Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33272/Gau-1495397.inp" -scrdir="/scratch/webmo-1704971/33272/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1495398. 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 20-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; -- Ca -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ca Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 20 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Ca Framework group OH[O(Ca)] 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 20 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 0.2026990000D+06 0.5269920678D-03 0.3038250000D+05 0.4087376988D-02 0.6915080000D+04 0.2127751391D-01 0.1959020000D+04 0.8667204763D-01 0.6409360000D+03 0.2822344541D+00 0.2339770000D+03 0.6897501847D+00 S 2 1.00 0.000000000000 0.9228920000D+02 0.5977186729D+00 0.3725450000D+02 0.4379457071D+00 S 1 1.00 0.000000000000 0.9131980000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3817790000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1049350000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4286600000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.6282260000D-01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2601620000D-01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.7100000000D-02 0.1000000000D+01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1019760000D+04 0.2275735688D-01 0.2415960000D+03 0.1839504955D+00 0.7763700000D+02 0.8591441916D+00 P 3 1.00 0.000000000000 0.2911540000D+02 0.2592508519D+00 0.1176260000D+02 0.4637859070D+00 0.4922890000D+01 0.3938252946D+00 P 1 1.00 0.000000000000 0.1906450000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.7369000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2764200000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.6027000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1791000000D-01 0.1000000000D+01 D 3 1.00 0.000000000000 0.1508000000D+02 0.6622122194D-01 0.3926000000D+01 0.3191639365D+00 0.1233000000D+01 0.7637408846D+00 D 1 1.00 0.000000000000 0.5200000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1300000000D+00 0.1000000000D+01 **** There are 18 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 48 basis functions, 81 primitive gaussians, 51 cartesian basis functions 10 alpha electrons 10 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= 48 RedAO= T EigKep= 1.89D-02 NBF= 15 3 3 3 0 8 8 8 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 15 3 3 3 0 8 8 8 ExpMin= 7.10D-03 ExpMax= 2.03D+05 ExpMxC= 6.92D+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: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=1574040. 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. SCF Done: E(RB3LYP) = -677.576027248 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0014 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -145.38845 -15.44302 -12.57793 -12.57793 -12.57793 Alpha occ. eigenvalues -- -1.82399 -1.09812 -1.09812 -1.09812 -0.15422 Alpha virt. eigenvalues -- -0.03773 -0.03773 -0.03773 -0.02471 -0.02471 Alpha virt. eigenvalues -- -0.02471 -0.02471 -0.02471 -0.00112 0.01046 Alpha virt. eigenvalues -- 0.01046 0.01046 0.07836 0.07836 0.07836 Alpha virt. eigenvalues -- 0.08292 0.37217 0.37217 0.37217 0.37217 Alpha virt. eigenvalues -- 0.37217 0.70290 0.70290 0.70290 1.51019 Alpha virt. eigenvalues -- 1.99831 1.99831 1.99831 1.99831 1.99831 Alpha virt. eigenvalues -- 4.09997 4.09997 4.09997 14.24665 108.26644 Alpha virt. eigenvalues -- 108.26644 108.26644 317.22706 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -145.38845 -15.44302 -12.57793 -12.57793 -12.57793 1 1 Ca 1S 0.38458 -0.12078 0.00000 0.00000 0.00000 2 2S 0.68569 -0.34073 0.00000 0.00000 0.00000 3 3S 0.03366 0.52258 0.00000 0.00000 0.00000 4 4S -0.01316 0.57039 0.00000 0.00000 0.00000 5 5S 0.00520 0.06419 0.00000 0.00000 0.00000 6 6S -0.00249 -0.01613 0.00000 0.00000 0.00000 7 7S 0.00082 0.00449 0.00000 0.00000 0.00000 8 8S -0.00055 -0.00301 0.00000 0.00000 0.00000 9 9S 0.00014 0.00075 0.00000 0.00000 0.00000 10 9PX 0.00000 0.00000 0.00000 -0.00018 0.00000 11 9PY 0.00000 0.00000 0.00000 0.00000 -0.00018 12 9PZ 0.00000 0.00000 -0.00018 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 0.09580 0.00000 14 10PY 0.00000 0.00000 0.00000 0.00000 0.09580 15 10PZ 0.00000 0.00000 0.09580 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 0.91422 0.00000 17 11PY 0.00000 0.00000 0.00000 0.00000 0.91422 18 11PZ 0.00000 0.00000 0.91422 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 0.08375 0.00000 20 12PY 0.00000 0.00000 0.00000 0.00000 0.08375 21 12PZ 0.00000 0.00000 0.08375 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 -0.00621 0.00000 23 13PY 0.00000 0.00000 0.00000 0.00000 -0.00621 24 13PZ 0.00000 0.00000 -0.00621 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00242 0.00000 26 14PY 0.00000 0.00000 0.00000 0.00000 0.00242 27 14PZ 0.00000 0.00000 0.00242 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 -0.00073 0.00000 29 15PY 0.00000 0.00000 0.00000 0.00000 -0.00073 30 15PZ 0.00000 0.00000 -0.00073 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00042 0.00000 32 16PY 0.00000 0.00000 0.00000 0.00000 0.00042 33 16PZ 0.00000 0.00000 0.00042 0.00000 0.00000 34 17D 0 -0.00000 -0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--O Eigenvalues -- -1.82399 -1.09812 -1.09812 -1.09812 -0.15422 1 1 Ca 1S 0.04338 0.00000 0.00000 0.00000 -0.01173 2 2S 0.13029 0.00000 0.00000 0.00000 -0.03547 3 3S -0.28220 0.00000 0.00000 0.00000 0.07966 4 4S -0.45740 0.00000 0.00000 0.00000 0.14013 5 5S 0.56214 0.00000 0.00000 0.00000 -0.22341 6 6S 0.66521 0.00000 0.00000 0.00000 -0.37932 7 7S 0.04106 0.00000 0.00000 0.00000 0.80216 8 8S -0.02120 0.00000 0.00000 0.00000 0.34305 9 9S 0.00476 0.00000 0.00000 0.00000 0.01246 10 9PX 0.00000 0.00096 0.00000 0.00000 0.00000 11 9PY 0.00000 0.00000 0.00096 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 0.00096 0.00000 13 10PX 0.00000 -0.03274 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 -0.03274 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 -0.03274 0.00000 16 11PX 0.00000 -0.33900 0.00000 0.00000 0.00000 17 11PY 0.00000 0.00000 -0.33900 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 -0.33900 0.00000 19 12PX 0.00000 0.28644 0.00000 0.00000 0.00000 20 12PY 0.00000 0.00000 0.28644 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.28644 0.00000 22 13PX 0.00000 0.59506 0.00000 0.00000 0.00000 23 13PY 0.00000 0.00000 0.59506 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 0.59506 0.00000 25 14PX 0.00000 0.28025 0.00000 0.00000 0.00000 26 14PY 0.00000 0.00000 0.28025 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.28025 0.00000 28 15PX 0.00000 0.01021 0.00000 0.00000 0.00000 29 15PY 0.00000 0.00000 0.01021 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 0.01021 0.00000 31 16PX 0.00000 -0.00259 0.00000 0.00000 0.00000 32 16PY 0.00000 0.00000 -0.00259 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 -0.00259 0.00000 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 -0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (T1U)--V (T1U)--V (T1U)--V (T2G)--V (T2G)--V Eigenvalues -- -0.03773 -0.03773 -0.03773 -0.02471 -0.02471 1 1 Ca 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 8S 0.00000 0.00000 0.00000 0.00000 0.00000 9 9S 0.00000 0.00000 0.00000 0.00000 0.00000 10 9PX 0.03251 0.00000 0.00000 0.00000 0.00000 11 9PY 0.00000 0.03251 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.03251 0.00000 0.00000 13 10PX 0.00639 0.00000 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00639 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00639 0.00000 0.00000 16 11PX 0.06639 0.00000 0.00000 0.00000 0.00000 17 11PY 0.00000 0.06639 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.06639 0.00000 0.00000 19 12PX -0.06317 0.00000 0.00000 0.00000 0.00000 20 12PY 0.00000 -0.06317 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00000 -0.06317 0.00000 0.00000 22 13PX -0.15936 0.00000 0.00000 0.00000 0.00000 23 13PY 0.00000 -0.15936 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00000 -0.15936 0.00000 0.00000 25 14PX -0.02063 0.00000 0.00000 0.00000 0.00000 26 14PY 0.00000 -0.02063 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00000 -0.02063 0.00000 0.00000 28 15PX 0.58690 0.00000 0.00000 0.00000 0.00000 29 15PY 0.00000 0.58690 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.58690 0.00000 0.00000 31 16PX 0.50500 0.00000 0.00000 0.00000 0.00000 32 16PY 0.00000 0.50500 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.50500 0.00000 0.00000 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.37848 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.37848 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.33351 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.33351 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.59145 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.59145 0.00000 16 17 18 19 20 (T2G)--V (EG)--V (EG)--V (A1G)--V (T1U)--V Eigenvalues -- -0.02471 -0.02471 -0.02471 -0.00112 0.01046 1 1 Ca 1S 0.00000 -0.00000 -0.00000 0.00369 0.00000 2 2S 0.00000 -0.00000 -0.00000 0.01117 0.00000 3 3S 0.00000 -0.00000 0.00000 -0.02502 0.00000 4 4S 0.00000 0.00000 -0.00000 -0.04505 0.00000 5 5S 0.00000 -0.00000 0.00000 0.07421 0.00000 6 6S 0.00000 -0.00000 -0.00000 0.12497 0.00000 7 7S 0.00000 0.00000 -0.00000 -0.30388 0.00000 8 8S 0.00000 -0.00000 0.00000 -0.60057 0.00000 9 9S 0.00000 0.00000 -0.00000 1.36751 0.00000 10 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 0.00000 1.39280 13 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00265 16 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 0.00000 -0.02739 19 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0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 14PY 0.15710 27 14PZ 0.00000 0.15710 28 15PX -0.00000 0.00000 0.00021 29 15PY 0.00294 -0.00000 0.00000 0.00021 30 15PZ -0.00000 0.00294 -0.00000 -0.00000 0.00021 31 16PX 0.00000 0.00000 -0.00003 0.00000 0.00000 32 16PY -0.00023 -0.00000 -0.00000 -0.00003 -0.00000 33 16PZ -0.00000 -0.00023 0.00000 0.00000 -0.00003 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 16PX 0.00001 32 16PY -0.00000 0.00001 33 16PZ -0.00000 0.00000 0.00001 34 17D 0 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 -0.00000 40 18D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 -0.00000 -0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 -0.00000 45 19D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 -0.00000 -0.00000 48 19D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 36 37 38 39 40 36 17D-1 0.00000 37 17D+2 0.00000 0.00000 38 17D-2 -0.00000 0.00000 0.00000 39 18D 0 -0.00000 0.00000 0.00000 0.00000 40 18D+1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 41 18D-1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 42 18D+2 0.00000 0.00000 -0.00000 0.00000 -0.00000 43 18D-2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 44 19D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 -0.00000 -0.00000 47 19D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 48 19D-2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 41 42 43 44 45 41 18D-1 0.00000 42 18D+2 0.00000 0.00000 43 18D-2 0.00000 -0.00000 0.00000 44 19D 0 0.00000 0.00000 -0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 48 19D-2 0.00000 -0.00000 0.00000 0.00000 -0.00000 46 47 48 46 19D-1 0.00000 47 19D+2 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 Ca 1S 0.70661 2 2S 1.25689 3 3S 0.98982 4 4S 0.98217 5 5S 0.91159 6 6S 1.12364 7 7S 1.40689 8 8S 0.60667 9 9S 0.01572 10 9PX 0.00005 11 9PY 0.00005 12 9PZ 0.00005 13 10PX 0.09798 14 10PY 0.09798 15 10PZ 0.09798 16 11PX 1.84732 17 11PY 1.84732 18 11PZ 1.84732 19 12PX 0.47364 20 12PY 0.47364 21 12PZ 0.47364 22 13PX 1.12282 23 13PY 1.12282 24 13PZ 1.12282 25 14PX 0.45273 26 14PY 0.45273 27 14PZ 0.45273 28 15PX 0.00589 29 15PY 0.00589 30 15PZ 0.00589 31 16PX -0.00043 32 16PY -0.00043 33 16PZ -0.00043 34 17D 0 0.00000 35 17D+1 0.00000 36 17D-1 0.00000 37 17D+2 0.00000 38 17D-2 0.00000 39 18D 0 0.00000 40 18D+1 0.00000 41 18D-1 0.00000 42 18D+2 0.00000 43 18D-2 0.00000 44 19D 0 0.00000 45 19D+1 0.00000 46 19D-1 0.00000 47 19D+2 0.00000 48 19D-2 0.00000 Condensed to atoms (all electrons): 1 1 Ca 20.000000 Mulliken charges: 1 1 Ca 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ca 0.000000 Electronic spatial extent (au): = 52.9216 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= -23.7271 YY= -23.7271 ZZ= -23.7271 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0000 YY= -0.0000 ZZ= -0.0000 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= -89.2949 YYYY= -89.2949 ZZZZ= -89.2949 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -29.7650 XXZZ= -29.7650 YYZZ= -29.7650 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-1.603548420983D+03 KE= 6.766364439176D+02 Symmetry AG KE= 4.592773815305D+02 Symmetry B1G KE= 4.932930374225D-60 Symmetry B2G KE= 4.820976275716D-60 Symmetry B3G KE= 5.614611699416D-60 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 7.245302079570D+01 Symmetry B2U KE= 7.245302079570D+01 Symmetry B3U KE= 7.245302079570D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -145.388449 190.814666 2 (A1G)--O -15.443018 32.029826 3 (T1U)--O -12.577934 31.129884 4 (T1U)--O -12.577934 31.129884 5 (T1U)--O -12.577934 31.129884 6 (A1G)--O -1.823987 6.175455 7 (T1U)--O -1.098124 5.096627 8 (T1U)--O -1.098124 5.096627 9 (T1U)--O -1.098124 5.096627 10 (A1G)--O -0.154218 0.618744 11 (T1U)--V -0.037733 0.294591 12 (T1U)--V -0.037733 0.294591 13 (T1U)--V -0.037733 0.294591 14 (T2G)--V -0.024706 1.889305 15 (T2G)--V -0.024706 1.889305 16 (T2G)--V -0.024706 1.889305 17 (EG)--V -0.024706 1.889305 18 (EG)--V -0.024706 1.889305 19 (A1G)--V -0.001121 0.082507 20 (T1U)--V 0.010461 0.069143 21 (T1U)--V 0.010461 0.069143 22 (T1U)--V 0.010461 0.069143 23 (T1U)--V 0.078359 0.399607 24 (T1U)--V 0.078359 0.399607 25 (T1U)--V 0.078359 0.399607 26 (A1G)--V 0.082917 0.534884 27 (T2G)--V 0.372168 2.342749 28 (T2G)--V 0.372168 2.342749 29 (T2G)--V 0.372168 2.342749 30 (EG)--V 0.372168 2.342749 31 (EG)--V 0.372168 2.342749 32 (T1U)--V 0.702903 3.144434 33 (T1U)--V 0.702903 3.144434 34 (T1U)--V 0.702903 3.144434 35 (A1G)--V 1.510195 7.610137 36 (T2G)--V 1.998315 7.024463 37 (T2G)--V 1.998315 7.024463 38 (T2G)--V 1.998315 7.024463 39 (EG)--V 1.998315 7.024463 40 (EG)--V 1.998315 7.024463 41 (T1U)--V 4.099965 15.595287 42 (T1U)--V 4.099965 15.595287 43 (T1U)--V 4.099965 15.595287 44 (A1G)--V 14.246648 54.108243 45 (T1U)--V 108.266437 259.583487 46 (T1U)--V 108.266437 259.583487 47 (T1U)--V 108.266437 259.583487 48 (A1G)--V 317.227057 799.846577 Total kinetic energy from orbitals= 6.766364439176D+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 /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: Ca Storage needed: 7428 in NPA, 12002 in NBO ( 104857591 available) GSVD: LWork= -888 too small for GESVD, short by 6930 words or 6930 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ca 1 S Cor( 4S) 2.00000 -9.74369 2 Ca 1 S Cor( 2S) 2.00000 -20.90964 3 Ca 1 S Cor( 1S) 2.00000 -119.64899 4 Ca 1 S Val( 3S) 2.00000 -12.50736 5 Ca 1 S Ryd( 5S) 0.00000 8.79431 6 Ca 1 S Ryd( 9S) 0.00000 161.58465 7 Ca 1 S Ryd( 6S) 0.00000 18.49735 8 Ca 1 S Ryd( 8S) 0.00000 103.33581 9 Ca 1 S Ryd( 7S) 0.00000 40.85357 10 Ca 1 px Cor( 2p) 2.00000 -12.07726 11 Ca 1 px Cor( 3p) 2.00000 -1.59880 12 Ca 1 px Ryd( 7p) 0.00000 19.30097 13 Ca 1 px Ryd( 6p) 0.00000 9.16911 14 Ca 1 px Ryd( 4p) 0.00000 0.03307 15 Ca 1 px Ryd( 9p) 0.00000 42.93645 16 Ca 1 px Ryd( 8p) 0.00000 39.10006 17 Ca 1 px Ryd( 5p) 0.00000 2.58074 18 Ca 1 py Cor( 2p) 2.00000 -12.07726 19 Ca 1 py Cor( 3p) 2.00000 -1.59880 20 Ca 1 py Ryd( 7p) 0.00000 19.30097 21 Ca 1 py Ryd( 6p) 0.00000 9.16911 22 Ca 1 py Ryd( 4p) 0.00000 0.03307 23 Ca 1 py Ryd( 9p) 0.00000 42.93645 24 Ca 1 py Ryd( 8p) 0.00000 39.10006 25 Ca 1 py Ryd( 5p) 0.00000 2.58074 26 Ca 1 pz Cor( 2p) 2.00000 -12.07726 27 Ca 1 pz Cor( 3p) 2.00000 -1.59880 28 Ca 1 pz Ryd( 7p) 0.00000 19.30097 29 Ca 1 pz Ryd( 6p) 0.00000 9.16911 30 Ca 1 pz Ryd( 4p) 0.00000 0.03307 31 Ca 1 pz Ryd( 9p) 0.00000 42.93645 32 Ca 1 pz Ryd( 8p) 0.00000 39.10006 33 Ca 1 pz Ryd( 5p) 0.00000 2.58074 34 Ca 1 dxy Ryd( 5d) 0.00000 1.87986 35 Ca 1 dxy Ryd( 4d) 0.00000 0.40850 36 Ca 1 dxy Ryd( 3d) 0.00000 0.05742 37 Ca 1 dxz Ryd( 5d) 0.00000 1.87986 38 Ca 1 dxz Ryd( 4d) 0.00000 0.40850 39 Ca 1 dxz Ryd( 3d) 0.00000 0.05742 40 Ca 1 dyz Ryd( 5d) 0.00000 1.87986 41 Ca 1 dyz Ryd( 4d) 0.00000 0.40850 42 Ca 1 dyz Ryd( 3d) 0.00000 0.05742 43 Ca 1 dx2y2 Ryd( 5d) 0.00000 1.87986 44 Ca 1 dx2y2 Ryd( 4d) 0.00000 0.40850 45 Ca 1 dx2y2 Ryd( 3d) 0.00000 0.05742 46 Ca 1 dz2 Ryd( 5d) 0.00000 1.87986 47 Ca 1 dz2 Ryd( 4d) 0.00000 0.40850 48 Ca 1 dz2 Ryd( 3d) 0.00000 0.05742 WARNING: Population inversion found on atom Ca 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ca 1 -0.00000 18.00000 2.00000 0.00000 20.00000 ======================================================================= * Total * -0.00000 18.00000 2.00000 0.00000 20.00000 Natural Population -------------------------------------------------------- Core 18.00000 (100.0000% of 18) Valence 2.00000 (100.0000% of 2) Natural Minimal Basis 20.00000 (100.0000% of 20) Natural Rydberg Basis 0.00000 ( 0.0000% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ca 1 [core] 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 20.00000 0.00000 9 0 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 18.00000 (100.000% of 18) Valence Lewis 2.00000 (100.000% of 2) ================== ============================ Total Lewis 20.00000 (100.000% of 20) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 20) Rydberg non-Lewis 0.00000 ( 0.000% of 20) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) CR ( 1)Ca 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 2. (2.00000) CR ( 2)Ca 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 3. (2.00000) CR ( 3)Ca 1 s(100.00%) 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 4. (2.00000) CR ( 4)Ca 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (2.00000) CR ( 5)Ca 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 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 6. (2.00000) CR ( 6)Ca 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 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 7. (2.00000) CR ( 7)Ca 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 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 8. (2.00000) CR ( 8)Ca 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 0.0000 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 9. (2.00000) CR ( 9)Ca 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 0.0000 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 10. (2.00000) LP ( 1)Ca 1 s(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.00000) RY*( 1)Ca 1 s(100.00%) 12. (0.00000) RY*( 2)Ca 1 s(100.00%) 13. (0.00000) RY*( 3)Ca 1 s(100.00%) 14. (0.00000) RY*( 4)Ca 1 s(100.00%) 15. (0.00000) RY*( 5)Ca 1 s(100.00%) 16. (0.00000) RY*( 6)Ca 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*( 7)Ca 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 8)Ca 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 9)Ca 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(10)Ca 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*(11)Ca 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*(12)Ca 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*(13)Ca 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*(14)Ca 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*(15)Ca 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*(16)Ca 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*(17)Ca 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(18)Ca 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(19)Ca 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*(20)Ca 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(21)Ca 1 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*(22)Ca 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(23)Ca 1 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*(24)Ca 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(25)Ca 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY*(26)Ca 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(27)Ca 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(28)Ca 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*(29)Ca 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(30)Ca 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(31)Ca 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(32)Ca 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(33)Ca 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(34)Ca 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(35)Ca 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(36)Ca 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(37)Ca 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(38)Ca 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 ======================================================================================== None exceeding thresholds 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Ca) 1. CR ( 1)Ca 1 2.00000 -9.74369 2. CR ( 2)Ca 1 2.00000 -20.90964 3. CR ( 3)Ca 1 2.00000 -119.64899 4. CR ( 4)Ca 1 2.00000 -12.07726 5. CR ( 5)Ca 1 2.00000 -1.59880 6. CR ( 6)Ca 1 2.00000 -12.07726 7. CR ( 7)Ca 1 2.00000 -1.59880 8. CR ( 8)Ca 1 2.00000 -12.07726 9. CR ( 9)Ca 1 2.00000 -1.59880 10. LP ( 1)Ca 1 2.00000 -12.50736 11. RY*( 1)Ca 1 0.00000 8.79431 12. RY*( 2)Ca 1 0.00000 161.58465 13. RY*( 3)Ca 1 0.00000 18.49735 14. RY*( 4)Ca 1 0.00000 103.33581 15. RY*( 5)Ca 1 0.00000 40.85357 16. RY*( 6)Ca 1 0.00000 19.30097 17. RY*( 7)Ca 1 0.00000 9.16911 18. RY*( 8)Ca 1 0.00000 0.03307 19. RY*( 9)Ca 1 0.00000 42.93645 20. RY*( 10)Ca 1 0.00000 39.10006 21. RY*( 11)Ca 1 0.00000 2.58074 22. RY*( 12)Ca 1 0.00000 19.30097 23. RY*( 13)Ca 1 0.00000 9.16911 24. RY*( 14)Ca 1 0.00000 0.03307 25. RY*( 15)Ca 1 0.00000 42.93645 26. RY*( 16)Ca 1 0.00000 39.10006 27. RY*( 17)Ca 1 0.00000 2.58074 28. RY*( 18)Ca 1 0.00000 19.30097 29. RY*( 19)Ca 1 0.00000 9.16911 30. RY*( 20)Ca 1 0.00000 0.03307 31. RY*( 21)Ca 1 0.00000 42.93645 32. RY*( 22)Ca 1 0.00000 39.10006 33. RY*( 23)Ca 1 0.00000 2.58074 34. RY*( 24)Ca 1 0.00000 1.87986 35. RY*( 25)Ca 1 0.00000 0.40850 36. RY*( 26)Ca 1 0.00000 0.05742 37. RY*( 27)Ca 1 0.00000 1.87986 38. RY*( 28)Ca 1 0.00000 0.40850 39. RY*( 29)Ca 1 0.00000 0.05742 40. RY*( 30)Ca 1 0.00000 1.87986 41. RY*( 31)Ca 1 0.00000 0.40850 42. RY*( 32)Ca 1 0.00000 0.05742 43. RY*( 33)Ca 1 0.00000 1.87986 44. RY*( 34)Ca 1 0.00000 0.40850 45. RY*( 35)Ca 1 0.00000 0.05742 46. RY*( 36)Ca 1 0.00000 1.87986 47. RY*( 37)Ca 1 0.00000 0.40850 48. RY*( 38)Ca 1 0.00000 0.05742 ------------------------------- Total Lewis 20.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 20.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\Ca1\BESSELMAN\20-Mar-2023 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\Ca\\0,1\Ca\\Version=ES64L-G16RevC.01\State=1-A1G\HF=-677.5760272 \RMSD=3.538e-09\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=OH [O( Ca1)]\\@ The archive entry for this job was punched. THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 1.9 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 Mon Mar 20 12:17:29 2023.