Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/467226/Gau-14225.inp" -scrdir="/scratch/webmo-13362/467226/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 14226. 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 4-Mar-2020 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; - C - 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: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 6 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 2 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 2 symmetry adapted cartesian basis functions of B3U symmetry. There are 6 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 2 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 2 symmetry adapted basis functions of B3U symmetry. 15 basis functions, 28 primitive gaussians, 15 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= 15 RedAO= T EigKep= 4.76D-02 NBF= 6 1 1 1 0 2 2 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 2 2 2 ExpMin= 1.69D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) Beta Orbitals: Occupied (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (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=872307. 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. Integral accuracy reduced to 1.0D-05 until final iterations. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. 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) = -37.8462799747 A.U. after 9 cycles NFock= 9 Conv=0.75D-09 -V/T= 2.0071 = 0.0000 = 0.0000 = 1.0000 = 2.0020 S= 1.0007 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0020, 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) (?B) (?B) (?B) (?A) (T2G) (?A) (T2G) (T2G) (?A) (A1G) Beta Orbitals: Occupied (A1G) (?A) Virtual (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (T2G) (T2G) (T2G) (?A) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -10.30209 -0.57683 -0.25272 -0.25272 Alpha virt. eigenvalues -- -0.13885 0.51062 0.51062 0.53609 0.56594 Alpha virt. eigenvalues -- 1.63288 1.63288 1.64345 1.64345 1.66178 Alpha virt. eigenvalues -- 3.75276 Beta occ. eigenvalues -- -10.27522 -0.46547 Beta virt. eigenvalues -- -0.10581 -0.05569 -0.05569 0.55396 0.59097 Beta virt. eigenvalues -- 0.59097 0.61887 1.71290 1.72768 1.72768 Beta virt. eigenvalues -- 1.77243 1.77243 3.82094 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O O O O V Eigenvalues -- -10.30209 -0.57683 -0.25272 -0.25272 -0.13885 1 1 C 1S 0.99227 -0.23684 0.00000 0.00000 0.00000 2 2S 0.04983 0.51805 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.60395 4 2PY 0.00000 0.00000 0.66212 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.66212 0.00000 6 3S -0.00475 0.58635 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.52403 8 3PY 0.00000 0.00000 0.46175 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.46175 0.00000 10 4XX -0.01143 -0.02414 0.00000 0.00000 0.00000 11 4YY -0.01061 -0.00805 0.00000 0.00000 0.00000 12 4ZZ -0.01061 -0.00805 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 V V V V (T2G)--V Eigenvalues -- 0.51062 0.51062 0.53609 0.56594 1.63288 1 1 C 1S 0.00000 0.00000 0.00000 0.05103 0.00000 2 2S 0.00000 0.00000 0.00000 -1.45641 0.00000 3 2PX 0.00000 0.00000 -1.05636 0.00000 0.00000 4 2PY 0.00000 -1.02090 0.00000 0.00000 0.00000 5 2PZ -1.02090 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 1.66122 0.00000 7 3PX 0.00000 0.00000 1.09820 0.00000 0.00000 8 3PY 0.00000 1.12580 0.00000 0.00000 0.00000 9 3PZ 1.12580 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.10017 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.11257 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.11257 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 12 13 14 15 V (T2G)--V (T2G)--V V (A1G)--V Eigenvalues -- 1.63288 1.64345 1.64345 1.66178 3.75276 1 1 C 1S 0.00000 0.00000 0.00000 -0.00089 -0.43409 2 2S -0.00000 0.00000 0.00000 0.00625 3.23225 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 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 -0.00997 0.71683 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00000 0.00000 0.00000 1.00677 -1.73654 11 4YY 0.86603 0.00000 0.00000 -0.49308 -1.74181 12 4ZZ -0.86603 0.00000 0.00000 -0.49308 -1.74181 13 4XY 0.00000 0.00000 1.00000 0.00000 0.00000 14 4XZ 0.00000 1.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 Beta Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O O V V V Eigenvalues -- -10.27522 -0.46547 -0.10581 -0.05569 -0.05569 1 1 C 1S 0.99328 -0.23350 0.00000 0.00000 0.00000 2 2S 0.04350 0.47330 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.58623 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.55671 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.55671 6 3S -0.00496 0.63923 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.54228 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.57202 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.57202 10 4XX -0.00848 0.00264 0.00000 0.00000 0.00000 11 4YY -0.00912 -0.02812 0.00000 0.00000 0.00000 12 4ZZ -0.00912 -0.02812 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.55396 0.59097 0.59097 0.61887 1.71290 1 1 C 1S 0.00000 0.00000 0.00000 0.05481 0.00750 2 2S 0.00000 0.00000 0.00000 -1.45270 -0.05021 3 2PX -1.06629 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 1.08200 0.00000 0.00000 5 2PZ 0.00000 1.08200 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 1.64596 0.01010 7 3PX 1.08930 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.07399 0.00000 0.00000 9 3PZ 0.00000 -1.07399 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.13461 1.00708 11 4YY 0.00000 0.00000 0.00000 -0.11014 -0.49238 12 4ZZ 0.00000 0.00000 0.00000 -0.11014 -0.49238 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (T2G)--V (T2G)--V (T2G)--V V (A1G)--V Eigenvalues -- 1.72768 1.72768 1.77243 1.77243 3.82094 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.43307 2 2S 0.00000 0.00000 0.00000 -0.00000 3.24048 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 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 0.70676 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -1.73421 11 4YY 0.00000 0.00000 0.00000 0.86603 -1.74197 12 4ZZ 0.00000 0.00000 0.00000 -0.86603 -1.74197 13 4XY 0.00000 1.00000 0.00000 0.00000 0.00000 14 4XZ 1.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 1.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 C 1S 1.04070 2 2S -0.07326 0.27086 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.00000 0.43840 5 2PZ 0.00000 0.00000 0.00000 -0.00000 0.43840 6 3S -0.14358 0.30352 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.00000 0.00000 8 3PY 0.00000 0.00000 -0.00000 0.30573 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.30573 10 4XX -0.00562 -0.01307 0.00000 0.00000 0.00000 11 4YY -0.00862 -0.00470 0.00000 0.00000 0.00000 12 4ZZ -0.00862 -0.00470 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.34383 7 3PX 0.00000 0.00000 8 3PY 0.00000 -0.00000 0.21321 9 3PZ 0.00000 0.00000 0.00000 0.21321 10 4XX -0.01410 0.00000 0.00000 0.00000 0.00071 11 4YY -0.00467 0.00000 0.00000 0.00000 0.00032 12 4ZZ -0.00467 0.00000 0.00000 0.00000 0.00032 13 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 15 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00018 12 4ZZ 0.00018 0.00018 13 4XY 0.00000 0.00000 0.00000 14 4XZ -0.00000 -0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 C 1S 1.04112 2 2S -0.06730 0.22590 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.15418 0.30233 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00904 0.00088 0.00000 0.00000 0.00000 11 4YY -0.00249 -0.01371 0.00000 0.00000 0.00000 12 4ZZ -0.00249 -0.01371 0.00000 0.00000 0.00000 13 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.40864 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00173 0.00000 0.00000 0.00000 0.00008 11 4YY -0.01793 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.01793 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 15 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00087 12 4ZZ 0.00087 0.00087 13 4XY -0.00000 -0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.08182 2 2S -0.03079 0.49676 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.43840 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.43840 6 3S -0.05487 0.49212 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.00000 -0.00000 8 3PY 0.00000 0.00000 0.00000 0.17419 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.17419 10 4XX -0.00116 -0.00866 0.00000 0.00000 0.00000 11 4YY -0.00088 -0.01307 0.00000 0.00000 0.00000 12 4ZZ -0.00088 -0.01307 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.75247 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.21321 9 3PZ 0.00000 -0.00000 0.00000 0.21321 10 4XX -0.00779 0.00000 0.00000 0.00000 0.00079 11 4YY -0.01424 0.00000 0.00000 0.00000 0.00011 12 4ZZ -0.01424 0.00000 0.00000 0.00000 0.00011 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 15 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00105 12 4ZZ 0.00035 0.00105 13 4XY -0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00000 0.00000 0.00000 15 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99324 0.99638 0.99686 -0.00048 2 2S 0.92328 0.48540 0.43789 0.04751 3 2PX 0.00000 0.00000 0.00000 0.00000 4 2PY 0.61260 0.61260 0.00000 0.61260 5 2PZ 0.61260 0.61260 0.00000 0.61260 6 3S 1.15345 0.54915 0.60430 -0.05515 7 3PX 0.00000 0.00000 0.00000 0.00000 8 3PY 0.38740 0.38740 0.00000 0.38740 9 3PZ 0.38740 0.38740 0.00000 0.38740 10 4XX -0.01661 -0.01769 0.00108 -0.01877 11 4YY -0.02668 -0.00662 -0.02006 0.01344 12 4ZZ -0.02668 -0.00662 -0.02006 0.01344 13 4XY 0.00000 0.00000 0.00000 -0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.00000 15 4YZ 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): = 13.0432 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= -4.6372 YY= -6.4532 ZZ= -6.4532 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2107 YY= -0.6053 ZZ= -0.6053 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= -4.0825 YYYY= -7.1239 ZZZZ= -7.1239 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -1.8677 XXZZ= -1.8677 YYZZ= -2.3746 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-8.809515762911D+01 KE= 3.758027860636D+01 Symmetry AG KE= 3.502979851428D+01 Symmetry B1G KE= 8.441422181779D-36 Symmetry B2G KE= 8.441422181778D-36 Symmetry B3G KE= 6.879203163511D-52 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.275240046039D+00 Symmetry B2U KE= 1.275240046039D+00 Symmetry B3U KE= 4.781384335723D-33 Symmetry AG SP=-2.584087457902D-15 Symmetry B1G SP=-1.717610944462D-36 Symmetry B2G SP=-1.717610944462D-36 Symmetry B3G SP=-2.456858272683D-52 Symmetry AU SP= 0.000000000000D+00 Symmetry B1U SP= 1.000000000000D+00 Symmetry B2U SP= 1.000000000000D+00 Symmetry B3U SP= 3.749399456655D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -10.302087 15.868870 2 O -0.576830 1.672609 3 O -0.252719 1.275240 4 O -0.252719 1.275240 5 V -0.138852 1.148810 6 V 0.510622 1.939092 7 V 0.510622 1.939092 8 V 0.536086 2.065522 9 V 0.565939 1.752124 10 (T2G)--V 1.632881 2.800000 11 V 1.632881 2.800000 12 (T2G)--V 1.643452 2.800000 13 (T2G)--V 1.643452 2.800000 14 V 1.661779 2.799771 15 (A1G)--V 3.752760 9.490943 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -10.275224 15.910400 2 O -0.465469 1.577920 3 V -0.105813 1.112160 4 V -0.055695 1.053031 5 V -0.055695 1.053031 6 V 0.553955 2.102173 7 V 0.590967 2.161302 8 V 0.590967 2.161302 9 V 0.618868 1.804383 10 V 1.712901 2.800936 11 (T2G)--V 1.727684 2.800000 12 (T2G)--V 1.727684 2.800000 13 (T2G)--V 1.772433 2.800000 14 V 1.772433 2.800000 15 (A1G)--V 3.820945 9.490678 Total kinetic energy from orbitals= 3.758027860636D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00962 5.40784 1.92965 1.80386 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -1.307135 0.653568 0.653568 -------------------------------------------------------- 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 -1.3071 -175.405 -62.589 -58.509 1.0000 0.0000 0.0000 1 C(13) Bbb 0.6536 87.703 31.294 29.254 -0.0000 1.0000 0.0000 Bcc 0.6536 87.703 31.294 29.254 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- Running external command "gaunbo6 R" input file "/scratch/webmo-13362/467226/Gau-14226.EIn" output file "/scratch/webmo-13362/467226/Gau-14226.EOu" message file "/scratch/webmo-13362/467226/Gau-14226.EMs" fchk file "/scratch/webmo-13362/467226/Gau-14226.EFC" mat. el file "/scratch/webmo-13362/467226/Gau-14226.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/467226/Gau-14226.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 4 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 4 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 4 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 11 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 11 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 11 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 12 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 1 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 1 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 1 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 1 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 1 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 4 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 1 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 1 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 1 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 1 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 1 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 3 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 3 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 120 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 120 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 120 length 120 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 120 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 225 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 360 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 15 to matrix element file. Write BETA ORBITAL ENERGIES from file 0 offset 0 length 15 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 225 to matrix element file. Write BETA MO COEFFICIENTS from file 10526 offset 0 length 225 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 120 to matrix element file. Write BETA DENSITY MATRIX from file 0 offset 0 length 120 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 120 to matrix element file. Write BETA FOCK MATRIX from file 10538 offset 0 length 120 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 120 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 120 to matrix element file. Write BETA SCF DENSITY MATRIX from file 0 offset 0 length 120 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) Filename set to /scratch/webmo-13362/467226/Gau-14226 Job title: C NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Spin ----------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 0.00000 2 C 1 s Val( 2s) 1.99896 0.00031 3 C 1 s Ryd( 3s) 0.00051 0.00000 4 C 1 s Ryd( 4s) 0.00000 0.00000 5 C 1 px Val( 2p) 0.00000 0.00000 6 C 1 px Ryd( 3p) 0.00000 0.00000 7 C 1 py Val( 2p) 1.00000 1.00000 8 C 1 py Ryd( 3p) 0.00000 0.00000 9 C 1 pz Val( 2p) 1.00000 1.00000 10 C 1 pz Ryd( 3p) 0.00000 0.00000 11 C 1 dxy Ryd( 3d) 0.00000 0.00000 12 C 1 dxz Ryd( 3d) 0.00000 0.00000 13 C 1 dyz Ryd( 3d) 0.00000 0.00000 14 C 1 dx2y2 Ryd( 3d) 0.00040 -0.00023 15 C 1 dz2 Ryd( 3d) 0.00013 -0.00008 Summary of Natural Population Analysis: Natural Population Natural Natural --------------------------------------------- Spin Atom No Charge Core Valence Rydberg Total Density ------------------------------------------------------------------------------- C 1 0.00000 2.00000 3.99896 0.00104 6.00000 2.00000 =============================================================================== * Total * 0.00000 2.00000 3.99896 0.00104 6.00000 2.00000 Natural Population --------------------------------------------------------- Core 2.00000 (100.0000% of 2) Valence 3.99896 ( 99.9739% of 4) Natural Minimal Basis 5.99896 ( 99.9826% of 6) Natural Rydberg Basis 0.00104 ( 0.0174% 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 -10.29257 2 C 1 s Val( 2s) 0.99963 -0.58579 3 C 1 s Ryd( 3s) 0.00025 0.56662 4 C 1 s Ryd( 4s) 0.00000 3.75183 5 C 1 px Val( 2p) 0.00000 -0.13674 6 C 1 px Ryd( 3p) 0.00000 0.53397 7 C 1 py Val( 2p) 1.00000 -0.25272 8 C 1 py Ryd( 3p) 0.00000 0.51062 9 C 1 pz Val( 2p) 1.00000 -0.25272 10 C 1 pz Ryd( 3p) 0.00000 0.51062 11 C 1 dxy Ryd( 3d) 0.00000 1.64345 12 C 1 dxz Ryd( 3d) 0.00000 1.64345 13 C 1 dyz Ryd( 3d) 0.00000 1.63288 14 C 1 dx2y2 Ryd( 3d) 0.00009 1.65432 15 C 1 dz2 Ryd( 3d) 0.00003 1.64003 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -1.00000 1.00000 2.99963 0.00037 4.00000 ==================================================================== * Total * -1.00000 1.00000 2.99963 0.00037 4.00000 Natural Population --------------------------------------------------------- Core 1.00000 (100.0000% of 1) Valence 2.99963 ( 99.9877% of 3) Natural Minimal Basis 3.99963 ( 99.9908% of 4) Natural Rydberg Basis 0.00037 ( 0.0092% 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 Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 1 0.50 4.00000 0.00000 1 0 0 3 0 0 ---------------------------------------------------------------------------- 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 ------------------ Lewis ------------------------------------------------------ 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 2. (1.00000) LP ( 1) C 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 0.0000 0.9998 -0.0159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.0054 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 0.0000 1.0000 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 5. (0.00000) LV ( 1) C 1 s( 0.00%)p 1.00(100.00%) 6. (0.00000) RY ( 1) C 1 s(100.00%) 7. (0.00000) RY ( 2) C 1 s( 89.07%)p 0.00( 0.00%)d 0.12( 10.93%) 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 0.00( 0.00%)d 1.00(100.00%) 12. (0.00000) RY ( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY ( 8) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY ( 9) C 1 s( 8.44%)p 0.00( 0.00%)d10.85( 91.56%) 15. (0.00000) RY (10) C 1 s( 2.50%)p 0.00( 0.00%)d38.92( 97.50%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-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 90.0 -- -- -- -- 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(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO 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) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.00000 -10.29257 2. LP ( 1) C 1 1.00000 -0.58634 3. LP ( 2) C 1 1.00000 -0.25272 4. LP ( 3) C 1 1.00000 -0.25272 ------ non-Lewis ---------------------------------- 5. LV ( 1) C 1 0.00000 -0.13674 6. RY ( 1) C 1 0.00000 0.59002 7. RY ( 2) C 1 0.00000 3.49768 8. RY ( 3) C 1 0.00000 0.53397 9. RY ( 4) C 1 0.00000 0.51062 10. RY ( 5) C 1 0.00000 0.51062 11. RY ( 6) C 1 0.00000 1.64345 12. RY ( 7) C 1 0.00000 1.64345 13. RY ( 8) C 1 0.00000 1.63288 14. RY ( 9) C 1 0.00000 1.83328 15. RY (10) C 1 0.00000 1.69237 ------------------------------- 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 -10.26672 2 C 1 s Val( 2s) 0.99933 -0.47276 3 C 1 s Ryd( 3s) 0.00025 0.61925 4 C 1 s Ryd( 4s) 0.00000 3.82050 5 C 1 px Val( 2p) 0.00000 -0.10233 6 C 1 px Ryd( 3p) 0.00000 0.55048 7 C 1 py Val( 2p) 0.00000 -0.04923 8 C 1 py Ryd( 3p) 0.00000 0.58450 9 C 1 pz Val( 2p) 0.00000 -0.04923 10 C 1 pz Ryd( 3p) 0.00000 0.58450 11 C 1 dxy Ryd( 3d) 0.00000 1.72768 12 C 1 dxz Ryd( 3d) 0.00000 1.72768 13 C 1 dyz Ryd( 3d) 0.00000 1.77243 14 C 1 dx2y2 Ryd( 3d) 0.00032 1.72692 15 C 1 dz2 Ryd( 3d) 0.00011 1.75726 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 1.00000 1.00000 0.99933 0.00067 2.00000 ==================================================================== * Total * 1.00000 1.00000 0.99933 0.00067 2.00000 Natural Population --------------------------------------------------------- Core 1.00000 (100.0000% of 1) Valence 0.99933 ( 99.9326% of 1) Natural Minimal Basis 1.99933 ( 99.9663% of 2) Natural Rydberg Basis 0.00067 ( 0.0337% 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 Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 1 0.50 2.00000 0.00000 1 0 0 1 0 0 ---------------------------------------------------------------------------- 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 ------------------ Lewis ------------------------------------------------------ 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 2. (1.00000) LP ( 1) C 1 s( 99.96%)p 0.00( 0.00%)d 0.00( 0.04%) 0.0000 0.9997 0.0159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0178 -0.0103 ---------------- non-Lewis ---------------------------------------------------- 3. (0.00000) LV ( 1) C 1 s( 0.00%)p 1.00(100.00%) 4. (0.00000) LV ( 2) C 1 s( 0.00%)p 1.00(100.00%) 5. (0.00000) LV ( 3) C 1 s( 0.00%)p 1.00(100.00%) 6. (0.00000) RY ( 1) C 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 7. (0.00000) RY ( 2) C 1 s( 92.15%)p 0.00( 0.00%)d 0.09( 7.85%) 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 0.00( 0.00%)d 1.00(100.00%) 12. (0.00000) RY ( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY ( 8) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY ( 9) C 1 s( 6.04%)p 0.00( 0.00%)d15.55( 93.96%) 15. (0.00000) RY (10) C 1 s( 1.85%)p 0.00( 0.00%)d52.92( 98.15%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO 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) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.00000 -10.26672 2. LP ( 1) C 1 1.00000 -0.47396 ------ non-Lewis ---------------------------------- 3. LV ( 1) C 1 0.00000 -0.10233 4. LV ( 2) C 1 0.00000 -0.04923 5. LV ( 3) C 1 0.00000 -0.04923 6. RY ( 1) C 1 0.00000 0.64008 7. RY ( 2) C 1 0.00000 3.64107 8. RY ( 3) C 1 0.00000 0.55048 9. RY ( 4) C 1 0.00000 0.58450 10. RY ( 5) C 1 0.00000 0.58450 11. RY ( 6) C 1 0.00000 1.72768 12. RY ( 7) C 1 0.00000 1.72768 13. RY ( 8) C 1 0.00000 1.77243 14. RY ( 9) C 1 0.00000 1.84827 15. RY (10) C 1 0.00000 1.79572 ------------------------------- 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 $CHOOSE ALPHA LONE 1 3 END END BETA LONE 1 1 END END $END NBO analysis completed in 0.05 CPU seconds (0 wall seconds) Maximum scratch memory used by NBO was 294404 words (2.25 MB) Maximum scratch memory used by G16NBO was 8556 words (0.07 MB) Opening RunExU unformatted file "/scratch/webmo-13362/467226/Gau-14226.EUF" Read unf file /scratch/webmo-13362/467226/Gau-14226.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C NAtoms= 1 NBasis= 15 NBsUse= 15 ICharg= 0 Multip= 3 NE= 6 Len12L=8 Len4L=8 IOpCl= 1 ICGU=112 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 1 LenBuf= 4000 NRI=1 N= 1 Recovered energy= -37.8462799747 dipole= 0.000000000000 0.000000000000 0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\SP\UB3LYP\6-31G(d)\C1(3)\BESSELMAN\04-Mar-2020\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C \\0,3\C\\Version=ES64L-G16RevC.01\HF=-37.84628\S2=2.001991\S2-1=0.\S2A =2.\RMSD=7.522e-10\Dipole=0.,0.,0.\Quadrupole=-0.4500563,-0.4500563,0. 9001126,0.,0.,0.\PG=OH [O(C1)]\\@ The archive entry for this job was punched. COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 1.6 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 Wed Mar 4 18:08:43 2020.