Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350753/Gau-6170.inp" -scrdir="/scratch/webmo-13362/350753/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6171. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 20-Mar-2019 ****************************************** ---------------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1,70=2201,72=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ----------------- H3O(+1) Hydronium ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 0.98864 B2 0.98861 B3 0.98894 A1 108.82773 A2 108.83644 D1 118.47413 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 0.988641 3 1 0 0.935716 0.000000 -0.319049 4 1 0 -0.446239 -0.822756 -0.319298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.988641 0.000000 3 H 0.988614 1.607986 0.000000 4 H 0.988943 1.608341 1.608331 0.000000 Stoichiometry H3O(1+) Framework group C1[X(H3O)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000030 0.000005 -0.092675 2 1 0 -0.474192 -0.798179 0.247154 3 1 0 -0.454216 0.809683 0.247170 4 1 0 0.928649 -0.011543 0.247074 --------------------------------------------------------------------- Rotational constants (GHZ): 316.5460578 316.3961297 193.8838072 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 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 21 symmetry adapted cartesian basis functions of A symmetry. There are 21 symmetry adapted basis functions of A symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.8321198136 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 4. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 -0.000030 0.000005 -0.092675 2 H 2 1.4430 1.100 -0.474192 -0.798179 0.247154 3 H 3 1.4430 1.100 -0.454216 0.809683 0.247170 4 H 4 1.4430 1.100 0.928649 -0.011543 0.247074 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 21 RedAO= T EigKep= 1.90D-02 NBF= 21 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 21 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=3120671. 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. Inv3: Mode=1 IEnd= 554700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 54. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 339 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 4.15D-14 for 414 368. Error on total polarization charges = -0.00116 SCF Done: E(RHF) = -76.4124840117 A.U. after 10 cycles NFock= 10 Conv=0.10D-08 -V/T= 2.0059 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 21 NBasis= 21 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 20 NOA= 4 NOB= 4 NVA= 16 NVB= 16 Fully in-core method, ICMem= 6076623. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5908177241D-02 E2= -0.2329655395D-01 alpha-beta T2 = 0.3651825215D-01 E2= -0.1406449795D+00 beta-beta T2 = 0.5908177241D-02 E2= -0.2329655395D-01 ANorm= 0.1023882125D+01 E2 = -0.1872380874D+00 EUMP2 = -0.76599722099090D+02 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.77664 -1.55953 -0.88468 -0.88460 -0.72287 Alpha virt. eigenvalues -- 0.12500 0.23103 0.23112 0.88698 0.88700 Alpha virt. eigenvalues -- 1.00150 1.01387 1.20702 1.20708 1.38800 Alpha virt. eigenvalues -- 1.80877 1.80879 2.20569 2.70099 2.70140 Alpha virt. eigenvalues -- 3.89835 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.77664 -1.55953 -0.88468 -0.88460 -0.72287 1 1 O 1S 0.99453 -0.21094 0.00000 -0.00004 0.04682 2 2S 0.02128 0.49612 -0.00001 0.00009 -0.12758 3 2PX 0.00000 -0.00007 -0.03760 0.55096 0.00018 4 2PY 0.00000 0.00000 0.55099 0.03760 -0.00001 5 2PZ 0.00102 0.06896 0.00003 -0.00018 0.63784 6 3S 0.00479 0.42180 -0.00002 0.00017 -0.14693 7 3PX 0.00000 -0.00002 -0.02401 0.35187 0.00013 8 3PY 0.00000 0.00000 0.35180 0.02401 -0.00001 9 3PZ -0.00030 0.03928 0.00001 -0.00009 0.44856 10 4XX -0.00434 0.02966 -0.00223 0.02103 -0.01123 11 4YY -0.00434 0.02966 0.00222 -0.02102 -0.01125 12 4ZZ -0.00415 0.01138 0.00000 -0.00001 0.02706 13 4XY 0.00000 0.00000 -0.02430 -0.00257 0.00000 14 4XZ 0.00000 -0.00001 -0.00263 0.03854 0.00000 15 4YZ 0.00000 0.00000 0.03854 0.00263 0.00000 16 2 H 1S 0.00034 0.10399 -0.19779 -0.13653 0.06553 17 2S -0.00032 -0.00895 -0.03049 -0.02105 0.01747 18 3 H 1S 0.00034 0.10400 0.21713 -0.10303 0.06553 19 2S -0.00032 -0.00895 0.03346 -0.01589 0.01747 20 4 H 1S 0.00034 0.10390 -0.01934 0.23950 0.06559 21 2S -0.00032 -0.00894 -0.00298 0.03695 0.01749 6 7 8 9 10 V V V V V Eigenvalues -- 0.12500 0.23103 0.23112 0.88698 0.88700 1 1 O 1S -0.11344 -0.00005 0.00001 0.00002 -0.00001 2 2S 0.14957 0.00001 -0.00001 -0.00049 0.00012 3 2PX 0.00019 -0.35037 0.00652 -0.06569 0.00875 4 2PY -0.00004 -0.00652 -0.35032 -0.00872 -0.06544 5 2PZ 0.14870 0.00008 -0.00002 -0.00037 0.00007 6 3S 1.37414 0.00102 -0.00015 0.00122 -0.00028 7 3PX 0.00030 -0.75527 0.01406 -0.53930 0.07189 8 3PY -0.00006 -0.01406 -0.75538 -0.07193 -0.54014 9 3PZ 0.28666 0.00023 -0.00004 0.00043 -0.00009 10 4XX -0.04550 0.00939 -0.00052 0.18265 -0.03129 11 4YY -0.04548 -0.00945 0.00053 -0.18265 0.03130 12 4ZZ -0.03683 -0.00004 0.00000 -0.00025 0.00006 13 4XY 0.00000 -0.00061 -0.01085 -0.03613 -0.21085 14 4XZ 0.00000 -0.00711 0.00013 0.11341 -0.01511 15 4YZ 0.00000 -0.00013 -0.00711 0.01511 0.11344 16 2 H 1S -0.09582 -0.07657 -0.12357 -0.58496 -0.74153 17 2S -0.71535 -0.75909 -1.22503 0.40768 0.51672 18 3 H 1S -0.09581 -0.06874 0.12808 -0.34874 0.87767 19 2S -0.71521 -0.68169 1.26988 0.24301 -0.61151 20 4 H 1S -0.09603 0.14538 -0.00450 0.93548 -0.13652 21 2S -0.71579 1.43950 -0.04464 -0.65271 0.09523 11 12 13 14 15 V V V V V Eigenvalues -- 1.00150 1.01387 1.20702 1.20708 1.38800 1 1 O 1S 0.00975 0.03388 -0.00001 0.00000 -0.10716 2 2S 0.39687 -0.73460 0.00052 -0.00005 -1.54769 3 2PX -0.00002 -0.00031 -1.00728 0.00562 -0.00010 4 2PY 0.00001 0.00004 -0.00561 -1.00732 0.00001 5 2PZ -0.89709 -0.24891 0.00018 -0.00003 -0.22532 6 3S -0.72995 1.28342 -0.00118 0.00010 3.97368 7 3PX 0.00012 0.00145 1.57995 -0.00881 -0.00021 8 3PY -0.00001 -0.00013 0.00880 1.57989 0.00001 9 3PZ 1.00844 0.03870 -0.00021 0.00002 0.68811 10 4XX 0.13345 -0.08820 -0.01965 0.00083 -0.63810 11 4YY 0.13358 -0.08776 0.01973 -0.00084 -0.63809 12 4ZZ 0.16595 -0.34735 0.00023 -0.00002 -0.14941 13 4XY 0.00000 -0.00002 0.00098 0.02253 0.00000 14 4XZ -0.00004 -0.00018 0.01348 -0.00008 0.00008 15 4YZ 0.00000 0.00001 0.00007 0.01358 0.00000 16 2 H 1S -0.04652 0.66240 -0.05219 -0.08657 -0.36895 17 2S 0.03951 -0.57666 0.55415 0.92098 -0.54668 18 3 H 1S -0.04651 0.66251 -0.04906 0.08847 -0.36893 19 2S 0.03950 -0.57664 0.52069 -0.94040 -0.54674 20 4 H 1S -0.04683 0.66109 0.10044 -0.00179 -0.36889 21 2S 0.03984 -0.57675 -1.07374 0.01932 -0.54613 16 17 18 19 20 V V V V V Eigenvalues -- 1.80877 1.80879 2.20569 2.70099 2.70140 1 1 O 1S 0.00000 0.00000 -0.06437 -0.00007 0.00001 2 2S -0.00004 0.00000 -0.64880 -0.00026 0.00003 3 2PX 0.00940 0.00097 -0.00016 0.05848 -0.00126 4 2PY -0.00097 0.00939 0.00002 0.00126 0.05823 5 2PZ 0.00001 0.00000 -0.04982 0.00005 -0.00001 6 3S 0.00013 0.00000 1.87467 0.00152 -0.00016 7 3PX -0.08265 -0.00852 0.00013 -0.88628 0.01917 8 3PY 0.00851 -0.08260 -0.00002 -0.01913 -0.88651 9 3PZ 0.00005 0.00000 0.49464 0.00049 -0.00006 10 4XX -0.51486 -0.03373 0.34507 -0.85659 0.05047 11 4YY 0.51515 0.03374 0.34437 0.85668 -0.05047 12 4ZZ -0.00033 -0.00002 -1.14975 -0.00037 0.00003 13 4XY -0.03900 0.59481 0.00001 0.05830 0.98925 14 4XZ 0.79738 0.08219 -0.00011 -0.74028 0.01601 15 4YZ -0.08216 0.79728 0.00000 -0.01598 -0.74059 16 2 H 1S -0.01709 -0.03688 -0.58455 -0.56390 -0.90373 17 2S -0.00843 -0.01818 -0.13572 0.02540 0.04090 18 3 H 1S -0.02344 0.03322 -0.58452 -0.50118 0.94007 19 2S -0.01156 0.01637 -0.13574 0.02254 -0.04251 20 4 H 1S 0.04048 0.00367 -0.58482 1.06361 -0.03618 21 2S 0.01992 0.00180 -0.13545 -0.04841 0.00164 21 V Eigenvalues -- 3.89835 1 1 O 1S -0.49027 2 2S 0.17147 3 2PX 0.00005 4 2PY 0.00000 5 2PZ -0.08331 6 3S 4.18090 7 3PX 0.00000 8 3PY -0.00001 9 3PZ 0.25596 10 4XX -1.61300 11 4YY -1.61317 12 4ZZ -1.66473 13 4XY 0.00000 14 4XZ 0.00005 15 4YZ -0.00001 16 2 H 1S 0.09128 17 2S -0.49224 18 3 H 1S 0.09131 19 2S -0.49228 20 4 H 1S 0.09104 21 2S -0.49195 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.07157 2 2S -0.17892 0.52573 3 2PX 0.00000 -0.00002 0.60995 4 2PY 0.00000 0.00001 0.00000 0.61000 5 2PZ 0.03266 -0.09429 0.00002 0.00000 0.82320 6 3S -0.18218 0.45623 0.00008 0.00000 -0.12926 7 3PX -0.00001 0.00001 0.38954 0.00000 0.00004 8 3PY 0.00000 0.00000 0.00000 0.38948 0.00000 9 3PZ 0.02483 -0.07550 0.00005 0.00000 0.57764 10 4XX -0.02219 0.03212 0.02334 -0.00087 -0.01025 11 4YY -0.02219 0.03212 -0.02334 0.00087 -0.01026 12 4ZZ -0.01052 0.00421 0.00000 0.00000 0.03608 13 4XY 0.00000 0.00000 -0.00101 -0.02697 0.00000 14 4XZ 0.00000 -0.00001 0.04266 0.00000 -0.00002 15 4YZ 0.00000 0.00000 0.00000 0.04266 0.00000 16 2 H 1S -0.03705 0.08645 -0.13556 -0.22823 0.09798 17 2S 0.00478 -0.01336 -0.02090 -0.03518 0.02106 18 3 H 1S -0.03706 0.08646 -0.12985 0.23153 0.09799 19 2S 0.00478 -0.01336 -0.02001 0.03568 0.02105 20 4 H 1S -0.03704 0.08641 0.26537 -0.00330 0.09791 21 2S 0.00477 -0.01334 0.04095 -0.00051 0.02107 6 7 8 9 10 6 3S 0.39906 7 3PX 0.00007 0.24878 8 3PY 0.00000 0.00000 0.24868 9 3PZ -0.09868 0.00005 -0.00001 0.40550 10 4XX 0.02829 0.01490 -0.00056 -0.00775 0.00294 11 4YY 0.02828 -0.01490 0.00055 -0.00775 0.00116 12 4ZZ 0.00161 0.00000 0.00000 0.02517 0.00010 13 4XY 0.00000 -0.00064 -0.01722 0.00000 0.00000 14 4XZ 0.00000 0.02725 0.00000 -0.00001 0.00163 15 4YZ 0.00000 0.00000 0.02724 0.00000 -0.00006 16 2 H 1S 0.06843 -0.08657 -0.14572 0.06698 -0.00017 17 2S -0.01269 -0.01335 -0.02246 0.01497 -0.00167 18 3 H 1S 0.06843 -0.08292 0.14783 0.06698 -0.00061 19 2S -0.01270 -0.01278 0.02278 0.01497 -0.00174 20 4 H 1S 0.06847 0.16949 -0.00211 0.06696 0.01485 21 2S -0.01267 0.02615 -0.00033 0.01498 0.00065 11 12 13 14 15 11 4YY 0.00294 12 4ZZ 0.00010 0.00176 13 4XY 0.00000 0.00000 0.00119 14 4XZ -0.00163 0.00000 -0.00007 0.00298 15 4YZ 0.00006 0.00000 -0.00189 0.00000 0.00298 16 2 H 1S 0.00955 0.00591 0.01031 -0.00949 -0.01596 17 2S -0.00017 0.00074 0.00159 -0.00146 -0.00246 18 3 H 1S 0.00999 0.00591 -0.01002 -0.00909 0.01619 19 2S -0.00010 0.00074 -0.00154 -0.00140 0.00250 20 4 H 1S -0.00547 0.00591 -0.00029 0.01856 -0.00023 21 2S -0.00249 0.00074 -0.00004 0.00286 -0.00004 16 17 18 19 20 16 2 H 1S 0.14574 17 2S 0.01824 0.00352 18 3 H 1S -0.02755 -0.00847 0.14574 19 2S -0.00847 -0.00060 0.01823 0.00351 20 4 H 1S -0.02754 -0.00847 -0.02754 -0.00847 0.14566 21 2S -0.00847 -0.00060 -0.00848 -0.00060 0.01825 21 21 2S 0.00352 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07157 2 2S -0.04181 0.52573 3 2PX 0.00000 0.00000 0.60995 4 2PY 0.00000 0.00000 0.00000 0.61000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.82320 6 3S -0.03048 0.34839 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.19536 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.19533 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.28970 10 4XX -0.00074 0.01757 0.00000 0.00000 0.00000 11 4YY -0.00074 0.01757 0.00000 0.00000 0.00000 12 4ZZ -0.00035 0.00230 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 16 2 H 1S -0.00114 0.01970 0.01751 0.04962 0.00907 17 2S 0.00032 -0.00493 0.00148 0.00420 0.00107 18 3 H 1S -0.00114 0.01971 0.01606 0.05106 0.00907 19 2S 0.00032 -0.00493 0.00136 0.00432 0.00107 20 4 H 1S -0.00114 0.01968 0.06706 0.00001 0.00905 21 2S 0.00032 -0.00492 0.00569 0.00000 0.00107 6 7 8 9 10 6 3S 0.39906 7 3PX 0.00000 0.24878 8 3PY 0.00000 0.00000 0.24868 9 3PZ 0.00000 0.00000 0.00000 0.40550 10 4XX 0.01978 0.00000 0.00000 0.00000 0.00294 11 4YY 0.01977 0.00000 0.00000 0.00000 0.00039 12 4ZZ 0.00113 0.00000 0.00000 0.00000 0.00003 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 16 2 H 1S 0.02805 0.02398 0.06796 0.01330 -0.00004 17 2S -0.00850 0.00311 0.00881 0.00250 -0.00068 18 3 H 1S 0.02805 0.02200 0.06993 0.01330 -0.00014 19 2S -0.00850 0.00285 0.00907 0.00250 -0.00070 20 4 H 1S 0.02805 0.09192 0.00001 0.01329 0.00726 21 2S -0.00848 0.01193 0.00000 0.00250 0.00029 11 12 13 14 15 11 4YY 0.00294 12 4ZZ 0.00003 0.00176 13 4XY 0.00000 0.00000 0.00119 14 4XZ 0.00000 0.00000 0.00000 0.00298 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00298 16 2 H 1S 0.00384 0.00118 0.00262 0.00103 0.00291 17 2S -0.00007 0.00030 0.00008 0.00003 0.00009 18 3 H 1S 0.00409 0.00118 0.00248 0.00094 0.00299 19 2S -0.00005 0.00030 0.00007 0.00003 0.00009 20 4 H 1S -0.00085 0.00118 0.00000 0.00393 0.00000 21 2S -0.00097 0.00030 0.00000 0.00012 0.00000 16 17 18 19 20 16 2 H 1S 0.14574 17 2S 0.01200 0.00352 18 3 H 1S -0.00101 -0.00166 0.14574 19 2S -0.00166 -0.00029 0.01200 0.00351 20 4 H 1S -0.00101 -0.00166 -0.00101 -0.00166 0.14566 21 2S -0.00166 -0.00029 -0.00166 -0.00029 0.01201 21 21 2S 0.00352 Gross orbital populations: 1 1 1 O 1S 1.99499 2 2S 0.91406 3 2PX 0.91448 4 2PY 0.91455 5 2PZ 1.14331 6 3S 0.81632 7 3PX 0.59995 8 3PY 0.59980 9 3PZ 0.74259 10 4XX 0.04595 11 4YY 0.04595 12 4ZZ 0.00932 13 4XY 0.00645 14 4XZ 0.00906 15 4YZ 0.00906 16 2 H 1S 0.39199 17 2S 0.01944 18 3 H 1S 0.39200 19 2S 0.01943 20 4 H 1S 0.39180 21 2S 0.01950 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.023736 0.247390 0.247395 0.247316 2 H 0.247390 0.173265 -0.004614 -0.004612 3 H 0.247395 -0.004614 0.173262 -0.004612 4 H 0.247316 -0.004612 -0.004612 0.173211 Mulliken charges: 1 1 O -0.765836 2 H 0.588571 3 H 0.588568 4 H 0.588697 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 Electronic spatial extent (au): = 18.4554 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0012 Y= -0.0001 Z= 2.1333 Tot= 2.1333 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5584 YY= -2.5608 ZZ= -6.0710 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1717 YY= 1.1692 ZZ= -2.3409 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7167 YYY= 0.0637 ZZZ= 1.1952 XYY= -1.7137 XXY= -0.0640 XXZ= 1.2398 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2393 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.0252 YYYY= -3.0280 ZZZZ= -4.8936 XXXY= -0.0001 XXXZ= 0.4815 YYYX= 0.0001 YYYZ= 0.0179 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -1.0094 XXZZ= -1.4989 YYZZ= -1.4987 XXYZ= -0.0179 YYXZ= -0.4810 ZZXY= 0.0000 N-N= 1.383211981364D+01 E-N=-2.041454640689D+02 KE= 7.596575957968D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.776637 29.139427 2 O -1.559528 2.606550 3 O -0.884680 1.930705 4 O -0.884603 1.930503 5 O -0.722868 2.375695 6 V 0.124997 1.039677 7 V 0.231030 1.052893 8 V 0.231118 1.052707 9 V 0.886981 1.967358 10 V 0.887004 1.967200 11 V 1.001497 3.278404 12 V 1.013868 2.770631 13 V 1.207017 3.898386 14 V 1.207079 3.898818 15 V 1.387998 2.282343 16 V 1.808765 2.796868 17 V 1.808794 2.796873 18 V 2.205687 3.207862 19 V 2.700992 3.864727 20 V 2.701397 3.865107 21 V 3.898354 10.199221 Total kinetic energy from orbitals= 7.596575957968D+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: H3O(+1) Hydronium Storage needed: 1491 in NPA, 1858 in NBO ( 33554320 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99990 -20.61980 2 O 1 S Val( 2S) 1.70937 -1.35882 3 O 1 S Ryd( 3S) 0.00006 2.55774 4 O 1 S Ryd( 4S) 0.00000 2.72554 5 O 1 px Val( 2p) 1.61215 -0.59080 6 O 1 px Ryd( 3p) 0.00017 1.15650 7 O 1 py Val( 2p) 1.61205 -0.59072 8 O 1 py Ryd( 3p) 0.00017 1.15640 9 O 1 pz Val( 2p) 1.91769 -0.68110 10 O 1 pz Ryd( 3p) 0.00060 1.03684 11 O 1 dxy Ryd( 3d) 0.00060 2.32879 12 O 1 dxz Ryd( 3d) 0.00224 2.10875 13 O 1 dyz Ryd( 3d) 0.00223 2.10905 14 O 1 dx2y2 Ryd( 3d) 0.00060 2.32862 15 O 1 dz2 Ryd( 3d) 0.00144 2.09783 16 H 2 S Val( 1S) 0.38024 0.28863 17 H 2 S Ryd( 2S) 0.00006 0.61453 18 H 3 S Val( 1S) 0.38025 0.28867 19 H 3 S Ryd( 2S) 0.00006 0.61450 20 H 4 S Val( 1S) 0.38007 0.28832 21 H 4 S Ryd( 2S) 0.00006 0.61479 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.85927 1.99990 6.85126 0.00811 8.85927 H 2 0.61970 0.00000 0.38024 0.00006 0.38030 H 3 0.61969 0.00000 0.38025 0.00006 0.38031 H 4 0.61987 0.00000 0.38007 0.00006 0.38013 ======================================================================= * Total * 1.00000 1.99990 7.99182 0.00827 10.00000 Natural Population -------------------------------------------------------- Core 1.99990 ( 99.9952% of 2) Valence 7.99182 ( 99.8978% of 8) Natural Minimal Basis 9.99173 ( 99.9173% of 10) Natural Rydberg Basis 0.00827 ( 0.0827% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.71)2p( 5.14)3d( 0.01) H 2 1S( 0.38) H 3 1S( 0.38) H 4 1S( 0.38) 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 9.99972 0.00028 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99990 ( 99.995% of 2) Valence Lewis 7.99981 ( 99.998% of 8) ================== ============================ Total Lewis 9.99972 ( 99.997% of 10) ----------------------------------------------------- Valence non-Lewis 0.00011 ( 0.001% of 10) Rydberg non-Lewis 0.00017 ( 0.002% of 10) ================== ============================ Total non-Lewis 0.00028 ( 0.003% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99996) BD ( 1) O 1 - H 2 ( 80.99%) 0.8999* O 1 s( 26.08%)p 2.83( 73.80%)d 0.00( 0.12%) 0.0000 0.5107 0.0018 0.0000 -0.4165 0.0043 -0.7013 0.0073 0.2693 0.0061 0.0138 -0.0155 -0.0261 -0.0075 -0.0021 ( 19.01%) 0.4360* H 2 s(100.00%) 1.0000 0.0000 2. (1.99996) BD ( 1) O 1 - H 3 ( 80.99%) 0.8999* O 1 s( 26.09%)p 2.83( 73.80%)d 0.00( 0.12%) 0.0000 0.5107 0.0018 0.0000 -0.3990 0.0041 0.7114 -0.0074 0.2693 0.0061 -0.0134 -0.0149 0.0265 -0.0082 -0.0021 ( 19.01%) 0.4360* H 3 s(100.00%) 1.0000 0.0000 3. (1.99996) BD ( 1) O 1 - H 4 ( 81.00%) 0.9000* O 1 s( 26.08%)p 2.83( 73.81%)d 0.00( 0.12%) 0.0000 0.5106 0.0018 0.0000 0.8157 -0.0084 -0.0101 0.0001 0.2691 0.0062 -0.0004 0.0304 -0.0004 0.0157 -0.0021 ( 19.00%) 0.4359* H 4 s(100.00%) 1.0000 0.0000 4. (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 5. (1.99992) LP ( 1) O 1 s( 21.73%)p 3.60( 78.20%)d 0.00( 0.07%) 0.0000 0.4662 -0.0047 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.8842 -0.0143 0.0000 0.0000 0.0000 0.0000 -0.0265 6. (0.00000) RY*( 1) O 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) O 1 s(100.00%) 8. (0.00000) RY*( 3) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) O 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 12. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 13. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 14. (0.00000) RY*( 9) O 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 15. (0.00000) RY*(10) O 1 s( 0.02%)p 1.95( 0.05%)d99.99( 99.93%) 16. (0.00006) RY*( 1) H 2 s(100.00%) 17. (0.00006) RY*( 1) H 3 s(100.00%) 18. (0.00006) RY*( 1) H 4 s(100.00%) 19. (0.00004) BD*( 1) O 1 - H 2 ( 19.01%) 0.4360* O 1 s( 26.08%)p 2.83( 73.80%)d 0.00( 0.12%) ( 80.99%) -0.8999* H 2 s(100.00%) 20. (0.00004) BD*( 1) O 1 - H 3 ( 19.01%) 0.4360* O 1 s( 26.09%)p 2.83( 73.80%)d 0.00( 0.12%) ( 80.99%) -0.8999* H 3 s(100.00%) 21. (0.00004) BD*( 1) O 1 - H 4 ( 19.00%) 0.4359* O 1 s( 26.08%)p 2.83( 73.81%)d 0.00( 0.12%) ( 81.00%) -0.9000* H 4 s(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 ======================================================================================== 1. BD ( 1) O 1 - H 2 69.9 239.3 71.2 239.3 1.3 -- -- -- 2. BD ( 1) O 1 - H 3 69.9 119.3 71.2 119.3 1.3 -- -- -- 3. BD ( 1) O 1 - H 4 69.9 359.3 71.2 359.3 1.3 -- -- -- 5. LP ( 1) O 1 -- -- 180.0 0.0 -- -- -- -- 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 (H3O) 1. BD ( 1) O 1 - H 2 1.99996 -1.12278 2. BD ( 1) O 1 - H 3 1.99996 -1.12281 3. BD ( 1) O 1 - H 4 1.99996 -1.12253 4. CR ( 1) O 1 1.99990 -20.61977 5. LP ( 1) O 1 1.99992 -0.83929 6. RY*( 1) O 1 0.00000 2.55806 7. RY*( 2) O 1 0.00000 2.72554 8. RY*( 3) O 1 0.00000 1.15575 9. RY*( 4) O 1 0.00000 1.15565 10. RY*( 5) O 1 0.00000 1.03749 11. RY*( 6) O 1 0.00000 2.32624 12. RY*( 7) O 1 0.00000 2.10804 13. RY*( 8) O 1 0.00000 2.10890 14. RY*( 9) O 1 0.00000 2.32663 15. RY*( 10) O 1 0.00000 2.09938 16. RY*( 1) H 2 0.00006 0.61454 17. RY*( 1) H 3 0.00006 0.61451 18. RY*( 1) H 4 0.00006 0.61480 19. BD*( 1) O 1 - H 2 0.00004 0.61883 20. BD*( 1) O 1 - H 3 0.00004 0.61890 21. BD*( 1) O 1 - H 4 0.00004 0.61819 ------------------------------- Total Lewis 9.99972 ( 99.9972%) Valence non-Lewis 0.00011 ( 0.0011%) Rydberg non-Lewis 0.00017 ( 0.0017%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\H3O1(1+)\ZDANOVSKAIA\20-Mar-2 019\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent =Water) Geom=Connectivity\\H3O(+1) Hydronium\\1,1\O\H,1,0.988641036\H, 1,0.988613796,2,108.8277329\H,1,0.988942824,2,108.8364364,3,118.474126 3,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-76.412484\MP2=-76.5997221\ RMSD=9.976e-10\PG=C01 [X(H3O1)]\\@ A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 0 minutes 1.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 20:28:17 2019.