Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324058/Gau-29351.inp" -scrdir="/scratch/webmo-13362/324058/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29352. 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 19-Jan-2019 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------ [Li2]+ ------ Symbolic Z-matrix: Charge = 1 Multiplicity = 2 Li Li 1 B1 Variables: B1 3.08525 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 3 0 0.000000 0.000000 0.000000 2 3 0 0.000000 0.000000 3.085250 --------------------------------------------------------------------- Stoichiometry Li2(1+,2) Framework group D*H[C*(Li.Li)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 3 0 0.000000 0.000000 1.542625 2 3 0 0.000000 0.000000 -1.542625 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 15.1347974 15.1347974 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 0.9004600000D+03 0.2287040374D-02 0.1344330000D+03 0.1763500289D-01 0.3043650000D+02 0.8734341430D-01 0.8626390000D+01 0.2809770460D+00 0.2483320000D+01 0.6587411078D+00 0.3031790000D+00 0.1187120194D+00 SP 3 1.00 0.000000000000 0.4868900000D+01 0.9332929951D-01 0.3276609658D-01 0.8569240000D+00 0.9430449951D+00 0.1597919833D+00 0.2432270000D+00 -0.2798269985D-02 0.8856669076D+00 SP 1 1.00 0.000000000000 0.6350700000D-01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2436830000D-01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.7400000000D-02 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4000000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.9004600000D+03 0.2287040374D-02 0.1344330000D+03 0.1763500289D-01 0.3043650000D+02 0.8734341430D-01 0.8626390000D+01 0.2809770460D+00 0.2483320000D+01 0.6587411078D+00 0.3031790000D+00 0.1187120194D+00 SP 3 1.00 0.000000000000 0.4868900000D+01 0.9332929951D-01 0.3276609658D-01 0.8569240000D+00 0.9430449951D+00 0.1597919833D+00 0.2432270000D+00 -0.2798269985D-02 0.8856669076D+00 SP 1 1.00 0.000000000000 0.6350700000D-01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2436830000D-01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.7400000000D-02 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4000000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1000000000D+00 0.1000000000D+01 **** There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 3 alpha electrons 2 beta electrons nuclear repulsion energy 1.5436657896 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 54 RedAO= T EigKep= 2.27D-04 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 ExpMin= 7.40D-03 ExpMax= 9.00D+02 ExpMxC= 1.34D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (SGU) (SGG) (SGG) Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGU) (SGG) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 2-SGG. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2016031. 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. SCF Done: E(UB3LYP) = -14.8233143848 A.U. after 8 cycles NFock= 8 Conv=0.43D-09 -V/T= 2.0091 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGU) (SGG) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state is 2-SGG. Alpha occ. eigenvalues -- -2.23204 -2.23201 -0.33372 Alpha virt. eigenvalues -- -0.20013 -0.18872 -0.18872 -0.16993 -0.12608 Alpha virt. eigenvalues -- -0.12608 -0.08655 -0.07301 -0.06947 -0.06947 Alpha virt. eigenvalues -- -0.06206 -0.05229 -0.05006 -0.05006 -0.03815 Alpha virt. eigenvalues -- -0.02906 -0.02131 -0.02131 -0.01550 -0.00484 Alpha virt. eigenvalues -- -0.00484 0.00010 0.02067 0.02374 0.02374 Alpha virt. eigenvalues -- 0.04101 0.04101 0.09177 0.09177 0.13683 Alpha virt. eigenvalues -- 0.18355 0.18355 0.25103 0.26550 0.26550 Alpha virt. eigenvalues -- 0.27427 0.28231 0.28231 0.32300 0.95735 Alpha virt. eigenvalues -- 0.95736 0.97748 0.97749 0.98291 0.98291 Alpha virt. eigenvalues -- 0.98893 0.98893 1.01358 1.03529 3.27999 Alpha virt. eigenvalues -- 3.53275 Beta occ. eigenvalues -- -2.22709 -2.22708 Beta virt. eigenvalues -- -0.23783 -0.19431 -0.16073 -0.16073 -0.15253 Beta virt. eigenvalues -- -0.11712 -0.11712 -0.07895 -0.06648 -0.06361 Beta virt. eigenvalues -- -0.06361 -0.05595 -0.04734 -0.04734 -0.04360 Beta virt. eigenvalues -- -0.03232 -0.01713 -0.01649 -0.01649 -0.01202 Beta virt. eigenvalues -- -0.00088 -0.00088 0.00242 0.03181 0.05047 Beta virt. eigenvalues -- 0.05057 0.06829 0.06829 0.10932 0.10940 Beta virt. eigenvalues -- 0.15693 0.19778 0.19778 0.25585 0.26823 Beta virt. eigenvalues -- 0.26823 0.28503 0.28695 0.28695 0.33819 Beta virt. eigenvalues -- 0.94627 0.94630 0.96633 0.96636 0.98363 Beta virt. eigenvalues -- 0.98363 0.98946 0.98946 1.01624 1.03781 Beta virt. eigenvalues -- 3.28655 3.53985 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--V (PIU)--V Eigenvalues -- -2.23204 -2.23201 -0.33372 -0.20013 -0.18872 1 1 Li 1S 0.43742 0.43782 -0.08153 -0.08632 0.00000 2 2S 0.30029 0.29844 -0.11501 -0.12665 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.17349 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00273 0.00271 -0.09689 0.07507 0.00000 6 3S 0.01077 0.03002 0.48875 0.72977 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.40669 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00192 -0.02623 -0.19404 -0.00991 0.00000 10 4S -0.00722 -0.01300 0.00848 0.21459 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.09350 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00165 0.00996 0.02867 0.04483 0.00000 14 5S 0.00167 0.00192 0.00504 0.09542 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00384 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ -0.00181 -0.00137 -0.01986 -0.02597 0.00000 18 6D 0 -0.00007 -0.00025 0.00549 -0.00082 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00135 20 6D-1 0.00000 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 0.00051 0.00952 0.04332 0.02379 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 -0.07603 25 7D-1 0.00000 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 Li 1S 0.43742 -0.43782 -0.08153 0.08632 0.00000 29 2S 0.30029 -0.29844 -0.11501 0.12665 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.17349 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ -0.00273 0.00271 0.09689 0.07507 0.00000 33 3S 0.01077 -0.03002 0.48875 -0.72977 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.40669 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00192 -0.02623 0.19404 -0.00991 0.00000 37 4S -0.00722 0.01300 0.00848 -0.21459 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.09350 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ -0.00165 0.00996 -0.02867 0.04483 0.00000 41 5S 0.00167 -0.00192 0.00504 -0.09542 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00384 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00181 -0.00137 0.01986 -0.02597 0.00000 45 6D 0 -0.00007 0.00025 0.00549 0.00082 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00135 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00051 -0.00952 0.04332 -0.02379 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.07603 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGG)--V Eigenvalues -- -0.18872 -0.16993 -0.12608 -0.12608 -0.08655 1 1 Li 1S 0.00000 -0.03288 0.00000 0.00000 -0.04092 2 2S 0.00000 -0.04178 0.00000 0.00000 -0.06381 3 2PX 0.00000 0.00000 0.20652 0.00000 0.00000 4 2PY 0.17349 0.00000 0.00000 0.20652 0.00000 5 2PZ 0.00000 0.20400 0.00000 0.00000 0.01933 6 3S 0.00000 0.23623 0.00000 0.00000 0.70869 7 3PX 0.00000 0.00000 0.52599 0.00000 0.00000 8 3PY 0.40669 0.00000 0.00000 0.52599 0.00000 9 3PZ 0.00000 0.38295 0.00000 0.00000 -0.00120 10 4S 0.00000 0.20276 0.00000 0.00000 -0.14797 11 4PX 0.00000 0.00000 0.32521 0.00000 0.00000 12 4PY 0.09350 0.00000 0.00000 0.32521 0.00000 13 4PZ 0.00000 0.05625 0.00000 0.00000 0.37661 14 5S 0.00000 0.01961 0.00000 0.00000 -0.42990 15 5PX 0.00000 0.00000 0.05173 0.00000 0.00000 16 5PY 0.00384 0.00000 0.00000 0.05173 0.00000 17 5PZ 0.00000 0.00981 0.00000 0.00000 0.24999 18 6D 0 0.00000 -0.00270 0.00000 0.00000 0.00620 19 6D+1 0.00000 0.00000 0.00590 0.00000 0.00000 20 6D-1 -0.00135 0.00000 0.00000 0.00590 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 -0.04141 0.00000 0.00000 0.04827 24 7D+1 0.00000 0.00000 -0.00200 0.00000 0.00000 25 7D-1 -0.07603 0.00000 0.00000 -0.00200 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 Li 1S 0.00000 -0.03288 0.00000 0.00000 -0.04092 29 2S 0.00000 -0.04178 0.00000 0.00000 -0.06381 30 2PX 0.00000 0.00000 -0.20652 0.00000 0.00000 31 2PY 0.17349 0.00000 0.00000 -0.20652 0.00000 32 2PZ 0.00000 -0.20400 0.00000 0.00000 -0.01933 33 3S 0.00000 0.23623 0.00000 0.00000 0.70869 34 3PX 0.00000 0.00000 -0.52599 0.00000 0.00000 35 3PY 0.40669 0.00000 0.00000 -0.52599 0.00000 36 3PZ 0.00000 -0.38295 0.00000 0.00000 0.00120 37 4S 0.00000 0.20276 0.00000 0.00000 -0.14797 38 4PX 0.00000 0.00000 -0.32521 0.00000 0.00000 39 4PY 0.09350 0.00000 0.00000 -0.32521 0.00000 40 4PZ 0.00000 -0.05625 0.00000 0.00000 -0.37661 41 5S 0.00000 0.01961 0.00000 0.00000 -0.42990 42 5PX 0.00000 0.00000 -0.05173 0.00000 0.00000 43 5PY 0.00384 0.00000 0.00000 -0.05173 0.00000 44 5PZ 0.00000 -0.00981 0.00000 0.00000 -0.24999 45 6D 0 0.00000 -0.00270 0.00000 0.00000 0.00620 46 6D+1 0.00000 0.00000 0.00590 0.00000 0.00000 47 6D-1 0.00135 0.00000 0.00000 0.00590 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 -0.04141 0.00000 0.00000 0.04827 51 7D+1 0.00000 0.00000 -0.00200 0.00000 0.00000 52 7D-1 0.07603 0.00000 0.00000 -0.00200 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 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0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 28 2 Li 1S 1.20063 0.60264 0.59799 0.00465 29 2S 0.78865 0.39126 0.39739 -0.00613 30 2PX 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.03260 0.03259 0.00001 0.03258 33 3S 0.36764 0.35899 0.00865 0.35034 34 3PX 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.10465 0.10671 -0.00206 0.10877 37 4S 0.00194 0.00404 -0.00211 0.00615 38 4PX 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 40 4PZ -0.01145 -0.01222 0.00077 -0.01298 41 5S 0.00259 0.00240 0.00020 0.00220 42 5PX 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 44 5PZ 0.00390 0.00390 0.00000 0.00390 45 6D 0 0.00041 0.00041 0.00000 0.00041 46 6D+1 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00000 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00844 0.00927 -0.00084 0.01011 51 7D+1 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00000 0.00000 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Li 2.300601 0.199399 2 Li 0.199399 2.300601 Atomic-Atomic Spin Densities. 1 2 1 Li 0.288953 0.211047 2 Li 0.211047 0.288953 Mulliken charges and spin densities: 1 2 1 Li 0.500000 0.500000 2 Li 0.500000 0.500000 Sum of Mulliken charges = 1.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Li 0.500000 0.500000 2 Li 0.500000 0.500000 Electronic spatial extent (au): = 46.8221 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7198 YY= -5.7198 ZZ= 17.0431 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5876 YY= -7.5876 ZZ= 15.1752 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.4191 YYYY= -16.4191 ZZZZ= 22.0697 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.4730 XXZZ= -8.2884 YYZZ= -8.2884 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.543665789583D+00 E-N=-3.608988804953D+01 KE= 1.468910723296D+01 Symmetry AG KE= 7.494046635261D+00 Symmetry B1G KE=-4.178474321806D-56 Symmetry B2G KE= 6.580805581161D-34 Symmetry B3G KE= 6.580805581161D-34 Symmetry AU KE= 2.634187043358D-55 Symmetry B1U KE= 7.195060597698D+00 Symmetry B2U KE= 1.635095121968D-34 Symmetry B3U KE= 1.635095121968D-34 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -2.232044 3.604260 2 (SGU)--O -2.232011 3.602638 3 (SGG)--O -0.333725 0.294544 4 (SGU)--V -0.200127 0.311894 5 (PIU)--V -0.188718 0.182435 6 (PIU)--V -0.188718 0.182435 7 (SGG)--V -0.169926 0.230333 8 (PIG)--V -0.126076 0.229568 9 (PIG)--V -0.126076 0.229568 10 (SGG)--V -0.086550 0.116885 11 (SGU)--V -0.073012 0.153549 12 (PIU)--V -0.069469 0.071007 13 (PIU)--V -0.069469 0.071007 14 (SGG)--V -0.062064 0.071200 15 (SGU)--V -0.052291 0.166404 16 (PIG)--V -0.050063 0.072334 17 (PIG)--V -0.050063 0.072334 18 (SGU)--V -0.038149 0.076829 19 (SGG)--V -0.029061 0.124143 20 (PIU)--V -0.021310 0.137617 21 (PIU)--V -0.021310 0.137617 22 (SGG)--V -0.015499 0.199241 23 (PIG)--V -0.004845 0.183180 24 (PIG)--V -0.004845 0.183180 25 (SGU)--V 0.000102 0.232067 26 (SGU)--V 0.020670 0.348995 27 (DLTG)--V 0.023740 0.320213 28 (DLTG)--V 0.023740 0.320213 29 (PIU)--V 0.041008 0.368831 30 (PIU)--V 0.041008 0.368831 31 (DLTU)--V 0.091770 0.385179 32 (DLTU)--V 0.091770 0.385179 33 (SGG)--V 0.136832 0.437513 34 (PIG)--V 0.183550 0.490752 35 (PIG)--V 0.183550 0.490752 36 (SGU)--V 0.251032 0.874696 37 (PIU)--V 0.265495 0.903357 38 (PIU)--V 0.265495 0.903357 39 (SGU)--V 0.274267 0.718567 40 (PIG)--V 0.282307 0.893049 41 (PIG)--V 0.282307 0.893049 42 (SGG)--V 0.322997 0.988709 43 (DLTG)--V 0.957355 1.565387 44 (DLTG)--V 0.957359 1.565387 45 (DLTU)--V 0.977485 1.581992 46 (DLTU)--V 0.977489 1.581992 47 (PIU)--V 0.982910 1.596265 48 (PIU)--V 0.982910 1.596265 49 (PIG)--V 0.988933 1.602300 50 (PIG)--V 0.988933 1.602300 51 (SGG)--V 1.013582 1.617599 52 (SGU)--V 1.035294 1.665407 53 (SGG)--V 3.279992 9.829881 54 (SGU)--V 3.532755 10.007847 Orbital energies and kinetic energies (beta): 1 2 1 (SGU)--O -2.227095 3.592422 2 (SGG)--O -2.227082 3.595243 3 (SGG)--V -0.237828 0.281159 4 (SGU)--V -0.194306 0.315415 5 (PIU)--V -0.160730 0.184599 6 (PIU)--V -0.160730 0.184599 7 (SGG)--V -0.152529 0.248319 8 (PIG)--V -0.117117 0.238861 9 (PIG)--V -0.117117 0.238861 10 (SGG)--V -0.078952 0.096312 11 (SGU)--V -0.066485 0.100611 12 (PIU)--V -0.063608 0.066001 13 (PIU)--V -0.063608 0.066001 14 (SGG)--V -0.055952 0.063784 15 (PIG)--V -0.047337 0.065259 16 (PIG)--V -0.047337 0.065259 17 (SGU)--V -0.043603 0.146405 18 (SGU)--V -0.032317 0.116134 19 (SGG)--V -0.017127 0.193854 20 (PIU)--V -0.016485 0.163511 21 (PIU)--V -0.016485 0.163511 22 (SGG)--V -0.012020 0.161937 23 (PIG)--V -0.000885 0.195794 24 (PIG)--V -0.000885 0.195794 25 (SGU)--V 0.002423 0.225315 26 (SGU)--V 0.031810 0.388170 27 (DLTG)--V 0.050469 0.321788 28 (DLTG)--V 0.050568 0.321798 29 (PIU)--V 0.068291 0.361927 30 (PIU)--V 0.068291 0.361927 31 (DLTU)--V 0.109323 0.386750 32 (DLTU)--V 0.109403 0.386760 33 (SGG)--V 0.156933 0.456299 34 (PIG)--V 0.197782 0.502741 35 (PIG)--V 0.197782 0.502741 36 (SGU)--V 0.255846 0.857665 37 (PIU)--V 0.268229 0.888417 38 (PIU)--V 0.268229 0.888417 39 (SGU)--V 0.285028 0.741657 40 (PIG)--V 0.286949 0.866917 41 (PIG)--V 0.286949 0.866917 42 (SGG)--V 0.338192 0.966825 43 (DLTG)--V 0.946267 1.563812 44 (DLTG)--V 0.946296 1.563802 45 (DLTU)--V 0.966328 1.580421 46 (DLTU)--V 0.966357 1.580411 47 (PIU)--V 0.983625 1.595057 48 (PIU)--V 0.983625 1.595057 49 (PIG)--V 0.989461 1.601611 50 (PIG)--V 0.989461 1.601611 51 (SGG)--V 1.016237 1.617116 52 (SGU)--V 1.037812 1.664384 53 (SGG)--V 3.286548 9.833459 54 (SGU)--V 3.539847 10.010715 Total kinetic energy from orbitals= 1.468910723296D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Li(7) 0.12846 223.17830 79.63556 74.44427 2 Li(7) 0.12846 223.17830 79.63556 74.44427 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.012055 -0.012055 0.024110 2 Atom -0.012055 -0.012055 0.024110 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0121 -2.500 -0.892 -0.834 0.0029 1.0000 0.0000 1 Li(7) Bbb -0.0121 -2.500 -0.892 -0.834 1.0000 -0.0029 0.0000 Bcc 0.0241 5.000 1.784 1.668 0.0000 0.0000 1.0000 Baa -0.0121 -2.500 -0.892 -0.834 0.0000 1.0000 0.0000 2 Li(7) Bbb -0.0121 -2.500 -0.892 -0.834 1.0000 0.0000 0.0000 Bcc 0.0241 5.000 1.784 1.668 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- Running external command "gaunbo6 R" input file "/scratch/webmo-13362/324058/Gau-29352.EIn" output file "/scratch/webmo-13362/324058/Gau-29352.EOu" message file "/scratch/webmo-13362/324058/Gau-29352.EMs" fchk file "/scratch/webmo-13362/324058/Gau-29352.EFC" mat. el file "/scratch/webmo-13362/324058/Gau-29352.EUF" Writing Wrt12E file "/scratch/webmo-13362/324058/Gau-29352.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 1485 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write BETA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write BETA MO COEFFICIENTS from file 10526 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write BETA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write BETA SCF DENSITY MATRIX from file 10530 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. Write BETA FOCK MATRIX from file 10538 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: [Li2]+ NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Spin ----------------------------------------------------- 1 Li 1 s Cor( 1s) 1.99996 0.00000 2 Li 1 s Val( 2s) 0.41079 0.41079 3 Li 1 s Ryd( 4s) 0.00000 0.00000 4 Li 1 s Ryd( 3s) 0.00000 0.00000 5 Li 1 s Ryd( 5s) 0.00000 0.00000 6 Li 1 px Ryd( 2p) 0.00000 0.00000 7 Li 1 px Ryd( 3p) 0.00000 0.00000 8 Li 1 px Ryd( 5p) 0.00000 0.00000 9 Li 1 px Ryd( 4p) 0.00000 0.00000 10 Li 1 py Ryd( 2p) 0.00000 0.00000 11 Li 1 py Ryd( 3p) 0.00000 0.00000 12 Li 1 py Ryd( 5p) 0.00000 0.00000 13 Li 1 py Ryd( 4p) 0.00000 0.00000 14 Li 1 pz Ryd( 2p) 0.08708 0.08707 15 Li 1 pz Ryd( 3p) 0.00003 0.00000 16 Li 1 pz Ryd( 5p) 0.00000 0.00000 17 Li 1 pz Ryd( 4p) 0.00000 0.00000 18 Li 1 dxy Ryd( 3d) 0.00000 0.00000 19 Li 1 dxy Ryd( 4d) 0.00000 0.00000 20 Li 1 dxz Ryd( 3d) 0.00000 0.00000 21 Li 1 dxz Ryd( 4d) 0.00000 0.00000 22 Li 1 dyz Ryd( 3d) 0.00000 0.00000 23 Li 1 dyz Ryd( 4d) 0.00000 0.00000 24 Li 1 dx2y2 Ryd( 3d) 0.00000 0.00000 25 Li 1 dx2y2 Ryd( 4d) 0.00000 0.00000 26 Li 1 dz2 Ryd( 3d) 0.00215 0.00214 27 Li 1 dz2 Ryd( 4d) 0.00000 0.00000 28 Li 2 s Cor( 1s) 1.99996 0.00000 29 Li 2 s Val( 2s) 0.41079 0.41079 30 Li 2 s Ryd( 4s) 0.00000 0.00000 31 Li 2 s Ryd( 3s) 0.00000 0.00000 32 Li 2 s Ryd( 5s) 0.00000 0.00000 33 Li 2 px Ryd( 2p) 0.00000 0.00000 34 Li 2 px Ryd( 3p) 0.00000 0.00000 35 Li 2 px Ryd( 5p) 0.00000 0.00000 36 Li 2 px Ryd( 4p) 0.00000 0.00000 37 Li 2 py Ryd( 2p) 0.00000 0.00000 38 Li 2 py Ryd( 3p) 0.00000 0.00000 39 Li 2 py Ryd( 5p) 0.00000 0.00000 40 Li 2 py Ryd( 4p) 0.00000 0.00000 41 Li 2 pz Ryd( 2p) 0.08708 0.08707 42 Li 2 pz Ryd( 3p) 0.00003 0.00000 43 Li 2 pz Ryd( 5p) 0.00000 0.00000 44 Li 2 pz Ryd( 4p) 0.00000 0.00000 45 Li 2 dxy Ryd( 3d) 0.00000 0.00000 46 Li 2 dxy Ryd( 4d) 0.00000 0.00000 47 Li 2 dxz Ryd( 3d) 0.00000 0.00000 48 Li 2 dxz Ryd( 4d) 0.00000 0.00000 49 Li 2 dyz Ryd( 3d) 0.00000 0.00000 50 Li 2 dyz Ryd( 4d) 0.00000 0.00000 51 Li 2 dx2y2 Ryd( 3d) 0.00000 0.00000 52 Li 2 dx2y2 Ryd( 4d) 0.00000 0.00000 53 Li 2 dz2 Ryd( 3d) 0.00215 0.00214 54 Li 2 dz2 Ryd( 4d) 0.00000 0.00000 Summary of Natural Population Analysis: Natural Population Natural Natural --------------------------------------------- Spin Atom No Charge Core Valence Rydberg Total Density ------------------------------------------------------------------------------- Li 1 0.50000 1.99996 0.41079 0.08926 2.50000 0.50000 Li 2 0.50000 1.99996 0.41079 0.08926 2.50000 0.50000 =============================================================================== * Total * 1.00000 3.99991 0.82158 0.17851 5.00000 1.00000 Natural Population --------------------------------------------------------- Core 3.99991 ( 99.9978% of 4) Valence 0.82158 ( 82.1575% of 1) Natural Minimal Basis 4.82149 ( 96.4297% of 5) Natural Rydberg Basis 0.17851 ( 3.5703% of 5) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Li 1 [core]2s( 0.41)2p( 0.09) Li 2 [core]2s( 0.41)2p( 0.09) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 Li 1 s Cor( 1s) 0.99998 -2.23197 2 Li 1 s Val( 2s) 0.41079 -0.24703 3 Li 1 s Ryd( 4s) 0.00000 0.34748 4 Li 1 s Ryd( 3s) 0.00000 1.74438 5 Li 1 s Ryd( 5s) 0.00000 0.97889 6 Li 1 px Ryd( 2p) 0.00000 -0.14203 7 Li 1 px Ryd( 4p) 0.00000 0.26250 8 Li 1 px Ryd( 5p) 0.00000 -0.00733 9 Li 1 px Ryd( 3p) 0.00000 -0.04845 10 Li 1 py Ryd( 2p) 0.00000 -0.14203 11 Li 1 py Ryd( 4p) 0.00000 0.26250 12 Li 1 py Ryd( 5p) 0.00000 -0.00733 13 Li 1 py Ryd( 3p) 0.00000 -0.04845 14 Li 1 pz Ryd( 2p) 0.08707 -0.10909 15 Li 1 pz Ryd( 3p) 0.00001 0.29875 16 Li 1 pz Ryd( 5p) 0.00000 0.08418 17 Li 1 pz Ryd( 4p) 0.00000 0.13722 18 Li 1 dxy Ryd( 3d) 0.00000 0.08861 19 Li 1 dxy Ryd( 4d) 0.00000 0.93657 20 Li 1 dxz Ryd( 3d) 0.00000 0.12271 21 Li 1 dxz Ryd( 4d) 0.00000 0.95446 22 Li 1 dyz Ryd( 3d) 0.00000 0.12271 23 Li 1 dyz Ryd( 4d) 0.00000 0.95446 24 Li 1 dx2y2 Ryd( 3d) 0.00000 0.08861 25 Li 1 dx2y2 Ryd( 4d) 0.00000 0.93656 26 Li 1 dz2 Ryd( 3d) 0.00214 0.18668 27 Li 1 dz2 Ryd( 4d) 0.00000 0.98204 28 Li 2 s Cor( 1s) 0.99998 -2.23197 29 Li 2 s Val( 2s) 0.41079 -0.24703 30 Li 2 s Ryd( 4s) 0.00000 0.34748 31 Li 2 s Ryd( 3s) 0.00000 1.74438 32 Li 2 s Ryd( 5s) 0.00000 0.97889 33 Li 2 px Ryd( 2p) 0.00000 -0.14203 34 Li 2 px Ryd( 3p) 0.00000 0.26250 35 Li 2 px Ryd( 5p) 0.00000 -0.00733 36 Li 2 px Ryd( 4p) 0.00000 -0.04845 37 Li 2 py Ryd( 2p) 0.00000 -0.14203 38 Li 2 py Ryd( 3p) 0.00000 0.26250 39 Li 2 py Ryd( 5p) 0.00000 -0.00733 40 Li 2 py Ryd( 4p) 0.00000 -0.04845 41 Li 2 pz Ryd( 2p) 0.08707 -0.10909 42 Li 2 pz Ryd( 3p) 0.00001 0.29875 43 Li 2 pz Ryd( 5p) 0.00000 0.08418 44 Li 2 pz Ryd( 4p) 0.00000 0.13722 45 Li 2 dxy Ryd( 3d) 0.00000 0.08861 46 Li 2 dxy Ryd( 4d) 0.00000 0.93657 47 Li 2 dxz Ryd( 3d) 0.00000 0.12271 48 Li 2 dxz Ryd( 4d) 0.00000 0.95446 49 Li 2 dyz Ryd( 3d) 0.00000 0.12271 50 Li 2 dyz Ryd( 4d) 0.00000 0.95446 51 Li 2 dx2y2 Ryd( 3d) 0.00000 0.08861 52 Li 2 dx2y2 Ryd( 4d) 0.00000 0.93656 53 Li 2 dz2 Ryd( 3d) 0.00214 0.18668 54 Li 2 dz2 Ryd( 4d) 0.00000 0.98204 Population inversion found on atom Li 1 Population inversion found on atom Li 2 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- Li 1 0.00000 0.99998 0.41079 0.08923 1.50000 Li 2 0.00000 0.99998 0.41079 0.08923 1.50000 ==================================================================== * Total * 0.00000 1.99996 0.82158 0.17847 3.00000 Natural Population --------------------------------------------------------- Core 1.99996 ( 99.9980% of 2) Valence 0.82158 ( 82.1575% of 1) Natural Minimal Basis 2.82153 ( 94.0512% of 3) Natural Rydberg Basis 0.17847 ( 5.9488% of 3) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Li 1 [core]2s( 0.41)2p( 0.09) Li 2 [core]2s( 0.41)2p( 0.09) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 2.99996 0.00004 2 1 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 1.99996 ( 99.998% of 2) Valence Lewis 1.00000 (100.000% of 1) ================== ============================= Total Lewis 2.99996 ( 99.999% of 3) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 3) Rydberg non-Lewis 0.00004 ( 0.001% of 3) ================== ============================= Total non-Lewis 0.00004 ( 0.001% of 3) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (0.99998) CR ( 1)Li 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 2. (0.99998) CR ( 1)Li 2 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. (1.00000) BD ( 1)Li 1-Li 2 ( 50.00%) 0.7071*Li 1 s( 82.16%)p 0.21( 17.41%)d 0.01( 0.43%) 0.0000 0.9064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0654 0.0001 ( 50.00%) 0.7071*Li 2 s( 82.16%)p 0.21( 17.41%)d 0.01( 0.43%) 0.0000 0.9064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0654 0.0001 ---------------- non-Lewis ---------------------------------------------------- 4. (0.00000) BD*( 1)Li 1-Li 2 ( 50.00%) 0.7071*Li 1 s( 82.16%)p 0.21( 17.41%)d 0.01( 0.43%) ( 50.00%) -0.7071*Li 2 s( 82.16%)p 0.21( 17.41%)d 0.01( 0.43%) 5. (0.00002) RY ( 1)Li 1 s( 2.79%)p27.93( 78.05%)d 6.85( 19.15%) 6. (0.00000) RY ( 2)Li 1 s( 28.07%)p 1.60( 44.86%)d 0.96( 27.06%) 7. (0.00000) RY ( 3)Li 1 s( 73.40%)p 0.35( 25.70%)d 0.01( 0.90%) 8. (0.00000) RY ( 4)Li 1 s( 68.12%)p 0.45( 30.39%)d 0.02( 1.49%) 9. (0.00000) RY ( 5)Li 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY ( 6)Li 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY ( 7)Li 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY ( 8)Li 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY ( 9)Li 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY (10)Li 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY (11)Li 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY (12)Li 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY (13)Li 1 s( 27.67%)p 2.17( 60.14%)d 0.44( 12.18%) 18. (0.00000) RY (14)Li 1 s( 25.51%)p 1.92( 49.10%)d 1.00( 25.40%) 19. (0.00000) RY (15)Li 1 s( 22.17%)p 3.40( 75.37%)d 0.11( 2.46%) 20. (0.00000) RY (16)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY (17)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY (18)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY (19)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY (20)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY (21)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY (22)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY (23)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY (24)Li 1 s( 65.25%)p 0.27( 17.44%)d 0.27( 17.31%) 29. (0.00000) RY (25)Li 1 s( 4.86%)p 0.32( 1.53%)d19.26( 93.61%) 30. (0.00002) RY ( 1)Li 2 s( 2.79%)p27.93( 78.05%)d 6.85( 19.15%) 31. (0.00000) RY ( 2)Li 2 s( 28.07%)p 1.60( 44.86%)d 0.96( 27.06%) 32. (0.00000) RY ( 3)Li 2 s( 62.85%)p 0.54( 33.63%)d 0.06( 3.53%) 33. (0.00000) RY ( 4)Li 2 s( 81.90%)p 0.21( 17.41%)d 0.01( 0.69%) 34. (0.00000) RY ( 5)Li 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY ( 6)Li 2 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY ( 7)Li 2 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY ( 8)Li 2 s( 0.00%)p 1.00(100.00%) 38. (0.00000) RY ( 9)Li 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY (10)Li 2 s( 0.00%)p 1.00(100.00%) 40. (0.00000) RY (11)Li 2 s( 0.00%)p 1.00(100.00%) 41. (0.00000) RY (12)Li 2 s( 0.00%)p 1.00(100.00%) 42. (0.00000) RY (13)Li 2 s( 37.09%)p 0.71( 26.32%)d 0.99( 36.59%) 43. (0.00000) RY (14)Li 2 s( 10.76%)p 8.15( 87.68%)d 0.15( 1.57%) 44. (0.00000) RY (15)Li 2 s( 14.46%)p 5.76( 83.28%)d 0.16( 2.25%) 45. (0.00000) RY (16)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY (17)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY (18)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY (19)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY (20)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY (21)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY (22)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY (23)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY (24)Li 2 s( 79.81%)p 0.14( 10.89%)d 0.12( 9.30%) 54. (0.00000) RY (25)Li 2 s( 0.11%)p 4.35( 0.46%)d99.99( 99.44%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== None exceeding thresholds SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 None above threshold NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (Li2) ------ Lewis -------------------------------------- 1. CR ( 1)Li 1 0.99998 -2.23197 2. CR ( 1)Li 2 0.99998 -2.23197 3. BD ( 1)Li 1-Li 2 1.00000 -0.33373 ------ non-Lewis ---------------------------------- 4. BD*( 1)Li 1-Li 2 0.00000 -0.14236 5. RY ( 1)Li 1 0.00002 0.43244 6. RY ( 2)Li 1 0.00000 0.31335 7. RY ( 3)Li 1 0.00000 0.50839 8. RY ( 4)Li 1 0.00000 0.68742 9. RY ( 5)Li 1 0.00000 -0.14203 10. RY ( 6)Li 1 0.00000 0.26250 11. RY ( 7)Li 1 0.00000 -0.00733 12. RY ( 8)Li 1 0.00000 -0.04845 13. RY ( 9)Li 1 0.00000 -0.14203 14. RY (10)Li 1 0.00000 0.26250 15. RY (11)Li 1 0.00000 -0.00733 16. RY (12)Li 1 0.00000 -0.04845 17. RY (13)Li 1 0.00000 0.18131 18. RY (14)Li 1 0.00000 0.21751 19. RY (15)Li 1 0.00000 0.47899 20. RY (16)Li 1 0.00000 0.08861 21. RY (17)Li 1 0.00000 0.93657 22. RY (18)Li 1 0.00000 0.12271 23. RY (19)Li 1 0.00000 0.95446 24. RY (20)Li 1 0.00000 0.12271 25. RY (21)Li 1 0.00000 0.95446 26. RY (22)Li 1 0.00000 0.08861 27. RY (23)Li 1 0.00000 0.93656 28. RY (24)Li 1 0.00000 0.87124 29. RY (25)Li 1 0.00000 0.95090 30. RY ( 1)Li 2 0.00002 0.43244 31. RY ( 2)Li 2 0.00000 0.31335 32. RY ( 3)Li 2 0.00000 1.22718 33. RY ( 4)Li 2 0.00000 0.78503 34. RY ( 5)Li 2 0.00000 -0.14203 35. RY ( 6)Li 2 0.00000 0.26250 36. RY ( 7)Li 2 0.00000 -0.00733 37. RY ( 8)Li 2 0.00000 -0.04845 38. RY ( 9)Li 2 0.00000 -0.14203 39. RY (10)Li 2 0.00000 0.26250 40. RY (11)Li 2 0.00000 -0.00733 41. RY (12)Li 2 0.00000 -0.04845 42. RY (13)Li 2 0.00000 0.18622 43. RY (14)Li 2 0.00000 0.14758 44. RY (15)Li 2 0.00000 0.09987 45. RY (16)Li 2 0.00000 0.08861 46. RY (17)Li 2 0.00000 0.93657 47. RY (18)Li 2 0.00000 0.12271 48. RY (19)Li 2 0.00000 0.95446 49. RY (20)Li 2 0.00000 0.12271 50. RY (21)Li 2 0.00000 0.95446 51. RY (22)Li 2 0.00000 0.08861 52. RY (23)Li 2 0.00000 0.93656 53. RY (24)Li 2 0.00000 0.45927 54. RY (25)Li 2 0.00000 0.99061 ------------------------------- Total Lewis 2.99996 ( 99.9986%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00004 ( 0.0013%) ------------------------------- Total unit 1 3.00000 (100.0000%) Charge unit 1 0.00000 NATURAL RESONANCE THEORY ANALYSIS, alpha spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 758265 words of 99979154 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 0.50 kcal/mol for reference 1 Reference 1: rho*=0.00004, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00004 0.00001 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. Li 0 1 2. Li 1 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. Li t 0.0000 0.5000 c --- 0.5000 i --- 0.0000 2. Li t 0.5000 0.0000 c 0.5000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. Li 0.5000 0.5000 0.0000 2. Li 0.5000 0.5000 0.0000 $NRTSTRA STR ! Wgt =100.00% BOND S 1 2 END END $END *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 Li 1 s Cor( 1s) 0.99998 -2.22703 2 Li 1 s Ryd( 4s) 0.00000 -0.20765 3 Li 1 s Ryd( 3s) 0.00000 0.35470 4 Li 1 s Val( 2s) 0.00000 1.75012 5 Li 1 s Ryd( 5s) 0.00000 0.98387 6 Li 1 px Ryd( 2p) 0.00000 -0.12485 7 Li 1 px Ryd( 3p) 0.00000 0.26561 8 Li 1 px Ryd( 5p) 0.00000 -0.00093 9 Li 1 px Ryd( 4p) 0.00000 -0.04766 10 Li 1 py Ryd( 2p) 0.00000 -0.12485 11 Li 1 py Ryd( 3p) 0.00000 0.26561 12 Li 1 py Ryd( 5p) 0.00000 -0.00093 13 Li 1 py Ryd( 4p) 0.00000 -0.04766 14 Li 1 pz Ryd( 3p) 0.00000 -0.08160 15 Li 1 pz Ryd( 2p) 0.00002 0.30527 16 Li 1 pz Ryd( 5p) 0.00000 0.08939 17 Li 1 pz Ryd( 4p) 0.00000 0.14004 18 Li 1 dxy Ryd( 3d) 0.00000 0.10703 19 Li 1 dxy Ryd( 4d) 0.00000 0.92928 20 Li 1 dxz Ryd( 3d) 0.00000 0.14523 21 Li 1 dxz Ryd( 4d) 0.00000 0.95668 22 Li 1 dyz Ryd( 3d) 0.00000 0.14523 23 Li 1 dyz Ryd( 4d) 0.00000 0.95668 24 Li 1 dx2y2 Ryd( 3d) 0.00000 0.10696 25 Li 1 dx2y2 Ryd( 4d) 0.00000 0.92924 26 Li 1 dz2 Ryd( 3d) 0.00000 0.21159 27 Li 1 dz2 Ryd( 4d) 0.00000 0.98398 28 Li 2 s Cor( 1s) 0.99998 -2.22703 29 Li 2 s Ryd( 4s) 0.00000 -0.20765 30 Li 2 s Ryd( 3s) 0.00000 0.35470 31 Li 2 s Val( 2s) 0.00000 1.75012 32 Li 2 s Ryd( 5s) 0.00000 0.98387 33 Li 2 px Ryd( 2p) 0.00000 -0.12485 34 Li 2 px Ryd( 3p) 0.00000 0.26561 35 Li 2 px Ryd( 5p) 0.00000 -0.00093 36 Li 2 px Ryd( 4p) 0.00000 -0.04766 37 Li 2 py Ryd( 2p) 0.00000 -0.12485 38 Li 2 py Ryd( 3p) 0.00000 0.26561 39 Li 2 py Ryd( 5p) 0.00000 -0.00093 40 Li 2 py Ryd( 4p) 0.00000 -0.04766 41 Li 2 pz Ryd( 3p) 0.00000 -0.08160 42 Li 2 pz Ryd( 2p) 0.00002 0.30527 43 Li 2 pz Ryd( 5p) 0.00000 0.08939 44 Li 2 pz Ryd( 4p) 0.00000 0.14004 45 Li 2 dxy Ryd( 3d) 0.00000 0.10703 46 Li 2 dxy Ryd( 4d) 0.00000 0.92928 47 Li 2 dxz Ryd( 3d) 0.00000 0.14523 48 Li 2 dxz Ryd( 4d) 0.00000 0.95668 49 Li 2 dyz Ryd( 3d) 0.00000 0.14523 50 Li 2 dyz Ryd( 4d) 0.00000 0.95668 51 Li 2 dx2y2 Ryd( 3d) 0.00000 0.10696 52 Li 2 dx2y2 Ryd( 4d) 0.00000 0.92924 53 Li 2 dz2 Ryd( 3d) 0.00000 0.21159 54 Li 2 dz2 Ryd( 4d) 0.00000 0.98398 Population inversion found on atom Li 1 Population inversion found on atom Li 2 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- Li 1 0.50000 0.99998 0.00000 0.00002 1.00000 Li 2 0.50000 0.99998 0.00000 0.00002 1.00000 ==================================================================== * Total * 1.00000 1.99995 0.00000 0.00005 2.00000 Natural Population --------------------------------------------------------- Core 1.99995 ( 99.9976% of 2) Valence 0.00000 ( 0.0000% of 0) Natural Minimal Basis 1.99995 ( 99.9976% of 2) Natural Rydberg Basis 0.00005 ( 0.0024% of 2) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Li 1 [core] Li 2 [core] NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 1.99995 0.00005 2 0 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals The molecular units found in the alpha and beta manifolds are inequivalent. For labelling purposes, the molecular units of the beta system will be used. ------------------------------------------------------- Core 1.99995 ( 99.998% of 2) ================== ============================= Total Lewis 1.99995 ( 99.998% of 2) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 2) Rydberg non-Lewis 0.00005 ( 0.002% of 2) ================== ============================= Total non-Lewis 0.00005 ( 0.002% of 2) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (0.99998) CR ( 1)Li 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 2. (0.99998) CR ( 1)Li 2 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 ---------------- non-Lewis ---------------------------------------------------- 3. (0.00000) LV ( 1)Li 1 s( 98.73%)p 0.00( 0.00%)d 0.01( 1.27%) 4. (0.00000) LV ( 1)Li 2 s( 98.73%)p 0.00( 0.00%)d 0.01( 1.27%) 5. (0.00002) RY ( 1)Li 1 s( 3.38%)p22.34( 75.60%)d 6.21( 21.02%) 6. (0.00000) RY ( 2)Li 1 s( 2.17%)p31.84( 69.09%)d13.24( 28.74%) 7. (0.00000) RY ( 3)Li 1 s( 89.81%)p 0.05( 4.90%)d 0.06( 5.28%) 8. (0.00000) RY ( 4)Li 1 s( 94.05%)p 0.00( 0.30%)d 0.06( 5.65%) 9. (0.00000) RY ( 5)Li 1 s( 77.90%)p 0.28( 21.95%)d 0.00( 0.15%) 10. (0.00000) RY ( 6)Li 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY ( 7)Li 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY ( 8)Li 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY ( 9)Li 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY (10)Li 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY (11)Li 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY (12)Li 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY (13)Li 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY (14)Li 1 s( 21.40%)p 3.67( 78.58%)d 0.00( 0.02%) 19. (0.00000) RY (15)Li 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY (16)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY (17)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY (18)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY (19)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY (20)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY (21)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY (22)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY (23)Li 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY (24)Li 1 s( 7.52%)p 3.68( 27.67%)d 8.62( 64.81%) 29. (0.00000) RY (25)Li 1 s( 5.03%)p 4.36( 21.92%)d14.53( 73.06%) 30. (0.00002) RY ( 1)Li 2 s( 3.38%)p22.34( 75.60%)d 6.21( 21.02%) 31. (0.00000) RY ( 2)Li 2 s( 2.17%)p31.84( 69.09%)d13.24( 28.74%) 32. (0.00000) RY ( 3)Li 2 s( 89.81%)p 0.05( 4.90%)d 0.06( 5.28%) 33. (0.00000) RY ( 4)Li 2 s( 94.05%)p 0.00( 0.30%)d 0.06( 5.65%) 34. (0.00000) RY ( 5)Li 2 s( 99.31%)p 0.01( 0.53%)d 0.00( 0.16%) 35. (0.00000) RY ( 6)Li 2 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY ( 7)Li 2 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY ( 8)Li 2 s( 0.00%)p 1.00(100.00%) 38. (0.00000) RY ( 9)Li 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY (10)Li 2 s( 0.00%)p 1.00(100.00%) 40. (0.00000) RY (11)Li 2 s( 0.00%)p 1.00(100.00%) 41. (0.00000) RY (12)Li 2 s( 0.00%)p 1.00(100.00%) 42. (0.00000) RY (13)Li 2 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY (14)Li 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 44. (0.00000) RY (15)Li 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 45. (0.00000) RY (16)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY (17)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY (18)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY (19)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY (20)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY (21)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY (22)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY (23)Li 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY (24)Li 2 s( 7.52%)p 3.68( 27.67%)d 8.62( 64.81%) 54. (0.00000) RY (25)Li 2 s( 5.03%)p 4.36( 21.92%)d14.53( 73.06%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== None exceeding thresholds SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 kcal/mol (Intermolecular threshold: 0.03 kcal/mol) E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 None above threshold from unit 1 to unit 2 None above threshold from unit 2 to unit 1 None above threshold within unit 2 None above threshold NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (Li) ------ Lewis -------------------------------------- 1. CR ( 1)Li 1 0.99998 -2.22703 ------ non-Lewis ---------------------------------- 3. LV ( 1)Li 1 0.00000 -0.20397 5. RY ( 1)Li 1 0.00002 0.30836 6. RY ( 2)Li 1 0.00000 0.03496 7. RY ( 3)Li 1 0.00000 0.31789 8. RY ( 4)Li 1 0.00000 1.78309 9. RY ( 5)Li 1 0.00000 0.85456 10. RY ( 6)Li 1 0.00000 -0.12485 11. RY ( 7)Li 1 0.00000 0.26561 12. RY ( 8)Li 1 0.00000 -0.00093 13. RY ( 9)Li 1 0.00000 -0.04766 14. RY (10)Li 1 0.00000 -0.12485 15. RY (11)Li 1 0.00000 0.26561 16. RY (12)Li 1 0.00000 -0.00093 17. RY (13)Li 1 0.00000 -0.04766 18. RY (14)Li 1 0.00000 0.23835 19. RY (15)Li 1 0.00000 0.11919 20. RY (16)Li 1 0.00000 0.10703 21. RY (17)Li 1 0.00000 0.92928 22. RY (18)Li 1 0.00000 0.14523 23. RY (19)Li 1 0.00000 0.95668 24. RY (20)Li 1 0.00000 0.14523 25. RY (21)Li 1 0.00000 0.95668 26. RY (22)Li 1 0.00000 0.10696 27. RY (23)Li 1 0.00000 0.92924 28. RY (24)Li 1 0.00000 0.46134 29. RY (25)Li 1 0.00000 0.61595 ------------------------------- Total Lewis 0.99998 ( 99.9976%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00002 ( 0.0024%) ------------------------------- Total unit 1 1.00000 (100.0000%) Charge unit 1 0.50000 Molecular unit 2 (Li) ------ Lewis -------------------------------------- 2. CR ( 1)Li 2 0.99998 -2.22703 ------ non-Lewis ---------------------------------- 4. LV ( 1)Li 2 0.00000 -0.20397 30. RY ( 1)Li 2 0.00002 0.30836 31. RY ( 2)Li 2 0.00000 0.03496 32. RY ( 3)Li 2 0.00000 0.31789 33. RY ( 4)Li 2 0.00000 1.78309 34. RY ( 5)Li 2 0.00000 1.00270 35. RY ( 6)Li 2 0.00000 -0.12485 36. RY ( 7)Li 2 0.00000 0.26561 37. RY ( 8)Li 2 0.00000 -0.00093 38. RY ( 9)Li 2 0.00000 -0.04766 39. RY (10)Li 2 0.00000 -0.12485 40. RY (11)Li 2 0.00000 0.26561 41. RY (12)Li 2 0.00000 -0.00093 42. RY (13)Li 2 0.00000 -0.04766 43. RY (14)Li 2 0.00000 0.09022 44. RY (15)Li 2 0.00000 0.11919 45. RY (16)Li 2 0.00000 0.10703 46. RY (17)Li 2 0.00000 0.92928 47. RY (18)Li 2 0.00000 0.14523 48. RY (19)Li 2 0.00000 0.95668 49. RY (20)Li 2 0.00000 0.14523 50. RY (21)Li 2 0.00000 0.95668 51. RY (22)Li 2 0.00000 0.10696 52. RY (23)Li 2 0.00000 0.92924 53. RY (24)Li 2 0.00000 0.46134 54. RY (25)Li 2 0.00000 0.61595 ------------------------------- Total Lewis 0.99998 ( 99.9976%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00002 ( 0.0024%) ------------------------------- Total unit 2 1.00000 (100.0000%) Charge unit 2 0.50000 $CHOOSE ALPHA BOND S 1 2 END END BETA END $END NATURAL RESONANCE THEORY ANALYSIS, beta spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 758265 words of 99979154 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 0.50 kcal/mol for reference 1 Reference 1: rho*=0.00005, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00005 0.00001 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. Li 0 0 2. Li 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. Li t 0.0000 0.0000 c --- 0.0000 i --- 0.0000 2. Li t 0.0000 0.0000 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. Li 0.0000 0.0000 0.0000 2. Li 0.0000 0.0000 0.0000 Natural Bond Order (total): Atom 1 2 ---- ------ ------ 1. Li 0.0000 0.5000 2. Li 0.5000 0.0000 Natural Atomic Valencies (total): Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. Li 0.5000 0.5000 0.0000 2. Li 0.5000 0.5000 0.0000 $NRTSTRB STR ! Wgt =100.00% END $END Maximum scratch memory used by NBO was 1170792 words (8.93 MB) Maximum scratch memory used by G09NBO was 29020 words (0.22 MB) Read Unf file /scratch/webmo-13362/324058/Gau-29352.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title [Li2]+ NAtoms= 2 NBasis= 54 NBsUse= 54 ICharg= 1 Multip= 2 NE= 5 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 2 LenBuf= 4000 N= 2 0 0 0 0 Recovered energy= -14.8233143848 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\UB3LYP\6-311+G(2d,p)\Li2(1+,2)\ZDANOVSKAIA\19- Jan-2019\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom =Connectivity\\[Li2]+\\1,2\Li\Li,1,3.08525\\Version=EM64L-G09RevD.01\S tate=2-SGG\HF=-14.8233144\S2=0.750006\S2-1=0.\S2A=0.75\RMSD=4.335e-10\ Dipole=0.,0.,0.\Quadrupole=-5.6412052,-5.6412052,11.2824103,0.,0.,0.\P G=D*H [C*(Li1.Li1)]\\@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 1.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 19 11:42:22 2019.