Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33275/Gau-1495549.inp" -scrdir="/scratch/webmo-1704971/33275/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1495550. 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 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; ------------ Ti (triplet) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ti Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 22 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Ti Framework group OH[O(Ti)] 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 22 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 0.2060820000D+06 0.5673151380D-03 0.3122680000D+05 0.4379672866D-02 0.7199320000D+04 0.2242029425D-01 0.2048750000D+04 0.9063426645D-01 0.6707900000D+03 0.2890357165D+00 0.2436500000D+03 0.6803470061D+00 S 1 1.00 0.000000000000 0.9592500000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.3981010000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1222050000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.5008820000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285690000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5128060000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.8557600000D-01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3330200000D-01 0.1000000000D+01 S 1 1.00 0.000000000000 0.9991000000D-02 0.1000000000D+01 P 5 1.00 0.000000000000 0.1264700000D+04 0.3122017423D-02 0.3012300000D+03 0.2516579464D-01 0.9697770000D+02 0.1184178291D+00 0.3637270000D+02 0.3522190030D+00 0.1478140000D+02 0.6219379661D+00 P 1 1.00 0.000000000000 0.6274650000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.2478780000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1016180000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3981620000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1015610000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3405400000D-01 0.1000000000D+01 D 3 1.00 0.000000000000 0.2599240000D+02 0.5411706153D-01 0.7086340000D+01 0.2873032281D+00 0.2348710000D+01 0.7854540223D+00 D 1 1.00 0.000000000000 0.8001980000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2620490000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.7200000000D-01 0.1000000000D+01 F 1 1.00 0.000000000000 0.1380000000D+01 0.1000000000D+01 F 1 1.00 0.000000000000 0.3450000000D+00 0.1000000000D+01 **** There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 13 symmetry adapted cartesian basis functions of B3U symmetry. There are 18 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 11 symmetry adapted basis functions of B2U symmetry. There are 11 symmetry adapted basis functions of B3U symmetry. 65 basis functions, 104 primitive gaussians, 75 cartesian basis functions 11 alpha electrons 11 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= 65 RedAO= T EigKep= 1.13D-02 NBF= 18 4 4 4 2 11 11 11 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 4 4 2 11 11 11 ExpMin= 9.99D-03 ExpMax= 2.06D+05 ExpMxC= 7.20D+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) (T2G) Virtual (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) Keep R1 ints in memory in symmetry-blocked form, NReq=4272144. 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. 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(RB3LYP) = -849.290555451 A.U. after 12 cycles NFock= 12 Conv=0.11D-08 -V/T= 2.0011 SCF density gives NOpUse= 8 NOpAll= 48. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (?B) (?B) (?B) (?C) (?A) Virtual (?A) (?C) (?C) (?A) (?D) (?D) (?D) (?A) (?A) (?D) (?D) (?D) (?C) (?A) (?C) (?C) (?A) (?A) (T2G) (T2G) (T2G) (?A) (?D) (?D) (?D) (A2U) (?D) (?D) (?D) (?D) (?D) (?D) (?A) (?A) (T2G) (T2G) (T2G) (?A) (?B) (?B) (?B) (A2U) (?B) (?B) (?B) (?B) (?B) (?B) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -178.87842 -19.88772 -16.62895 -16.59784 -16.59784 Alpha occ. eigenvalues -- -2.38313 -1.52466 -1.47833 -1.47833 -0.18431 Alpha occ. eigenvalues -- -0.17770 Alpha virt. eigenvalues -- -0.11510 -0.10047 -0.10047 -0.06550 -0.04049 Alpha virt. eigenvalues -- -0.03426 -0.03426 0.00250 0.12238 0.12756 Alpha virt. eigenvalues -- 0.13501 0.13501 0.13505 0.13602 0.13902 Alpha virt. eigenvalues -- 0.13902 0.14826 0.82420 0.83238 0.83297 Alpha virt. eigenvalues -- 0.83297 0.85793 0.93739 0.93889 0.93889 Alpha virt. eigenvalues -- 0.93923 0.95374 0.95374 0.95428 1.09435 Alpha virt. eigenvalues -- 1.11904 1.11904 1.77969 3.50524 3.51758 Alpha virt. eigenvalues -- 3.51758 3.53511 3.55441 3.73317 3.73937 Alpha virt. eigenvalues -- 3.73937 3.75092 3.75950 3.78059 3.78059 Alpha virt. eigenvalues -- 5.44964 5.49627 5.49627 17.63064 24.00658 Alpha virt. eigenvalues -- 24.05146 24.05146 108.48746 595.79279 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -178.87842 -19.88772 -16.62895 -16.59784 -16.59784 1 1 Ti 1S 0.44092 -0.14353 0.00000 0.00000 0.00000 2 2S 0.41548 -0.22458 0.00000 0.00000 0.00000 3 3S 0.23980 -0.12318 0.00000 0.00000 0.00000 4 4S 0.01896 0.47966 0.00000 0.00000 0.00000 5 5S -0.00391 0.62741 0.00000 0.00000 0.00000 6 6S 0.00121 0.06228 0.00000 0.00000 0.00000 7 7S -0.00060 -0.01605 0.00000 0.00000 0.00000 8 8S 0.00021 0.00466 0.00000 0.00000 0.00000 9 9S -0.00014 -0.00303 0.00000 0.00000 0.00000 10 10S 0.00004 0.00084 0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 0.00000 0.68488 0.00000 12 11PY 0.00000 0.00000 0.68424 0.00000 0.00000 13 11PZ 0.00000 0.00000 0.00000 0.00000 0.68488 14 12PX 0.00000 0.00000 0.00000 0.35198 0.00000 15 12PY 0.00000 0.00000 0.35255 0.00000 0.00000 16 12PZ 0.00000 0.00000 0.00000 0.00000 0.35198 17 13PX 0.00000 0.00000 0.00000 0.08412 0.00000 18 13PY 0.00000 0.00000 0.08437 0.00000 0.00000 19 13PZ 0.00000 0.00000 0.00000 0.00000 0.08412 20 14PX 0.00000 0.00000 0.00000 -0.00814 0.00000 21 14PY 0.00000 0.00000 -0.00825 0.00000 0.00000 22 14PZ 0.00000 0.00000 0.00000 0.00000 -0.00814 23 15PX 0.00000 0.00000 0.00000 0.00342 0.00000 24 15PY 0.00000 0.00000 0.00340 0.00000 0.00000 25 15PZ 0.00000 0.00000 0.00000 0.00000 0.00342 26 16PX 0.00000 0.00000 0.00000 -0.00105 0.00000 27 16PY 0.00000 0.00000 -0.00105 0.00000 0.00000 28 16PZ 0.00000 0.00000 0.00000 0.00000 -0.00105 29 17PX 0.00000 0.00000 0.00000 0.00039 0.00000 30 17PY 0.00000 0.00000 0.00039 0.00000 0.00000 31 17PZ 0.00000 0.00000 0.00000 0.00000 0.00039 32 18D 0 -0.00000 -0.00066 0.00000 0.00000 0.00000 33 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 18D+2 -0.00000 -0.00115 0.00000 0.00000 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 0.00000 0.00028 0.00000 0.00000 0.00000 38 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 19D+2 0.00000 0.00049 0.00000 0.00000 0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 -0.00000 -0.00012 0.00000 0.00000 0.00000 43 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 20D+2 -0.00000 -0.00021 0.00000 0.00000 0.00000 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 0.00000 0.00004 0.00000 0.00000 0.00000 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 21D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 21D+2 0.00000 0.00006 0.00000 0.00000 0.00000 51 21D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 22F 0 0.00000 0.00000 0.00000 0.00000 -0.00025 53 22F+1 0.00000 0.00000 0.00000 0.00015 0.00000 54 22F-1 0.00000 0.00000 -0.00016 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 0.00000 -0.00019 0.00000 58 22F-3 0.00000 0.00000 -0.00021 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 0.00000 0.00004 60 23F+1 0.00000 0.00000 0.00000 0.00001 0.00000 61 23F-1 0.00000 0.00000 0.00004 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00000 0.00004 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 0.00000 0.00006 0.00000 65 23F-3 0.00000 0.00000 0.00005 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -2.38313 -1.52466 -1.47833 -1.47833 -0.18431 1 1 Ti 1S 0.05343 0.00000 0.00000 0.00000 0.00000 2 2S 0.08753 0.00000 0.00000 0.00000 0.00000 3 3S 0.05330 0.00000 0.00000 0.00000 0.00000 4 4S -0.27507 0.00000 0.00000 0.00000 0.00000 5 5S -0.49185 0.00000 0.00000 0.00000 0.00000 6 6S 0.66144 0.00000 0.00000 0.00000 0.00000 7 7S 0.58072 0.00000 0.00000 0.00000 0.00000 8 8S 0.02090 0.00000 0.00000 0.00000 0.00000 9 9S -0.00855 0.00000 0.00000 0.00000 0.00000 10 10S 0.00199 0.00000 0.00000 0.00000 0.00000 11 11PX 0.00000 0.00000 -0.26520 0.00000 0.00000 12 11PY 0.00000 -0.26585 0.00000 0.00000 0.00000 13 11PZ 0.00000 0.00000 0.00000 -0.26520 0.00000 14 12PX 0.00000 0.00000 -0.13301 0.00000 0.00000 15 12PY 0.00000 -0.13415 0.00000 0.00000 0.00000 16 12PZ 0.00000 0.00000 0.00000 -0.13301 0.00000 17 13PX 0.00000 0.00000 0.29637 0.00000 0.00000 18 13PY 0.00000 0.29688 0.00000 0.00000 0.00000 19 13PZ 0.00000 0.00000 0.00000 0.29637 0.00000 20 14PX 0.00000 0.00000 0.56524 0.00000 0.00000 21 14PY 0.00000 0.57190 0.00000 0.00000 0.00000 22 14PZ 0.00000 0.00000 0.00000 0.56524 0.00000 23 15PX 0.00000 0.00000 0.29571 0.00000 0.00000 24 15PY 0.00000 0.28826 0.00000 0.00000 0.00000 25 15PZ 0.00000 0.00000 0.00000 0.29571 0.00000 26 16PX 0.00000 0.00000 0.01484 0.00000 0.00000 27 16PY 0.00000 0.01357 0.00000 0.00000 0.00000 28 16PZ 0.00000 0.00000 0.00000 0.01484 0.00000 29 17PX 0.00000 0.00000 -0.00210 0.00000 0.00000 30 17PY 0.00000 -0.00172 0.00000 0.00000 0.00000 31 17PZ 0.00000 0.00000 0.00000 -0.00210 0.00000 32 18D 0 -0.00434 0.00000 0.00000 0.00000 0.00000 33 18D+1 0.00000 0.00000 0.00000 0.00000 0.39762 34 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 18D+2 -0.00752 0.00000 0.00000 0.00000 0.00000 36 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 19D 0 -0.00486 0.00000 0.00000 0.00000 0.00000 38 19D+1 0.00000 0.00000 0.00000 0.00000 0.41656 39 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 19D+2 -0.00841 0.00000 0.00000 0.00000 0.00000 41 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 20D 0 0.00042 0.00000 0.00000 0.00000 0.00000 43 20D+1 0.00000 0.00000 0.00000 0.00000 0.38474 44 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 20D+2 0.00073 0.00000 0.00000 0.00000 0.00000 46 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 21D 0 -0.00020 0.00000 0.00000 0.00000 0.00000 48 21D+1 0.00000 0.00000 0.00000 0.00000 0.16336 49 21D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 21D+2 -0.00035 0.00000 0.00000 0.00000 0.00000 51 21D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 22F 0 0.00000 0.00000 0.00000 -0.00495 0.00000 53 22F+1 0.00000 0.00000 0.00088 0.00000 0.00000 54 22F-1 0.00000 -0.00439 0.00000 0.00000 0.00000 55 22F+2 0.00000 0.00000 0.00000 -0.00272 0.00000 56 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 22F+3 0.00000 0.00000 -0.00558 0.00000 0.00000 58 22F-3 0.00000 -0.00567 0.00000 0.00000 0.00000 59 23F 0 0.00000 0.00000 0.00000 -0.00270 0.00000 60 23F+1 0.00000 0.00000 0.00257 0.00000 0.00000 61 23F-1 0.00000 -0.00123 0.00000 0.00000 0.00000 62 23F+2 0.00000 0.00000 0.00000 0.00117 0.00000 63 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000 64 23F+3 0.00000 0.00000 -0.00142 0.00000 0.00000 65 23F-3 0.00000 -0.00159 0.00000 0.00000 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.17770 -0.11510 -0.10047 -0.10047 -0.06550 1 1 Ti 1S -0.01381 -0.00276 0.00000 0.00000 0.00000 2 2S -0.02282 -0.00458 0.00000 0.00000 0.00000 3 3S -0.01384 -0.00270 0.00000 0.00000 -0.00000 4 4S 0.07412 0.01457 0.00000 0.00000 0.00000 5 5S 0.14403 0.02940 0.00000 0.00000 -0.00000 6 6S -0.25909 -0.05245 0.00000 0.00000 0.00000 7 7S -0.32658 -0.07749 0.00000 0.00000 -0.00000 8 8S 0.72291 0.15457 0.00000 0.00000 -0.00000 9 9S 0.39063 0.14629 0.00000 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0.00000 65 23F-3 -0.00000 0.00000 -0.00000 -0.00000 0.00001 Gross orbital populations: 1 1 1 Ti 1S 0.83739 2 2S 0.81150 3 3S 0.31141 4 4S 0.88490 5 5S 1.10271 6 6S 1.06935 7 7S 0.95866 8 8S 1.18712 9 9S 0.67730 10 10S 0.01566 11 11PX 1.38689 12 11PY 1.38603 13 11PZ 1.38689 14 12PX 0.56204 15 12PY 0.56273 16 12PZ 0.56204 17 13PX 0.49399 18 13PY 0.49597 19 13PZ 0.49399 20 14PX 1.05966 21 14PY 1.07272 22 14PZ 1.05966 23 15PX 0.48752 24 15PY 0.47351 25 15PZ 0.48752 26 16PX 0.01029 27 16PY 0.00930 28 16PZ 0.01029 29 17PX -0.00050 30 17PY -0.00040 31 17PZ -0.00050 32 18D 0 0.00854 33 18D+1 0.53889 34 18D-1 0.00000 35 18D+2 0.02561 36 18D-2 0.00000 37 19D 0 0.01234 38 19D+1 0.73160 39 19D-1 0.00000 40 19D+2 0.03701 41 19D-2 0.00000 42 20D 0 0.01186 43 20D+1 0.59343 44 20D-1 0.00000 45 20D+2 0.03557 46 20D-2 0.00000 47 21D 0 0.00327 48 21D+1 0.13608 49 21D-1 0.00000 50 21D+2 0.00982 51 21D-2 0.00000 52 22F 0 0.00006 53 22F+1 0.00000 54 22F-1 0.00004 55 22F+2 0.00001 56 22F-2 0.00000 57 22F+3 0.00007 58 22F-3 0.00007 59 23F 0 0.00002 60 23F+1 0.00001 61 23F-1 0.00001 62 23F+2 0.00000 63 23F-2 0.00000 64 23F+3 0.00001 65 23F-3 0.00001 Condensed to atoms (all electrons): 1 1 Ti 22.000000 Mulliken charges: 1 1 Ti -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ti -0.000000 Electronic spatial extent (au): = 47.1118 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= -20.5769 YY= -22.2132 ZZ= -20.5769 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5454 YY= -1.0909 ZZ= 0.5454 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= -54.5529 YYYY= -69.2049 ZZZZ= -54.5529 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -20.4832 XXZZ= -20.2096 YYZZ= -20.4832 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-2.011382943701D+03 KE= 8.483633364706D+02 Symmetry AG KE= 5.624035980355D+02 Symmetry B1G KE= 1.599553711315D-32 Symmetry B2G KE= 7.140674556242D+00 Symmetry B3G KE= 1.599553711315D-32 Symmetry AU KE= 1.271143635192D-36 Symmetry B1U KE= 9.293669961332D+01 Symmetry B2U KE= 9.294566465225D+01 Symmetry B3U KE= 9.293669961332D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -178.878423 231.691649 2 (A1G)--O -19.887721 40.303089 3 (T1U)--O -16.628946 39.372051 4 (T1U)--O -16.597843 39.412432 5 (T1U)--O -16.597843 39.412432 6 O -2.383130 8.229183 7 O -1.524658 7.100781 8 O -1.478332 7.055918 9 O -1.478332 7.055918 10 O -0.184312 3.570337 11 O -0.177700 0.977878 12 V -0.115095 3.256822 13 V -0.100473 3.369181 14 V -0.100473 3.369181 15 V -0.065497 3.150491 16 V -0.040490 0.409218 17 V -0.034259 0.373970 18 V -0.034259 0.373970 19 V 0.002496 0.113283 20 V 0.122383 0.737814 21 V 0.127559 0.790402 22 V 0.135010 0.811430 23 V 0.135010 0.811430 24 V 0.135048 0.855930 25 V 0.136015 0.940217 26 V 0.139023 0.991479 27 V 0.139023 0.991479 28 V 0.148260 1.119437 29 V 0.824204 3.362636 30 (T2G)--V 0.832378 3.346458 31 (T2G)--V 0.832971 3.387677 32 (T2G)--V 0.832971 3.387677 33 V 0.857931 3.449235 34 V 0.937387 1.584552 35 V 0.938892 1.575894 36 V 0.938892 1.575894 37 (A2U)--V 0.939229 1.574446 38 V 0.953737 1.578132 39 V 0.953737 1.578132 40 V 0.954283 1.573953 41 V 1.094347 4.709471 42 V 1.119038 4.755856 43 V 1.119038 4.755856 44 V 1.779692 9.127999 45 V 3.505241 11.419526 46 (T2G)--V 3.517582 11.433559 47 (T2G)--V 3.517582 11.433559 48 (T2G)--V 3.535105 11.409172 49 V 3.554414 11.462733 50 V 3.733169 6.622050 51 V 3.739374 6.621848 52 V 3.739374 6.621848 53 (A2U)--V 3.750920 6.621271 54 V 3.759502 6.621763 55 V 3.780593 6.622579 56 V 3.780593 6.622579 57 V 5.449644 17.158698 58 V 5.496268 17.174154 59 V 5.496268 17.174154 60 (A1G)--V 17.630644 61.341149 61 (T1U)--V 24.006585 72.403951 62 (T1U)--V 24.051457 72.364678 63 (T1U)--V 24.051457 72.364678 64 (A1G)--V 108.487457 254.572746 65 (A1G)--V 595.792791 1189.865324 Total kinetic energy from orbitals= 8.483633364706D+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: Ti (triplet) Storage needed: 13325 in NPA, 21777 in NBO ( 104857591 available) GSVD: LWork= -569 too small for GESVD, short by 9734 words or 9734 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ti 1 S Cor( 1S) 2.00000 -178.87601 2 Ti 1 S Cor( 2S) 2.00000 -19.80292 3 Ti 1 S Cor( 3S) 1.99986 -2.46448 4 Ti 1 S Val( 4S) 1.85612 -0.17834 5 Ti 1 S Ryd( 7S) 0.00000 92.27636 6 Ti 1 S Ryd(10S) 0.00000 376.05949 7 Ti 1 S Ryd( 6S) 0.00000 8.29512 8 Ti 1 S Ryd( 5S) 0.00000 2.21844 9 Ti 1 S Ryd( 8S) 0.00000 102.94454 10 Ti 1 S Ryd( 9S) 0.00000 142.02179 11 Ti 1 px Cor( 2p) 2.00000 -16.58658 12 Ti 1 px Cor( 3p) 1.99990 -1.48940 13 Ti 1 px Val( 5p) 0.00001 0.64372 14 Ti 1 px Ryd( 7p) 0.00000 12.51077 15 Ti 1 px Ryd( 4p) 0.00000 0.04961 16 Ti 1 px Ryd( 8p) 0.00000 15.79223 17 Ti 1 px Ryd( 6p) 0.00000 1.77090 18 Ti 1 py Cor( 2p) 2.00000 -16.61746 19 Ti 1 py Cor( 3p) 1.99984 -1.53583 20 Ti 1 py Val( 5p) 0.00003 0.61556 21 Ti 1 py Ryd( 7p) 0.00000 12.46815 22 Ti 1 py Ryd( 4p) 0.00000 0.04821 23 Ti 1 py Ryd( 8p) 0.00000 15.74588 24 Ti 1 py Ryd( 6p) 0.00000 1.75939 25 Ti 1 pz Cor( 2p) 2.00000 -16.58658 26 Ti 1 pz Cor( 3p) 1.99990 -1.48940 27 Ti 1 pz Val( 5p) 0.00001 0.64372 28 Ti 1 pz Ryd( 7p) 0.00000 12.51077 29 Ti 1 pz Ryd( 4p) 0.00000 0.04961 30 Ti 1 pz Ryd( 8p) 0.00000 15.79223 31 Ti 1 pz Ryd( 6p) 0.00000 1.77090 32 Ti 1 dxy Val( 3d) 0.00000 -0.09991 33 Ti 1 dxy Ryd( 4d) 0.00000 0.43212 34 Ti 1 dxy Ryd( 5d) 0.00000 0.82568 35 Ti 1 dxy Ryd( 6d) 0.00000 3.23122 36 Ti 1 dxz Val( 3d) 1.99997 -0.18430 37 Ti 1 dxz Ryd( 4d) 0.00003 0.42744 38 Ti 1 dxz Ryd( 5d) 0.00000 0.82675 39 Ti 1 dxz Ryd( 6d) 0.00000 3.24833 40 Ti 1 dyz Val( 3d) 0.00000 -0.09991 41 Ti 1 dyz Ryd( 4d) 0.00000 0.43212 42 Ti 1 dyz Ryd( 5d) 0.00000 0.82568 43 Ti 1 dyz Ryd( 6d) 0.00000 3.23122 44 Ti 1 dx2y2 Val( 3d) 0.10757 -0.10558 45 Ti 1 dx2y2 Ryd( 4d) 0.00043 0.43141 46 Ti 1 dx2y2 Ryd( 5d) 0.00001 0.82575 47 Ti 1 dx2y2 Ryd( 6d) 0.00000 3.23086 48 Ti 1 dz2 Val( 3d) 0.03586 -0.07728 49 Ti 1 dz2 Ryd( 4d) 0.00014 0.44783 50 Ti 1 dz2 Ryd( 5d) 0.00000 0.83180 51 Ti 1 dz2 Ryd( 6d) 0.00000 3.25520 52 Ti 1 f(0) Ryd( 5f) 0.00008 2.64971 53 Ti 1 f(0) Ryd( 4f) 0.00000 2.06968 54 Ti 1 f(C1) Ryd( 5f) 0.00001 2.65547 55 Ti 1 f(C1) Ryd( 4f) 0.00001 2.07061 56 Ti 1 f(S1) Ryd( 5f) 0.00005 2.63535 57 Ti 1 f(S1) Ryd( 4f) 0.00000 2.06228 58 Ti 1 f(C2) Ryd( 5f) 0.00001 2.63449 59 Ti 1 f(C2) Ryd( 4f) 0.00001 2.05879 60 Ti 1 f(S2) Ryd( 5f) 0.00000 2.63267 61 Ti 1 f(S2) Ryd( 4f) 0.00000 2.05748 62 Ti 1 f(C3) Ryd( 5f) 0.00008 2.62873 63 Ti 1 f(C3) Ryd( 4f) 0.00000 2.05786 64 Ti 1 f(S3) Ryd( 5f) 0.00008 2.62878 65 Ti 1 f(S3) Ryd( 4f) 0.00000 2.05807 WARNING: Population inversion found on atom Ti 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ti 1 -0.00000 17.99950 3.99956 0.00094 22.00000 ======================================================================= * Total * -0.00000 17.99950 3.99956 0.00094 22.00000 Natural Population -------------------------------------------------------- Core 17.99950 ( 99.9972% of 18) Valence 3.99956 ( 99.9891% of 4) Natural Minimal Basis 21.99906 ( 99.9957% of 22) Natural Rydberg Basis 0.00094 ( 0.0043% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ti 1 [core]4S( 1.86)3d( 2.14) 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 21.99950 0.00050 9 0 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 17.99950 ( 99.997% of 18) Valence Lewis 4.00000 (100.000% of 4) ================== ============================ Total Lewis 21.99950 ( 99.998% of 22) ----------------------------------------------------- Valence non-Lewis 0.00050 ( 0.002% of 22) Rydberg non-Lewis 0.00000 ( 0.000% of 22) ================== ============================ Total non-Lewis 0.00050 ( 0.002% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) CR ( 1)Ti 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 0.0000 2. (2.00000) CR ( 2)Ti 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 0.0000 3. (1.99986) CR ( 3)Ti 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 0.0000 0.0000 0.0000 0.0000 0.0000 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)Ti 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 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99990) CR ( 5)Ti 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 0.0000 6. (2.00000) CR ( 6)Ti 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 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99984) CR ( 7)Ti 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 0.0000 0.0000 0.0000 0.0000 0.0000 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)Ti 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 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 9. (1.99990) CR ( 9)Ti 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 0.0000 0.0000 0.0000 0.0000 0.0000 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)Ti 1 s( 92.81%)p 0.00( 0.00%)d 0.08( 7.19%) 0.0000 0.0000 -0.0000 0.9634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2319 -0.0129 -0.0007 0.0000 -0.1339 -0.0075 -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 11. (2.00000) LP ( 2)Ti 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0040 -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 0.0000 12. (0.00016) LP*( 3)Ti 1 s( 0.00%)p 1.00( 17.17%)d 0.00( 0.00%) f 4.82( 82.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.4144 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 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5566 -0.0277 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7186 -0.0358 13. (0.00014) LP*( 4)Ti 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0466 0.8469 -0.1750 0.0046 -0.0269 0.4889 -0.1010 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.00010) LP*( 5)Ti 1 s( 0.00%)p 1.00( 6.66%)d 0.00( 0.00%) f14.02( 93.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2581 -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 -0.3370 -0.2498 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8682 -0.0601 0.0000 0.0000 15. (0.00010) LP*( 6)Ti 1 s( 0.00%)p 1.00( 6.66%)d 0.00( 0.00%) f14.02( 93.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.2581 -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 0.8928 0.1055 0.0000 0.0000 -0.0000 0.0000 0.2653 -0.2343 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 16. (0.00000) LP*( 7)Ti 1 s(100.00%) 17. (0.00000) LP*( 8)Ti 1 s(100.00%) 18. (0.00000) LP*( 9)Ti 1 s( 0.00%)p 1.00( 91.88%)d 0.00( 0.00%) f 0.09( 8.12%) 19. (0.00000) RY*( 1)Ti 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 20. (0.00000) RY*( 2)Ti 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*( 3)Ti 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 4)Ti 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 5)Ti 1 s( 0.00%)p 1.00( 64.34%)d 0.00( 0.00%) f 0.55( 35.66%) 24. (0.00000) RY*( 6)Ti 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 25. (0.00000) RY*( 7)Ti 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 8)Ti 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 9)Ti 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(10)Ti 1 s( 0.00%)p 1.00( 92.29%)d 0.00( 0.00%) f 0.08( 7.71%) 29. (0.00000) RY*(11)Ti 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 30. (0.00000) RY*(12)Ti 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(13)Ti 1 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*(14)Ti 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(15)Ti 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(16)Ti 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(17)Ti 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY*(18)Ti 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(19)Ti 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*(20)Ti 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*(21)Ti 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22)Ti 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)Ti 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)Ti 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25)Ti 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26)Ti 1 s( 5.49%)p 0.00( 0.00%)d17.20( 94.51%) 45. (0.00000) RY*(27)Ti 1 s(100.00%) 46. (0.00000) RY*(28)Ti 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29)Ti 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(30)Ti 1 s( 1.70%)p 0.00( 0.00%)d57.96( 98.30%) 49. (0.00000) RY*(31)Ti 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(32)Ti 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(33)Ti 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(34)Ti 1 s(100.00%) 53. (0.00000) RY*(35)Ti 1 s( 0.00%)p 1.00( 0.10%)d 0.00( 0.00%) f99.99( 99.90%) 54. (0.00000) RY*(36)Ti 1 s( 0.00%)p 1.00( 0.99%)d 0.00( 0.00%) f99.99( 99.01%) 55. (0.00000) RY*(37)Ti 1 s( 0.00%)p 1.00( 0.45%)d 0.00( 0.00%) f99.99( 99.55%) 56. (0.00000) RY*(38)Ti 1 s( 0.00%)p 1.00( 18.41%)d 0.00( 0.00%) f 4.43( 81.59%) 57. (0.00000) RY*(39)Ti 1 s( 0.00%)p 1.00( 0.06%)d 0.00( 0.00%) f99.99( 99.94%) 58. (0.00000) RY*(40)Ti 1 s( 0.00%)p 1.00( 0.57%)d 0.00( 0.00%) f99.99( 99.43%) 59. (0.00000) RY*(41)Ti 1 s( 0.00%)p 1.00( 0.39%)d 0.00( 0.00%) f99.99( 99.61%) 60. (0.00000) RY*(42)Ti 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 61. (0.00000) RY*(43)Ti 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 62. (0.00000) RY*(44)Ti 1 s(100.00%) 63. (0.00000) RY*(45)Ti 1 s( 0.00%)p 1.00( 0.02%)d 0.00( 0.00%) f99.99( 99.98%) 64. (0.00000) RY*(46)Ti 1 s(100.00%) 65. (0.00000) RY*(47)Ti 1 s( 0.00%)p 1.00( 0.02%)d 0.00( 0.00%) f99.99( 99.98%) 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 (Ti) 1. CR ( 1)Ti 1 2.00000 -178.87601 2. CR ( 2)Ti 1 2.00000 -19.80292 3. CR ( 3)Ti 1 1.99986 -2.46448 4. CR ( 4)Ti 1 2.00000 -16.58658 5. CR ( 5)Ti 1 1.99990 -1.48940 6. CR ( 6)Ti 1 2.00000 -16.61746 7. CR ( 7)Ti 1 1.99984 -1.53583 8. CR ( 8)Ti 1 2.00000 -16.58658 9. CR ( 9)Ti 1 1.99990 -1.48940 10. LP ( 1)Ti 1 2.00000 -0.18334 11. LP ( 2)Ti 1 2.00000 -0.18431 12. LP*( 3)Ti 1 0.00016 2.38635 13. LP*( 4)Ti 1 0.00014 0.53287 14. LP*( 5)Ti 1 0.00010 2.37722 15. LP*( 6)Ti 1 0.00010 2.37722 16. LP*( 7)Ti 1 0.00000 102.94454 17. LP*( 8)Ti 1 0.00000 142.02179 18. LP*( 9)Ti 1 0.00000 0.80481 19. RY*( 1)Ti 1 0.00000 12.51070 20. RY*( 2)Ti 1 0.00000 0.04961 21. RY*( 3)Ti 1 0.00000 15.79223 22. RY*( 4)Ti 1 0.00000 1.77090 23. RY*( 5)Ti 1 0.00000 1.33555 24. RY*( 6)Ti 1 0.00000 12.46798 25. RY*( 7)Ti 1 0.00000 0.04821 26. RY*( 8)Ti 1 0.00000 15.74588 27. RY*( 9)Ti 1 0.00000 1.75939 28. RY*( 10)Ti 1 0.00000 0.80005 29. RY*( 11)Ti 1 0.00000 12.51070 30. RY*( 12)Ti 1 0.00000 0.04961 31. RY*( 13)Ti 1 0.00000 15.79223 32. RY*( 14)Ti 1 0.00000 1.77090 33. RY*( 15)Ti 1 0.00000 -0.09991 34. RY*( 16)Ti 1 0.00000 0.43212 35. RY*( 17)Ti 1 0.00000 0.82568 36. RY*( 18)Ti 1 0.00000 3.23122 37. RY*( 19)Ti 1 0.00000 0.42745 38. RY*( 20)Ti 1 0.00000 0.82675 39. RY*( 21)Ti 1 0.00000 3.24833 40. RY*( 22)Ti 1 0.00000 -0.09991 41. RY*( 23)Ti 1 0.00000 0.43212 42. RY*( 24)Ti 1 0.00000 0.82568 43. RY*( 25)Ti 1 0.00000 3.23122 44. RY*( 26)Ti 1 0.00000 -0.10211 45. RY*( 27)Ti 1 0.00000 92.27636 46. RY*( 28)Ti 1 0.00000 0.71644 47. RY*( 29)Ti 1 0.00000 3.22920 48. RY*( 30)Ti 1 0.00000 -0.07498 49. RY*( 31)Ti 1 0.00000 0.48333 50. RY*( 32)Ti 1 0.00000 0.80559 51. RY*( 33)Ti 1 0.00000 3.25465 52. RY*( 34)Ti 1 0.00000 376.05949 53. RY*( 35)Ti 1 0.00000 2.37233 54. RY*( 36)Ti 1 0.00000 2.62648 55. RY*( 37)Ti 1 0.00000 2.33261 56. RY*( 38)Ti 1 0.00000 2.31526 57. RY*( 39)Ti 1 0.00000 1.97470 58. RY*( 40)Ti 1 0.00000 2.60837 59. RY*( 41)Ti 1 0.00000 1.89850 60. RY*( 42)Ti 1 0.00000 2.63267 61. RY*( 43)Ti 1 0.00000 2.05748 62. RY*( 44)Ti 1 0.00000 8.29512 63. RY*( 45)Ti 1 0.00000 1.91534 64. RY*( 46)Ti 1 0.00000 2.21844 65. RY*( 47)Ti 1 0.00000 1.98835 ------------------------------- Total Lewis 21.99950 ( 99.9977%) Valence non-Lewis 0.00050 ( 0.0023%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 22.00000 (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)\Ti1\BESSELMAN\20-Mar-2023 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\Ti (triplet)\\0,1\Ti\\Version=ES64L-G16RevC.01\HF=-849.2905555\R MSD=1.069e-09\Dipole=0.,0.,0.\Quadrupole=0.4055205,-0.8110409,0.405520 5,0.,0.,0.\PG=OH [O(Ti1)]\\@ The archive entry for this job was punched. I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 2.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 20 12:18:44 2023.