BD ( 3) C 4 - O 7 /269. BD*( 1)Cr 1 - O 5 0.78 0.69 0.021 13. BD ( 1) C 6 - O 8 /189. RY*( 1) C 6 1.29 2.26 0.048 15. BD ( 3) C 6 - O 8 / 34. LP*( 3)Cr 1 0.60 0.82 0.020 15. BD ( 3) C 6 - O 8 /269. BD*( 1)Cr 1 - O 5 0.78 0.69 0.021 16. CR ( 1)Cr 1 /269. BD*( 1)Cr 1 - O 5 0.60 211.95 0.321 17. CR ( 2)Cr 1 /269. BD*( 1)Cr 1 - O 5 1.16 30.00 0.168 18. CR ( 3)Cr 1 / 34. LP*( 3)Cr 1 1.23 4.32 0.067 18. CR ( 3)Cr 1 / 85. RY*( 1) C 2 1.24 4.91 0.070 18. CR ( 3)Cr 1 /137. RY*( 1) C 4 1.24 4.91 0.070 18. CR ( 3)Cr 1 /189. RY*( 1) C 6 1.24 4.91 0.070 18. CR ( 3)Cr 1 /269. BD*( 1)Cr 1 - O 5 11.56 4.20 0.198 18. CR ( 3)Cr 1 /273. BD*( 1) C 2 - O 3 4.30 4.89 0.130 18. CR ( 3)Cr 1 /276. BD*( 1) C 4 - O 7 4.30 4.89 0.130 18. CR ( 3)Cr 1 /279. BD*( 1) C 6 - O 8 4.30 4.89 0.130 20. CR ( 5)Cr 1 /268. BD*( 1)Cr 1 - C 4 0.51 2.34 0.031 20. CR ( 5)Cr 1 /272. BD*( 1)Cr 1 - C 6 0.51 2.34 0.031 20. CR ( 5)Cr 1 /274. BD*( 2) C 2 - O 3 0.55 2.08 0.031 20. CR ( 5)Cr 1 /276. BD*( 1) C 4 - O 7 1.16 2.84 0.051 20. CR ( 5)Cr 1 /279. BD*( 1) C 6 - O 8 1.16 2.84 0.051 22. CR ( 7)Cr 1 /267. BD*( 1)Cr 1 - C 2 0.68 2.34 0.036 22. CR ( 7)Cr 1 /273. BD*( 1) C 2 - O 3 1.54 2.84 0.059 24. CR ( 9)Cr 1 / 34. LP*( 3)Cr 1 0.94 2.29 0.043 24. CR ( 9)Cr 1 /269. BD*( 1)Cr 1 - O 5 21.48 2.16 0.193 25. CR ( 1) C 2 /113. RY*( 3) O 3 1.02 11.52 0.097 25. CR ( 1) C 2 /273. BD*( 1) C 2 - O 3 0.63 11.34 0.075 26. CR ( 1) O 3 / 85. RY*( 1) C 2 6.86 20.27 0.334 27. CR ( 1) C 4 /217. RY*( 3) O 7 1.02 11.52 0.097 27. CR ( 1) C 4 /276. BD*( 1) C 4 - O 7 0.63 11.34 0.075 28. CR ( 1) O 5 / 34. LP*( 3)Cr 1 22.94 19.53 0.620 28. CR ( 1) O 5 / 39. RY*( 1)Cr 1 0.64 20.12 0.101 29. CR ( 1) C 6 /243. RY*( 3) O 8 1.02 11.52 0.097 29. CR ( 1) C 6 /279. BD*( 1) C 6 - O 8 0.63 11.34 0.075 30. CR ( 1) O 7 /137. RY*( 1) C 4 6.86 20.27 0.334 31. CR ( 1) O 8 /189. RY*( 1) C 6 6.86 20.27 0.334 32. LP ( 1)Cr 1 / 41. RY*( 3)Cr 1 0.61 0.89 0.022 32. LP ( 1)Cr 1 / 89. RY*( 5) C 2 1.19 1.57 0.041 32. LP ( 1)Cr 1 /138. RY*( 2) C 4 1.76 2.01 0.057 32. LP ( 1)Cr 1 /163. RY*( 1) O 5 2.49 1.08 0.049 32. LP ( 1)Cr 1 /190. RY*( 2) C 6 1.76 2.01 0.057 32. LP ( 1)Cr 1 /271. BD*( 3)Cr 1 - O 5 1.07 0.40 0.020 32. LP ( 1)Cr 1 /274. BD*( 2) C 2 - O 3 33.41 0.32 0.094 32. LP ( 1)Cr 1 /277. BD*( 2) C 4 - O 7 8.35 0.32 0.047 32. LP ( 1)Cr 1 /278. BD*( 3) C 4 - O 7 3.33 0.33 0.031 32. LP ( 1)Cr 1 /280. BD*( 2) C 6 - O 8 8.35 0.32 0.047 32. LP ( 1)Cr 1 /281. BD*( 3) C 6 - O 8 3.33 0.33 0.031 33. LP ( 2)Cr 1 / 40. RY*( 2)Cr 1 0.61 0.89 0.022 33. LP ( 2)Cr 1 / 86. RY*( 2) C 2 2.34 2.01 0.065 33. LP ( 2)Cr 1 /138. RY*( 2) C 4 0.59 2.01 0.033 33. LP ( 2)Cr 1 /141. RY*( 5) C 4 0.90 1.57 0.036 33. LP ( 2)Cr 1 /164. RY*( 2) O 5 2.49 1.08 0.049 33. LP ( 2)Cr 1 /190. RY*( 2) C 6 0.59 2.01 0.033 33. LP ( 2)Cr 1 /193. RY*( 5) C 6 0.90 1.57 0.036 33. LP ( 2)Cr 1 /267. BD*( 1)Cr 1 - C 2 0.63 0.58 0.018 33. LP ( 2)Cr 1 /270. BD*( 2)Cr 1 - O 5 1.07 0.40 0.020 33. LP ( 2)Cr 1 /275. BD*( 3) C 2 - O 3 4.44 0.33 0.036 33. LP ( 2)Cr 1 /277. BD*( 2) C 4 - O 7 25.06 0.32 0.082 33. LP ( 2)Cr 1 /278. BD*( 3) C 4 - O 7 1.11 0.33 0.018 33. LP ( 2)Cr 1 /280. BD*( 2) C 6 - O 8 25.06 0.32 0.082 33. LP ( 2)Cr 1 /281. BD*( 3) C 6 - O 8 1.11 0.33 0.018 34. LP*( 3)Cr 1 / 39. RY*( 1)Cr 1 5.94 0.59 0.198 34. LP*( 3)Cr 1 / 60. RY*( 22)Cr 1 3.58 1.20 0.220 34. LP*( 3)Cr 1 /170. RY*( 8) O 5 2.20 3.80 0.307 34. LP*( 3)Cr 1 /267. BD*( 1)Cr 1 - C 2 2.85 0.07 0.043 34. LP*( 3)Cr 1 /268. BD*( 1)Cr 1 - C 4 2.85 0.07 0.043 34. LP*( 3)Cr 1 /272. BD*( 1)Cr 1 - C 6 2.85 0.07 0.043 35. LP ( 1) O 3 / 85. RY*( 1) C 2 17.28 1.72 0.154 35. LP ( 1) O 3 / 94. RY*( 10) C 2 0.68 2.87 0.040 35. LP ( 1) O 3 /267. BD*( 1)Cr 1 - C 2 1.49 1.20 0.038 36. LP ( 1) O 5 / 34. LP*( 3)Cr 1 128.21 1.19 0.349 36. LP ( 1) O 5 / 39. RY*( 1)Cr 1 3.08 1.79 0.069 36. LP ( 1) O 5 / 60. RY*( 22)Cr 1 1.93 2.39 0.063 36. LP ( 1) O 5 /170. RY*( 8) O 5 1.68 5.00 0.085 36. LP ( 1) O 5 /269. BD*( 1)Cr 1 - O 5 2.22 1.07 0.045 37. LP ( 1) O 7 /137. RY*( 1) C 4 17.28 1.72 0.154 37. LP ( 1) O 7 /152. RY*( 16) C 4 0.61 3.48 0.041 37. LP ( 1) O 7 /268. BD*( 1)Cr 1 - C 4 1.49 1.20 0.038 38. LP ( 1) O 8 /189. RY*( 1) C 6 17.28 1.72 0.154 38. LP ( 1) O 8 /204. RY*( 16) C 6 0.61 3.48 0.041 38. LP ( 1) O 8 /272. BD*( 1)Cr 1 - C 6 1.49 1.20 0.038 274. BD*( 2) C 2 - O 3 / 87. RY*( 3) C 2 1.82 2.29 0.202 274. BD*( 2) C 2 - O 3 /112. RY*( 2) O 3 1.10 0.96 0.102 274. BD*( 2) C 2 - O 3 /271. BD*( 3)Cr 1 - O 5 1.87 0.08 0.036 277. BD*( 2) C 4 - O 7 /139. RY*( 3) C 4 1.82 2.29 0.202 277. BD*( 2) C 4 - O 7 /216. RY*( 2) O 7 1.10 0.96 0.102 277. BD*( 2) C 4 - O 7 /270. BD*( 2)Cr 1 - O 5 1.41 0.08 0.031 280. BD*( 2) C 6 - O 8 /191. RY*( 3) C 6 1.82 2.29 0.202 280. BD*( 2) C 6 - O 8 /242. RY*( 2) O 8 1.10 0.96 0.102 280. BD*( 2) C 6 - O 8 /270. BD*( 2)Cr 1 - O 5 1.41 0.08 0.031 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3O4Cr) 1. BD ( 1)Cr 1 - C 2 1.96854 -0.66733 270(g),269(g),111(v),273(g) 277(v),280(v) 2. BD ( 1)Cr 1 - C 4 1.96854 -0.66733 271(g),269(g),215(v),276(g) 270(g),274(v),280(v) 3. BD ( 1)Cr 1 - O 5 1.98277 -0.82760 34(g),269(g),267(g),268(g) 272(g),86(v),138(v),190(v) 4. BD ( 2)Cr 1 - O 5 1.95629 -0.39938 267(g),277(v),280(v),268(g) 272(g),86(v),270(g),275(v) 5. BD ( 3)Cr 1 - O 5 1.95629 -0.39938 268(g),272(g),274(v),271(g) 138(v),190(v),277(v),280(v) 278(v),281(v) 6. BD ( 1)Cr 1 - C 6 1.96854 -0.66733 271(g),269(g),241(v),279(g) 270(g),274(v),277(v) 7. BD ( 1) C 2 - O 3 1.99922 -1.42698 85(g) 8. BD ( 2) C 2 - O 3 1.99891 -0.57194 9. BD ( 3) C 2 - O 3 1.99330 -0.57086 269(v),34(v),270(v) 10. BD ( 1) C 4 - O 7 1.99922 -1.42698 137(g) 11. BD ( 2) C 4 - O 7 1.99891 -0.57194 12. BD ( 3) C 4 - O 7 1.99330 -0.57086 269(v),34(v) 13. BD ( 1) C 6 - O 8 1.99922 -1.42698 189(g) 14. BD ( 2) C 6 - O 8 1.99891 -0.57194 15. BD ( 3) C 6 - O 8 1.99330 -0.57086 269(v),34(v) 16. CR ( 1)Cr 1 2.00000 -211.82910 269(g) 17. CR ( 2)Cr 1 1.99999 -29.87741 269(g) 18. CR ( 3)Cr 1 1.98925 -4.07828 269(g),273(v),276(v),279(v) 34(g),85(v),137(v),189(v) 19. CR ( 4)Cr 1 2.00000 -21.54104 20. CR ( 5)Cr 1 1.99629 -2.02697 276(v),279(v),274(v),268(g) 272(g) 21. CR ( 6)Cr 1 2.00000 -21.54104 22. CR ( 7)Cr 1 1.99629 -2.02697 273(v),267(g) 23. CR ( 8)Cr 1 2.00000 -21.56325 24. CR ( 9)Cr 1 1.97897 -2.04116 269(g),34(g) 25. CR ( 1) C 2 1.99947 -10.53271 113(v),273(g) 26. CR ( 1) O 3 1.99975 -19.43888 85(v) 27. CR ( 1) C 4 1.99947 -10.53271 217(v),276(g) 28. CR ( 1) O 5 1.99988 -19.28389 34(v),39(v) 29. CR ( 1) C 6 1.99947 -10.53271 243(v),279(g) 30. CR ( 1) O 7 1.99975 -19.43888 137(v) 31. CR ( 1) O 8 1.99975 -19.43888 189(v) 32. LP ( 1)Cr 1 1.75128 -0.26249 274(v),277(v),280(v),278(v) 281(v),163(v),138(v),190(v) 89(v),271(g),41(g) 33. LP ( 2)Cr 1 1.75128 -0.26249 277(v),280(v),275(v),164(v) 86(v),278(v),281(v),270(g) 141(v),193(v),267(g),40(g) 138(v),190(v) 34. LP*( 3)Cr 1 0.14162 0.24660 269(g),39(g),60(g),267(g) 268(g),272(g),170(v),275(v) 278(v),281(v) 35. LP ( 1) O 3 1.98356 -0.89040 85(v),267(v),94(v) 36. LP ( 1) O 5 1.86013 -0.94653 34(v),39(v),269(g),60(v) 170(g) 37. LP ( 1) O 7 1.98356 -0.89040 137(v),268(v),152(v) 38. LP ( 1) O 8 1.98356 -0.89040 189(v),272(v),204(v) 39. RY*( 1)Cr 1 0.00088 0.83889 40. RY*( 2)Cr 1 0.00063 0.62802 41. RY*( 3)Cr 1 0.00063 0.62802 42. RY*( 4)Cr 1 0.00030 1.24526 43. RY*( 5)Cr 1 0.00030 1.24526 44. RY*( 6)Cr 1 0.00019 2.22768 45. RY*( 7)Cr 1 0.00013 1.93448 46. RY*( 8)Cr 1 0.00007 1.45424 47. RY*( 9)Cr 1 0.00006 1.56288 48. RY*( 10)Cr 1 0.00007 2.26288 49. RY*( 11)Cr 1 0.00007 2.01968 50. RY*( 12)Cr 1 0.00007 1.21104 51. RY*( 13)Cr 1 0.00004 2.31846 52. RY*( 14)Cr 1 0.00004 2.31846 53. RY*( 15)Cr 1 0.00004 1.39368 54. RY*( 16)Cr 1 0.00002 2.11436 55. RY*( 17)Cr 1 0.00000 1.04287 56. RY*( 18)Cr 1 0.00000 1.44199 57. RY*( 19)Cr 1 0.00001 0.45944 58. RY*( 20)Cr 1 0.00000 2.02875 59. RY*( 21)Cr 1 0.00001 2.49717 60. RY*( 22)Cr 1 0.00000 1.44319 61. RY*( 23)Cr 1 0.00000 2.26226 62. RY*( 24)Cr 1 0.00000 2.16341 63. RY*( 25)Cr 1 0.00000 5.19631 64. RY*( 26)Cr 1 0.00000 1.75782 65. RY*( 27)Cr 1 0.00000 4.45055 66. RY*( 28)Cr 1 0.00000 1.86498 67. RY*( 29)Cr 1 0.00000 4.65966 68. RY*( 30)Cr 1 0.00000 2.04025 69. RY*( 31)Cr 1 0.00000 5.92970 70. RY*( 32)Cr 1 0.00000 1.91884 71. RY*( 33)Cr 1 0.00000 6.46841 72. RY*( 34)Cr 1 0.00000 2.02209 73. RY*( 35)Cr 1 0.00001 6.44607 74. RY*( 36)Cr 1 0.00000 2.14613 75. RY*( 37)Cr 1 0.00000 6.43863 76. RY*( 38)Cr 1 0.00000 5.69319 77. RY*( 39)Cr 1 0.00000 5.72368 78. RY*( 40)Cr 1 0.00000 5.78194 79. RY*( 41)Cr 1 0.00000 5.68437 80. RY*( 42)Cr 1 0.00000 5.68430 81. RY*( 43)Cr 1 0.00000 5.68212 82. RY*( 44)Cr 1 0.00000 5.67655 83. RY*( 45)Cr 1 0.00000 5.66953 84. RY*( 46)Cr 1 0.00000 5.69279 85. RY*( 1) C 2 0.01547 0.83069 86. RY*( 2) C 2 0.00306 1.74928 87. RY*( 3) C 2 0.00207 2.34692 88. RY*( 4) C 2 0.00099 1.24247 89. RY*( 5) C 2 0.00083 1.30775 90. RY*( 6) C 2 0.00015 1.73371 91. RY*( 7) C 2 0.00008 1.94077 92. RY*( 8) C 2 0.00005 2.71524 93. RY*( 9) C 2 0.00002 1.05341 94. RY*( 10) C 2 0.00001 1.97623 95. RY*( 11) C 2 0.00000 2.56359 96. RY*( 12) C 2 0.00000 2.31515 97. RY*( 13) C 2 0.00000 1.68557 98. RY*( 14) C 2 0.00000 19.50648 99. RY*( 15) C 2 0.00001 2.73425 100. RY*( 16) C 2 0.00000 2.32377 101. RY*( 17) C 2 0.00000 2.41417 102. RY*( 18) C 2 0.00001 1.87371 103. RY*( 19) C 2 0.00000 2.89240 104. RY*( 20) C 2 0.00000 3.00140 105. RY*( 21) C 2 0.00000 2.72207 106. RY*( 22) C 2 0.00000 3.41405 107. RY*( 23) C 2 0.00000 3.25684 108. RY*( 24) C 2 0.00000 3.15745 109. RY*( 25) C 2 0.00000 3.62024 110. RY*( 26) C 2 0.00000 3.33939 111. RY*( 1) O 3 0.00119 1.22718 112. RY*( 2) O 3 0.00090 1.01418 113. RY*( 3) O 3 0.00022 0.99077 114. RY*( 4) O 3 0.00009 1.43935 115. RY*( 5) O 3 0.00002 1.82081 116. RY*( 6) O 3 0.00000 39.39651 117. RY*( 7) O 3 0.00001 3.71061 118. RY*( 8) O 3 0.00001 7.36488 119. RY*( 9) O 3 0.00000 2.53081 120. RY*( 10) O 3 0.00000 2.50997 121. RY*( 11) O 3 0.00000 6.12354 122. RY*( 12) O 3 0.00000 1.47870 123. RY*( 13) O 3 0.00000 6.10066 124. RY*( 14) O 3 0.00001 1.71929 125. RY*( 15) O 3 0.00000 6.15892 126. RY*( 16) O 3 0.00001 1.71589 127. RY*( 17) O 3 0.00000 6.40734 128. RY*( 18) O 3 0.00000 1.50523 129. RY*( 19) O 3 0.00000 6.20302 130. RY*( 20) O 3 0.00000 5.33458 131. RY*( 21) O 3 0.00000 5.12212 132. RY*( 22) O 3 0.00000 5.59054 133. RY*( 23) O 3 0.00000 5.52028 134. RY*( 24) O 3 0.00000 5.35413 135. RY*( 25) O 3 0.00000 5.59117 136. RY*( 26) O 3 0.00000 5.73625 137. RY*( 1) C 4 0.01547 0.83069 138. RY*( 2) C 4 0.00306 1.74928 139. RY*( 3) C 4 0.00207 2.34692 140. RY*( 4) C 4 0.00099 1.24247 141. RY*( 5) C 4 0.00083 1.30775 142. RY*( 6) C 4 0.00015 1.73371 143. RY*( 7) C 4 0.00008 1.94077 144. RY*( 8) C 4 0.00005 2.71524 145. RY*( 9) C 4 0.00002 1.05341 146. RY*( 10) C 4 0.00000 2.51061 147. RY*( 11) C 4 0.00000 2.23429 148. RY*( 12) C 4 0.00000 18.94652 149. RY*( 13) C 4 0.00001 2.41271 150. RY*( 14) C 4 0.00000 2.40719 151. RY*( 15) C 4 0.00000 1.92583 152. RY*( 16) C 4 0.00001 2.58924 153. RY*( 17) C 4 0.00000 2.54052 154. RY*( 18) C 4 0.00001 1.75698 155. RY*( 19) C 4 0.00000 2.90289 156. RY*( 20) C 4 0.00000 3.06544 157. RY*( 21) C 4 0.00000 3.23337 158. RY*( 22) C 4 0.00000 2.87642 159. RY*( 23) C 4 0.00000 3.19895 160. RY*( 24) C 4 0.00000 3.32121 161. RY*( 25) C 4 0.00000 3.60834 162. RY*( 26) C 4 0.00000 3.26623 163. RY*( 1) O 5 0.00324 0.82019 164. RY*( 2) O 5 0.00324 0.82019 165. RY*( 3) O 5 0.00028 1.80731 166. RY*( 4) O 5 0.00007 1.45896 167. RY*( 5) O 5 0.00001 2.72680 168. RY*( 6) O 5 0.00001 2.09971 169. RY*( 7) O 5 0.00001 2.72680 170. RY*( 8) O 5 0.00001 4.05098 171. RY*( 9) O 5 0.00001 3.18021 172. RY*( 10) O 5 0.00001 2.10121 173. RY*( 11) O 5 0.00000 6.20115 174. RY*( 12) O 5 0.00001 2.17089 175. RY*( 13) O 5 0.00000 6.28317 176. RY*( 14) O 5 0.00001 2.17114 177. RY*( 15) O 5 0.00000 6.28148 178. RY*( 16) O 5 0.00000 42.70419 179. RY*( 17) O 5 0.00000 6.20121 180. RY*( 18) O 5 0.00001 2.15998 181. RY*( 19) O 5 0.00000 6.44053 182. RY*( 20) O 5 0.00000 5.28119 183. RY*( 21) O 5 0.00000 5.51244 184. RY*( 22) O 5 0.00000 5.51233 185. RY*( 23) O 5 0.00000 5.15099 186. RY*( 24) O 5 0.00000 5.15100 187. RY*( 25) O 5 0.00000 5.16531 188. RY*( 26) O 5 0.00000 5.16480 189. RY*( 1) C 6 0.01547 0.83069 190. RY*( 2) C 6 0.00306 1.74928 191. RY*( 3) C 6 0.00207 2.34692 192. RY*( 4) C 6 0.00099 1.24247 193. RY*( 5) C 6 0.00083 1.30775 194. RY*( 6) C 6 0.00015 1.73371 195. RY*( 7) C 6 0.00008 1.94077 196. RY*( 8) C 6 0.00005 2.71524 197. RY*( 9) C 6 0.00002 1.05341 198. RY*( 10) C 6 0.00000 2.51061 199. RY*( 11) C 6 0.00000 2.23429 200. RY*( 12) C 6 0.00000 18.94652 201. RY*( 13) C 6 0.00001 2.41271 202. RY*( 14) C 6 0.00000 2.40719 203. RY*( 15) C 6 0.00000 1.92583 204. RY*( 16) C 6 0.00001 2.58924 205. RY*( 17) C 6 0.00000 2.54052 206. RY*( 18) C 6 0.00001 1.75698 207. RY*( 19) C 6 0.00000 2.90289 208. RY*( 20) C 6 0.00000 3.06544 209. RY*( 21) C 6 0.00000 3.23337 210. RY*( 22) C 6 0.00000 2.87642 211. RY*( 23) C 6 0.00000 3.19895 212. RY*( 24) C 6 0.00000 3.32121 213. RY*( 25) C 6 0.00000 3.60834 214. RY*( 26) C 6 0.00000 3.26623 215. RY*( 1) O 7 0.00119 1.22718 216. RY*( 2) O 7 0.00090 1.01418 217. RY*( 3) O 7 0.00022 0.99077 218. RY*( 4) O 7 0.00009 1.43935 219. RY*( 5) O 7 0.00001 3.23681 220. RY*( 6) O 7 0.00001 1.73178 221. RY*( 7) O 7 0.00000 2.88851 222. RY*( 8) O 7 0.00001 7.35944 223. RY*( 9) O 7 0.00000 2.48443 224. RY*( 10) O 7 0.00000 2.35526 225. RY*( 11) O 7 0.00000 6.33689 226. RY*( 12) O 7 0.00001 1.65011 227. RY*( 13) O 7 0.00000 6.14303 228. RY*( 14) O 7 0.00000 1.53275 229. RY*( 15) O 7 0.00000 6.11297 230. RY*( 16) O 7 0.00000 39.33717 231. RY*( 17) O 7 0.00000 6.20666 232. RY*( 18) O 7 0.00000 1.52603 233. RY*( 19) O 7 0.00000 6.19752 234. RY*( 20) O 7 0.00000 5.29348 235. RY*( 21) O 7 0.00000 5.43506 236. RY*( 22) O 7 0.00000 5.22566 237. RY*( 23) O 7 0.00000 5.36965 238. RY*( 24) O 7 0.00000 5.42223 239. RY*( 25) O 7 0.00000 5.59356 240. RY*( 26) O 7 0.00000 5.55621 241. RY*( 1) O 8 0.00119 1.22718 242. RY*( 2) O 8 0.00090 1.01418 243. RY*( 3) O 8 0.00022 0.99077 244. RY*( 4) O 8 0.00009 1.43935 245. RY*( 5) O 8 0.00001 3.23681 246. RY*( 6) O 8 0.00001 1.73178 247. RY*( 7) O 8 0.00000 2.88851 248. RY*( 8) O 8 0.00001 7.35944 249. RY*( 9) O 8 0.00000 2.48443 250. RY*( 10) O 8 0.00000 2.35526 251. RY*( 11) O 8 0.00000 6.33689 252. RY*( 12) O 8 0.00001 1.65011 253. RY*( 13) O 8 0.00000 6.14303 254. RY*( 14) O 8 0.00000 1.53275 255. RY*( 15) O 8 0.00000 6.11297 256. RY*( 16) O 8 0.00000 39.33717 257. RY*( 17) O 8 0.00000 6.20666 258. RY*( 18) O 8 0.00000 1.52603 259. RY*( 19) O 8 0.00000 6.19752 260. RY*( 20) O 8 0.00000 5.29348 261. RY*( 21) O 8 0.00000 5.43506 262. RY*( 22) O 8 0.00000 5.22566 263. RY*( 23) O 8 0.00000 5.36965 264. RY*( 24) O 8 0.00000 5.42223 265. RY*( 25) O 8 0.00000 5.59356 266. RY*( 26) O 8 0.00000 5.55621 267. BD*( 1)Cr 1 - C 2 0.02311 0.31381 268. BD*( 1)Cr 1 - C 4 0.02311 0.31381 269. BD*( 1)Cr 1 - O 5 0.03927 0.12170 270. BD*( 2)Cr 1 - O 5 0.02642 0.13529 271. BD*( 3)Cr 1 - O 5 0.02642 0.13529 272. BD*( 1)Cr 1 - C 6 0.02311 0.31381 273. BD*( 1) C 2 - O 3 0.00639 0.81139 274. BD*( 2) C 2 - O 3 0.16081 0.05569 277(r),280(r),87(g),271(v) 112(g) 275. BD*( 3) C 2 - O 3 0.02075 0.06709 276. BD*( 1) C 4 - O 7 0.00639 0.81139 277. BD*( 2) C 4 - O 7 0.16081 0.05569 280(r),274(r),139(g),270(v) 216(g) 278. BD*( 3) C 4 - O 7 0.02075 0.06709 279. BD*( 1) C 6 - O 8 0.00639 0.81139 280. BD*( 2) C 6 - O 8 0.16081 0.05569 277(r),274(r),191(g),270(v) 242(g) 281. BD*( 3) C 6 - O 8 0.02075 0.06709 ------------------------------- Total Lewis 73.04694 ( 98.7121%) Valence non-Lewis 0.86692 ( 1.1715%) Rydberg non-Lewis 0.08615 ( 0.1164%) ------------------------------- Total unit 1 74.00000 (100.0000%) Charge unit 1 0.00000 Sorting of NBOs: 16 17 23 21 19 26 30 31 28 25 Sorting of NBOs: 29 27 18 24 22 20 13 7 10 36 Sorting of NBOs: 35 37 38 3 6 1 2 8 14 11 Sorting of NBOs: 9 15 12 5 4 32 33 280 277 274 Sorting of NBOs: 278 281 275 269 271 270 34 268 272 267 Sorting of NBOs: 57 41 40 276 279 273 163 164 189 137 Sorting of NBOs: 85 39 113 217 243 112 242 216 55 93 Sorting of NBOs: 197 145 50 241 111 215 192 140 88 42 Sorting of NBOs: 43 89 193 141 53 114 244 218 56 60 Sorting of NBOs: 46 166 122 128 258 232 254 228 47 226 Sorting of NBOs: 252 97 126 124 220 246 142 90 194 190 Sorting of NBOs: 86 138 206 154 64 165 115 66 102 70 Sorting of NBOs: 203 151 45 91 143 195 94 49 72 58 Sorting of NBOs: 68 168 172 54 74 180 62 174 176 44 Sorting of NBOs: 199 147 61 48 96 52 51 100 139 191 Sorting of NBOs: 87 250 224 150 202 201 149 101 249 223 Sorting of NBOs: 59 120 198 146 119 205 153 95 204 152 Sorting of NBOs: 196 92 144 105 167 169 99 158 210 221 Sorting of NBOs: 247 103 207 155 104 156 208 108 171 211 Sorting of NBOs: 159 209 157 219 245 107 162 214 160 212 Sorting of NBOs: 110 106 161 213 109 117 170 65 67 131 Sorting of NBOs: 185 186 188 187 63 262 236 182 260 234 Sorting of NBOs: 130 134 263 237 264 238 261 235 184 183 Sorting of NBOs: 133 266 240 132 135 265 239 83 82 81 Sorting of NBOs: 80 79 84 76 77 136 78 69 123 229 Sorting of NBOs: 255 121 227 253 125 233 259 173 179 129 Sorting of NBOs: 257 231 177 175 251 225 127 75 181 73 Sorting of NBOs: 71 222 248 118 148 200 98 256 230 116 Sorting of NBOs: 178 Reordering of NBOs for storage: 16 17 23 21 19 26 30 31 28 25 Reordering of NBOs for storage: 29 27 18 24 22 20 13 7 10 36 Reordering of NBOs for storage: 35 37 38 3 6 1 2 8 14 11 Reordering of NBOs for storage: 9 15 12 5 4 32 33 280 277 274 Reordering of NBOs for storage: 278 281 275 269 271 270 34 268 272 267 Reordering of NBOs for storage: 276 279 273 57 41 40 163 164 189 137 Reordering of NBOs for storage: 85 39 113 217 243 112 242 216 55 93 Reordering of NBOs for storage: 197 145 50 241 111 215 192 140 88 42 Reordering of NBOs for storage: 43 89 193 141 53 114 244 218 56 60 Reordering of NBOs for storage: 46 166 122 128 258 232 254 228 47 226 Reordering of NBOs for storage: 252 97 126 124 220 246 142 90 194 190 Reordering of NBOs for storage: 86 138 206 154 64 165 115 66 102 70 Reordering of NBOs for storage: 203 151 45 91 143 195 94 49 72 58 Reordering of NBOs for storage: 68 168 172 54 74 180 62 174 176 44 Reordering of NBOs for storage: 199 147 61 48 96 52 51 100 139 191 Reordering of NBOs for storage: 87 250 224 150 202 201 149 101 249 223 Reordering of NBOs for storage: 59 120 198 146 119 205 153 95 204 152 Reordering of NBOs for storage: 196 92 144 105 167 169 99 158 210 221 Reordering of NBOs for storage: 247 103 207 155 104 156 208 108 171 211 Reordering of NBOs for storage: 159 209 157 219 245 107 162 214 160 212 Reordering of NBOs for storage: 110 106 161 213 109 117 170 65 67 131 Reordering of NBOs for storage: 185 186 188 187 63 262 236 182 260 234 Reordering of NBOs for storage: 130 134 263 237 264 238 261 235 184 183 Reordering of NBOs for storage: 133 266 240 132 135 265 239 83 82 81 Reordering of NBOs for storage: 80 79 84 76 77 136 78 69 123 229 Reordering of NBOs for storage: 255 121 227 253 125 233 259 173 179 129 Reordering of NBOs for storage: 257 231 177 175 251 225 127 75 181 73 Reordering of NBOs for storage: 71 222 248 118 148 200 98 256 230 116 Reordering of NBOs for storage: 178 Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR BD BD BD LP Labels of output orbitals: LP LP LP BD BD BD BD BD BD BD BD BD BD BD BD LP LP BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* LP* BD* BD* BD* BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* GSVD: LWork= -1665 too small for GESVD, short by 7400 words or 7400 for optimal perf. GSVD: LWork= -61488 too small for GESVD, short by 301340 words or 301340 for optimal perf. Unable to Open any file for archive entry. 1\1\GINC-CX1-141-12-1\FOpt\RM062X\def2TZVPP\C3Cr1O4\RZEPA\08-Nov-2020\ 0\\# opt freq pop(nboread,savenbos) def2tzvpp m062x freq\\FUZHUD\\0,1\ Cr,0.,0.,0.4330810606\C,0.0000000011,1.833892874,-0.281012962\O,0.0000 000018,2.9209595365,-0.5787550686\C,1.5881978161,-0.916946438,-0.28101 2962\O,0.,0.,1.9772227219\C,-1.5881978172,-0.916946436,-0.281012962\O, 2.5296251612,-1.4604797698,-0.5787550686\O,-2.529625163,-1.4604797667, -0.5787550686\\Version=ES64L-G16RevC.01\State=1-A1\HF=-1459.6243291\RM SD=1.035e-09\RMSF=5.086e-05\Dipole=0.,0.,-1.2067597\Quadrupole=0.94284 74,0.9428474,-1.8856949,0.,0.,0.\PG=C03V [C3(Cr1O1),3SGV(C1O1)]\\@ The archive entry for this job was punched. MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 59 minutes 15.5 seconds. Elapsed time: 0 days 0 hours 3 minutes 42.5 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sun Nov 8 08:22:39 2020.