Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273854/Gau-410796.inp" -scrdir="/scratch/webmo-1704971/273854/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 410797. 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 11-Sep-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=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; ---------------- HO(-1) hydroxide ---------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 O H 1 B1 Variables: B1 0.96679 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.966788 --------------------------------------------------------------------- Stoichiometry HO(1-) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.107421 2 1 0 0.000000 0.000000 -0.859367 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 570.3041513 570.3041513 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 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 33 basis functions, 50 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.3788479867 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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= 33 RedAO= T EigKep= 5.25D-03 NBF= 17 2 7 7 NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 7 7 ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=13983007. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -75.8277938936 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0028 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -18.75994 -0.59031 -0.09124 0.04706 0.04706 Alpha virt. eigenvalues -- 0.29550 0.37729 0.38610 0.38610 0.41097 Alpha virt. eigenvalues -- 0.76784 1.27051 1.31954 1.31954 1.54378 Alpha virt. eigenvalues -- 1.54378 1.56746 1.83684 1.83684 2.02920 Alpha virt. eigenvalues -- 2.37865 2.37865 2.76420 3.18430 5.28829 Alpha virt. eigenvalues -- 5.28829 5.90190 7.07835 7.07835 7.15116 Alpha virt. eigenvalues -- 7.15116 7.34045 50.15261 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.75994 -0.59031 -0.09124 0.04706 0.04706 1 1 O 1S 0.55137 -0.11775 -0.04288 0.00000 0.00000 2 2S 0.46990 -0.18848 -0.06962 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.28046 4 2PY 0.00000 0.00000 0.00000 0.28046 0.00000 5 2PZ -0.00092 -0.05182 0.23363 0.00000 0.00000 6 3S 0.01218 0.54889 0.20790 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.40615 8 3PY 0.00000 0.00000 0.00000 0.40615 0.00000 9 3PZ -0.00041 -0.07684 0.32907 0.00000 0.00000 10 4S -0.00466 0.39800 0.30216 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.35855 12 4PY 0.00000 0.00000 0.00000 0.35855 0.00000 13 4PZ -0.00048 -0.02958 0.21635 0.00000 0.00000 14 5S 0.00284 0.02038 0.17866 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.25180 16 5PY 0.00000 0.00000 0.00000 0.25180 0.00000 17 5PZ -0.00037 0.00026 0.05444 0.00000 0.00000 18 6D 0 0.00012 0.00510 -0.00829 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00322 20 6D-1 0.00000 0.00000 0.00000 -0.00322 0.00000 21 6D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00039 0.00823 -0.00955 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 -0.01671 25 7D-1 0.00000 0.00000 0.00000 -0.01671 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 28 2 H 1S -0.00018 0.11915 -0.16821 0.00000 0.00000 29 2S -0.00064 0.10280 -0.25521 0.00000 0.00000 30 3S -0.00116 0.01885 -0.22184 0.00000 0.00000 31 4PX 0.00000 0.00000 0.00000 0.00000 0.03248 32 4PY 0.00000 0.00000 0.00000 0.03248 0.00000 33 4PZ -0.00120 0.02655 -0.02261 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.29550 0.37729 0.38610 0.38610 0.41097 1 1 O 1S 0.03270 0.02190 0.00000 0.00000 -0.01051 2 2S 0.05083 0.03443 0.00000 0.00000 -0.01476 3 2PX 0.00000 0.00000 -0.16310 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.16310 0.00000 5 2PZ 0.10660 -0.11099 0.00000 0.00000 0.04981 6 3S -0.10512 -0.08609 0.00000 0.00000 -0.02728 7 3PX 0.00000 0.00000 -0.14925 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.14925 0.00000 9 3PZ 0.13992 -0.09492 0.00000 0.00000 0.03365 10 4S -0.71957 -0.36742 0.00000 0.00000 0.80879 11 4PX 0.00000 0.00000 -0.64411 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.64411 0.00000 13 4PZ 0.21909 -0.59810 0.00000 0.00000 -0.13975 14 5S -0.31376 0.08504 0.00000 0.00000 -5.53336 15 5PX 0.00000 0.00000 1.25703 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 1.25703 0.00000 17 5PZ 0.38913 1.47958 0.00000 0.00000 2.83482 18 6D 0 -0.00183 0.00029 0.00000 0.00000 0.00158 19 6D+1 0.00000 0.00000 0.00128 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00128 0.00000 21 6D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00466 0.03841 0.00000 0.00000 0.07519 24 7D+1 0.00000 0.00000 0.01178 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.01178 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 28 2 H 1S 0.04451 0.02372 0.00000 0.00000 0.06360 29 2S -0.18112 -0.10089 0.00000 0.00000 -0.45773 30 3S 1.92011 0.69789 0.00000 0.00000 5.76788 31 4PX 0.00000 0.00000 0.01026 0.00000 0.00000 32 4PY 0.00000 0.00000 0.00000 0.01026 0.00000 33 4PZ -0.02373 -0.02463 0.00000 0.00000 -0.09925 11 12 13 14 15 V V V V V Eigenvalues -- 0.76784 1.27051 1.31954 1.31954 1.54378 1 1 O 1S -0.03361 -0.00433 0.00000 0.00000 0.00000 2 2S -0.05729 -0.01116 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.27306 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.27306 0.00245 5 2PZ -0.16815 -0.23734 0.00000 0.00000 0.00000 6 3S 0.18450 0.22593 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.86023 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.86023 0.07728 9 3PZ -0.31276 -0.62725 0.00000 0.00000 0.00000 10 4S 0.92257 -1.48982 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 1.57013 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 1.57013 -0.46214 13 4PZ -1.01598 2.54999 0.00000 0.00000 0.00000 14 5S -2.85294 1.40778 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 -0.72617 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 -0.72617 0.11515 17 5PZ 1.53794 -1.41508 0.00000 0.00000 0.00000 18 6D 0 -0.01999 0.02929 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00485 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00485 -0.01400 21 6D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.07526 -0.18028 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 -0.05250 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.05250 -0.50642 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 28 2 H 1S -0.14421 0.07328 0.00000 0.00000 0.00000 29 2S -2.50359 1.89733 0.00000 0.00000 0.00000 30 3S 4.15802 -1.73136 0.00000 0.00000 0.00000 31 4PX 0.00000 0.00000 0.05982 0.00000 0.00000 32 4PY 0.00000 0.00000 0.00000 0.05982 0.67338 33 4PZ -0.04294 0.44508 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.54378 1.56746 1.83684 1.83684 2.02920 1 1 O 1S 0.00000 0.11725 0.00000 0.00000 -0.03283 2 2S 0.00000 0.23170 0.00000 0.00000 -0.06453 3 2PX 0.00245 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.05599 0.00000 0.00000 -0.11179 6 3S 0.00000 -1.74534 0.00000 -0.00000 0.56267 7 3PX 0.07728 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.28097 0.00000 -0.00000 -0.06012 10 4S 0.00000 3.03511 0.00000 0.00000 -1.95398 11 4PX -0.46214 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.26327 0.00000 -0.00000 1.47352 14 5S 0.00000 -2.03153 0.00000 -0.00000 1.81742 15 5PX 0.11515 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.44432 0.00000 0.00000 -0.89915 18 6D 0 0.00000 -0.01348 0.00000 0.00000 -0.00557 19 6D+1 -0.01400 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 -0.00000 0.00000 0.00225 0.00000 22 6D-2 0.00000 0.00000 0.00225 0.00000 0.00000 23 7D 0 0.00000 0.00259 0.00000 0.00000 -1.05927 24 7D+1 -0.50642 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 -0.00000 0.00000 0.99897 0.00000 27 7D-2 0.00000 0.00000 0.99897 0.00000 0.00000 28 2 H 1S 0.00000 -0.07514 0.00000 0.00000 -0.59679 29 2S 0.00000 -0.96762 0.00000 -0.00000 3.18044 30 3S 0.00000 1.27289 0.00000 0.00000 -2.55717 31 4PX 0.67338 0.00000 0.00000 0.00000 0.00000 32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PZ 0.00000 -0.30272 0.00000 -0.00000 0.11724 21 22 23 24 25 V V V V V Eigenvalues -- 2.37865 2.37865 2.76420 3.18430 5.28829 1 1 O 1S 0.00000 0.00000 0.02524 0.02999 0.00000 2 2S 0.00000 0.00000 0.05832 0.05564 0.00000 3 2PX 0.00000 -0.00942 0.00000 0.00000 -1.27408 4 2PY -0.00942 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.01227 0.30988 0.00000 6 3S 0.00000 0.00000 -0.38382 -0.08579 0.00000 7 3PX 0.00000 0.01331 0.00000 0.00000 1.51127 8 3PY 0.01331 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.69484 0.55387 0.00000 10 4S 0.00000 0.00000 -1.78430 -2.82771 0.00000 11 4PX 0.00000 -0.46270 0.00000 0.00000 -0.82061 12 4PY -0.46270 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 1.10987 2.21690 0.00000 14 5S 0.00000 0.00000 1.50517 1.01829 0.00000 15 5PX 0.00000 0.07126 0.00000 0.00000 0.30042 16 5PY 0.07126 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 -0.73115 -0.70981 0.00000 18 6D 0 0.00000 0.00000 0.01467 0.01440 0.00000 19 6D+1 0.00000 -0.00062 0.00000 0.00000 -0.00389 20 6D-1 -0.00062 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 -0.16075 -1.58422 0.00000 24 7D+1 0.00000 1.06171 0.00000 0.00000 -0.01289 25 7D-1 1.06171 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 28 2 H 1S 0.00000 0.00000 -1.19642 0.94978 0.00000 29 2S 0.00000 0.00000 3.67976 3.02241 0.00000 30 3S 0.00000 0.00000 -2.22059 -1.11573 0.00000 31 4PX 0.00000 1.08234 0.00000 0.00000 -0.03619 32 4PY 1.08234 0.00000 0.00000 0.00000 0.00000 33 4PZ 0.00000 0.00000 1.47257 1.90961 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 5.28829 5.90190 7.07835 7.07835 7.15116 1 1 O 1S 0.00000 0.01689 0.00000 -0.00000 0.00000 2 2S 0.00000 0.02912 0.00000 -0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.00563 4 2PY -1.27408 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -1.29437 0.00000 0.00000 0.00000 6 3S 0.00000 -0.07507 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.01468 8 3PY 1.51127 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 2.05216 0.00000 -0.00000 0.00000 10 4S 0.00000 -1.48658 0.00000 -0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.06702 12 4PY -0.82061 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.15873 0.00000 0.00000 0.00000 14 5S 0.00000 0.55695 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 -0.00942 16 5PY 0.30042 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 -0.04628 0.00000 -0.00000 0.00000 18 6D 0 0.00000 -0.05853 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 1.13760 20 6D-1 -0.00389 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 1.12488 0.00000 22 6D-2 0.00000 0.00000 1.12488 0.00000 0.00000 23 7D 0 0.00000 -0.67204 0.00000 -0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 -0.62163 25 7D-1 -0.01289 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 -0.00000 0.00000 -0.51713 0.00000 27 7D-2 0.00000 0.00000 -0.51713 0.00000 0.00000 28 2 H 1S 0.00000 0.50214 0.00000 0.00000 0.00000 29 2S 0.00000 1.46831 0.00000 0.00000 0.00000 30 3S 0.00000 -0.52893 0.00000 -0.00000 0.00000 31 4PX 0.00000 0.00000 0.00000 0.00000 -0.18460 32 4PY -0.03619 0.00000 0.00000 0.00000 0.00000 33 4PZ 0.00000 1.13203 0.00000 -0.00000 0.00000 31 32 33 V V V Eigenvalues -- 7.15116 7.34045 50.15261 1 1 O 1S 0.00000 0.00086 -2.24626 2 2S 0.00000 -0.00024 2.33462 3 2PX 0.00000 0.00000 0.00000 4 2PY -0.00563 0.00000 0.00000 5 2PZ 0.00000 -0.10460 -0.01381 6 3S 0.00000 0.09978 -0.26346 7 3PX 0.00000 0.00000 0.00000 8 3PY 0.01468 0.00000 0.00000 9 3PZ 0.00000 0.23017 0.05461 10 4S 0.00000 -0.85444 0.15268 11 4PX 0.00000 0.00000 0.00000 12 4PY 0.06702 0.00000 0.00000 13 4PZ 0.00000 0.65523 0.03340 14 5S 0.00000 0.37851 -0.10934 15 5PX 0.00000 0.00000 0.00000 16 5PY -0.00942 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5PY 0.31149 17 5PZ 0.06196 18 6D 0 0.00108 19 6D+1 0.00010 20 6D-1 0.00010 21 6D+2 0.00000 22 6D-2 0.00000 23 7D 0 0.00475 24 7D+1 0.00114 25 7D-1 0.00114 26 7D+2 0.00000 27 7D-2 0.00000 28 2 H 1S 0.28039 29 2S 0.39408 30 3S 0.11981 31 4PX 0.02292 32 4PY 0.02292 33 4PZ 0.02369 Condensed to atoms (all electrons): 1 2 1 O 9.014358 0.121825 2 H 0.121825 0.741992 Mulliken charges: 1 1 O -1.136183 2 H 0.136183 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 Electronic spatial extent (au): = 24.3798 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7114 Tot= 1.7114 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.3891 YY= -10.3891 ZZ= -8.0229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7887 YY= -0.7887 ZZ= 1.5774 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5382 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5661 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5661 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.9644 YYYY= -15.9644 ZZZZ= -13.6212 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.3215 XXZZ= -5.0825 YYZZ= -5.0825 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.378847986694D+00 E-N=-1.920168611943D+02 KE= 7.561525156319D+01 Symmetry A1 KE= 6.754949441389D+01 Symmetry A2 KE= 1.370458289083D-52 Symmetry B1 KE= 4.032878574651D+00 Symmetry B2 KE= 4.032878574651D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.759944 29.137938 2 O -0.590306 2.686978 3 O -0.091239 1.949831 4 O 0.047061 2.016439 5 O 0.047061 2.016439 6 V 0.295498 0.691742 7 V 0.377295 0.577755 8 V 0.386101 0.773885 9 V 0.386101 0.773885 10 V 0.410972 0.382519 11 V 0.767841 1.873338 12 V 1.270506 2.344895 13 V 1.319539 2.853854 14 V 1.319539 2.853854 15 V 1.543784 1.962030 16 V 1.543784 1.962030 17 V 1.567457 4.182477 18 V 1.836839 2.263823 19 V 1.836839 2.263823 20 V 2.029198 3.044171 21 V 2.378655 2.774959 22 V 2.378655 2.774959 23 V 2.764203 3.735927 24 V 3.184303 4.862040 25 V 5.288291 11.753150 26 V 5.288291 11.753150 27 V 5.901895 12.082100 28 V 7.078350 10.121166 29 V 7.078350 10.121166 30 V 7.151157 10.203801 31 V 7.151157 10.203801 32 V 7.340454 10.403991 33 V 50.152609 123.749626 Total kinetic energy from orbitals= 7.561525156319D+01 ******************************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: HO(-1) hydroxide Storage needed: 3519 in NPA, 4847 in NBO (********** available) GSVD: LWork= -471 too small for GESVD, short by 3357 words or 3357 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99990 -18.55823 2 O 1 S Val( 2S) 1.86260 -0.62491 3 O 1 S Ryd( 4S) 0.00182 1.55551 4 O 1 S Ryd( 3S) 0.00000 0.75302 5 O 1 S Ryd( 5S) 0.00000 49.74556 6 O 1 px Val( 2p) 1.99588 0.04977 7 O 1 px Ryd( 3p) 0.00090 0.72174 8 O 1 px Ryd( 4p) 0.00000 2.11711 9 O 1 px Ryd( 5p) 0.00000 4.16824 10 O 1 py Val( 2p) 1.99588 0.04977 11 O 1 py Ryd( 3p) 0.00090 0.72174 12 O 1 py Ryd( 4p) 0.00000 2.11711 13 O 1 py Ryd( 5p) 0.00000 4.16824 14 O 1 pz Val( 2p) 1.49903 0.09480 15 O 1 pz Ryd( 3p) 0.00548 0.71861 16 O 1 pz Ryd( 4p) 0.00012 2.41005 17 O 1 pz Ryd( 5p) 0.00000 4.32447 18 O 1 dxy Ryd( 3d) 0.00000 1.87800 19 O 1 dxy Ryd( 4d) 0.00000 7.03718 20 O 1 dxz Ryd( 3d) 0.00137 2.02337 21 O 1 dxz Ryd( 4d) 0.00000 7.11089 22 O 1 dyz Ryd( 3d) 0.00137 2.02337 23 O 1 dyz Ryd( 4d) 0.00000 7.11089 24 O 1 dx2y2 Ryd( 3d) 0.00000 1.87800 25 O 1 dx2y2 Ryd( 4d) 0.00000 7.03718 26 O 1 dz2 Ryd( 3d) 0.00252 2.63636 27 O 1 dz2 Ryd( 4d) 0.00001 7.28633 28 H 2 S Val( 1S) 0.62705 0.41313 29 H 2 S Ryd( 2S) 0.00068 1.43246 30 H 2 S Ryd( 3S) 0.00008 1.50475 31 H 2 px Ryd( 2p) 0.00184 1.92346 32 H 2 py Ryd( 2p) 0.00184 1.92346 33 H 2 pz Ryd( 2p) 0.00072 2.92883 WARNING: Population inversion found on atom O 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -1.36780 1.99990 7.35339 0.01450 9.36780 H 2 0.36780 0.00000 0.62705 0.00516 0.63220 ======================================================================= * Total * -1.00000 1.99990 7.98043 0.01966 10.00000 Natural Population -------------------------------------------------------- Core 1.99990 ( 99.9952% of 2) Valence 7.98043 ( 99.7554% of 8) Natural Minimal Basis 9.98034 ( 99.8034% of 10) Natural Rydberg Basis 0.01966 ( 0.1966% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.86)2p( 5.49)3p( 0.01)3d( 0.01) H 2 1S( 0.63) 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 9.99552 0.00448 1 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99990 ( 99.995% of 2) Valence Lewis 7.99561 ( 99.945% of 8) ================== ============================ Total Lewis 9.99552 ( 99.955% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00448 ( 0.045% of 10) ================== ============================ Total non-Lewis 0.00448 ( 0.045% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - H 2 ( 68.61%) 0.8283* O 1 s( 21.70%)p 3.60( 78.12%)d 0.01( 0.18%) 0.0000 -0.4646 -0.0334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8817 -0.0617 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0424 -0.0026 ( 31.39%) 0.5602* H 2 s( 99.89%)p 0.00( 0.11%) -0.9995 0.0000 -0.0000 0.0000 0.0000 -0.0330 2. (1.99990) CR ( 1) O 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 3. (1.99930) LP ( 1) O 1 s( 78.36%)p 0.28( 21.64%)d 0.00( 0.00%) -0.0000 0.8851 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4649 -0.0110 -0.0073 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0050 0.0001 4. (1.99816) LP ( 2) O 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0213 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0262 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99816) LP ( 3) O 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0213 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0262 0.0014 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) O 1 s( 99.88%)p 0.00( 0.12%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) O 1 s(100.00%) 8. (0.00000) RY*( 3) O 1 s(100.00%) 9. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) O 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) O 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) O 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) O 1 s( 0.04%)p99.99( 99.96%)d 0.02( 0.00%) 16. (0.00000) RY*(11) O 1 s( 0.01%)p 1.00( 99.99%) 17. (0.00000) RY*(12) O 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) O 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 21. (0.00000) RY*(16) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(17) O 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 23. (0.00000) RY*(18) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(19) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(20) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(21) O 1 s( 0.02%)p 6.76( 0.16%)d99.99( 99.82%) 27. (0.00000) RY*(22) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00184) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 29. (0.00184) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 30. (0.00071) RY*( 3) H 2 s( 96.82%)p 0.03( 3.18%) 0.0059 0.9839 -0.0076 0.0000 0.0000 -0.1782 31. (0.00009) RY*( 4) H 2 s( 89.83%)p 0.11( 10.17%) 32. (0.00000) RY*( 5) H 2 s( 13.45%)p 6.43( 86.55%) 33. (0.00000) BD*( 1) O 1 - H 2 ( 31.39%) 0.5602* O 1 s( 21.70%)p 3.60( 78.12%)d 0.01( 0.18%) ( 68.61%) -0.8283* H 2 s( 99.89%)p 0.00( 0.11%) 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 ======================================================================================== 4. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- 5. LP ( 3) O 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 2. CR ( 1) O 1 / 31. RY*( 4) H 2 1.06 20.30 0.131 3. LP ( 1) O 1 / 30. RY*( 3) H 2 0.93 2.00 0.039 4. LP ( 2) O 1 / 28. RY*( 1) H 2 2.17 1.87 0.057 5. LP ( 3) O 1 / 29. RY*( 2) H 2 2.17 1.87 0.057 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HO) 1. BD ( 1) O 1 - H 2 2.00000 -0.38449 2. CR ( 1) O 1 1.99990 -18.55825 31(v) 3. LP ( 1) O 1 1.99930 -0.49705 30(v) 4. LP ( 2) O 1 1.99816 0.04879 28(v) 5. LP ( 3) O 1 1.99816 0.04879 29(v) 6. RY*( 1) O 1 0.00000 1.55217 7. RY*( 2) O 1 0.00000 0.75302 8. RY*( 3) O 1 0.00000 49.74556 9. RY*( 4) O 1 0.00000 0.72198 10. RY*( 5) O 1 0.00000 2.11713 11. RY*( 6) O 1 0.00000 4.16824 12. RY*( 7) O 1 0.00000 0.72198 13. RY*( 8) O 1 0.00000 2.11713 14. RY*( 9) O 1 0.00000 4.16824 15. RY*( 10) O 1 0.00000 0.70892 16. RY*( 11) O 1 0.00000 2.41041 17. RY*( 12) O 1 0.00000 4.32447 18. RY*( 13) O 1 0.00000 1.87800 19. RY*( 14) O 1 0.00000 7.03718 20. RY*( 15) O 1 0.00000 2.02413 21. RY*( 16) O 1 0.00000 7.11085 22. RY*( 17) O 1 0.00000 2.02413 23. RY*( 18) O 1 0.00000 7.11085 24. RY*( 19) O 1 0.00000 1.87800 25. RY*( 20) O 1 0.00000 7.03718 26. RY*( 21) O 1 0.00000 2.63211 27. RY*( 22) O 1 0.00000 7.28620 28. RY*( 1) H 2 0.00184 1.92346 29. RY*( 2) H 2 0.00184 1.92346 30. RY*( 3) H 2 0.00071 1.50387 31. RY*( 4) H 2 0.00009 1.74374 32. RY*( 5) H 2 0.00000 2.61089 33. BD*( 1) O 1 - H 2 0.00000 0.78918 ------------------------------- Total Lewis 9.99552 ( 99.9552%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00448 ( 0.0448%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 -1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\H1O1(1-)\ESSELMAN\11-Sep- 2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\HO(-1) h ydroxide\\-1,1\O\H,1,0.966788\\Version=ES64L-G16RevC.01\State=1-SG\HF= -75.8277939\RMSD=1.723e-09\Dipole=0.,0.,0.6733057\Quadrupole=-0.586394 ,-0.586394,1.172788,0.,0.,0.\PG=C*V [C*(H1O1)]\\@ The archive entry for this job was punched. SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 1 minutes 4.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 11 07:22:15 2025.