Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33250/Gau-1486511.inp" -scrdir="/scratch/webmo-1704971/33250/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1486512. 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 19-Mar-2023 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------- S (singlet) ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry S Framework group OH[O(S)] 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 16 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 0.9341340000D+05 0.7429999567D-03 0.1396170000D+05 0.5792999662D-02 0.3169910000D+04 0.2995399825D-01 0.9024560000D+03 0.1190279931D+00 0.2971580000D+03 0.3684319785D+00 0.1087020000D+03 0.5772989663D+00 S 3 1.00 0.000000000000 0.1087020000D+03 0.1431860600D+00 0.4315530000D+02 0.6244652619D+00 0.1810790000D+02 0.2833661188D+00 S 1 1.00 0.000000000000 0.5560090000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2131830000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4204030000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1360450000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4050000000D-01 0.1000000000D+01 0.1000000000D+01 P 4 1.00 0.000000000000 0.4950400000D+03 0.8309002513D-02 0.1172210000D+03 0.6402401937D-01 0.3777490000D+02 0.2776140840D+00 0.1405840000D+02 0.7450762254D+00 P 2 1.00 0.000000000000 0.5565740000D+01 0.6137116720D+00 0.2262970000D+01 0.4438177628D+00 P 1 1.00 0.000000000000 0.8079940000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2774600000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7714100000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1300000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** There are 13 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 6 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 11 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 6 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 35 basis functions, 56 primitive gaussians, 37 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 3.72D-02 NBF= 11 2 2 2 0 6 6 6 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 2 2 0 6 6 6 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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) Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) Keep R1 ints in memory in symmetry-blocked form, NReq=1069146. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB3LYP) = -398.071747771 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0014 SCF density gives NOpUse= 8 NOpAll= 48. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (T1U) (T1U) Virtual (T1U) (A1G) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (T2G) (T2G) (T2G) (?A) (?A) (T1U) (T1U) (T1U) (?A) (T2G) (T2G) (T2G) (?A) (A1G) (T1U) (T1U) (T1U) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -88.92085 -8.00081 -5.97744 -5.95204 -5.95204 Alpha occ. eigenvalues -- -0.69094 -0.28368 -0.28368 Alpha virt. eigenvalues -- -0.24807 0.01519 0.05155 0.05492 0.05492 Alpha virt. eigenvalues -- 0.30878 0.32377 0.32377 0.35862 0.36126 Alpha virt. eigenvalues -- 0.36126 0.39098 0.39098 0.55493 1.58991 Alpha virt. eigenvalues -- 1.62761 1.62761 2.03795 2.04694 2.04694 Alpha virt. eigenvalues -- 2.08531 2.08531 7.51641 17.20124 17.22482 Alpha virt. eigenvalues -- 17.22482 188.63664 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -88.92085 -8.00081 -5.97744 -5.95204 -5.95204 1 1 S 1S 0.41089 -0.11967 0.00000 0.00000 0.00000 2 2S 0.65439 -0.32019 0.00000 0.00000 0.00000 3 3S 0.01523 0.51702 0.00000 0.00000 0.00000 4 4S -0.00436 0.59473 0.00000 0.00000 0.00000 5 5S 0.00145 0.04985 0.00000 0.00000 0.00000 6 6S -0.00083 -0.01810 0.00000 0.00000 0.00000 7 7S 0.00026 0.00517 0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 0.00000 -0.00215 0.00000 9 7PY 0.00000 0.00000 0.00000 0.00000 -0.00215 10 7PZ 0.00000 0.00000 -0.00251 0.00000 0.00000 11 8PX 0.00000 0.00000 0.00000 0.37864 0.00000 12 8PY 0.00000 0.00000 0.00000 0.00000 0.37864 13 8PZ 0.00000 0.00000 0.37724 0.00000 0.00000 14 9PX 0.00000 0.00000 0.00000 0.70755 0.00000 15 9PY 0.00000 0.00000 0.00000 0.00000 0.70755 16 9PZ 0.00000 0.00000 0.70745 0.00000 0.00000 17 10PX 0.00000 0.00000 0.00000 0.05799 0.00000 18 10PY 0.00000 0.00000 0.00000 0.00000 0.05799 19 10PZ 0.00000 0.00000 0.06084 0.00000 0.00000 20 11PX 0.00000 0.00000 0.00000 -0.00727 0.00000 21 11PY 0.00000 0.00000 0.00000 0.00000 -0.00727 22 11PZ 0.00000 0.00000 -0.00834 0.00000 0.00000 23 12PX 0.00000 0.00000 0.00000 0.00409 0.00000 24 12PY 0.00000 0.00000 0.00000 0.00000 0.00409 25 12PZ 0.00000 0.00000 0.00477 0.00000 0.00000 26 13D 0 0.00001 0.00205 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 -0.00052 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O (T1U)--O (T1U)--O (T1U)--V (A1G)--V Eigenvalues -- -0.69094 -0.28368 -0.28368 -0.24807 0.01519 1 1 S 1S 0.03727 0.00000 0.00000 0.00000 -0.01114 2 2S 0.10641 0.00000 0.00000 0.00000 -0.03238 3 3S -0.23105 0.00000 0.00000 0.00000 0.07563 4 4S -0.39132 0.00000 0.00000 0.00000 0.11322 5 5S 0.73408 0.00000 0.00000 0.00000 -0.21199 6 6S 0.47914 0.00000 0.00000 0.00000 -0.79309 7 7S -0.01427 0.00000 0.00000 0.00000 1.46276 8 7PX 0.00000 -0.04841 0.00000 0.00000 0.00000 9 7PY 0.00000 0.00000 -0.04841 0.00000 0.00000 10 7PZ 0.00000 0.00000 0.00000 -0.04808 0.00000 11 8PX 0.00000 -0.10660 0.00000 0.00000 0.00000 12 8PY 0.00000 0.00000 -0.10660 0.00000 0.00000 13 8PZ 0.00000 0.00000 0.00000 -0.10532 0.00000 14 9PX 0.00000 -0.20154 0.00000 0.00000 0.00000 15 9PY 0.00000 0.00000 -0.20154 0.00000 0.00000 16 9PZ 0.00000 0.00000 0.00000 -0.19981 0.00000 17 10PX 0.00000 0.29771 0.00000 0.00000 0.00000 18 10PY 0.00000 0.00000 0.29771 0.00000 0.00000 19 10PZ 0.00000 0.00000 0.00000 0.28709 0.00000 20 11PX 0.00000 0.59634 0.00000 0.00000 0.00000 21 11PY 0.00000 0.00000 0.59634 0.00000 0.00000 22 11PZ 0.00000 0.00000 0.00000 0.60071 0.00000 23 12PX 0.00000 0.33797 0.00000 0.00000 0.00000 24 12PY 0.00000 0.00000 0.33797 0.00000 0.00000 25 12PZ 0.00000 0.00000 0.00000 0.34202 0.00000 26 13D 0 0.00856 0.00000 0.00000 0.00000 -0.00537 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.01884 0.00000 0.00000 0.00000 -0.00217 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.05155 0.05492 0.05492 0.30878 0.32377 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 1.63366 0.00000 0.00000 9 7PY 0.00000 1.63366 0.00000 0.00000 -1.76356 10 7PZ 1.60380 0.00000 0.00000 -1.78744 0.00000 11 8PX 0.00000 0.00000 0.03280 0.00000 0.00000 12 8PY 0.00000 0.03280 0.00000 0.00000 0.07159 13 8PZ 0.03437 0.00000 0.00000 0.07223 0.00000 14 9PX 0.00000 0.00000 0.06458 0.00000 0.00000 15 9PY 0.00000 0.06458 0.00000 0.00000 0.12406 16 9PZ 0.06776 0.00000 0.00000 0.12675 0.00000 17 10PX 0.00000 0.00000 -0.12140 0.00000 0.00000 18 10PY 0.00000 -0.12140 0.00000 0.00000 -0.14567 19 10PZ -0.12448 0.00000 0.00000 -0.15264 0.00000 20 11PX 0.00000 0.00000 -0.13082 0.00000 0.00000 21 11PY 0.00000 -0.13082 0.00000 0.00000 -0.99559 22 11PZ -0.15034 0.00000 0.00000 -0.98843 0.00000 23 12PX 0.00000 0.00000 -0.82913 0.00000 0.00000 24 12PY 0.00000 -0.82913 0.00000 0.00000 2.66276 25 12PZ -0.78520 0.00000 0.00000 2.66866 0.00000 26 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V (T2G)--V (T2G)--V (T2G)--V Eigenvalues -- 0.32377 0.35862 0.36126 0.36126 0.39098 1 1 S 1S 0.00000 -0.00154 0.00000 0.00000 0.00000 2 2S 0.00000 -0.00439 0.00000 0.00000 0.00000 3 3S 0.00000 0.00952 0.00000 0.00000 0.00000 4 4S 0.00000 0.01967 0.00000 0.00000 0.00000 5 5S 0.00000 -0.06465 0.00000 0.00000 0.00000 6 6S 0.00000 0.03989 0.00000 0.00000 0.00000 7 7S 0.00000 -0.01423 0.00000 0.00000 0.00000 8 7PX -1.76356 0.00000 0.00000 0.00000 0.00000 9 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PX 0.07159 0.00000 0.00000 0.00000 0.00000 12 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PX 0.12406 0.00000 0.00000 0.00000 0.00000 15 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PX -0.14567 0.00000 0.00000 0.00000 0.00000 18 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PX -0.99559 0.00000 0.00000 0.00000 0.00000 21 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 12PX 2.66276 0.00000 0.00000 0.00000 0.00000 24 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 13D 0 0.00000 0.19646 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 0.00000 0.19607 0.00000 28 13D-1 0.00000 0.00000 0.19607 0.00000 0.00000 29 13D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.19471 31 14D 0 0.00000 0.89415 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00000 0.89490 0.00000 33 14D-1 0.00000 0.00000 0.89490 0.00000 0.00000 34 14D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.89574 21 22 23 24 25 V V (T1U)--V (T1U)--V (T1U)--V Eigenvalues -- 0.39098 0.55493 1.58991 1.62761 1.62761 1 1 S 1S -0.00000 -0.03214 0.00000 0.00000 0.00000 2 2S -0.00000 -0.08851 0.00000 0.00000 0.00000 3 3S 0.00000 0.16355 0.00000 0.00000 0.00000 4 4S 0.00000 0.54548 0.00000 0.00000 0.00000 5 5S -0.00000 -2.30293 0.00000 0.00000 0.00000 6 6S 0.00000 2.76490 0.00000 0.00000 0.00000 7 7S -0.00000 -1.11655 0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 0.00000 0.73942 0.00000 9 7PY 0.00000 0.00000 0.00000 0.00000 0.73942 10 7PZ 0.00000 0.00000 0.74744 0.00000 0.00000 11 8PX 0.00000 0.00000 0.00000 0.17392 0.00000 12 8PY 0.00000 0.00000 0.00000 0.00000 0.17392 13 8PZ 0.00000 0.00000 0.17435 0.00000 0.00000 14 9PX 0.00000 0.00000 0.00000 0.41246 0.00000 15 9PY 0.00000 0.00000 0.00000 0.00000 0.41246 16 9PZ 0.00000 0.00000 0.41476 0.00000 0.00000 17 10PX 0.00000 0.00000 0.00000 -1.78623 0.00000 18 10PY 0.00000 0.00000 0.00000 0.00000 -1.78623 19 10PZ 0.00000 0.00000 -1.78751 0.00000 0.00000 20 11PX 0.00000 0.00000 0.00000 1.96168 0.00000 21 11PY 0.00000 0.00000 0.00000 0.00000 1.96168 22 11PZ 0.00000 0.00000 1.96264 0.00000 0.00000 23 12PX 0.00000 0.00000 0.00000 -1.40880 0.00000 24 12PY 0.00000 0.00000 0.00000 0.00000 -1.40880 25 12PZ 0.00000 0.00000 -1.42174 0.00000 0.00000 26 13D 0 0.00000 -0.02284 0.00000 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0.93395 4 4S 1.05674 5 5S 1.21369 6 6S 0.84375 7 7S -0.01579 8 7PX -0.04812 9 7PY -0.04812 10 7PZ -0.00012 11 8PX 0.63226 12 8PY 0.63226 13 8PZ 0.59402 14 9PX 1.33328 15 9PY 1.33328 16 9PZ 1.34992 17 10PX 0.45764 18 10PY 0.45764 19 10PZ 0.05900 20 11PX 1.13475 21 11PY 1.13475 22 11PZ -0.00329 23 12PX 0.49018 24 12PY 0.49018 25 12PZ 0.00047 26 13D 0 0.00030 27 13D+1 0.00000 28 13D-1 0.00000 29 13D+2 -0.00000 30 13D-2 0.00000 31 14D 0 0.00086 32 14D+1 0.00000 33 14D-1 0.00000 34 14D+2 0.00000 35 14D-2 -0.00000 Condensed to atoms (all electrons): 1 1 S 16.000000 Mulliken charges: 1 1 S 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 Electronic spatial extent (au): = 29.9141 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= -15.2340 YY= -15.2340 ZZ= -9.7676 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8221 YY= -1.8221 ZZ= 3.6443 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= -24.3052 YYYY= -24.3052 ZZZZ= -10.3689 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -8.1017 XXZZ= -5.7785 YYZZ= -5.7785 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-9.468581948302D+02 KE= 3.975114996841D+02 Symmetry AG KE= 2.844140039078D+02 Symmetry B1G KE=-3.388856044257D-53 Symmetry B2G KE= 1.151245118129D-35 Symmetry B3G KE= 1.151245118129D-35 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 3.510284349170D+01 Symmetry B2U KE= 3.899732614234D+01 Symmetry B3U KE= 3.899732614234D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -88.920847 121.054125 2 (A1G)--O -8.000810 18.435356 3 (T1U)--O -5.977435 17.551422 4 (T1U)--O -5.952036 17.617955 5 (T1U)--O -5.952036 17.617955 6 O -0.690943 2.717521 7 (T1U)--O -0.283679 1.880708 8 (T1U)--O -0.283679 1.880708 9 (T1U)--V -0.248066 1.847480 10 (A1G)--V 0.015194 0.357758 11 V 0.051548 0.290527 12 V 0.054923 0.272384 13 V 0.054923 0.272384 14 V 0.308776 1.177423 15 V 0.323770 1.162375 16 V 0.323770 1.162375 17 V 0.358623 1.382905 18 (T2G)--V 0.361257 1.378363 19 (T2G)--V 0.361257 1.378363 20 (T2G)--V 0.390981 1.375894 21 V 0.390981 1.375894 22 V 0.554929 2.724754 23 (T1U)--V 1.589907 5.923985 24 (T1U)--V 1.627613 5.896292 25 (T1U)--V 1.627613 5.896292 26 V 2.037950 4.849678 27 (T2G)--V 2.046937 4.852475 28 (T2G)--V 2.046937 4.852475 29 (T2G)--V 2.085305 4.854944 30 V 2.085305 4.854944 31 (A1G)--V 7.516408 30.515850 32 (T1U)--V 17.201244 55.605885 33 (T1U)--V 17.224817 55.567008 34 (T1U)--V 17.224817 55.567008 35 (A1G)--V 188.636641 486.682588 Total kinetic energy from orbitals= 3.975114996841D+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: S (singlet) Storage needed: 4025 in NPA, 6477 in NBO ( 104857591 available) GSVD: LWork= -335 too small for GESVD, short by 3221 words or 3221 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -88.92041 2 S 1 S Cor( 2S) 1.99999 -7.98907 3 S 1 S Val( 3S) 1.99885 -0.70246 4 S 1 S Ryd( 4S) 0.00000 1.16286 5 S 1 S Ryd( 5S) 0.00000 38.89528 6 S 1 S Ryd( 7S) 0.00000 92.48354 7 S 1 S Ryd( 6S) 0.00000 64.18186 8 S 1 px Val( 2p) 2.00000 -5.95202 9 S 1 px Cor( 3p) 2.00000 -0.28369 10 S 1 px Ryd( 6p) 0.00000 3.37324 11 S 1 px Ryd( 7p) 0.00000 11.40047 12 S 1 px Ryd( 5p) 0.00000 2.96475 13 S 1 px Ryd( 4p) 0.00000 1.49266 14 S 1 py Val( 2p) 2.00000 -5.95202 15 S 1 py Cor( 3p) 2.00000 -0.28369 16 S 1 py Ryd( 6p) 0.00000 3.37324 17 S 1 py Ryd( 7p) 0.00000 11.40047 18 S 1 py Ryd( 5p) 0.00000 2.96475 19 S 1 py Ryd( 4p) 0.00000 1.49266 20 S 1 pz Cor( 2p) 2.00000 -5.97742 21 S 1 pz Ryd( 3p) 0.00000 -0.24799 22 S 1 pz Val( 6p) 0.00000 3.34415 23 S 1 pz Ryd( 7p) 0.00000 11.37334 24 S 1 pz Ryd( 5p) 0.00000 2.95181 25 S 1 pz Ryd( 4p) 0.00000 1.48209 26 S 1 dxy Ryd( 3d) 0.00000 0.42956 27 S 1 dxy Ryd( 4d) 0.00000 2.04673 28 S 1 dxz Ryd( 3d) 0.00000 0.39902 29 S 1 dxz Ryd( 4d) 0.00000 2.00917 30 S 1 dyz Ryd( 3d) 0.00000 0.39902 31 S 1 dyz Ryd( 4d) 0.00000 2.00917 32 S 1 dx2y2 Ryd( 3d) 0.00000 0.42956 33 S 1 dx2y2 Ryd( 4d) 0.00000 2.04673 34 S 1 dz2 Ryd( 3d) 0.00115 0.39527 35 S 1 dz2 Ryd( 4d) 0.00001 2.00029 WARNING: Population inversion found on atom S 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 -0.00000 9.99999 5.99885 0.00116 16.00000 ======================================================================= * Total * -0.00000 9.99999 5.99885 0.00116 16.00000 Natural Population -------------------------------------------------------- Core 9.99999 ( 99.9999% of 10) Valence 5.99885 ( 99.9808% of 6) Natural Minimal Basis 15.99884 ( 99.9927% of 16) Natural Rydberg Basis 0.00116 ( 0.0073% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 2.00) 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 15.99999 0.00001 5 0 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99999 (100.000% of 10) Valence Lewis 6.00000 (100.000% of 6) ================== ============================ Total Lewis 15.99999 (100.000% of 16) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 16) Rydberg non-Lewis 0.00001 ( 0.000% of 16) ================== ============================ Total non-Lewis 0.00001 ( 0.000% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 2) S 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 3) S 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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) S 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 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 5. (2.00000) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) LP ( 1) S 1 s( 99.94%)p 0.00( 0.00%)d 0.00( 0.06%) 0.0000 0.0000 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.0000 7. (2.00000) LP ( 2) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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) LP ( 3) S 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 -0.0007 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.00000) LP*( 4) S 1 s(100.00%) 10. (0.00000) RY*( 1) S 1 s(100.00%) 11. (0.00000) RY*( 2) S 1 s(100.00%) 12. (0.00000) RY*( 3) S 1 s(100.00%) 13. (0.00000) RY*( 4) S 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 5) S 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 6) S 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 7) S 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*( 8) S 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 9) S 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(10) S 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*(11) S 1 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*(12) S 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*(13) S 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*(14) S 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*(15) S 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*(16) S 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*(17) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(18) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*(19) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*(20) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*(21) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(22) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*(23) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(24) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*(25) S 1 s( 0.06%)p 0.00( 0.00%)d99.99( 99.94%) 35. (0.00001) RY*(26) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. LP ( 2) S 1 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3) S 1 -- -- 90.0 90.0 -- -- -- -- 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 (S) 1. CR ( 1) S 1 2.00000 -88.92041 2. CR ( 2) S 1 1.99999 -7.98907 3. CR ( 3) S 1 2.00000 -0.28369 4. CR ( 4) S 1 2.00000 -0.28369 5. CR ( 5) S 1 2.00000 -5.97742 6. LP ( 1) S 1 2.00000 -0.70309 7. LP ( 2) S 1 2.00000 -5.95202 8. LP ( 3) S 1 2.00000 -5.95202 9. LP*( 4) S 1 0.00000 1.16286 10. RY*( 1) S 1 0.00000 38.89528 11. RY*( 2) S 1 0.00000 92.48354 12. RY*( 3) S 1 0.00000 64.18186 13. RY*( 4) S 1 0.00000 3.37324 14. RY*( 5) S 1 0.00000 11.40047 15. RY*( 6) S 1 0.00000 2.96475 16. RY*( 7) S 1 0.00000 1.49266 17. RY*( 8) S 1 0.00000 3.37324 18. RY*( 9) S 1 0.00000 11.40047 19. RY*( 10) S 1 0.00000 2.96475 20. RY*( 11) S 1 0.00000 1.49266 21. RY*( 12) S 1 0.00000 -0.24799 22. RY*( 13) S 1 0.00000 3.34415 23. RY*( 14) S 1 0.00000 11.37334 24. RY*( 15) S 1 0.00000 2.95181 25. RY*( 16) S 1 0.00000 1.48209 26. RY*( 17) S 1 0.00000 0.42956 27. RY*( 18) S 1 0.00000 2.04673 28. RY*( 19) S 1 0.00000 0.39902 29. RY*( 20) S 1 0.00000 2.00917 30. RY*( 21) S 1 0.00000 0.39902 31. RY*( 22) S 1 0.00000 2.00917 32. RY*( 23) S 1 0.00000 0.42956 33. RY*( 24) S 1 0.00000 2.04673 34. RY*( 25) S 1 0.00000 0.39590 35. RY*( 26) S 1 0.00001 2.00029 ------------------------------- Total Lewis 15.99999 ( 99.9999%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00001 ( 0.0001%) ------------------------------- Total unit 1 16.00000 (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)\S1\BESSELMAN\19-Mar-2023\ 0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectiv ity\\S (singlet)\\0,1\S\\Version=ES64L-G16RevC.01\HF=-398.0717478\RMSD =4.658e-09\Dipole=0.,0.,0.\Quadrupole=2.7094158,-1.3547079,-1.3547079, 0.,0.,0.\PG=OH [O(S1)]\\@ The archive entry for this job was punched. IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU 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 Sun Mar 19 08:48:48 2023.