Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/96902/Gau-13070.inp" -scrdir="/scratch/webmo-13362/96902/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13071. 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 24-Mar-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------- #N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=10,25=1,30=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------- 2. H3O(+1) ---------- 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 0.97904 B2 0.97904 B3 0.97904 A1 113.2658 A2 113.2658 D1 130.75956 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 0.979038 3 1 0 0.899424 0.000000 -0.386717 4 1 0 -0.587222 -0.681274 -0.386717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.979038 0.000000 3 H 0.979037 1.635314 0.000000 4 H 0.979037 1.635314 1.635314 0.000000 Stoichiometry H3O(1+) Framework group C3[C3(O),X(H3)] Deg. of freedom 2 Full point group C3 NOp 3 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 0.000000 0.000000 0.070645 2 1 0 0.000000 0.944149 -0.188387 3 1 0 -0.817657 -0.472074 -0.188387 4 1 0 0.817657 -0.472074 -0.188387 --------------------------------------------------------------------- Rotational constants (GHZ): 332.8792160 332.8792160 187.5123078 Standard basis: CC-pVTZ (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 7 1.00 0.000000000000 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 S 6 1.00 0.000000000000 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 S 1 1.00 0.000000000000 0.1752000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2384000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 P 1 1.00 0.000000000000 0.7156000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2314000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6450000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1428000000D+01 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** There are 80 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 103 primitive gaussians, 80 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.9429613543 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 72 RedAO= T EigKep= 1.42D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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. Initial guess orbital symmetries: Occupied (A) (A) (E) (E) (A) Virtual (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=5461438. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RM062X) = -76.7014731816 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (E) (E) (A) Virtual (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (?A) (?A) (?A) (A) (?A) (?A) (?A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.05500 -1.57435 -1.01866 -1.01863 -0.83198 Alpha virt. eigenvalues -- -0.23105 -0.13971 -0.13970 0.08131 0.08135 Alpha virt. eigenvalues -- 0.14450 0.23033 0.32086 0.32086 0.33164 Alpha virt. eigenvalues -- 0.33165 0.52796 0.66276 0.79260 0.79262 Alpha virt. eigenvalues -- 0.87017 1.01764 1.02760 1.02761 1.48181 Alpha virt. eigenvalues -- 1.48202 1.60057 1.60062 1.70215 1.88559 Alpha virt. eigenvalues -- 2.18795 2.18842 2.83583 2.83622 2.90646 Alpha virt. eigenvalues -- 2.91986 2.92008 2.93280 3.04609 3.29339 Alpha virt. eigenvalues -- 3.30308 3.30330 3.35432 3.35440 3.44871 Alpha virt. eigenvalues -- 3.55719 3.55767 3.70792 3.73415 3.73419 Alpha virt. eigenvalues -- 3.89997 4.16369 4.16379 4.27761 4.45064 Alpha virt. eigenvalues -- 4.51774 4.51853 5.22323 5.22323 5.91804 Alpha virt. eigenvalues -- 6.12673 6.12678 6.17054 6.33576 6.33577 Alpha virt. eigenvalues -- 6.46909 6.71332 6.79722 6.79798 7.21374 Alpha virt. eigenvalues -- 7.21410 13.11099 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.05500 -1.57435 -1.01866 -1.01863 -0.83198 1 1 O 1S 0.97611 -0.20649 0.00000 0.00000 -0.03984 2 2S -0.00598 0.49424 0.00001 0.00000 0.10483 3 3S 0.04557 0.14273 0.00000 0.00000 0.03361 4 4S 0.00690 0.26086 -0.00024 0.00000 0.11802 5 5PX 0.00000 0.00000 0.00000 0.31228 0.00000 6 5PY 0.00000 0.00000 0.31227 0.00000 -0.00002 7 5PZ -0.00101 -0.03388 0.00002 0.00000 0.36581 8 6PX 0.00000 0.00000 0.00000 0.36187 0.00000 9 6PY 0.00000 0.00003 0.36186 0.00000 -0.00003 10 6PZ -0.00039 -0.04589 0.00002 0.00000 0.44889 11 7PX 0.00000 0.00000 0.00000 0.14338 0.00000 12 7PY 0.00000 -0.00001 0.14344 0.00000 0.00000 13 7PZ -0.00088 -0.01127 0.00007 0.00000 0.30540 14 8D 0 -0.00030 -0.00447 0.00000 0.00000 -0.00343 15 8D+1 0.00000 0.00000 0.00000 -0.00719 0.00000 16 8D-1 0.00000 0.00000 -0.00720 0.00000 0.00000 17 8D+2 0.00000 0.00000 -0.00697 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 -0.00697 0.00000 19 9D 0 -0.00033 -0.00809 0.00001 0.00000 -0.01435 20 9D+1 0.00000 0.00000 0.00000 -0.01146 0.00000 21 9D-1 0.00000 -0.00002 -0.01145 0.00000 0.00001 22 9D+2 0.00000 0.00000 -0.00026 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 -0.00023 0.00000 24 10F 0 0.00012 0.00201 0.00000 0.00000 -0.00504 25 10F+1 0.00000 0.00000 0.00000 -0.00328 0.00000 26 10F-1 0.00000 0.00000 -0.00328 0.00000 0.00000 27 10F+2 0.00000 0.00000 -0.00009 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 -0.00010 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00001 0.00000 30 10F-3 -0.00031 -0.00203 0.00000 0.00000 0.00083 31 2 H 1S 0.00031 0.07526 0.16104 0.00000 -0.03373 32 2S -0.00237 0.05481 0.22557 0.00000 -0.03692 33 3S -0.00019 0.00017 0.02772 0.00000 -0.00763 34 4PX 0.00000 0.00000 0.00000 0.00629 0.00000 35 4PY 0.00030 -0.01024 -0.01563 0.00000 0.00367 36 4PZ -0.00012 0.00234 0.00640 0.00000 0.00887 37 5PX 0.00000 0.00000 0.00000 0.01828 0.00000 38 5PY 0.00117 -0.01118 -0.03941 0.00000 0.00817 39 5PZ -0.00023 0.00174 0.01188 0.00000 0.02355 40 6D 0 0.00028 -0.00078 -0.00277 0.00000 0.00215 41 6D+1 0.00000 0.00000 0.00000 0.00059 0.00000 42 6D-1 0.00038 -0.00069 -0.00374 0.00000 -0.00477 43 6D+2 0.00068 -0.00128 -0.00480 0.00000 0.00078 44 6D-2 0.00000 0.00000 0.00000 -0.00289 0.00000 45 3 H 1S 0.00031 0.07529 -0.08057 -0.13945 -0.03379 46 2S -0.00237 0.05480 -0.11261 -0.19533 -0.03682 47 3S -0.00019 0.00018 -0.01386 -0.02401 -0.00763 48 4PX -0.00026 0.00890 -0.00953 -0.01021 -0.00320 49 4PY -0.00015 0.00511 0.00082 -0.00947 -0.00184 50 4PZ -0.00012 0.00232 -0.00317 -0.00550 0.00888 51 5PX -0.00101 0.00968 -0.02492 -0.02497 -0.00704 52 5PY -0.00058 0.00559 0.00389 -0.02499 -0.00407 53 5PZ -0.00023 0.00173 -0.00594 -0.01031 0.02355 54 6D 0 0.00028 -0.00079 0.00138 0.00240 0.00216 55 6D+1 -0.00033 0.00059 -0.00187 -0.00265 0.00412 56 6D-1 -0.00019 0.00034 -0.00048 -0.00187 0.00239 57 6D+2 -0.00034 0.00066 -0.00338 -0.00086 -0.00040 58 6D-2 -0.00059 0.00112 -0.00083 -0.00433 -0.00068 59 4 H 1S 0.00031 0.07529 -0.08057 0.13945 -0.03379 60 2S -0.00237 0.05480 -0.11261 0.19533 -0.03682 61 3S -0.00019 0.00018 -0.01386 0.02401 -0.00763 62 4PX 0.00026 -0.00890 0.00953 -0.01021 0.00320 63 4PY -0.00015 0.00511 0.00082 0.00947 -0.00184 64 4PZ -0.00012 0.00232 -0.00317 0.00550 0.00888 65 5PX 0.00101 -0.00968 0.02492 -0.02497 0.00704 66 5PY -0.00058 0.00559 0.00389 0.02499 -0.00407 67 5PZ -0.00023 0.00173 -0.00594 0.01031 0.02355 68 6D 0 0.00028 -0.00079 0.00138 -0.00240 0.00216 69 6D+1 0.00033 -0.00059 0.00187 -0.00265 -0.00412 70 6D-1 -0.00019 0.00034 -0.00048 0.00187 0.00239 71 6D+2 -0.00034 0.00066 -0.00338 0.00086 -0.00040 72 6D-2 0.00059 -0.00112 0.00083 -0.00433 0.00068 6 7 8 9 10 V V V V V Eigenvalues -- -0.23105 -0.13971 -0.13970 0.08131 0.08135 1 1 O 1S -0.09541 0.00000 -0.00001 0.00000 0.00004 2 2S 0.23996 0.00000 0.00001 0.00000 -0.00016 3 3S 0.07865 0.00000 0.00001 0.00000 -0.00004 4 4S 1.34919 0.00000 0.00048 0.00000 0.00053 5 5PX 0.00000 0.19420 0.00000 0.07278 0.00000 6 5PY 0.00004 0.00000 -0.19421 0.00000 -0.07282 7 5PZ -0.06393 0.00000 0.00000 0.00000 0.00004 8 6PX 0.00000 0.28382 0.00000 0.18396 0.00000 9 6PY 0.00005 0.00000 -0.28383 0.00000 -0.18397 10 6PZ -0.12294 0.00000 -0.00002 0.00000 0.00003 11 7PX 0.00000 0.76186 0.00000 0.74837 0.00000 12 7PY 0.00002 0.00000 -0.76191 0.00000 -0.74833 13 7PZ -0.18148 0.00000 -0.00010 0.00000 -0.00010 14 8D 0 0.00427 0.00000 0.00000 0.00000 -0.00001 15 8D+1 0.00000 0.00252 0.00000 0.00821 0.00000 16 8D-1 0.00000 0.00000 -0.00252 0.00000 -0.00820 17 8D+2 0.00000 0.00000 -0.00585 0.00000 -0.02768 18 8D-2 0.00000 0.00586 0.00000 0.02769 0.00000 19 9D 0 -0.02017 0.00000 -0.00001 0.00000 -0.00003 20 9D+1 0.00000 -0.02206 0.00000 -0.02014 0.00000 21 9D-1 0.00000 0.00000 0.02206 0.00000 0.02011 22 9D+2 -0.00002 0.00000 0.00472 0.00000 0.06427 23 9D-2 0.00000 -0.00474 0.00000 -0.06436 0.00000 24 10F 0 0.00265 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 -0.00298 0.00000 -0.00865 0.00000 26 10F-1 0.00000 0.00000 0.00298 0.00000 0.00864 27 10F+2 0.00001 0.00000 -0.00018 0.00000 -0.01079 28 10F-2 0.00000 0.00018 0.00000 0.01080 0.00000 29 10F+3 0.00000 0.00000 0.00000 -0.00001 0.00000 30 10F-3 -0.00488 0.00000 0.00001 0.00000 0.00001 31 2 H 1S -0.05971 0.00000 0.07143 0.00000 0.14551 32 2S -0.30509 0.00000 0.39880 0.00000 1.42921 33 3S -0.51687 0.00000 1.51485 0.00000 -1.02552 34 4PX 0.00000 0.00667 0.00000 0.00756 0.00000 35 4PY -0.00998 0.00000 0.01757 0.00000 -0.04496 36 4PZ 0.00017 0.00000 -0.00691 0.00000 0.00811 37 5PX 0.00000 -0.01969 0.00000 0.20176 0.00000 38 5PY 0.07757 0.00000 -0.09549 0.00000 -0.00437 39 5PZ -0.02010 0.00000 0.01980 0.00000 0.00551 40 6D 0 0.00228 0.00000 -0.00438 0.00000 -0.00369 41 6D+1 0.00000 0.00167 0.00000 0.01112 0.00000 42 6D-1 0.00460 0.00000 -0.00166 0.00000 -0.01041 43 6D+2 0.00336 0.00000 -0.00757 0.00000 -0.02307 44 6D-2 0.00000 -0.00031 0.00000 -0.01558 0.00000 45 3 H 1S -0.05960 0.06184 -0.03564 0.12597 -0.07252 46 2S -0.30506 0.34546 -0.19959 1.23735 -0.71410 47 3S -0.51672 1.31199 -0.75759 -0.88763 0.51210 48 4PX 0.00864 -0.01151 0.01050 0.03566 -0.01620 49 4PY 0.00501 -0.01051 -0.00060 0.01617 -0.01687 50 4PZ 0.00018 -0.00600 0.00346 0.00698 -0.00403 51 5PX -0.06722 0.06675 -0.04998 0.05391 0.08521 52 5PY -0.03878 0.04990 -0.00914 -0.08539 -0.15255 53 5PZ -0.02011 0.01715 -0.00991 0.00477 -0.00272 54 6D 0 0.00228 -0.00380 0.00220 -0.00320 0.00186 55 6D+1 -0.00398 0.00166 0.00001 0.01058 0.00032 56 6D-1 -0.00229 -0.00002 -0.00167 -0.00033 -0.01093 57 6D+2 -0.00171 0.00344 -0.00168 0.01679 0.00587 58 6D-2 -0.00292 0.00562 -0.00342 0.01345 -0.01674 59 4 H 1S -0.05960 -0.06184 -0.03564 -0.12597 -0.07252 60 2S -0.30506 -0.34546 -0.19959 -1.23735 -0.71410 61 3S -0.51672 -1.31199 -0.75759 0.88763 0.51210 62 4PX -0.00864 -0.01151 -0.01050 0.03566 0.01620 63 4PY 0.00501 0.01051 -0.00060 -0.01617 -0.01687 64 4PZ 0.00018 0.00600 0.00346 -0.00698 -0.00403 65 5PX 0.06722 0.06675 0.04998 0.05391 -0.08521 66 5PY -0.03878 -0.04990 -0.00914 0.08539 -0.15255 67 5PZ 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63 64 65 61 3S 0.00165 62 4PX 0.00000 0.00057 63 4PY 0.00000 0.00000 0.00024 64 4PZ 0.00000 0.00000 0.00000 0.00025 65 5PX 0.00000 0.00074 0.00000 0.00000 0.00278 66 5PY 0.00000 0.00000 0.00034 0.00000 0.00000 67 5PZ 0.00000 0.00000 0.00000 0.00036 0.00000 68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 5PY 0.00138 67 5PZ 0.00000 0.00140 68 6D 0 0.00000 0.00000 0.00003 69 6D+1 0.00000 0.00000 0.00000 0.00006 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002 71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 71 6D+2 0.00003 72 6D-2 0.00000 0.00004 Gross orbital populations: 1 1 1 O 1S 1.96099 2 2S 0.96340 3 3S 0.23575 4 4S 0.49979 5 5PX 0.40161 6 5PY 0.40158 7 5PZ 0.52921 8 6PX 0.65949 9 6PY 0.65947 10 6PZ 0.84408 11 7PX 0.22650 12 7PY 0.22660 13 7PZ 0.46271 14 8D 0 0.00030 15 8D+1 0.00056 16 8D-1 0.00056 17 8D+2 0.00067 18 8D-2 0.00067 19 9D 0 0.00135 20 9D+1 0.00242 21 9D-1 0.00242 22 9D+2 0.00008 23 9D-2 0.00007 24 10F 0 0.00033 25 10F+1 0.00021 26 10F-1 0.00021 27 10F+2 -0.00001 28 10F-2 -0.00001 29 10F+3 0.00000 30 10F-3 0.00021 31 2 H 1S 0.22853 32 2S 0.31763 33 3S 0.01471 34 4PX 0.00182 35 4PY 0.01195 36 4PZ 0.00435 37 5PX 0.01382 38 5PY 0.01761 39 5PZ 0.02270 40 6D 0 0.00076 41 6D+1 0.00006 42 6D-1 0.00307 43 6D+2 0.00127 44 6D-2 0.00137 45 3 H 1S 0.22856 46 2S 0.31748 47 3S 0.01472 48 4PX 0.00946 49 4PY 0.00434 50 4PZ 0.00434 51 5PX 0.01664 52 5PY 0.01478 53 5PZ 0.02271 54 6D 0 0.00076 55 6D+1 0.00231 56 6D-1 0.00081 57 6D+2 0.00135 58 6D-2 0.00130 59 4 H 1S 0.22856 60 2S 0.31748 61 3S 0.01472 62 4PX 0.00946 63 4PY 0.00434 64 4PZ 0.00434 65 5PX 0.01664 66 5PY 0.01478 67 5PZ 0.02271 68 6D 0 0.00076 69 6D+1 0.00231 70 6D-1 0.00081 71 6D+2 0.00135 72 6D-2 0.00130 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.041904 0.346350 0.346483 0.346483 2 H 0.346350 0.332803 -0.019754 -0.019754 3 H 0.346483 -0.019754 0.332670 -0.019830 4 H 0.346483 -0.019754 -0.019830 0.332670 Mulliken charges: 1 1 O -0.081219 2 H 0.360355 3 H 0.360432 4 H 0.360432 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 Electronic spatial extent (au): = 18.3092 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3972 Tot= 1.3972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4195 YY= -2.4199 ZZ= -6.2389 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2733 YY= 1.2729 ZZ= -2.5461 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.8169 ZZZ= -0.5700 XYY= 0.0000 XXY= -1.8172 XXZ= -0.8706 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8706 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.0524 YYYY= -3.0529 ZZZZ= -4.8152 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.4007 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.0176 XXZZ= -1.6562 YYZZ= -1.6562 XXYZ= 0.4007 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.394296135432D+01 E-N=-2.048861791919D+02 KE= 7.633113836752D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.055000 29.144371 2 O -1.574354 2.688821 3 O -1.018661 1.958123 4 O -1.018627 1.958207 5 O -0.831978 2.416046 6 V -0.231053 0.931534 7 V -0.139711 0.890194 8 V -0.139700 0.890228 9 V 0.081312 1.003190 10 V 0.081353 1.003147 11 V 0.144498 1.336071 12 V 0.230327 1.646580 13 V 0.320861 1.263800 14 V 0.320862 1.264500 15 V 0.331641 1.500689 16 V 0.331646 1.500112 17 V 0.527961 1.661517 18 V 0.662765 1.305870 19 V 0.792604 1.377688 20 V 0.792622 1.377726 21 V 0.870165 1.828908 22 V 1.017640 2.644615 23 V 1.027597 2.341787 24 V 1.027606 2.341695 25 V 1.481809 2.707654 26 V 1.482025 2.707636 27 V 1.600573 2.799874 28 V 1.600615 2.799948 29 V 1.702150 3.135749 30 V 1.885586 3.677901 31 V 2.187954 4.090987 32 V 2.188420 4.090891 33 V 2.835829 3.875238 34 V 2.836224 3.874932 35 V 2.906456 4.032026 36 V 2.919857 4.075935 37 V 2.920081 4.076413 38 V 2.932802 3.947004 39 V 3.046090 4.299183 40 V 3.293387 7.671136 41 V 3.303082 4.380023 42 V 3.303296 4.380727 43 V 3.354321 5.182247 44 V 3.354398 5.182497 45 V 3.448712 4.676777 46 V 3.557191 6.620836 47 V 3.557665 6.620376 48 V 3.707918 5.335208 49 V 3.734147 4.765297 50 V 3.734188 4.765536 51 V 3.899971 4.910065 52 V 4.163686 5.796294 53 V 4.163788 5.795997 54 V 4.277611 7.669028 55 V 4.450638 7.646235 56 V 4.517740 5.959061 57 V 4.518526 5.958928 58 V 5.223226 7.985630 59 V 5.223228 7.986157 60 V 5.918038 8.085907 61 V 6.126729 9.401747 62 V 6.126784 9.402623 63 V 6.170544 9.617648 64 V 6.335757 8.797157 65 V 6.335770 8.795765 66 V 6.469092 9.435161 67 V 6.713315 8.658240 68 V 6.797216 9.484883 69 V 6.797981 9.483772 70 V 7.213741 10.558719 71 V 7.214105 10.558744 72 V 13.110992 35.023479 Total kinetic energy from orbitals= 7.633113836752D+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: 2. H3O(+1) Storage needed: 15924 in NPA, 20998 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99981 -19.84023 2 O 1 S Val( 2S) 1.65595 -1.44826 3 O 1 S Ryd( 3S) 0.00120 0.76026 4 O 1 S Ryd( 4S) 0.00000 9.14392 5 O 1 px Val( 2p) 1.57992 -0.77518 6 O 1 px Ryd( 3p) 0.00032 0.38853 7 O 1 px Ryd( 4p) 0.00000 4.21986 8 O 1 py Val( 2p) 1.57985 -0.77516 9 O 1 py Ryd( 3p) 0.00032 0.38849 10 O 1 py Ryd( 4p) 0.00000 4.21985 11 O 1 pz Val( 2p) 1.93826 -0.80887 12 O 1 pz Ryd( 3p) 0.00106 0.32567 13 O 1 pz Ryd( 4p) 0.00004 3.70740 14 O 1 dxy Ryd( 3d) 0.00025 3.02372 15 O 1 dxy Ryd( 4d) 0.00008 6.26703 16 O 1 dxz Ryd( 3d) 0.00129 2.35186 17 O 1 dxz Ryd( 4d) 0.00000 5.99933 18 O 1 dyz Ryd( 3d) 0.00129 2.35192 19 O 1 dyz Ryd( 4d) 0.00000 5.99943 20 O 1 dx2y2 Ryd( 3d) 0.00025 3.02399 21 O 1 dx2y2 Ryd( 4d) 0.00008 6.26704 22 O 1 dz2 Ryd( 3d) 0.00141 2.34337 23 O 1 dz2 Ryd( 4d) 0.00003 6.04032 24 O 1 f(0) Ryd( 4f) 0.00031 5.36839 25 O 1 f(C1) Ryd( 4f) 0.00010 5.39481 26 O 1 f(S1) Ryd( 4f) 0.00010 5.39482 27 O 1 f(C2) Ryd( 4f) 0.00000 5.59187 28 O 1 f(S2) Ryd( 4f) 0.00000 5.59200 29 O 1 f(C3) Ryd( 4f) 0.00000 5.93400 30 O 1 f(S3) Ryd( 4f) 0.00005 6.07309 31 H 2 S Val( 1S) 0.41025 -0.15821 32 H 2 S Ryd( 3S) 0.00054 1.70414 33 H 2 S Ryd( 2S) 0.00007 0.21799 34 H 2 px Ryd( 2p) 0.00022 2.05538 35 H 2 px Ryd( 3p) 0.00001 2.53210 36 H 2 py Ryd( 3p) 0.00036 3.72882 37 H 2 py Ryd( 2p) 0.00017 2.90770 38 H 2 pz Ryd( 2p) 0.00085 2.17265 39 H 2 pz Ryd( 3p) 0.00013 2.46011 40 H 2 dxy Ryd( 3d) 0.00002 3.65805 41 H 2 dxz Ryd( 3d) 0.00005 3.05084 42 H 2 dyz Ryd( 3d) 0.00004 3.73209 43 H 2 dx2y2 Ryd( 3d) 0.00002 3.82016 44 H 2 dz2 Ryd( 3d) 0.00001 3.34312 45 H 3 S Val( 1S) 0.41020 -0.15802 46 H 3 S Ryd( 3S) 0.00054 1.70379 47 H 3 S Ryd( 2S) 0.00007 0.21822 48 H 3 px Ryd( 3p) 0.00033 3.31083 49 H 3 px Ryd( 2p) 0.00013 2.81182 50 H 3 py Ryd( 2p) 0.00025 2.47493 51 H 3 py Ryd( 3p) 0.00005 2.62514 52 H 3 pz Ryd( 2p) 0.00085 2.17375 53 H 3 pz Ryd( 3p) 0.00013 2.45897 54 H 3 dxy Ryd( 3d) 0.00002 3.77967 55 H 3 dxz Ryd( 3d) 0.00004 3.56193 56 H 3 dyz Ryd( 3d) 0.00005 3.22106 57 H 3 dx2y2 Ryd( 3d) 0.00002 3.69857 58 H 3 dz2 Ryd( 3d) 0.00001 3.34305 59 H 4 S Val( 1S) 0.41020 -0.15802 60 H 4 S Ryd( 3S) 0.00054 1.70379 61 H 4 S Ryd( 2S) 0.00007 0.21822 62 H 4 px Ryd( 3p) 0.00033 3.31083 63 H 4 px Ryd( 2p) 0.00013 2.81182 64 H 4 py Ryd( 2p) 0.00025 2.47493 65 H 4 py Ryd( 3p) 0.00005 2.62514 66 H 4 pz Ryd( 2p) 0.00085 2.17375 67 H 4 pz Ryd( 3p) 0.00013 2.45897 68 H 4 dxy Ryd( 3d) 0.00002 3.77967 69 H 4 dxz Ryd( 3d) 0.00004 3.56193 70 H 4 dyz Ryd( 3d) 0.00005 3.22106 71 H 4 dx2y2 Ryd( 3d) 0.00002 3.69857 72 H 4 dz2 Ryd( 3d) 0.00001 3.34305 WARNING: Population inversion found on atom H 2 Population inversion found on atom H 3 Population inversion found on atom H 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.76196 1.99981 6.75398 0.00818 8.76196 H 2 0.58729 0.00000 0.41025 0.00246 0.41271 H 3 0.58734 0.00000 0.41020 0.00246 0.41266 H 4 0.58734 0.00000 0.41020 0.00246 0.41266 ======================================================================= * Total * 1.00000 1.99981 7.98462 0.01557 10.00000 Natural Population -------------------------------------------------------- Core 1.99981 ( 99.9905% of 2) Valence 7.98462 ( 99.8078% of 8) Natural Minimal Basis 9.98443 ( 99.8443% of 10) Natural Rydberg Basis 0.01557 ( 0.1557% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.66)2p( 5.10) H 2 1S( 0.41) H 3 1S( 0.41) H 4 1S( 0.41) 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 9.99422 0.00578 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99981 ( 99.990% of 2) Valence Lewis 7.99441 ( 99.930% of 8) ================== ============================ Total Lewis 9.99422 ( 99.942% of 10) ----------------------------------------------------- Valence non-Lewis 0.00020 ( 0.002% of 10) Rydberg non-Lewis 0.00559 ( 0.056% of 10) ================== ============================ Total non-Lewis 0.00578 ( 0.058% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99912) BD ( 1) O 1 - H 2 ( 79.45%) 0.8914* O 1 s( 28.65%)p 2.49( 71.27%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0001 0.5352 0.0065 0.0000 0.0000 0.0000 0.0000 0.8160 0.0115 -0.0002 -0.2161 0.0025 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.0233 0.0010 -0.0102 -0.0057 -0.0066 -0.0007 0.0043 0.0000 -0.0064 -0.0012 0.0000 0.0000 -0.0032 ( 20.55%) 0.4533* H 2 s( 99.85%)p 0.00( 0.14%)d 0.00( 0.01%) 0.9993 -0.0007 0.0001 0.0000 0.0000 -0.0286 0.0199 -0.0024 -0.0137 0.0000 0.0000 0.0053 0.0041 -0.0027 2. (1.99912) BD ( 1) O 1 - H 3 ( 79.45%) 0.8914* O 1 s( 28.65%)p 2.49( 71.27%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0001 -0.5352 -0.0065 0.0000 0.7067 0.0100 -0.0002 0.4080 0.0058 -0.0001 0.2162 -0.0026 0.0026 -0.0088 -0.0049 -0.0202 0.0009 -0.0117 0.0005 -0.0051 -0.0028 0.0066 0.0007 -0.0043 -0.0055 -0.0032 -0.0006 -0.0010 0.0000 0.0032 ( 20.55%) 0.4533* H 3 s( 99.85%)p 0.00( 0.14%)d 0.00( 0.01%) -0.9993 0.0007 -0.0001 -0.0249 0.0173 -0.0143 0.0099 0.0025 0.0137 0.0035 0.0046 0.0027 0.0020 0.0027 3. (1.99912) BD ( 1) O 1 - H 4 ( 79.45%) 0.8914* O 1 s( 28.65%)p 2.49( 71.27%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0001 0.5352 0.0065 0.0000 0.7067 0.0100 -0.0002 -0.4080 -0.0058 0.0001 -0.2162 0.0026 -0.0026 -0.0088 -0.0049 -0.0202 0.0009 0.0117 -0.0005 0.0051 0.0028 -0.0066 -0.0007 0.0043 -0.0055 0.0032 0.0006 -0.0010 0.0000 -0.0032 ( 20.55%) 0.4533* H 4 s( 99.85%)p 0.00( 0.14%)d 0.00( 0.01%) 0.9993 -0.0007 0.0001 -0.0249 0.0173 0.0143 -0.0099 -0.0025 -0.0137 0.0035 0.0046 -0.0027 -0.0020 -0.0027 4. (1.99981) CR ( 1) O 1 s(100.00%) 1.0000 0.0001 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 5. (1.99703) LP ( 1) O 1 s( 14.06%)p 6.11( 85.87%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0000 0.3743 -0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9264 -0.0227 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0245 0.0038 -0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 6. (0.00000) RY*( 1) O 1 s( 99.94%)p 0.00( 0.06%)d 0.00( 0.00%) f 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%) f 0.00( 0.00%) 9. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) f 0.00( 0.00%) 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%) f 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( 0.02%)d99.99( 99.98%) 15. (0.00000) RY*(10) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*(11) O 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) f 0.00( 0.00%) 17. (0.00000) RY*(12) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*(13) O 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) f 0.00( 0.00%) 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( 0.02%)d99.99( 99.98%) 21. (0.00000) RY*(16) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00001) RY*(17) O 1 s( 0.04%)p 0.88( 0.03%)d99.99( 99.93%) f 0.00( 0.00%) 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 1.00( 0.02%)d 0.00( 0.00%) f99.99( 99.98%) 25. (0.00000) RY*(20) O 1 s( 0.00%)p 0.00( 0.01%)d 0.00( 0.00%) f 1.00( 99.99%) 26. (0.00000) RY*(21) O 1 s( 0.00%)p 0.00( 0.01%)d 0.00( 0.00%) f 1.00( 99.99%) 27. (0.00000) RY*(22) O 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 28. (0.00000) RY*(23) O 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 29. (0.00000) RY*(24) O 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 30. (0.00000) RY*(25) O 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 31. (0.00099) RY*( 1) H 2 s( 12.70%)p 6.82( 86.58%)d 0.06( 0.71%) -0.0030 0.2631 0.2405 0.0000 0.0000 0.0897 0.0646 -0.9024 -0.1982 0.0000 0.0000 -0.0134 -0.0833 0.0049 32. (0.00056) RY*( 2) H 2 s( 84.78%)p 0.13( 10.75%)d 0.05( 4.47%) -0.0054 0.9128 -0.1208 0.0000 0.0000 -0.1610 -0.0369 0.2483 -0.1362 0.0000 0.0000 0.1902 -0.0682 -0.0623 33. (0.00029) RY*( 3) H 2 s( 0.00%)p 1.00( 78.00%)d 0.28( 22.00%) 0.0000 0.0000 0.0000 0.8565 0.2154 0.0000 0.0000 0.0000 0.0000 0.2383 -0.4040 0.0000 0.0000 0.0000 34. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 5) H 2 s( 1.90%)p51.54( 98.08%)d 0.01( 0.01%) 36. (0.00000) RY*( 6) H 2 s( 0.10%)p99.99( 99.89%)d 0.05( 0.01%) 37. (0.00000) RY*( 7) H 2 s( 92.48%)p 0.08( 7.45%)d 0.00( 0.07%) 38. (0.00000) RY*( 8) H 2 s( 3.92%)p24.53( 96.08%)d 0.00( 0.00%) 39. (0.00000) RY*( 9) H 2 s( 0.00%)p 1.00( 6.78%)d13.74( 93.22%) 40. (0.00000) RY*(10) H 2 s( 0.00%)p 1.00( 15.21%)d 5.57( 84.79%) 41. (0.00000) RY*(11) H 2 s( 3.16%)p 0.18( 0.58%)d30.47( 96.26%) 42. (0.00000) RY*(12) H 2 s( 0.78%)p 0.49( 0.38%)d99.99( 98.84%) 43. (0.00000) RY*(13) H 2 s( 0.32%)p 0.20( 0.06%)d99.99( 99.62%) 44. (0.00099) RY*( 1) H 3 s( 12.79%)p 6.76( 86.49%)d 0.06( 0.72%) -0.0031 0.2654 0.2397 -0.0775 -0.0563 -0.0453 -0.0325 -0.9018 -0.1986 0.0723 0.0117 0.0066 0.0418 0.0046 45. (0.00056) RY*( 2) H 3 s( 84.67%)p 0.13( 10.84%)d 0.05( 4.49%) -0.0054 0.9120 -0.1219 0.1409 0.0322 0.0790 0.0184 0.2503 -0.1354 0.0593 -0.1655 -0.0947 0.0339 -0.0622 46. (0.00029) RY*( 3) H 3 s( 0.00%)p 1.00( 77.99%)d 0.28( 22.01%) 0.0000 0.0018 0.0005 -0.4270 -0.1075 0.7422 0.1873 0.0003 -0.0005 -0.1194 0.2013 -0.3501 0.2066 -0.0003 47. (0.00000) RY*( 4) H 3 s( 0.08%)p99.99( 99.66%)d 3.33( 0.26%) 48. (0.00000) RY*( 5) H 3 s( 92.49%)p 0.08( 7.43%)d 0.00( 0.07%) 49. (0.00000) RY*( 6) H 3 s( 0.02%)p99.99( 99.98%)d 0.01( 0.00%) 50. (0.00000) RY*( 7) H 3 s( 1.88%)p52.17( 98.09%)d 0.01( 0.03%) 51. (0.00000) RY*( 8) H 3 s( 3.92%)p24.52( 96.08%)d 0.00( 0.00%) 52. (0.00000) RY*( 9) H 3 s( 0.61%)p 3.47( 2.10%)d99.99( 97.30%) 53. (0.00000) RY*(10) H 3 s( 2.21%)p 2.33( 5.15%)d41.93( 92.64%) 54. (0.00000) RY*(11) H 3 s( 0.96%)p12.96( 12.38%)d90.72( 86.67%) 55. (0.00000) RY*(12) H 3 s( 0.21%)p17.55( 3.60%)d99.99( 96.19%) 56. (0.00000) RY*(13) H 3 s( 0.32%)p 0.19( 0.06%)d99.99( 99.62%) 57. (0.00099) RY*( 1) H 4 s( 12.79%)p 6.76( 86.49%)d 0.06( 0.72%) -0.0031 0.2654 0.2397 0.0775 0.0563 -0.0453 -0.0325 -0.9018 -0.1986 -0.0723 -0.0117 0.0066 0.0418 0.0046 58. (0.00056) RY*( 2) H 4 s( 84.67%)p 0.13( 10.84%)d 0.05( 4.49%) -0.0054 0.9120 -0.1219 -0.1409 -0.0322 0.0790 0.0184 0.2503 -0.1354 -0.0593 0.1655 -0.0947 0.0339 -0.0622 59. (0.00029) RY*( 3) H 4 s( 0.00%)p 1.00( 77.99%)d 0.28( 22.01%) 0.0000 0.0018 0.0005 0.4270 0.1075 0.7422 0.1873 0.0003 -0.0005 0.1194 -0.2013 -0.3501 0.2066 -0.0003 60. (0.00000) RY*( 4) H 4 s( 0.08%)p99.99( 99.66%)d 3.33( 0.26%) 61. (0.00000) RY*( 5) H 4 s( 92.49%)p 0.08( 7.43%)d 0.00( 0.07%) 62. (0.00000) RY*( 6) H 4 s( 0.02%)p99.99( 99.98%)d 0.01( 0.00%) 63. (0.00000) RY*( 7) H 4 s( 1.88%)p52.17( 98.09%)d 0.01( 0.03%) 64. (0.00000) RY*( 8) H 4 s( 3.92%)p24.52( 96.08%)d 0.00( 0.00%) 65. (0.00000) RY*( 9) H 4 s( 0.61%)p 3.47( 2.10%)d99.99( 97.30%) 66. (0.00000) RY*(10) H 4 s( 2.21%)p 2.33( 5.15%)d41.93( 92.64%) 67. (0.00000) RY*(11) H 4 s( 0.96%)p12.96( 12.38%)d90.72( 86.67%) 68. (0.00000) RY*(12) H 4 s( 0.21%)p17.55( 3.60%)d99.99( 96.19%) 69. (0.00000) RY*(13) H 4 s( 0.32%)p 0.19( 0.06%)d99.99( 99.62%) 70. (0.00007) BD*( 1) O 1 - H 2 ( 20.55%) 0.4533* O 1 s( 28.65%)p 2.49( 71.27%)d 0.00( 0.07%) f 0.00( 0.01%) ( 79.45%) -0.8914* H 2 s( 99.85%)p 0.00( 0.14%)d 0.00( 0.01%) 71. (0.00007) BD*( 1) O 1 - H 3 ( 20.55%) 0.4533* O 1 s( 28.65%)p 2.49( 71.27%)d 0.00( 0.07%) f 0.00( 0.01%) ( 79.45%) -0.8914* H 3 s( 99.85%)p 0.00( 0.14%)d 0.00( 0.01%) 72. (0.00007) BD*( 1) O 1 - H 4 ( 20.55%) 0.4533* O 1 s( 28.65%)p 2.49( 71.27%)d 0.00( 0.07%) f 0.00( 0.01%) ( 79.45%) -0.8914* H 4 s( 99.85%)p 0.00( 0.14%)d 0.00( 0.01%) 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 ======================================================================================== 5. LP ( 1) O 1 -- -- 0.0 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 1. BD ( 1) O 1 - H 2 / 45. RY*( 2) H 3 0.77 3.17 0.044 1. BD ( 1) O 1 - H 2 / 58. RY*( 2) H 4 0.77 3.17 0.044 2. BD ( 1) O 1 - H 3 / 32. RY*( 2) H 2 0.77 3.17 0.044 2. BD ( 1) O 1 - H 3 / 58. RY*( 2) H 4 0.76 3.17 0.044 3. BD ( 1) O 1 - H 4 / 32. RY*( 2) H 2 0.77 3.17 0.044 3. BD ( 1) O 1 - H 4 / 45. RY*( 2) H 3 0.76 3.17 0.044 4. CR ( 1) O 1 / 32. RY*( 2) H 2 1.00 21.76 0.132 4. CR ( 1) O 1 / 45. RY*( 2) H 3 1.00 21.77 0.132 4. CR ( 1) O 1 / 58. RY*( 2) H 4 1.00 21.77 0.132 5. LP ( 1) O 1 / 7. RY*( 2) O 1 0.53 10.04 0.065 5. LP ( 1) O 1 / 31. RY*( 1) H 2 1.95 2.56 0.063 5. LP ( 1) O 1 / 44. RY*( 1) H 3 1.95 2.56 0.063 5. LP ( 1) O 1 / 57. RY*( 1) H 4 1.95 2.56 0.063 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3O) 1. BD ( 1) O 1 - H 2 1.99912 -1.24956 45(v),58(v) 2. BD ( 1) O 1 - H 3 1.99912 -1.24954 32(v),58(v) 3. BD ( 1) O 1 - H 4 1.99912 -1.24954 32(v),45(v) 4. CR ( 1) O 1 1.99981 -19.84060 32(v),45(v),58(v) 5. LP ( 1) O 1 1.99703 -0.89839 44(v),57(v),31(v),7(g) 6. RY*( 1) O 1 0.00000 0.76147 7. RY*( 2) O 1 0.00000 9.14392 8. RY*( 3) O 1 0.00000 0.38680 9. RY*( 4) O 1 0.00000 4.21985 10. RY*( 5) O 1 0.00000 0.38677 11. RY*( 6) O 1 0.00000 4.21984 12. RY*( 7) O 1 0.00000 0.32645 13. RY*( 8) O 1 0.00000 3.70749 14. RY*( 9) O 1 0.00000 3.02188 15. RY*( 10) O 1 0.00000 6.26690 16. RY*( 11) O 1 0.00000 2.35089 17. RY*( 12) O 1 0.00000 5.99928 18. RY*( 13) O 1 0.00000 2.35080 19. RY*( 14) O 1 0.00000 5.99939 20. RY*( 15) O 1 0.00000 3.02230 21. RY*( 16) O 1 0.00000 6.26691 22. RY*( 17) O 1 0.00001 2.34318 23. RY*( 18) O 1 0.00000 6.04017 24. RY*( 19) O 1 0.00000 5.36847 25. RY*( 20) O 1 0.00000 5.39495 26. RY*( 21) O 1 0.00000 5.39496 27. RY*( 22) O 1 0.00000 5.59189 28. RY*( 23) O 1 0.00000 5.59202 29. RY*( 24) O 1 0.00000 5.93400 30. RY*( 25) O 1 0.00000 6.07291 31. RY*( 1) H 2 0.00099 1.65736 32. RY*( 2) H 2 0.00056 1.92427 33. RY*( 3) H 2 0.00029 1.47558 34. RY*( 4) H 2 0.00000 3.09854 35. RY*( 5) H 2 0.00000 3.55068 36. RY*( 6) H 2 0.00000 2.95164 37. RY*( 7) H 2 0.00000 0.31191 38. RY*( 8) H 2 0.00000 2.75776 39. RY*( 9) H 2 0.00000 3.83324 40. RY*( 10) H 2 0.00000 2.88901 41. RY*( 11) H 2 0.00000 3.77783 42. RY*( 12) H 2 0.00000 3.82395 43. RY*( 13) H 2 0.00000 3.32449 44. RY*( 1) H 3 0.00099 1.65740 45. RY*( 2) H 3 0.00056 1.92491 46. RY*( 3) H 3 0.00029 1.47523 47. RY*( 4) H 3 0.00000 2.96286 48. RY*( 5) H 3 0.00000 0.31171 49. RY*( 6) H 3 0.00000 3.06534 50. RY*( 7) H 3 0.00000 3.54992 51. RY*( 8) H 3 0.00000 2.75614 52. RY*( 9) H 3 0.00000 3.83296 53. RY*( 10) H 3 0.00000 3.56430 54. RY*( 11) H 3 0.00000 3.16411 55. RY*( 12) H 3 0.00000 3.78424 56. RY*( 13) H 3 0.00000 3.32574 57. RY*( 1) H 4 0.00099 1.65740 58. RY*( 2) H 4 0.00056 1.92491 59. RY*( 3) H 4 0.00029 1.47523 60. RY*( 4) H 4 0.00000 2.96286 61. RY*( 5) H 4 0.00000 0.31171 62. RY*( 6) H 4 0.00000 3.06534 63. RY*( 7) H 4 0.00000 3.54992 64. RY*( 8) H 4 0.00000 2.75614 65. RY*( 9) H 4 0.00000 3.83296 66. RY*( 10) H 4 0.00000 3.56430 67. RY*( 11) H 4 0.00000 3.16411 68. RY*( 12) H 4 0.00000 3.78424 69. RY*( 13) H 4 0.00000 3.32574 70. BD*( 1) O 1 - H 2 0.00007 0.13113 71. BD*( 1) O 1 - H 3 0.00007 0.13132 72. BD*( 1) O 1 - H 4 0.00007 0.13132 ------------------------------- Total Lewis 9.99422 ( 99.9422%) Valence non-Lewis 0.00020 ( 0.0020%) Rydberg non-Lewis 0.00559 ( 0.0559%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-0-14\SP\RM062X\CC-pVTZ\H3O1(1+)\ZDANOVSKAIA\24-Mar-20 17\0\\#N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\2. H3O(+1)\\1,1\O\H,1,0.979037748\H,1,0.979037491,2,113.2658002\H,1, 0.979037491,2,113.2658002,3,130.7595638,0\\Version=EM64L-G09RevD.01\St ate=1-A\HF=-76.7014732\RMSD=4.545e-09\Dipole=0.2208499,-0.4819286,0.14 54233\Quadrupole=0.4883099,-1.2358951,0.7475852,1.0001815,-0.3018061,0 .6585876\PG=C03 [C3(O1),X(H3)]\\@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 0 minutes 21.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 24 17:29:03 2017.