Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33233/Gau-1480525.inp" -scrdir="/scratch/webmo-1704971/33233/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1480526. 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 18-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; ----------- C (triplet) ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 C Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry C(3) Framework group OH[O(C)] 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 6 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 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** There are 11 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 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 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 4 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 27 basis functions, 42 primitive gaussians, 29 cartesian basis functions 4 alpha electrons 2 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= 27 RedAO= T EigKep= 7.70D-02 NBF= 9 2 2 2 0 4 4 4 NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 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) Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) Beta Orbitals: Occupied (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=939650. 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. SCF Done: E(UB3LYP) = -37.8574403799 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0027 = 0.0000 = 0.0000 = 1.0000 = 2.0037 S= 1.0012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0037, after 2.0000 SCF density gives NOpUse= 8 NOpAll= 48. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (?A) (?B) (?B) Virtual (?B) (A1G) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (T2G) (?A) (T2G) (T2G) (?A) (T1U) (T1U) (T1U) (T2G) (EG) (T2G) (T2G) (EG) (A1G) Beta Orbitals: Occupied (A1G) (?A) Virtual (?B) (?B) (?B) (A1G) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (T2G) (T2G) (T2G) (?A) (T1U) (T1U) (T1U) (?A) (T2G) (T2G) (T2G) (?A) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -10.30501 -0.59066 -0.26979 -0.26979 Alpha virt. eigenvalues -- -0.15784 0.03386 0.07001 0.07001 0.07758 Alpha virt. eigenvalues -- 0.51292 0.51292 0.53190 0.62111 0.63826 Alpha virt. eigenvalues -- 0.63826 0.64187 0.64187 0.65067 2.60648 Alpha virt. eigenvalues -- 2.60648 2.62987 3.14542 3.14542 3.15919 Alpha virt. eigenvalues -- 3.15919 3.18074 23.14019 Beta occ. eigenvalues -- -10.27577 -0.48159 Beta virt. eigenvalues -- -0.12931 -0.08512 -0.08512 0.04311 0.08061 Beta virt. eigenvalues -- 0.09009 0.09009 0.54601 0.57667 0.57667 Beta virt. eigenvalues -- 0.66592 0.68109 0.68632 0.68632 0.71282 Beta virt. eigenvalues -- 0.71282 2.64850 2.69314 2.69314 3.22689 Beta virt. eigenvalues -- 3.24161 3.24161 3.28558 3.28558 23.17099 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O O O O V Eigenvalues -- -10.30501 -0.59066 -0.26979 -0.26979 -0.15784 1 1 C 1S 0.56214 -0.13205 0.00000 0.00000 0.00000 2 2S 0.46492 -0.21102 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.30474 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.27377 5 2PZ 0.00000 0.00000 0.30474 0.00000 0.00000 6 3S 0.01415 0.62614 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.46211 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.42174 9 3PZ 0.00000 0.00000 0.46211 0.00000 0.00000 10 4S -0.00727 0.49232 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.41036 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.44319 13 4PZ 0.00000 0.00000 0.41036 0.00000 0.00000 14 5S 0.00250 0.00068 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.05405 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.11732 17 5PZ 0.00000 0.00000 0.05405 0.00000 0.00000 18 6D 0 0.00037 0.00354 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00064 0.00613 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00003 0.00436 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00005 0.00754 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--V V V V V Eigenvalues -- 0.03386 0.07001 0.07001 0.07758 0.51292 1 1 C 1S 0.04165 0.00000 0.00000 0.00000 0.00000 2 2S 0.06621 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.12080 0.00000 -0.25537 4 2PY 0.00000 0.00000 0.00000 -0.13402 0.00000 5 2PZ 0.00000 -0.12080 0.00000 0.00000 0.00000 6 3S -0.18413 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.13766 0.00000 -0.87179 8 3PY 0.00000 0.00000 0.00000 -0.15861 0.00000 9 3PZ 0.00000 -0.13766 0.00000 0.00000 0.00000 10 4S -0.80404 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.38230 0.00000 1.62472 12 4PY 0.00000 0.00000 0.00000 -0.44880 0.00000 13 4PZ 0.00000 -0.38230 0.00000 0.00000 0.00000 14 5S 1.46561 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 1.17829 0.00000 -0.75060 16 5PY 0.00000 0.00000 0.00000 1.18671 0.00000 17 5PZ 0.00000 1.17829 0.00000 0.00000 0.00000 18 6D 0 -0.00096 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00167 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00059 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00102 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V (T2G)--V V Eigenvalues -- 0.51292 0.53190 0.62111 0.63826 0.63826 1 1 C 1S 0.00000 0.00000 0.12306 0.00000 0.00000 2 2S 0.00000 0.00000 0.24941 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.25999 0.00000 0.00000 0.00000 5 2PZ -0.25537 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -1.85880 0.00000 -0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.90819 0.00000 0.00000 0.00000 9 3PZ -0.87179 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 2.47712 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 1.60393 0.00000 0.00000 0.00000 13 4PZ 1.62472 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 -1.05497 0.00000 -0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 -0.73102 0.00000 0.00000 0.00000 17 5PZ -0.75060 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 -0.00326 0.00000 0.01174 19 6D+1 0.00000 0.00000 0.00000 0.01355 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 -0.00564 0.00000 -0.00678 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 -0.04823 0.00000 0.86059 24 7D+1 0.00000 0.00000 0.00000 0.99372 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 -0.08353 0.00000 -0.49686 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T2G)--V (T2G)--V V (T1U)--V (T1U)--V Eigenvalues -- 0.64187 0.64187 0.65067 2.60648 2.60648 1 1 C 1S 0.00000 0.00000 0.01390 0.00000 0.00000 2 2S 0.00000 0.00000 0.02741 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -1.31352 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -1.31352 0.00000 6 3S 0.00000 0.00000 -0.19376 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.59649 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 1.59649 0.00000 10 4S 0.00000 0.00000 0.24004 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.87741 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.87741 0.00000 14 5S 0.00000 0.00000 -0.10243 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.28893 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.28893 0.00000 18 6D 0 0.00000 0.00000 0.00359 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.01052 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00623 0.00000 0.00000 22 6D-2 0.00000 0.01052 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.49583 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.99514 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.85880 0.00000 0.00000 27 7D-2 0.00000 0.99514 0.00000 0.00000 0.00000 21 22 23 24 25 (T1U)--V (T2G)--V (EG)--V (T2G)--V (T2G)--V Eigenvalues -- 2.62987 3.14542 3.14542 3.15919 3.15919 1 1 C 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -1.31814 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.58540 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 -0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.86815 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 -0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.28589 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.97411 0.00000 0.00000 19 6D+1 0.00000 1.12480 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 1.12484 21 6D+2 0.00000 0.00000 -0.56240 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 1.12484 0.00000 23 7D 0 0.00000 0.00000 -0.45652 0.00000 0.00000 24 7D+1 0.00000 -0.52715 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 -0.52447 26 7D+2 0.00000 0.00000 0.26357 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 -0.52447 0.00000 26 27 (EG)--V (A1G)--V Eigenvalues -- 3.18074 23.14019 1 1 C 1S 0.00104 -2.02429 2 2S 0.00253 2.16117 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.00000 5 2PZ 0.00000 0.00000 6 3S -0.01382 -0.41007 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 9 3PZ 0.00000 0.00000 10 4S 0.00837 0.32563 11 4PX 0.00000 0.00000 12 4PY 0.00000 0.00000 13 4PZ 0.00000 0.00000 14 5S -0.00297 -0.11566 15 5PX 0.00000 0.00000 16 5PY 0.00000 0.00000 17 5PZ 0.00000 0.00000 18 6D 0 0.56241 -0.00003 19 6D+1 0.00000 0.00000 20 6D-1 0.00000 0.00000 21 6D+2 0.97412 -0.00006 22 6D-2 0.00000 0.00000 23 7D 0 -0.26106 0.00003 24 7D+1 0.00000 0.00000 25 7D-1 0.00000 0.00000 26 7D+2 -0.45217 0.00006 27 7D-2 0.00000 0.00000 Beta Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O O V V V Eigenvalues -- -10.27577 -0.48159 -0.12931 -0.08512 -0.08512 1 1 C 1S 0.56358 -0.12727 0.00000 0.00000 0.00000 2 2S 0.46453 -0.19990 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.24886 4 2PY 0.00000 0.00000 0.26578 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.24886 0.00000 6 3S 0.01094 0.57070 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.35784 8 3PY 0.00000 0.00000 0.39554 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.35784 0.00000 10 4S -0.00588 0.52622 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 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-0.00000 0.00000 25 7D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 -0.00000 0.00000 -0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6D+2 0.00011 22 6D-2 -0.00000 0.00000 23 7D 0 -0.00000 0.00000 0.00014 24 7D+1 -0.00000 0.00000 0.00000 -0.00000 25 7D-1 -0.00000 0.00000 -0.00000 0.00000 0.00000 26 7D+2 0.00009 -0.00000 -0.00000 -0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 26 7D+2 0.00041 27 7D-2 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.10567 0.55236 0.55331 -0.00096 2 2S 0.88405 0.44216 0.44188 0.00028 3 2PX 0.20994 0.20994 0.00000 0.20994 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.20994 0.20994 0.00000 0.20994 6 3S 1.05116 0.55399 0.49717 0.05681 7 3PX 0.43172 0.43172 0.00000 0.43172 8 3PY 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.43172 0.43172 0.00000 0.43172 10 4S 0.94015 0.45070 0.48945 -0.03874 11 4PX 0.33433 0.33433 0.00000 0.33433 12 4PY 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.33433 0.33433 0.00000 0.33433 14 5S 0.01802 0.00061 0.01741 -0.01681 15 5PX 0.02401 0.02401 0.00000 0.02401 16 5PY 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.02401 0.02401 0.00000 0.02401 18 6D 0 0.00007 0.00002 0.00005 -0.00003 19 6D+1 -0.00000 -0.00000 -0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 -0.00000 21 6D+2 0.00021 0.00006 0.00015 -0.00009 22 6D-2 0.00000 0.00000 0.00000 -0.00000 23 7D 0 0.00017 0.00003 0.00014 -0.00012 24 7D+1 -0.00000 -0.00000 -0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.00000 26 7D+2 0.00051 0.00008 0.00043 -0.00035 27 7D-2 0.00000 0.00000 0.00000 -0.00000 Condensed to atoms (all electrons): 1 1 C 6.000000 Atomic-Atomic Spin Densities. 1 1 C 2.000000 Mulliken charges and spin densities: 1 2 1 C -0.000000 2.000000 Sum of Mulliken charges = -0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.000000 2.000000 Electronic spatial extent (au): = 14.0808 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= -6.9829 YY= -4.9733 ZZ= -6.9829 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6699 YY= 1.3397 ZZ= -0.6699 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= -9.8182 YYYY= -5.2499 ZZZZ= -9.8182 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -2.5109 XXZZ= -3.2727 YYZZ= -2.5109 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-8.822716241597D+01 KE= 3.775423497953D+01 Symmetry AG KE= 3.518325591370D+01 Symmetry B1G KE= 9.517253748532D-36 Symmetry B2G KE=-3.995405488339D-52 Symmetry B3G KE= 9.517253748533D-36 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.285489532912D+00 Symmetry B2U KE= 4.819813756236D-33 Symmetry B3U KE= 1.285489532912D+00 Symmetry AG SP=-3.594178881041D-15 Symmetry B1G SP=-3.288915607954D-36 Symmetry B2G SP= 1.677657815971D-52 Symmetry B3G SP=-3.288915607954D-36 Symmetry AU SP= 0.000000000000D+00 Symmetry B1U SP= 1.000000000000D+00 Symmetry B2U SP= 3.749399456655D-33 Symmetry B3U SP= 1.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.305011 15.950824 2 O -0.590664 1.683885 3 O -0.269794 1.285490 4 O -0.269794 1.285490 5 V -0.157844 1.113017 6 (A1G)--V 0.033861 0.284422 7 V 0.070011 0.273074 8 V 0.070011 0.273074 9 V 0.077579 0.326958 10 V 0.512916 1.418285 11 V 0.512916 1.418285 12 V 0.531902 1.493206 13 V 0.621107 2.310792 14 (T2G)--V 0.638264 1.104211 15 V 0.638264 1.104211 16 (T2G)--V 0.641869 1.102167 17 (T2G)--V 0.641869 1.102167 18 V 0.650673 1.116045 19 (T1U)--V 2.606476 6.213085 20 (T1U)--V 2.606476 6.213085 21 (T1U)--V 2.629874 6.256752 22 (T2G)--V 3.145425 4.896565 23 (EG)--V 3.145425 4.896565 24 (T2G)--V 3.159190 4.898610 25 (T2G)--V 3.159190 4.898610 26 (EG)--V 3.180737 4.900190 27 (A1G)--V 23.140192 60.101500 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -10.275766 15.999211 2 O -0.481585 1.549335 3 V -0.129311 1.044183 4 V -0.085121 0.923201 5 V -0.085121 0.923201 6 (A1G)--V 0.043114 0.294781 7 V 0.080610 0.361208 8 V 0.090090 0.426183 9 V 0.090090 0.426183 10 V 0.546013 1.529245 11 V 0.576667 1.579599 12 V 0.576667 1.579599 13 V 0.665921 2.148286 14 V 0.681092 1.380256 15 (T2G)--V 0.686320 1.095796 16 (T2G)--V 0.686320 1.095796 17 (T2G)--V 0.712819 1.093539 18 V 0.712819 1.093539 19 (T1U)--V 2.648503 6.255298 20 (T1U)--V 2.693139 6.260950 21 (T1U)--V 2.693139 6.260950 22 V 3.226887 4.903930 23 (T2G)--V 3.241606 4.904981 24 (T2G)--V 3.241606 4.904981 25 (T2G)--V 3.285580 4.907237 26 V 3.285580 4.907237 27 (A1G)--V 23.170990 60.071857 Total kinetic energy from orbitals= 3.775423497953D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.03003 16.87770 6.02238 5.62979 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.717000 -1.433999 0.717000 -------------------------------------------------------- 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 -1.4340 -192.429 -68.663 -64.187 -0.0000 1.0000 0.0000 1 C(13) Bbb 0.7170 96.214 34.332 32.094 1.0000 0.0000 0.0000 Bcc 0.7170 96.214 34.332 32.094 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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: C (triplet) Storage needed: 2415 in NPA, 3917 in NBO ( 104857591 available) GSVD: LWork= -415 too small for GESVD, short by 2505 words or 2505 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 2.00000 2 C 1 S Val( 2S) 1.99806 3 C 1 S Ryd( 3S) 0.00099 4 C 1 S Ryd( 4S) 0.00000 5 C 1 S Ryd( 5S) 0.00000 6 C 1 px Val( 2p) 1.00000 7 C 1 px Ryd( 5p) 0.00000 8 C 1 px Ryd( 4p) 0.00000 9 C 1 px Ryd( 3p) 0.00000 10 C 1 py Val( 2p) 0.00000 11 C 1 py Ryd( 4p) 0.00000 12 C 1 py Ryd( 5p) 0.00000 13 C 1 py Ryd( 3p) 0.00000 14 C 1 pz Val( 2p) 1.00000 15 C 1 pz Ryd( 5p) 0.00000 16 C 1 pz Ryd( 4p) 0.00000 17 C 1 pz Ryd( 3p) 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 19 C 1 dxy Ryd( 4d) 0.00000 20 C 1 dxz Ryd( 4d) 0.00000 21 C 1 dxz Ryd( 3d) 0.00000 22 C 1 dyz Ryd( 3d) 0.00000 23 C 1 dyz Ryd( 4d) 0.00000 24 C 1 dx2y2 Ryd( 3d) 0.00071 25 C 1 dx2y2 Ryd( 4d) 0.00000 26 C 1 dz2 Ryd( 3d) 0.00024 27 C 1 dz2 Ryd( 4d) 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.00000 2.00000 3.99806 0.00194 6.00000 ======================================================================= * Total * -0.00000 2.00000 3.99806 0.00194 6.00000 Natural Population -------------------------------------------------------- Core 2.00000 (100.0000% of 2) Valence 3.99806 ( 99.9516% of 4) Natural Minimal Basis 5.99806 ( 99.9677% of 6) Natural Rydberg Basis 0.00194 ( 0.0323% of 6) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 2.00)2p( 2.00) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.00000 -10.30030 2 C 1 S Val( 2S) 0.99932 -0.59464 3 C 1 S Ryd( 3S) 0.00049 0.23134 4 C 1 S Ryd( 4S) 0.00000 8.85096 5 C 1 S Ryd( 5S) 0.00000 14.71282 6 C 1 px Val( 2p) 1.00000 -0.26979 7 C 1 px Ryd( 5p) 0.00000 2.37958 8 C 1 px Ryd( 4p) 0.00000 0.68911 9 C 1 px Ryd( 3p) 0.00000 0.12071 10 C 1 py Val( 2p) 0.00000 -0.15480 11 C 1 py Ryd( 5p) 0.00000 2.39181 12 C 1 py Ryd( 4p) 0.00000 0.71010 13 C 1 py Ryd( 3p) 0.00000 0.13440 14 C 1 pz Val( 2p) 1.00000 -0.26979 15 C 1 pz Ryd( 5p) 0.00000 2.37958 16 C 1 pz Ryd( 4p) 0.00000 0.68911 17 C 1 pz Ryd( 3p) 0.00000 0.12071 18 C 1 dxy Ryd( 3d) 0.00000 0.92651 19 C 1 dxy Ryd( 4d) 0.00000 2.87455 20 C 1 dxz Ryd( 3d) 0.00000 0.91749 21 C 1 dxz Ryd( 4d) 0.00000 2.86620 22 C 1 dyz Ryd( 3d) 0.00000 0.92651 23 C 1 dyz Ryd( 4d) 0.00000 2.87455 24 C 1 dx2y2 Ryd( 3d) 0.00013 0.93437 25 C 1 dx2y2 Ryd( 4d) 0.00000 2.88459 26 C 1 dz2 Ryd( 3d) 0.00004 0.92312 27 C 1 dz2 Ryd( 4d) 0.00000 2.87233 WARNING: Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.00000 1.00000 2.99932 0.00068 4.00000 ======================================================================= * Total * -1.00000 1.00000 2.99932 0.00068 4.00000 Natural Population -------------------------------------------------------- Core 1.00000 (100.0000% of 1) Valence 2.99932 ( 99.9775% of 3) Natural Minimal Basis 3.99932 ( 99.9831% of 4) Natural Rydberg Basis 0.00068 ( 0.0169% of 4) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.00)2p( 2.00) 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 4.00000 0.00000 1 0 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.00000 (100.000% of 1) Valence Lewis 3.00000 (100.000% of 3) ================== ============================ Total Lewis 4.00000 (100.000% of 4) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 4) Rydberg non-Lewis 0.00000 ( 0.000% of 4) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 4) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1) C 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 2. (1.00000) LP ( 1) C 1 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.02%) -0.0000 0.9997 -0.0222 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0116 0.0016 0.0067 0.0009 3. (1.00000) LP ( 2) C 1 s( 0.00%)p 1.00(100.00%) 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 4. (1.00000) LP ( 3) C 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 5. (0.00000) LP*( 4) C 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 6. (0.00000) RY*( 1) C 1 s(100.00%) 7. (0.00000) RY*( 2) C 1 s(100.00%) 8. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(16) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(17) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(18) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(19) C 1 s( 0.01%)p 0.00( 0.00%)d99.99( 99.99%) 25. (0.00000) RY*(20) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(21) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(22) C 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 ======================================================================================== 3. LP ( 2) C 1 -- -- 90.0 0.0 -- -- -- -- 4. LP ( 3) C 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 (C) 1. CR ( 1) C 1 1.00000 -10.30030 2. LP ( 1) C 1 1.00000 -0.59537 3. LP ( 2) C 1 1.00000 -0.26979 4. LP ( 3) C 1 1.00000 -0.26979 5. LP*( 4) C 1 0.00000 0.23175 6. RY*( 1) C 1 0.00000 8.85096 7. RY*( 2) C 1 0.00000 14.71282 8. RY*( 3) C 1 0.00000 2.37958 9. RY*( 4) C 1 0.00000 0.68911 10. RY*( 5) C 1 0.00000 0.12071 11. RY*( 6) C 1 0.00000 -0.15480 12. RY*( 7) C 1 0.00000 2.39181 13. RY*( 8) C 1 0.00000 0.71010 14. RY*( 9) C 1 0.00000 0.13440 15. RY*( 10) C 1 0.00000 2.37958 16. RY*( 11) C 1 0.00000 0.68911 17. RY*( 12) C 1 0.00000 0.12071 18. RY*( 13) C 1 0.00000 0.92651 19. RY*( 14) C 1 0.00000 2.87455 20. RY*( 15) C 1 0.00000 0.91749 21. RY*( 16) C 1 0.00000 2.86620 22. RY*( 17) C 1 0.00000 0.92651 23. RY*( 18) C 1 0.00000 2.87455 24. RY*( 19) C 1 0.00000 0.93457 25. RY*( 20) C 1 0.00000 2.88462 26. RY*( 21) C 1 0.00000 0.92319 27. RY*( 22) C 1 0.00000 2.87234 ------------------------------- Total Lewis 4.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 4.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.00000 -10.27179 2 C 1 S Val( 2S) 0.99874 -0.48409 3 C 1 S Ryd( 3S) 0.00049 0.27033 4 C 1 S Ryd( 4S) 0.00000 8.87259 5 C 1 S Ryd( 5S) 0.00000 14.74070 6 C 1 px Ryd( 2p) 0.00000 -0.07221 7 C 1 px Val( 5p) 0.00000 2.44454 8 C 1 px Ryd( 4p) 0.00000 0.74915 9 C 1 px Ryd( 3p) 0.00000 0.15330 10 C 1 py Ryd( 2p) 0.00000 -0.12326 11 C 1 py Ryd( 5p) 0.00000 2.40735 12 C 1 py Ryd( 4p) 0.00000 0.72201 13 C 1 py Val( 3p) 0.00000 0.13972 14 C 1 pz Ryd( 2p) 0.00000 -0.07221 15 C 1 pz Ryd( 5p) 0.00000 2.44454 16 C 1 pz Ryd( 4p) 0.00000 0.74915 17 C 1 pz Val( 3p) 0.00000 0.15330 18 C 1 dxy Ryd( 3d) 0.00000 0.98984 19 C 1 dxy Ryd( 4d) 0.00000 2.93809 20 C 1 dxz Ryd( 3d) 0.00000 1.02407 21 C 1 dxz Ryd( 4d) 0.00000 2.97433 22 C 1 dyz Ryd( 3d) 0.00000 0.98984 23 C 1 dyz Ryd( 4d) 0.00000 2.93809 24 C 1 dx2y2 Ryd( 3d) 0.00057 0.98917 25 C 1 dx2y2 Ryd( 4d) 0.00000 2.93762 26 C 1 dz2 Ryd( 3d) 0.00019 1.01243 27 C 1 dz2 Ryd( 4d) 0.00000 2.96210 WARNING: Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 1.00000 1.00000 0.99874 0.00126 2.00000 ======================================================================= * Total * 1.00000 1.00000 0.99874 0.00126 2.00000 Natural Population -------------------------------------------------------- Core 1.00000 ( 99.9999% of 1) Valence 0.99874 ( 99.8739% of 1) Natural Minimal Basis 1.99874 ( 99.9369% of 2) Natural Rydberg Basis 0.00126 ( 0.0631% of 2) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.00) 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 2.00000 0.00000 1 0 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.00000 (100.000% of 1) Valence Lewis 1.00000 (100.000% of 1) ================== ============================ Total Lewis 2.00000 (100.000% of 2) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 2) Rydberg non-Lewis 0.00000 ( 0.000% of 2) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 2) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1) C 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 2. (1.00000) LP ( 1) C 1 s( 99.92%)p 0.00( 0.00%)d 0.00( 0.08%) -0.0000 0.9994 0.0222 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0240 0.0007 -0.0138 0.0004 3. (0.00000) LP*( 2) C 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 4. (0.00000) LP*( 3) C 1 s(100.00%) 5. (0.00000) LP*( 4) C 1 s(100.00%) 6. (0.00000) RY*( 1) C 1 s( 0.00%)p 1.00(100.00%) 7. (0.00000) RY*( 2) C 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(16) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(17) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(18) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(19) C 1 s( 0.06%)p 0.00( 0.00%)d99.99( 99.94%) 25. (0.00000) RY*(20) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(21) C 1 s( 0.02%)p 0.00( 0.00%)d99.99( 99.98%) 27. (0.00000) RY*(22) C 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: 0.25 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 (C) 1. CR ( 1) C 1 1.00000 -10.27179 2. LP ( 1) C 1 1.00000 -0.48555 3. LP*( 2) C 1 0.00000 0.27070 4. LP*( 3) C 1 0.00000 8.87259 5. LP*( 4) C 1 0.00000 14.74070 6. RY*( 1) C 1 0.00000 -0.07221 7. RY*( 2) C 1 0.00000 2.44454 8. RY*( 3) C 1 0.00000 0.74915 9. RY*( 4) C 1 0.00000 0.15330 10. RY*( 5) C 1 0.00000 -0.12326 11. RY*( 6) C 1 0.00000 2.40735 12. RY*( 7) C 1 0.00000 0.72201 13. RY*( 8) C 1 0.00000 0.13972 14. RY*( 9) C 1 0.00000 -0.07221 15. RY*( 10) C 1 0.00000 2.44454 16. RY*( 11) C 1 0.00000 0.74915 17. RY*( 12) C 1 0.00000 0.15330 18. RY*( 13) C 1 0.00000 0.98984 19. RY*( 14) C 1 0.00000 2.93809 20. RY*( 15) C 1 0.00000 1.02407 21. RY*( 16) C 1 0.00000 2.97433 22. RY*( 17) C 1 0.00000 0.98984 23. RY*( 18) C 1 0.00000 2.93809 24. RY*( 19) C 1 0.00000 0.99002 25. RY*( 20) C 1 0.00000 2.93759 26. RY*( 21) C 1 0.00000 1.01271 27. RY*( 22) C 1 0.00000 2.96209 ------------------------------- Total Lewis 2.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 2.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\UB3LYP\6-311+G(2d,p)\C1(3)\BESSELMAN\18-Mar-20 23\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connec tivity\\C (triplet)\\0,3\C\\Version=ES64L-G16RevC.01\HF=-37.8574404\S2 =2.003663\S2-1=0.\S2A=2.\RMSD=6.854e-09\Dipole=0.,0.,0.\Quadrupole=-0. 4980316,0.9960633,-0.4980316,0.,0.,0.\PG=OH [O(C1)]\\@ The archive entry for this job was punched. IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 0 minutes 1.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 18 14:02:52 2023.