Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33252/Gau-1486612.inp" -scrdir="/scratch/webmo-1704971/33252/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1486613. 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). 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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 19-Mar-2023 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -- Cl -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Cl Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Cl(2) Framework group OH[O(Cl)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+00 0.1000000000D+01 **** There are 13 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 6 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 11 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 6 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 35 basis functions, 59 primitive gaussians, 37 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+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. NBasis= 35 RedAO= T EigKep= 3.40D-02 NBF= 11 2 2 2 0 6 6 6 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 2 2 0 6 6 6 ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1069146. 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(UB3LYP) = -460.167054967 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0024 = 0.0000 = 0.0000 = 0.5000 = 0.7525 S= 0.5013 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7525, after 0.7500 SCF density gives NOpUse= 8 NOpAll= 48. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (?B) (?B) (?B) Virtual (?A) (?B) (?B) (?B) (?A) (T2G) (T2G) (?B) (T2G) (?A) (?B) (?B) (?A) (T1U) (T1U) (T1U) (?A) (T2G) (T2G) (T2G) (?A) (A1G) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (?B) (?B) Virtual (?B) (A1G) (?B) (?B) (?B) (T2G) (?A) (T2G) (T2G) (?B) (?B) (?B) (?A) (?A) (T1U) (T1U) (T1U) (T2G) (T2G) (EG) (T2G) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -101.60567 -9.51607 -7.29182 -7.26824 -7.26824 Alpha occ. eigenvalues -- -0.85152 -0.41372 -0.35881 -0.35881 Alpha virt. eigenvalues -- 0.02422 0.06593 0.07040 0.07040 0.38511 Alpha virt. eigenvalues -- 0.39623 0.39623 0.42121 0.43400 0.43400 Alpha virt. eigenvalues -- 0.44249 0.44249 0.77538 2.16096 2.20475 Alpha virt. eigenvalues -- 2.20475 2.26079 2.27201 2.27201 2.30790 Alpha virt. eigenvalues -- 2.30790 9.41959 25.66982 25.70901 25.70901 Alpha virt. eigenvalues -- 215.36144 Beta occ. eigenvalues -- -101.59884 -9.50944 -7.26963 -7.26427 -7.26427 Beta occ. eigenvalues -- -0.79785 -0.34277 -0.34277 Beta virt. eigenvalues -- -0.25231 0.02759 0.07067 0.07067 0.07238 Beta virt. eigenvalues -- 0.44089 0.44089 0.44519 0.44519 0.44646 Beta virt. eigenvalues -- 0.44646 0.44926 0.45268 0.79520 2.21332 Beta virt. eigenvalues -- 2.21393 2.21393 2.30556 2.30556 2.30630 Beta virt. eigenvalues -- 2.31198 2.31198 9.43343 25.70159 25.71482 Beta virt. eigenvalues -- 25.71482 215.36773 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -101.60567 -9.51607 -7.29182 -7.26824 -7.26824 1 1 Cl 1S 0.41159 -0.12184 0.00000 0.00000 0.00000 2 2S 0.65409 -0.32700 0.00000 0.00000 0.00000 3 3S 0.01497 0.49757 0.00000 0.00000 0.00000 4 4S -0.00388 0.61133 0.00000 0.00000 0.00000 5 5S 0.00128 0.05533 0.00000 0.00000 0.00000 6 6S -0.00067 -0.01665 0.00000 0.00000 0.00000 7 7S 0.00019 0.00418 0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 0.00000 0.00015 0.00000 9 7PY 0.00000 0.00000 0.00008 0.00000 0.00000 10 7PZ 0.00000 0.00000 0.00000 0.00000 0.00015 11 8PX 0.00000 0.00000 0.00000 0.80499 0.00000 12 8PY 0.00000 0.00000 0.80455 0.00000 0.00000 13 8PZ 0.00000 0.00000 0.00000 0.00000 0.80499 14 9PX 0.00000 0.00000 0.00000 -0.27286 0.00000 15 9PY 0.00000 0.00000 -0.27256 0.00000 0.00000 16 9PZ 0.00000 0.00000 0.00000 0.00000 -0.27286 17 10PX 0.00000 0.00000 0.00000 0.05178 0.00000 18 10PY 0.00000 0.00000 0.05314 0.00000 0.00000 19 10PZ 0.00000 0.00000 0.00000 0.00000 0.05178 20 11PX 0.00000 0.00000 0.00000 -0.00051 0.00000 21 11PY 0.00000 0.00000 -0.00080 0.00000 0.00000 22 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00051 23 12PX 0.00000 0.00000 0.00000 -0.00020 0.00000 24 12PY 0.00000 0.00000 -0.00005 0.00000 0.00000 25 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00020 26 13D 0 -0.00000 -0.00067 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 -0.00000 -0.00117 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 0.00010 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 0.00017 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.85152 -0.41372 -0.35881 -0.35881 0.02422 1 1 Cl 1S 0.03922 0.00000 0.00000 0.00000 -0.01175 2 2S 0.11215 0.00000 0.00000 0.00000 -0.03430 3 3S -0.22648 0.00000 0.00000 0.00000 0.07546 4 4S -0.42812 0.00000 0.00000 0.00000 0.12285 5 5S 0.67401 0.00000 0.00000 0.00000 -0.18175 6 6S 0.55170 0.00000 0.00000 0.00000 -0.76465 7 7S -0.00938 0.00000 0.00000 0.00000 1.40089 8 7PX 0.00000 0.00000 -0.02838 0.00000 0.00000 9 7PY 0.00000 -0.03673 0.00000 0.00000 0.00000 10 7PZ 0.00000 0.00000 0.00000 -0.02838 0.00000 11 8PX 0.00000 0.00000 -0.23324 0.00000 0.00000 12 8PY 0.00000 -0.23850 0.00000 0.00000 0.00000 13 8PZ 0.00000 0.00000 0.00000 -0.23324 0.00000 14 9PX 0.00000 0.00000 0.08777 0.00000 0.00000 15 9PY 0.00000 0.08927 0.00000 0.00000 0.00000 16 9PZ 0.00000 0.00000 0.00000 0.08777 0.00000 17 10PX 0.00000 0.00000 0.27181 0.00000 0.00000 18 10PY 0.00000 0.27603 0.00000 0.00000 0.00000 19 10PZ 0.00000 0.00000 0.00000 0.27181 0.00000 20 11PX 0.00000 0.00000 0.58227 0.00000 0.00000 21 11PY 0.00000 0.60496 0.00000 0.00000 0.00000 22 11PZ 0.00000 0.00000 0.00000 0.58227 0.00000 23 12PX 0.00000 0.00000 0.35332 0.00000 0.00000 24 12PY 0.00000 0.32572 0.00000 0.00000 0.00000 25 12PZ 0.00000 0.00000 0.00000 0.35332 0.00000 26 13D 0 -0.00666 0.00000 0.00000 0.00000 0.00317 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 -0.01154 0.00000 0.00000 0.00000 0.00549 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 -0.01345 0.00000 0.00000 0.00000 0.00177 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 -0.02329 0.00000 0.00000 0.00000 0.00307 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V (T2G)--V Eigenvalues -- 0.06593 0.07040 0.07040 0.38511 0.39623 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00177 0.00000 2 2S 0.00000 0.00000 0.00000 0.00519 0.00000 3 3S 0.00000 0.00000 0.00000 -0.01164 0.00000 4 4S 0.00000 0.00000 0.00000 -0.01868 0.00000 5 5S 0.00000 0.00000 0.00000 0.04449 0.00000 6 6S 0.00000 0.00000 0.00000 0.00277 0.00000 7 7S 0.00000 0.00000 0.00000 -0.00267 0.00000 8 7PX 0.00000 0.00000 1.42284 0.00000 0.00000 9 7PY 1.39109 0.00000 0.00000 0.00000 0.00000 10 7PZ 0.00000 1.42284 0.00000 0.00000 0.00000 11 8PX 0.00000 0.00000 0.07411 0.00000 0.00000 12 8PY 0.07274 0.00000 0.00000 0.00000 0.00000 13 8PZ 0.00000 0.07411 0.00000 0.00000 0.00000 14 9PX 0.00000 0.00000 -0.02579 0.00000 0.00000 15 9PY -0.02530 0.00000 0.00000 0.00000 0.00000 16 9PZ 0.00000 -0.02579 0.00000 0.00000 0.00000 17 10PX 0.00000 0.00000 -0.11415 0.00000 0.00000 18 10PY -0.11209 0.00000 0.00000 0.00000 0.00000 19 10PZ 0.00000 -0.11415 0.00000 0.00000 0.00000 20 11PX 0.00000 0.00000 -0.12535 0.00000 0.00000 21 11PY -0.13438 0.00000 0.00000 0.00000 0.00000 22 11PZ 0.00000 -0.12535 0.00000 0.00000 0.00000 23 12PX 0.00000 0.00000 -0.62024 0.00000 0.00000 24 12PY -0.56021 0.00000 0.00000 0.00000 0.00000 25 12PZ 0.00000 -0.62024 0.00000 0.00000 0.00000 26 13D 0 0.00000 0.00000 0.00000 0.11222 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.22394 29 13D+2 0.00000 0.00000 0.00000 0.19438 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 0.00000 0.00000 0.43821 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.87743 34 14D+2 0.00000 0.00000 0.00000 0.75901 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T2G)--V V (T2G)--V V V Eigenvalues -- 0.39623 0.42121 0.43400 0.43400 0.44249 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 -0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 -0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6S 0.00000 0.00000 0.00000 -0.00000 0.00000 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PY 0.00000 -1.33974 0.00000 0.00000 0.00000 10 7PZ 0.00000 0.00000 0.00000 0.00000 -1.30918 11 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PY 0.00000 0.14180 0.00000 0.00000 0.00000 13 8PZ 0.00000 0.00000 0.00000 0.00000 0.14372 14 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PY 0.00000 -0.06458 0.00000 0.00000 0.00000 16 9PZ 0.00000 0.00000 0.00000 0.00000 -0.06643 17 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PY 0.00000 -0.11354 0.00000 0.00000 0.00000 19 10PZ 0.00000 0.00000 0.00000 0.00000 -0.10838 20 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PY 0.00000 -1.02091 0.00000 0.00000 0.00000 22 11PZ 0.00000 0.00000 0.00000 0.00000 -1.04822 23 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 12PY 0.00000 2.24384 0.00000 0.00000 0.00000 25 12PZ 0.00000 0.00000 0.00000 0.00000 2.23138 26 13D 0 0.00000 0.00000 0.00000 0.19107 0.00000 27 13D+1 0.00000 0.00000 0.22062 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00000 0.00000 0.00000 -0.11031 0.00000 30 13D-2 0.22394 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 0.00000 0.00000 0.76171 0.00000 32 14D+1 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 11PY 0.36599 22 11PZ -0.00000 0.66725 23 12PX -0.00000 -0.00000 0.25776 24 12PY 0.12460 -0.00000 -0.00000 0.10609 25 12PZ -0.00000 0.26216 -0.00000 -0.00000 0.25776 26 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 13D 0 0.00005 27 13D+1 -0.00000 -0.00000 28 13D-1 -0.00000 0.00000 0.00000 29 13D+2 -0.00000 0.00000 -0.00000 0.00015 30 13D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 31 14D 0 0.00005 0.00000 -0.00000 -0.00000 0.00000 32 14D+1 0.00000 -0.00000 0.00000 0.00000 0.00000 33 14D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 -0.00000 -0.00000 0.00000 0.00014 -0.00000 35 14D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 31 32 33 34 35 31 14D 0 0.00020 32 14D+1 -0.00000 -0.00000 33 14D-1 -0.00000 0.00000 0.00000 34 14D+2 -0.00000 -0.00000 0.00000 0.00060 35 14D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Cl 1S 0.77741 0.38870 0.38871 -0.00001 2 2S 1.18753 0.59376 0.59377 -0.00000 3 3S 0.89353 0.44697 0.44655 0.00042 4 4S 1.09147 0.54498 0.54650 -0.00152 5 5S 1.06776 0.53920 0.52856 0.01063 6 6S 0.98697 0.49016 0.49681 -0.00666 7 7S -0.00602 -0.00500 -0.00103 -0.00397 8 7PX -0.02539 -0.01333 -0.01207 -0.00126 9 7PY -0.01640 -0.01640 -0.00000 -0.01639 10 7PZ -0.02539 -0.01333 -0.01207 -0.00126 11 8PX 1.54188 0.77078 0.77110 -0.00033 12 8PY 1.55721 0.76998 0.78724 -0.01726 13 8PZ 1.54188 0.77078 0.77110 -0.00033 14 9PX 0.43169 0.21604 0.21565 0.00039 15 9PY 0.40285 0.21673 0.18612 0.03061 16 9PZ 0.43169 0.21604 0.21565 0.00039 17 10PX 0.41288 0.20763 0.20525 0.00238 18 10PY 0.24091 0.21389 0.02702 0.18686 19 10PZ 0.41288 0.20763 0.20525 0.00238 20 11PX 1.09194 0.55103 0.54091 0.01012 21 11PY 0.57475 0.57515 -0.00040 0.57555 22 11PZ 1.09194 0.55103 0.54091 0.01012 23 12PX 0.54701 0.26785 0.27916 -0.01131 24 12PY 0.24068 0.24065 0.00003 0.24063 25 12PZ 0.54701 0.26785 0.27916 -0.01131 26 13D 0 0.00009 0.00009 0.00001 0.00008 27 13D+1 -0.00000 -0.00000 0.00000 -0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00028 0.00026 0.00003 0.00023 30 13D-2 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00025 0.00022 0.00002 0.00020 32 14D+1 -0.00000 0.00000 -0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00074 0.00067 0.00007 0.00059 35 14D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 Cl 17.000000 Atomic-Atomic Spin Densities. 1 1 Cl 1.000000 Mulliken charges and spin densities: 1 2 1 Cl -0.000000 1.000000 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cl -0.000000 1.000000 Electronic spatial extent (au): = 27.9007 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.2765 YY= -10.9744 ZZ= -13.2765 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7674 YY= 1.5347 ZZ= -0.7674 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.2504 YYYY= -11.2768 ZZZZ= -16.2504 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.5874 XXZZ= -5.4168 YYZZ= -4.5874 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-1.093962400050D+03 KE= 4.590811904043D+02 Symmetry AG KE= 3.237390737410D+02 Symmetry B1G KE= 1.600111331928D-35 Symmetry B2G KE=-2.389829615769D-52 Symmetry B3G KE= 1.600111331928D-35 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 4.588659487331D+01 Symmetry B2U KE= 4.356892691665D+01 Symmetry B3U KE= 4.588659487331D+01 Symmetry AG SP=-3.443932164801D-15 Symmetry B1G SP= 6.199890677293D-36 Symmetry B2G SP= 2.532294764167D-54 Symmetry B3G SP= 6.199890677293D-36 Symmetry AU SP= 0.000000000000D+00 Symmetry B1U SP= 2.945474688527D-15 Symmetry B2U SP= 1.000000000000D+00 Symmetry B3U SP= 1.692725253969D-15 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -101.605669 137.001154 2 (A1G)--O -9.516069 21.506010 3 (T1U)--O -7.291820 20.534273 4 (T1U)--O -7.268237 20.556601 5 (T1U)--O -7.268237 20.556601 6 O -0.851524 3.373715 7 O -0.413715 2.500478 8 O -0.358812 2.404554 9 O -0.358812 2.404554 10 V 0.024215 0.445010 11 V 0.065930 0.332308 12 V 0.070403 0.341116 13 V 0.070403 0.341116 14 V 0.385106 1.658015 15 (T2G)--V 0.396227 1.651686 16 (T2G)--V 0.396227 1.651686 17 V 0.421215 1.510567 18 (T2G)--V 0.433999 1.644120 19 V 0.433999 1.644120 20 V 0.442491 1.558381 21 V 0.442491 1.558381 22 V 0.775379 3.783359 23 (T1U)--V 2.160960 8.425526 24 (T1U)--V 2.204754 8.440333 25 (T1U)--V 2.204754 8.440333 26 V 2.260789 5.534811 27 (T2G)--V 2.272015 5.537742 28 (T2G)--V 2.272015 5.537742 29 (T2G)--V 2.307899 5.545309 30 V 2.307899 5.545309 31 (A1G)--V 9.419585 37.075211 32 (T1U)--V 25.669821 43.839374 33 (T1U)--V 25.709015 43.841542 34 (T1U)--V 25.709015 43.841542 35 (A1G)--V 215.361437 552.734861 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -101.598844 137.011768 2 (A1G)--O -9.509440 21.501201 3 (T1U)--O -7.269630 20.534176 4 (T1U)--O -7.264266 20.558094 5 (T1U)--O -7.264266 20.558094 6 O -0.797851 3.345225 7 O -0.342769 2.367346 8 O -0.342769 2.367346 9 V -0.252312 2.217311 10 (A1G)--V 0.027587 0.445500 11 V 0.070670 0.348628 12 V 0.070670 0.348628 13 V 0.072380 0.389709 14 (T2G)--V 0.440894 1.642563 15 V 0.440894 1.642563 16 (T2G)--V 0.445195 1.638550 17 (T2G)--V 0.445195 1.638550 18 V 0.446457 1.578414 19 V 0.446457 1.578414 20 V 0.449263 1.652069 21 V 0.452679 1.637368 22 V 0.795196 3.828375 23 (T1U)--V 2.213325 8.504491 24 (T1U)--V 2.213928 8.447280 25 (T1U)--V 2.213928 8.447280 26 (T2G)--V 2.305565 5.550878 27 (T2G)--V 2.305565 5.550878 28 (EG)--V 2.306302 5.551973 29 (T2G)--V 2.311980 5.546865 30 (EG)--V 2.311980 5.546865 31 (A1G)--V 9.433433 37.060421 32 (T1U)--V 25.701591 43.844771 33 (T1U)--V 25.714824 43.842765 34 (T1U)--V 25.714824 43.842765 35 (A1G)--V 215.367726 552.730315 Total kinetic energy from orbitals= 4.590811904043D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cl(35) -0.01658 -7.27049 -2.59429 -2.42517 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -2.964143 5.928286 -2.964143 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -2.9641 -155.136 -55.356 -51.748 1.0000 0.0000 0.0000 1 Cl(35) Bbb -2.9641 -155.136 -55.356 -51.748 0.0000 0.0000 1.0000 Bcc 5.9283 310.273 110.713 103.496 -0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- ******************************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 /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: Cl Storage needed: 4025 in NPA, 6477 in NBO ( 104857591 available) GSVD: LWork= -335 too small for GESVD, short by 3221 words or 3221 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 2 Cl 1 S Cor( 2S) 2.00000 3 Cl 1 S Val( 3S) 1.99860 4 Cl 1 S Ryd( 4S) 0.00004 5 Cl 1 S Ryd( 6S) 0.00000 6 Cl 1 S Ryd( 5S) 0.00000 7 Cl 1 S Ryd( 7S) 0.00000 8 Cl 1 px Cor( 2p) 2.00000 9 Cl 1 px Val( 3p) 1.99983 10 Cl 1 px Ryd( 4p) 0.00017 11 Cl 1 px Ryd( 5p) 0.00000 12 Cl 1 px Ryd( 7p) 0.00000 13 Cl 1 px Ryd( 6p) 0.00000 14 Cl 1 py Cor( 2p) 2.00000 15 Cl 1 py Val( 3p) 0.99919 16 Cl 1 py Ryd( 4p) 0.00081 17 Cl 1 py Ryd( 5p) 0.00000 18 Cl 1 py Ryd( 7p) 0.00000 19 Cl 1 py Ryd( 6p) 0.00000 20 Cl 1 pz Cor( 2p) 2.00000 21 Cl 1 pz Val( 3p) 1.99983 22 Cl 1 pz Ryd( 4p) 0.00017 23 Cl 1 pz Ryd( 5p) 0.00000 24 Cl 1 pz Ryd( 7p) 0.00000 25 Cl 1 pz Ryd( 6p) 0.00000 26 Cl 1 dxy Ryd( 3d) 0.00000 27 Cl 1 dxy Ryd( 4d) 0.00000 28 Cl 1 dxz Ryd( 3d) 0.00000 29 Cl 1 dxz Ryd( 4d) 0.00000 30 Cl 1 dyz Ryd( 3d) 0.00000 31 Cl 1 dyz Ryd( 4d) 0.00000 32 Cl 1 dx2y2 Ryd( 3d) 0.00102 33 Cl 1 dx2y2 Ryd( 4d) 0.00000 34 Cl 1 dz2 Ryd( 3d) 0.00034 35 Cl 1 dz2 Ryd( 4d) 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 10.00000 6.99745 0.00255 17.00000 ======================================================================= * Total * 0.00000 10.00000 6.99745 0.00255 17.00000 Natural Population -------------------------------------------------------- Core 10.00000 (100.0000% of 10) Valence 6.99745 ( 99.9636% of 7) Natural Minimal Basis 16.99745 ( 99.9850% of 17) Natural Rydberg Basis 0.00255 ( 0.0150% of 17) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 2.00)3p( 5.00) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 1.00000 -101.60296 2 Cl 1 S Cor( 2S) 1.00000 -9.51540 3 Cl 1 S Val( 3S) 0.99875 -0.85330 4 Cl 1 S Ryd( 4S) 0.00002 0.36253 5 Cl 1 S Ryd( 6S) 0.00000 103.31050 6 Cl 1 S Ryd( 5S) 0.00000 8.40810 7 Cl 1 S Ryd( 7S) 0.00000 113.50003 8 Cl 1 px Cor( 2p) 1.00000 -7.26823 9 Cl 1 px Val( 3p) 1.00000 -0.35881 10 Cl 1 px Ryd( 4p) 0.00000 0.22040 11 Cl 1 px Ryd( 5p) 0.00000 2.33883 12 Cl 1 px Ryd( 7p) 0.00000 23.10666 13 Cl 1 px Ryd( 6p) 0.00000 2.76078 14 Cl 1 py Cor( 2p) 1.00000 -7.29182 15 Cl 1 py Val( 3p) 0.99919 -0.41322 16 Cl 1 py Ryd( 4p) 0.00081 0.20076 17 Cl 1 py Ryd( 5p) 0.00000 2.29341 18 Cl 1 py Ryd( 7p) 0.00000 23.07331 19 Cl 1 py Ryd( 6p) 0.00000 2.74995 20 Cl 1 pz Cor( 2p) 1.00000 -7.26823 21 Cl 1 pz Val( 3p) 1.00000 -0.35881 22 Cl 1 pz Ryd( 4p) 0.00000 0.22040 23 Cl 1 pz Ryd( 5p) 0.00000 2.33883 24 Cl 1 pz Ryd( 7p) 0.00000 23.10666 25 Cl 1 pz Ryd( 6p) 0.00000 2.76078 26 Cl 1 dxy Ryd( 3d) 0.00000 0.43462 27 Cl 1 dxy Ryd( 4d) 0.00000 2.23362 28 Cl 1 dxz Ryd( 3d) 0.00000 0.47396 29 Cl 1 dxz Ryd( 4d) 0.00000 2.26794 30 Cl 1 dyz Ryd( 3d) 0.00000 0.43462 31 Cl 1 dyz Ryd( 4d) 0.00000 2.23362 32 Cl 1 dx2y2 Ryd( 3d) 0.00092 0.43459 33 Cl 1 dx2y2 Ryd( 4d) 0.00000 2.23369 34 Cl 1 dz2 Ryd( 3d) 0.00031 0.46084 35 Cl 1 dz2 Ryd( 4d) 0.00000 2.25652 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.50000 5.00000 3.99794 0.00206 9.00000 ======================================================================= * Total * -0.50000 5.00000 3.99794 0.00206 9.00000 Natural Population -------------------------------------------------------- Core 5.00000 (100.0000% of 5) Valence 3.99794 ( 99.9485% of 4) Natural Minimal Basis 8.99794 ( 99.9771% of 9) Natural Rydberg Basis 0.00206 ( 0.0229% of 9) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.00)3p( 3.00) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 9.00000 0.00000 5 0 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.00000 (100.000% of 5) Valence Lewis 4.00000 (100.000% of 4) ================== ============================ Total Lewis 9.00000 (100.000% of 9) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 9) Rydberg non-Lewis 0.00000 ( 0.000% of 9) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 9) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Cl 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 2. (1.00000) CR ( 2)Cl 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 3. (1.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 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 4. (1.00000) CR ( 4)Cl 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 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 5. (1.00000) CR ( 5)Cl 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 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 6. (1.00000) LP ( 1)Cl 1 s( 99.88%)p 0.00( 0.00%)d 0.00( 0.12%) -0.0000 0.0000 0.9994 -0.0043 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0304 -0.0000 -0.0175 -0.0000 7. (1.00000) LP ( 2)Cl 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 1.0000 0.0011 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.00000) LP ( 3)Cl 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 0.9996 -0.0284 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.00000) LP ( 4)Cl 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 0.0000 0.0000 0.0000 0.0000 1.0000 0.0011 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00000) RY*( 1)Cl 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 2)Cl 1 s(100.00%) 12. (0.00000) RY*( 3)Cl 1 s(100.00%) 13. (0.00000) RY*( 4)Cl 1 s(100.00%) 14. (0.00000) RY*( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 7)Cl 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(11)Cl 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*(12)Cl 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*(13)Cl 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*(14)Cl 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*(15)Cl 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*(16)Cl 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*(17)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(18)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(19)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(20)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*(21)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(22)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*(23)Cl 1 s( 0.09%)p 0.00( 0.00%)d99.99( 99.91%) 33. (0.00000) RY*(24)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(25)Cl 1 s( 0.03%)p 0.00( 0.00%)d99.99( 99.97%) 35. (0.00000) RY*(26)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 ======================================================================================== 7. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 9. LP ( 4)Cl 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl) 1. CR ( 1)Cl 1 1.00000 -101.60296 2. CR ( 2)Cl 1 1.00000 -9.51540 3. CR ( 3)Cl 1 1.00000 -7.26823 4. CR ( 4)Cl 1 1.00000 -7.29182 5. CR ( 5)Cl 1 1.00000 -7.26823 6. LP ( 1)Cl 1 1.00000 -0.85489 7. LP ( 2)Cl 1 1.00000 -0.35881 8. LP ( 3)Cl 1 1.00000 -0.41372 9. LP ( 4)Cl 1 1.00000 -0.35881 10. RY*( 1)Cl 1 0.00000 0.36256 11. RY*( 2)Cl 1 0.00000 103.31050 12. RY*( 3)Cl 1 0.00000 8.40810 13. RY*( 4)Cl 1 0.00000 113.50003 14. RY*( 5)Cl 1 0.00000 0.22040 15. RY*( 6)Cl 1 0.00000 2.33883 16. RY*( 7)Cl 1 0.00000 23.10666 17. RY*( 8)Cl 1 0.00000 2.76078 18. RY*( 9)Cl 1 0.00000 0.20125 19. RY*( 10)Cl 1 0.00000 2.29341 20. RY*( 11)Cl 1 0.00000 23.07331 21. RY*( 12)Cl 1 0.00000 2.74995 22. RY*( 13)Cl 1 0.00000 0.22040 23. RY*( 14)Cl 1 0.00000 2.33883 24. RY*( 15)Cl 1 0.00000 23.10666 25. RY*( 16)Cl 1 0.00000 2.76078 26. RY*( 17)Cl 1 0.00000 0.43462 27. RY*( 18)Cl 1 0.00000 2.23362 28. RY*( 19)Cl 1 0.00000 0.47396 29. RY*( 20)Cl 1 0.00000 2.26794 30. RY*( 21)Cl 1 0.00000 0.43462 31. RY*( 22)Cl 1 0.00000 2.23362 32. RY*( 23)Cl 1 0.00000 0.43578 33. RY*( 24)Cl 1 0.00000 2.23369 34. RY*( 25)Cl 1 0.00000 0.46122 35. RY*( 26)Cl 1 0.00000 2.25652 ------------------------------- Total Lewis 9.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 9.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 1.00000 -101.59616 2 Cl 1 S Cor( 2S) 1.00000 -9.50892 3 Cl 1 S Val( 3S) 0.99985 -0.80087 4 Cl 1 S Ryd( 4S) 0.00002 0.37550 5 Cl 1 S Ryd( 6S) 0.00000 103.31924 6 Cl 1 S Ryd( 5S) 0.00000 8.42041 7 Cl 1 S Ryd( 7S) 0.00000 113.50875 8 Cl 1 px Cor( 2p) 1.00000 -7.26426 9 Cl 1 px Val( 3p) 0.99983 -0.34267 10 Cl 1 px Ryd( 4p) 0.00017 0.22402 11 Cl 1 px Ryd( 5p) 0.00000 2.34794 12 Cl 1 px Ryd( 7p) 0.00000 23.11163 13 Cl 1 px Ryd( 6p) 0.00000 2.76220 14 Cl 1 py Cor( 2p) 1.00000 -7.26963 15 Cl 1 py Ryd( 3p) 0.00000 -0.25083 16 Cl 1 py Ryd( 4p) 0.00000 0.22744 17 Cl 1 py Val( 5p) 0.00000 2.34686 18 Cl 1 py Ryd( 7p) 0.00000 23.10072 19 Cl 1 py Ryd( 6p) 0.00000 2.76005 20 Cl 1 pz Cor( 2p) 1.00000 -7.26426 21 Cl 1 pz Val( 3p) 0.99983 -0.34267 22 Cl 1 pz Ryd( 4p) 0.00017 0.22402 23 Cl 1 pz Ryd( 5p) 0.00000 2.34794 24 Cl 1 pz Ryd( 7p) 0.00000 23.11163 25 Cl 1 pz Ryd( 6p) 0.00000 2.76220 26 Cl 1 dxy Ryd( 3d) 0.00000 0.48608 27 Cl 1 dxy Ryd( 4d) 0.00000 2.26468 28 Cl 1 dxz Ryd( 3d) 0.00000 0.48113 29 Cl 1 dxz Ryd( 4d) 0.00000 2.27174 30 Cl 1 dyz Ryd( 3d) 0.00000 0.48608 31 Cl 1 dyz Ryd( 4d) 0.00000 2.26468 32 Cl 1 dx2y2 Ryd( 3d) 0.00010 0.49041 33 Cl 1 dx2y2 Ryd( 4d) 0.00000 2.26694 34 Cl 1 dz2 Ryd( 3d) 0.00003 0.48423 35 Cl 1 dz2 Ryd( 4d) 0.00000 2.27014 WARNING: Population inversion found on atom Cl 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.50000 5.00000 2.99951 0.00049 8.00000 ======================================================================= * Total * 0.50000 5.00000 2.99951 0.00049 8.00000 Natural Population -------------------------------------------------------- Core 5.00000 (100.0000% of 5) Valence 2.99951 ( 99.9837% of 3) Natural Minimal Basis 7.99951 ( 99.9939% of 8) Natural Rydberg Basis 0.00049 ( 0.0061% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.00)3p( 2.00) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 8.00000 0.00000 5 0 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.00000 (100.000% of 5) Valence Lewis 3.00000 (100.000% of 3) ================== ============================ Total Lewis 8.00000 (100.000% of 8) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 8) Rydberg non-Lewis 0.00000 ( 0.000% of 8) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Cl 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 2. (1.00000) CR ( 2)Cl 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 3. (1.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 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 4. (1.00000) CR ( 4)Cl 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 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 5. (1.00000) CR ( 5)Cl 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 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 6. (1.00000) LP ( 1)Cl 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) -0.0000 0.0000 0.9999 0.0043 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 -0.0001 0.0057 -0.0001 7. (1.00000) LP ( 2)Cl 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 0.9999 0.0131 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.00000) LP ( 3)Cl 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 0.0000 0.0000 0.0000 0.0000 0.9999 0.0131 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.00000) LP*( 4)Cl 1 s(100.00%) 10. (0.00000) RY*( 1)Cl 1 s(100.00%) 11. (0.00000) RY*( 2)Cl 1 s(100.00%) 12. (0.00000) RY*( 3)Cl 1 s(100.00%) 13. (0.00000) RY*( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 7)Cl 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(11)Cl 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*(12)Cl 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*(13)Cl 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*(14)Cl 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*(15)Cl 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*(16)Cl 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*(17)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(18)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(19)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(20)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*(21)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(22)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*(23)Cl 1 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 33. (0.00000) RY*(24)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(25)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(26)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 ======================================================================================== 7. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3)Cl 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl) 1. CR ( 1)Cl 1 1.00000 -101.59616 2. CR ( 2)Cl 1 1.00000 -9.50892 3. CR ( 3)Cl 1 1.00000 -7.26426 4. CR ( 4)Cl 1 1.00000 -7.26963 5. CR ( 5)Cl 1 1.00000 -7.26426 6. LP ( 1)Cl 1 1.00000 -0.80105 7. LP ( 2)Cl 1 1.00000 -0.34277 8. LP ( 3)Cl 1 1.00000 -0.34277 9. LP*( 4)Cl 1 0.00000 0.37552 10. RY*( 1)Cl 1 0.00000 103.31924 11. RY*( 2)Cl 1 0.00000 8.42041 12. RY*( 3)Cl 1 0.00000 113.50875 13. RY*( 4)Cl 1 0.00000 0.22411 14. RY*( 5)Cl 1 0.00000 2.34794 15. RY*( 6)Cl 1 0.00000 23.11163 16. RY*( 7)Cl 1 0.00000 2.76220 17. RY*( 8)Cl 1 0.00000 -0.25083 18. RY*( 9)Cl 1 0.00000 0.22744 19. RY*( 10)Cl 1 0.00000 2.34686 20. RY*( 11)Cl 1 0.00000 23.10072 21. RY*( 12)Cl 1 0.00000 2.76005 22. RY*( 13)Cl 1 0.00000 0.22411 23. RY*( 14)Cl 1 0.00000 2.34794 24. RY*( 15)Cl 1 0.00000 23.11163 25. RY*( 16)Cl 1 0.00000 2.76220 26. RY*( 17)Cl 1 0.00000 0.48608 27. RY*( 18)Cl 1 0.00000 2.26468 28. RY*( 19)Cl 1 0.00000 0.48113 29. RY*( 20)Cl 1 0.00000 2.27174 30. RY*( 21)Cl 1 0.00000 0.48608 31. RY*( 22)Cl 1 0.00000 2.26468 32. RY*( 23)Cl 1 0.00000 0.49053 33. RY*( 24)Cl 1 0.00000 2.26694 34. RY*( 25)Cl 1 0.00000 0.48427 35. RY*( 26)Cl 1 0.00000 2.27014 ------------------------------- Total Lewis 8.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.50000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\UB3LYP\6-311+G(2d,p)\Cl1(2)\BESSELMAN\19-Mar-2 023\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\Cl\\0,2\Cl\\Version=ES64L-G16RevC.01\HF=-460.167055\S2=0.7525 12\S2-1=0.\S2A=0.750001\RMSD=2.769e-09\Dipole=0.,0.,0.\Quadrupole=-0.5 705199,1.1410397,-0.5705199,0.,0.,0.\PG=OH [O(Cl1)]\\@ The archive entry for this job was punched. The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 19 08:49:38 2023.