Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7052. 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: EM64W-G09RevD.01 13-Apr-2013 25-Feb-2016 ****************************************** %chk=H:\1styearlab\jht_LiMe.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0.41083 H 0. 1.00881 0.7675 H -0.87365 -0.5044 0.7675 H 0.87365 -0.5044 0.7675 Li 0. 0. -1.58917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,5) 2.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) -120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.410833 2 1 0 0.000000 1.008806 0.767500 3 1 0 -0.873651 -0.504403 0.767500 4 1 0 0.873651 -0.504403 0.767500 5 3 0 0.000000 0.000000 -1.589167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 Li 2.000000 2.563506 2.563506 2.563506 0.000000 Stoichiometry CH3Li Framework group C3V[C3(LiC),3SGV(H)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.410833 2 1 0 0.000000 1.008806 0.767500 3 1 0 -0.873651 -0.504403 0.767500 4 1 0 0.873651 -0.504403 0.767500 5 3 0 0.000000 0.000000 -1.589167 --------------------------------------------------------------------- Rotational constants (GHZ): 164.2463330 22.5881293 22.5881293 Standard basis: 6-31G(d,p) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 31 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 45 basis functions, 77 primitive gaussians, 45 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 16.4310467473 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 45 RedAO= T EigKep= 8.66D-03 NBF= 31 14 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 31 14 ExpMin= 3.60D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: Occupied (A1) (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1431368. 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(RB3LYP) = -47.4041602255 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.07753 -1.97465 -0.59580 -0.32263 -0.32263 Alpha occ. eigenvalues -- -0.16364 Alpha virt. eigenvalues -- -0.04460 0.01150 0.01150 0.04664 0.12497 Alpha virt. eigenvalues -- 0.12836 0.12836 0.25203 0.25203 0.26064 Alpha virt. eigenvalues -- 0.31184 0.47467 0.47467 0.48279 0.48279 Alpha virt. eigenvalues -- 0.69634 0.72714 0.72714 0.80232 0.96759 Alpha virt. eigenvalues -- 0.96759 1.06024 1.14714 1.37741 1.59384 Alpha virt. eigenvalues -- 1.59384 1.94579 2.12094 2.19025 2.19025 Alpha virt. eigenvalues -- 2.43583 2.43583 2.73204 2.94939 2.94939 Alpha virt. eigenvalues -- 3.33017 3.54935 3.54935 4.51227 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -10.07753 -1.97465 -0.59580 -0.32263 -0.32263 1 1 C 1S 0.99294 -0.00135 -0.19669 0.00000 0.00000 2 2S 0.04971 -0.00104 0.37124 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.42607 4 2PY 0.00000 0.00000 0.00000 0.42607 0.00000 5 2PZ 0.00064 -0.00211 0.07355 0.00000 0.00000 6 3S -0.01638 0.01083 0.33339 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.16997 8 3PY 0.00000 0.00000 0.00000 0.16997 0.00000 9 3PZ 0.00032 -0.00597 0.01779 0.00000 0.00000 10 4XX -0.00881 -0.00091 -0.00717 -0.01565 0.00000 11 4YY -0.00881 -0.00091 -0.00717 0.01565 0.00000 12 4ZZ -0.00930 0.00156 -0.01331 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.01807 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.01728 15 4YZ 0.00000 0.00000 0.00000 0.01728 0.00000 16 2 H 1S -0.00034 -0.00020 0.15795 0.27867 0.00000 17 2S 0.00292 -0.00079 0.05970 0.27551 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00912 19 3PY 0.00022 -0.00019 -0.01305 -0.00420 0.00000 20 3PZ 0.00007 0.00031 -0.00343 -0.00504 0.00000 21 3 H 1S -0.00034 -0.00020 0.15795 -0.13933 -0.24133 22 2S 0.00292 -0.00079 0.05970 -0.13776 -0.23860 23 3PX -0.00019 0.00016 0.01130 -0.00577 -0.00087 24 3PY -0.00011 0.00010 0.00652 0.00579 -0.00577 25 3PZ 0.00007 0.00031 -0.00343 0.00252 0.00437 26 4 H 1S -0.00034 -0.00020 0.15795 -0.13933 0.24133 27 2S 0.00292 -0.00079 0.05970 -0.13776 0.23860 28 3PX 0.00019 -0.00016 -0.01130 0.00577 -0.00087 29 3PY -0.00011 0.00010 0.00652 0.00579 0.00577 30 3PZ 0.00007 0.00031 -0.00343 0.00252 -0.00437 31 5 Li 1S 0.00055 0.99714 -0.03321 0.00000 0.00000 32 2S 0.00407 0.06151 0.01023 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.04174 34 2PY 0.00000 0.00000 0.00000 0.04174 0.00000 35 2PZ 0.00319 -0.01636 0.03303 0.00000 0.00000 36 3S -0.00161 -0.02769 0.01391 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.01468 38 3PY 0.00000 0.00000 0.00000 0.01468 0.00000 39 3PZ -0.00143 0.00935 -0.00392 0.00000 0.00000 40 4XX -0.00060 -0.00831 -0.00076 -0.00141 0.00000 41 4YY -0.00060 -0.00831 -0.00076 0.00141 0.00000 42 4ZZ 0.00058 -0.01243 0.01211 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.00163 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.01151 45 4YZ 0.00000 0.00000 0.00000 0.01151 0.00000 6 7 8 9 10 (A1)--O (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- -0.16364 -0.04460 0.01150 0.01150 0.04664 1 1 C 1S 0.04164 0.03420 0.00000 0.00000 0.07051 2 2S -0.07543 -0.05393 0.00000 0.00000 -0.13820 3 2PX 0.00000 0.00000 -0.07610 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.07610 0.00000 5 2PZ 0.45998 0.13979 0.00000 0.00000 0.00880 6 3S -0.16779 -0.21484 0.00000 0.00000 -0.41576 7 3PX 0.00000 0.00000 -0.02166 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.02166 0.00000 9 3PZ 0.32288 0.13665 0.00000 0.00000 0.02931 10 4XX 0.00154 0.00388 0.00000 0.00422 0.00963 11 4YY 0.00154 0.00388 0.00000 -0.00422 0.00963 12 4ZZ -0.00032 0.00165 0.00000 0.00000 0.00529 13 4XY 0.00000 0.00000 0.00488 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01042 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01042 0.00000 16 2 H 1S 0.06177 0.01133 0.00000 -0.05298 0.00600 17 2S 0.10678 0.06494 0.00000 -0.18212 -0.09245 18 3PX 0.00000 0.00000 -0.00031 0.00000 0.00000 19 3PY -0.00466 0.00059 0.00000 0.00371 0.01051 20 3PZ 0.01138 0.00275 0.00000 -0.00094 0.00276 21 3 H 1S 0.06177 0.01133 0.04588 0.02649 0.00600 22 2S 0.10678 0.06494 0.15772 0.09106 -0.09245 23 3PX 0.00404 -0.00051 0.00271 0.00174 -0.00911 24 3PY 0.00233 -0.00029 0.00174 0.00069 -0.00526 25 3PZ 0.01138 0.00275 0.00081 0.00047 0.00276 26 4 H 1S 0.06177 0.01133 -0.04588 0.02649 0.00600 27 2S 0.10678 0.06494 -0.15772 0.09106 -0.09245 28 3PX -0.00404 0.00051 0.00271 -0.00174 0.00911 29 3PY 0.00233 -0.00029 -0.00174 0.00069 -0.00526 30 3PZ 0.01138 0.00275 -0.00081 0.00047 0.00276 31 5 Li 1S 0.14183 -0.13525 0.00000 0.00000 -0.07990 32 2S -0.36384 -0.09756 0.00000 0.00000 -0.28504 33 2PX 0.00000 0.00000 0.28449 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.28449 0.00000 35 2PZ -0.27162 -0.31912 0.00000 0.00000 -0.30524 36 3S -0.09569 0.85648 0.00000 0.00000 0.78971 37 3PX 0.00000 0.00000 0.79455 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.79455 0.00000 39 3PZ 0.12667 -0.20697 0.00000 0.00000 1.34700 40 4XX 0.03053 0.04193 0.00000 0.00103 0.04242 41 4YY 0.03053 0.04193 0.00000 -0.00103 0.04242 42 4ZZ 0.01519 0.05999 0.00000 0.00000 0.00648 43 4XY 0.00000 0.00000 0.00118 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.02566 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.02566 0.00000 11 12 13 14 15 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.12497 0.12836 0.12836 0.25203 0.25203 1 1 C 1S -0.03053 0.00000 0.00000 0.00000 0.00000 2 2S 0.02262 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.06256 0.00000 0.36998 0.00000 4 2PY 0.00000 0.00000 0.06256 0.00000 -0.36998 5 2PZ 0.03824 0.00000 0.00000 0.00000 0.00000 6 3S 0.49097 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.21281 0.00000 1.43580 0.00000 8 3PY 0.00000 0.00000 0.21281 0.00000 -1.43580 9 3PZ -0.04482 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00721 0.00000 0.00201 0.00000 -0.01047 11 4YY -0.00721 0.00000 -0.00201 0.00000 0.01047 12 4ZZ -0.01580 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00233 0.00000 0.01209 0.00000 14 4XZ 0.00000 -0.01395 0.00000 0.00741 0.00000 15 4YZ 0.00000 0.00000 -0.01395 0.00000 -0.00741 16 2 H 1S -0.00449 0.00000 -0.04219 0.00000 0.07591 17 2S -0.09949 0.00000 -0.31593 0.00000 1.86013 18 3PX 0.00000 -0.00027 0.00000 0.01291 0.00000 19 3PY -0.00306 0.00000 -0.00077 0.00000 -0.00037 20 3PZ 0.00129 0.00000 -0.00368 0.00000 0.00096 21 3 H 1S -0.00449 0.03654 0.02110 0.06574 -0.03795 22 2S -0.09949 0.27360 0.15796 1.61092 -0.93007 23 3PX 0.00265 -0.00065 -0.00022 0.00351 0.00543 24 3PY 0.00153 -0.00022 -0.00040 -0.00543 -0.00978 25 3PZ 0.00129 0.00319 0.00184 0.00083 -0.00048 26 4 H 1S -0.00449 -0.03654 0.02110 -0.06574 -0.03795 27 2S -0.09949 -0.27360 0.15796 -1.61092 -0.93007 28 3PX -0.00265 -0.00065 0.00022 0.00351 -0.00543 29 3PY 0.00153 0.00022 -0.00040 0.00543 -0.00978 30 3PZ 0.00129 -0.00319 0.00184 -0.00083 -0.00048 31 5 Li 1S 0.04647 0.00000 0.00000 0.00000 0.00000 32 2S 2.54835 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 1.56857 0.00000 -0.63631 0.00000 34 2PY 0.00000 0.00000 1.56857 0.00000 0.63631 35 2PZ -1.11491 0.00000 0.00000 0.00000 0.00000 36 3S -2.07099 0.00000 0.00000 0.00000 0.00000 37 3PX 0.00000 -1.41411 0.00000 0.55793 0.00000 38 3PY 0.00000 0.00000 -1.41411 0.00000 -0.55793 39 3PZ 0.81156 0.00000 0.00000 0.00000 0.00000 40 4XX -0.26348 0.00000 0.00498 0.00000 -0.08608 41 4YY -0.26348 0.00000 -0.00498 0.00000 0.08608 42 4ZZ -0.26690 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00575 0.00000 0.09940 0.00000 44 4XZ 0.00000 -0.02996 0.00000 -0.00421 0.00000 45 4YZ 0.00000 0.00000 -0.02996 0.00000 0.00421 16 17 18 19 20 (A1)--V (A1)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.26064 0.31184 0.47467 0.47467 0.48279 1 1 C 1S -0.06731 0.13038 0.00000 0.00000 0.00000 2 2S 0.00768 -0.24137 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.10038 -0.29456 4 2PY 0.00000 0.00000 -0.10038 0.00000 0.00000 5 2PZ 0.35613 0.13395 0.00000 0.00000 0.00000 6 3S 1.79296 -2.02237 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.02048 -0.08437 8 3PY 0.00000 0.00000 -0.02048 0.00000 0.00000 9 3PZ 0.86232 -0.23339 0.00000 0.00000 0.00000 10 4XX -0.01378 0.00140 0.00482 0.00000 0.00000 11 4YY -0.01378 0.00140 -0.00482 0.00000 0.00000 12 4ZZ 0.02135 0.02842 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00557 0.02698 14 4XZ 0.00000 0.00000 0.00000 0.02041 -0.05173 15 4YZ 0.00000 0.00000 0.02041 0.00000 0.00000 16 2 H 1S -0.03205 0.03236 0.03902 0.00000 0.00000 17 2S -1.20231 1.07273 0.21347 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00262 -0.00044 19 3PY -0.00371 0.00236 0.00394 0.00000 0.00000 20 3PZ 0.00781 0.00716 0.02068 0.00000 0.00000 21 3 H 1S -0.03205 0.03236 -0.01951 -0.03379 0.19627 22 2S -1.20231 1.07273 -0.10674 -0.18487 -0.34402 23 3PX 0.00321 -0.00204 0.00057 0.00361 0.00642 24 3PY 0.00185 -0.00118 0.00295 0.00057 0.00396 25 3PZ 0.00781 0.00716 -0.01034 -0.01791 0.01677 26 4 H 1S -0.03205 0.03236 -0.01951 0.03379 -0.19627 27 2S -1.20231 1.07273 -0.10674 0.18487 0.34402 28 3PX -0.00321 0.00204 -0.00057 0.00361 0.00642 29 3PY 0.00185 -0.00118 0.00295 -0.00057 -0.00396 30 3PZ 0.00781 0.00716 -0.01034 0.01791 -0.01677 31 5 Li 1S -0.02376 0.10783 0.00000 0.00000 0.00000 32 2S 0.71100 2.17400 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.01553 0.08673 34 2PY 0.00000 0.00000 0.01553 0.00000 0.00000 35 2PZ 0.87338 1.10783 0.00000 0.00000 0.00000 36 3S 0.24378 -1.84702 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.06869 -0.07568 38 3PY 0.00000 0.00000 -0.06869 0.00000 0.00000 39 3PZ 0.04415 -1.25089 0.00000 0.00000 0.00000 40 4XX 0.02305 -0.04736 0.83350 0.00000 0.00000 41 4YY 0.02305 -0.04736 -0.83350 0.00000 0.00000 42 4ZZ -0.28261 -0.43657 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.96244 0.21672 44 4XZ 0.00000 0.00000 0.00000 -0.26230 0.89644 45 4YZ 0.00000 0.00000 -0.26230 0.00000 0.00000 21 22 23 24 25 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.48279 0.69634 0.72714 0.72714 0.80232 1 1 C 1S 0.00000 0.00169 0.00000 0.00000 -0.04764 2 2S 0.00000 -0.32660 0.00000 0.00000 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0.00000 0.00000 0.00002 0.00000 0.00000 34 2PY 0.00179 0.00417 0.00000 0.00000 0.00002 35 2PZ -0.00416 -0.02290 0.00000 -0.00006 0.00037 36 3S -0.00090 -0.00638 0.00000 -0.00001 0.00006 37 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 38 3PY 0.00068 0.00163 0.00000 0.00000 0.00000 39 3PZ 0.00280 0.01249 0.00000 0.00002 -0.00004 40 4XX 0.00001 0.00044 0.00000 0.00000 0.00000 41 4YY 0.00010 0.00086 0.00000 0.00000 -0.00002 42 4ZZ 0.00062 0.00142 0.00000 0.00002 -0.00002 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00049 0.00105 0.00000 0.00000 0.00001 21 22 23 24 25 21 3 H 1S 0.21284 22 2S 0.12218 0.18177 23 3PX 0.00000 0.00000 0.00036 24 3PY 0.00000 0.00000 0.00000 0.00023 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 26 4 H 1S -0.00042 -0.00704 0.00013 0.00000 0.00000 27 2S -0.00704 -0.01908 0.00035 0.00000 0.00000 28 3PX 0.00013 0.00035 0.00001 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 Li 1S 0.00000 0.00047 0.00000 0.00000 0.00000 32 2S -0.00383 -0.02122 -0.00004 -0.00001 0.00035 33 2PX 0.00134 0.00313 0.00000 0.00000 0.00001 34 2PY 0.00045 0.00104 0.00000 0.00001 0.00000 35 2PZ -0.00416 -0.02290 -0.00005 -0.00002 0.00037 36 3S -0.00090 -0.00638 0.00000 0.00000 0.00006 37 3PX 0.00051 0.00122 0.00000 0.00000 0.00000 38 3PY 0.00017 0.00041 0.00000 0.00001 0.00000 39 3PZ 0.00280 0.01249 0.00002 0.00001 -0.00004 40 4XX 0.00008 0.00074 0.00000 0.00000 -0.00001 41 4YY 0.00003 0.00053 0.00000 0.00000 -0.00001 42 4ZZ 0.00062 0.00142 0.00002 0.00001 -0.00002 43 4XY 0.00001 0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00037 0.00079 0.00000 0.00000 0.00001 45 4YZ 0.00012 0.00026 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21284 27 2S 0.12218 0.18177 28 3PX 0.00000 0.00000 0.00036 29 3PY 0.00000 0.00000 0.00000 0.00023 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 31 5 Li 1S 0.00000 0.00047 0.00000 0.00000 0.00000 32 2S -0.00383 -0.02122 -0.00004 -0.00001 0.00035 33 2PX 0.00134 0.00313 0.00000 0.00000 0.00001 34 2PY 0.00045 0.00104 0.00000 0.00001 0.00000 35 2PZ -0.00416 -0.02290 -0.00005 -0.00002 0.00037 36 3S -0.00090 -0.00638 0.00000 0.00000 0.00006 37 3PX 0.00051 0.00122 0.00000 0.00000 0.00000 38 3PY 0.00017 0.00041 0.00000 0.00001 0.00000 39 3PZ 0.00280 0.01249 0.00002 0.00001 -0.00004 40 4XX 0.00008 0.00074 0.00000 0.00000 -0.00001 41 4YY 0.00003 0.00053 0.00000 0.00000 -0.00001 42 4ZZ 0.00062 0.00142 0.00002 0.00001 -0.00002 43 4XY 0.00001 0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00037 0.00079 0.00000 0.00000 0.00001 45 4YZ 0.00012 0.00026 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 Li 1S 2.03100 32 2S 0.00273 0.27257 33 2PX 0.00000 0.00000 0.00348 34 2PY 0.00000 0.00000 0.00000 0.00348 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.15029 36 3S -0.01547 0.06021 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00098 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00098 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05565 40 4XX -0.00078 -0.01685 0.00000 0.00000 0.00000 41 4YY -0.00078 -0.01685 0.00000 0.00000 0.00000 42 4ZZ -0.00212 -0.00893 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.02024 37 3PX 0.00000 0.00043 38 3PY 0.00000 0.00000 0.00043 39 3PZ 0.00000 0.00000 0.00000 0.03230 40 4XX -0.00322 0.00000 0.00000 0.00000 0.00201 41 4YY -0.00322 0.00000 0.00000 0.00000 0.00067 42 4ZZ -0.00112 0.00000 0.00000 0.00000 0.00037 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00201 42 4ZZ 0.00037 0.00106 43 4XY 0.00000 0.00000 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00026 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00026 Gross orbital populations: 1 1 1 C 1S 1.99195 2 2S 0.66738 3 2PX 0.67351 4 2PY 0.67351 5 2PZ 0.73584 6 3S 0.67778 7 3PX 0.29607 8 3PY 0.29607 9 3PZ 0.57231 10 4XX -0.00885 11 4YY -0.00885 12 4ZZ -0.01776 13 4XY 0.00556 14 4XZ 0.00385 15 4YZ 0.00385 16 2 H 1S 0.53173 17 2S 0.37338 18 3PX 0.00261 19 3PY 0.00657 20 3PZ 0.00498 21 3 H 1S 0.53173 22 2S 0.37338 23 3PX 0.00558 24 3PY 0.00360 25 3PZ 0.00498 26 4 H 1S 0.53173 27 2S 0.37338 28 3PX 0.00558 29 3PY 0.00360 30 3PZ 0.00498 31 5 Li 1S 1.99784 32 2S 0.42029 33 2PX 0.02259 34 2PY 0.02259 35 2PZ 0.17208 36 3S 0.07759 37 3PX 0.00756 38 3PY 0.00756 39 3PZ -0.00195 40 4XX -0.02441 41 4YY -0.02441 42 4ZZ -0.00939 43 4XY 0.00008 44 4XZ 0.00600 45 4YZ 0.00600 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.072758 0.374293 0.374293 0.374293 0.366568 2 H 0.374293 0.639882 -0.032616 -0.032616 -0.029680 3 H 0.374293 -0.032616 0.639882 -0.032616 -0.029680 4 H 0.374293 -0.032616 -0.032616 0.639882 -0.029680 5 Li 0.366568 -0.029680 -0.029680 -0.029680 2.402476 Mulliken charges: 1 1 C -0.562206 2 H 0.080737 3 H 0.080737 4 H 0.080737 5 Li 0.319996 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.319996 5 Li 0.319996 Electronic spatial extent (au): = 67.0343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.8833 Tot= 4.8833 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7018 YY= -11.7018 ZZ= -2.3523 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1165 YY= -3.1165 ZZ= 6.2330 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.2643 ZZZ= -20.8828 XYY= 0.0000 XXY= -0.2643 XXZ= 0.0296 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0296 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.6825 YYYY= -25.6825 ZZZZ= -36.1834 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.3094 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.5608 XXZZ= -15.1324 YYZZ= -15.1324 XXYZ= -0.3094 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.643104674725D+01 E-N=-1.428541374655D+02 KE= 4.703524825060D+01 Symmetry A' KE= 4.517356825894D+01 Symmetry A" KE= 1.861679991659D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.077535 15.883384 2 (A1)--O -1.974645 3.581809 3 (A1)--O -0.595803 1.260567 4 (E)--O -0.322634 0.930840 5 (E)--O -0.322634 0.930840 6 (A1)--O -0.163635 0.930184 7 (A1)--V -0.044605 0.256463 8 (E)--V 0.011504 0.155021 9 (E)--V 0.011504 0.155021 10 (A1)--V 0.046638 0.278352 11 (A1)--V 0.124971 0.374696 12 (E)--V 0.128362 0.378625 13 (E)--V 0.128362 0.378625 14 (E)--V 0.252035 0.826102 15 (E)--V 0.252035 0.826102 16 (A1)--V 0.260644 0.889146 17 (A1)--V 0.311844 1.012545 18 (E)--V 0.474665 0.730982 19 (E)--V 0.474665 0.730982 20 (E)--V 0.482794 0.911665 21 (E)--V 0.482794 0.911665 22 (A1)--V 0.696345 1.356077 23 (E)--V 0.727136 1.594533 24 (E)--V 0.727136 1.594533 25 (A1)--V 0.802322 2.037312 26 (E)--V 0.967594 2.491165 27 (E)--V 0.967594 2.491165 28 (A1)--V 1.060236 2.353607 29 (A1)--V 1.147142 1.848397 30 (A1)--V 1.377408 2.207006 31 (E)--V 1.593839 2.487788 32 (E)--V 1.593839 2.487788 33 (A1)--V 1.945794 2.925057 34 (A2)--V 2.120939 2.850131 35 (E)--V 2.190251 3.181571 36 (E)--V 2.190251 3.181571 37 (E)--V 2.435835 3.289599 38 (E)--V 2.435835 3.289599 39 (A1)--V 2.732042 3.549954 40 (E)--V 2.949385 3.829571 41 (E)--V 2.949385 3.829571 42 (A1)--V 3.330167 4.964369 43 (E)--V 3.549347 5.207766 44 (E)--V 3.549347 5.207766 45 (A1)--V 4.512271 10.001081 Total kinetic energy from orbitals= 4.703524825060D+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 Analyzing the SCF density Job title: Title Card Required Storage needed: 6339 in NPA, 8275 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99960 -9.95745 2 C 1 S Val( 2S) 1.24919 -0.22958 3 C 1 S Ryd( 3S) 0.00322 1.14062 4 C 1 S Ryd( 4S) 0.00000 4.30011 5 C 1 px Val( 2p) 1.22795 0.00267 6 C 1 px Ryd( 3p) 0.00211 0.67842 7 C 1 py Val( 2p) 1.22795 0.00267 8 C 1 py Ryd( 3p) 0.00211 0.67842 9 C 1 pz Val( 2p) 1.62869 -0.08319 10 C 1 pz Ryd( 3p) 0.01043 0.75406 11 C 1 dxy Ryd( 3d) 0.00045 2.50736 12 C 1 dxz Ryd( 3d) 0.00048 2.22584 13 C 1 dyz Ryd( 3d) 0.00048 2.22584 14 C 1 dx2y2 Ryd( 3d) 0.00045 2.50736 15 C 1 dz2 Ryd( 3d) 0.00011 2.16884 16 H 2 S Val( 1S) 0.78715 0.15493 17 H 2 S Ryd( 2S) 0.00045 0.70482 18 H 2 px Ryd( 2p) 0.00009 2.39312 19 H 2 py Ryd( 2p) 0.00031 3.05598 20 H 2 pz Ryd( 2p) 0.00022 2.41485 21 H 3 S Val( 1S) 0.78715 0.15493 22 H 3 S Ryd( 2S) 0.00045 0.70482 23 H 3 px Ryd( 2p) 0.00026 2.89027 24 H 3 py Ryd( 2p) 0.00015 2.55884 25 H 3 pz Ryd( 2p) 0.00022 2.41485 26 H 4 S Val( 1S) 0.78715 0.15493 27 H 4 S Ryd( 2S) 0.00045 0.70482 28 H 4 px Ryd( 2p) 0.00026 2.89027 29 H 4 py Ryd( 2p) 0.00015 2.55884 30 H 4 pz Ryd( 2p) 0.00022 2.41485 31 Li 5 S Cor( 1S) 1.99943 -1.96456 32 Li 5 S Val( 2S) 0.26312 0.00099 33 Li 5 S Ryd( 3S) 0.00083 0.37014 34 Li 5 S Ryd( 4S) 0.00000 0.93736 35 Li 5 px Ryd( 3p) 0.00055 0.11374 36 Li 5 px Val( 2p) 0.00084 0.05895 37 Li 5 py Ryd( 3p) 0.00055 0.11374 38 Li 5 py Val( 2p) 0.00084 0.05895 39 Li 5 pz Val( 3p) 0.01498 0.30653 40 Li 5 pz Ryd( 2p) 0.00053 0.25669 41 Li 5 dxy Ryd( 3d) 0.00001 0.48355 42 Li 5 dxz Ryd( 3d) 0.00016 0.63112 43 Li 5 dyz Ryd( 3d) 0.00016 0.63112 44 Li 5 dx2y2 Ryd( 3d) 0.00001 0.48355 45 Li 5 dz2 Ryd( 3d) 0.00008 0.91777 WARNING: Population inversion found on atom Li 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.35323 1.99960 5.33379 0.01984 7.35323 H 2 0.21177 0.00000 0.78715 0.00108 0.78823 H 3 0.21177 0.00000 0.78715 0.00108 0.78823 H 4 0.21177 0.00000 0.78715 0.00108 0.78823 Li 5 0.71793 1.99943 0.27978 0.00287 2.28207 ======================================================================= * Total * 0.00000 3.99902 7.97503 0.02595 12.00000 Natural Population -------------------------------------------------------- Core 3.99902 ( 99.9756% of 4) Valence 7.97503 ( 99.6878% of 8) Natural Minimal Basis 11.97405 ( 99.7837% of 12) Natural Rydberg Basis 0.02595 ( 0.2163% of 12) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.25)2p( 4.08)3p( 0.01) H 2 1S( 0.79) H 3 1S( 0.79) H 4 1S( 0.79) Li 5 [core]2S( 0.26)3p( 0.02) 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 11.99107 0.00893 2 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99903 ( 99.976% of 4) Valence Lewis 7.99205 ( 99.901% of 8) ================== ============================ Total Lewis 11.99107 ( 99.926% of 12) ----------------------------------------------------- Valence non-Lewis 0.00619 ( 0.052% of 12) Rydberg non-Lewis 0.00273 ( 0.023% of 12) ================== ============================ Total non-Lewis 0.00893 ( 0.074% of 12) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99774) BD ( 1) C 1 - H 2 ( 60.60%) 0.7784* C 1 s( 28.91%)p 2.46( 71.04%)d 0.00( 0.05%) 0.0000 0.5375 0.0131 0.0000 0.0000 0.0000 0.8155 0.0338 0.2093 0.0190 0.0000 0.0000 0.0162 -0.0156 -0.0054 ( 39.40%) 0.6277* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0000 -0.0188 -0.0079 2. (1.99774) BD ( 1) C 1 - H 3 ( 60.60%) 0.7784* C 1 s( 28.91%)p 2.46( 71.04%)d 0.00( 0.05%) 0.0000 0.5375 0.0131 0.0000 -0.7062 -0.0293 -0.4077 -0.0169 0.2093 0.0190 0.0135 -0.0140 -0.0081 0.0078 -0.0054 ( 39.40%) 0.6277* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0163 0.0094 -0.0079 3. (1.99774) BD ( 1) C 1 - H 4 ( 60.60%) 0.7784* C 1 s( 28.91%)p 2.46( 71.04%)d 0.00( 0.05%) 0.0000 0.5375 0.0131 0.0000 0.7062 0.0293 -0.4077 -0.0169 0.2093 0.0190 -0.0135 0.0140 -0.0081 0.0078 -0.0054 ( 39.40%) 0.6277* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 -0.0163 0.0094 -0.0079 4. (1.99883) BD ( 1) C 1 -Li 5 ( 86.11%) 0.9279* C 1 s( 13.13%)p 6.61( 86.87%)d 0.00( 0.00%) -0.0001 -0.3603 0.0392 0.0000 0.0000 0.0000 0.0000 0.0000 0.9292 -0.0724 0.0000 0.0000 0.0000 0.0000 0.0005 ( 13.89%) 0.3727*Li 5 s( 94.71%)p 0.06( 5.28%)d 0.00( 0.01%) -0.0001 -0.9732 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2285 0.0235 0.0000 0.0000 0.0000 0.0000 0.0101 5. (1.99960) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99943) CR ( 1)Li 5 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 7. (0.00156) LP*( 1)Li 5 s( 0.00%)p 1.00( 89.29%)d 0.12( 10.71%) 0.0000 0.0000 0.0000 0.0000 0.5928 0.7359 0.0000 0.0000 0.0000 0.0000 -0.0734 0.3189 0.0000 0.0000 0.0000 8. (0.00156) LP*( 2)Li 5 s( 0.00%)p 1.00( 89.29%)d 0.12( 10.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5928 0.7359 0.0000 0.0000 0.0000 0.0000 0.3189 -0.0734 0.0000 9. (0.00137) LP*( 3)Li 5 s( 57.55%)p 0.68( 39.00%)d 0.06( 3.45%) 0.0000 0.0724 0.7552 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.3633 -0.5079 0.0000 0.0000 0.0000 0.0000 -0.1858 10. (0.00007) RY*( 1) C 1 s( 1.65%)p59.34( 97.64%)d 0.43( 0.72%) 11. (0.00000) RY*( 2) C 1 s( 98.76%)p 0.01( 1.24%)d 0.00( 0.00%) 12. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 5) C 1 s( 99.70%)p 0.00( 0.30%) 15. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 16. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 17. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 18. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 19. (0.00000) RY*(10) C 1 s( 0.03%)p25.06( 0.70%)d99.99( 99.28%) 20. (0.00048) RY*( 1) H 2 s( 90.33%)p 0.11( 9.67%) -0.0013 0.9504 0.0000 0.0404 -0.3083 21. (0.00018) RY*( 2) H 2 s( 8.98%)p10.14( 91.02%) -0.0002 0.2996 0.0000 -0.3845 0.8732 22. (0.00009) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 4) H 2 s( 0.74%)p99.99( 99.26%) 24. (0.00048) RY*( 1) H 3 s( 90.33%)p 0.11( 9.67%) -0.0013 0.9504 -0.0350 -0.0202 -0.3083 25. (0.00018) RY*( 2) H 3 s( 8.98%)p10.14( 91.02%) -0.0002 0.2996 0.3330 0.1922 0.8732 26. (0.00009) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 4) H 3 s( 0.74%)p99.99( 99.26%) 28. (0.00048) RY*( 1) H 4 s( 90.33%)p 0.11( 9.67%) -0.0013 0.9504 0.0350 -0.0202 -0.3083 29. (0.00018) RY*( 2) H 4 s( 8.98%)p10.14( 91.02%) -0.0002 0.2996 -0.3330 0.1922 0.8732 30. (0.00009) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 4) H 4 s( 0.74%)p99.99( 99.26%) 32. (0.00040) RY*( 1)Li 5 s( 16.01%)p 5.23( 83.77%)d 0.01( 0.22%) 0.0000 -0.2154 0.3372 0.0035 0.0000 0.0000 0.0000 0.0000 0.9017 -0.1571 0.0000 0.0000 0.0000 0.0000 -0.0473 33. (0.00000) RY*( 2)Li 5 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*( 3)Li 5 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4)Li 5 s(100.00%)p 0.00( 0.00%) 36. (0.00001) RY*( 5)Li 5 s( 29.20%)p 2.42( 70.80%)d 0.00( 0.00%) 37. (0.00000) RY*( 6)Li 5 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 38. (0.00000) RY*( 7)Li 5 s( 0.00%)p 1.00( 10.11%)d 8.89( 89.89%) 39. (0.00000) RY*( 8)Li 5 s( 0.00%)p 1.00( 10.22%)d 8.78( 89.78%) 40. (0.00000) RY*( 9)Li 5 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 41. (0.00000) RY*(10)Li 5 s( 2.53%)p 0.46( 1.16%)d38.12( 96.32%) 42. (0.00054) BD*( 1) C 1 - H 2 ( 39.40%) 0.6277* C 1 s( 28.91%)p 2.46( 71.04%)d 0.00( 0.05%) 0.0000 -0.5375 -0.0131 0.0000 0.0000 0.0000 -0.8155 -0.0338 -0.2093 -0.0190 0.0000 0.0000 -0.0162 0.0156 0.0054 ( 60.60%) -0.7784* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 0.0000 0.0188 0.0079 43. (0.00054) BD*( 1) C 1 - H 3 ( 39.40%) 0.6277* C 1 s( 28.91%)p 2.46( 71.04%)d 0.00( 0.05%) 0.0000 -0.5375 -0.0131 0.0000 0.7062 0.0293 0.4077 0.0169 -0.2093 -0.0190 -0.0135 0.0140 0.0081 -0.0078 0.0054 ( 60.60%) -0.7784* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0163 -0.0094 0.0079 44. (0.00054) BD*( 1) C 1 - H 4 ( 39.40%) 0.6277* C 1 s( 28.91%)p 2.46( 71.04%)d 0.00( 0.05%) 0.0000 -0.5375 -0.0131 0.0000 -0.7062 -0.0293 0.4077 0.0169 -0.2093 -0.0190 0.0135 -0.0140 0.0081 -0.0078 0.0054 ( 60.60%) -0.7784* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 0.0163 -0.0094 0.0079 45. (0.00010) BD*( 1) C 1 -Li 5 ( 13.89%) 0.3727* C 1 s( 13.13%)p 6.61( 86.87%)d 0.00( 0.00%) 0.0001 0.3603 -0.0392 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9292 0.0724 0.0000 0.0000 0.0000 0.0000 -0.0005 ( 86.11%) -0.9279*Li 5 s( 94.71%)p 0.06( 5.28%)d 0.00( 0.01%) 0.0001 0.9732 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.2285 -0.0235 0.0000 0.0000 0.0000 0.0000 -0.0101 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 70.5 90.0 74.9 90.0 4.4 -- -- -- 2. BD ( 1) C 1 - H 3 70.5 210.0 74.9 210.0 4.4 -- -- -- 3. BD ( 1) C 1 - H 4 70.5 330.0 74.9 330.0 4.4 -- -- -- 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 6. CR ( 1)Li 5 / 32. RY*( 1)Li 5 0.51 2.21 0.030 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH3Li) 1. BD ( 1) C 1 - H 2 1.99774 -0.44300 2. BD ( 1) C 1 - H 3 1.99774 -0.44300 3. BD ( 1) C 1 - H 4 1.99774 -0.44300 4. BD ( 1) C 1 -Li 5 1.99883 -0.19943 5. CR ( 1) C 1 1.99960 -9.95729 6. CR ( 1)Li 5 1.99943 -1.96455 32(g) 7. LP*( 1)Li 5 0.00156 0.09303 8. LP*( 2)Li 5 0.00156 0.09303 9. LP*( 3)Li 5 0.00137 0.27788 10. RY*( 1) C 1 0.00007 0.82687 11. RY*( 2) C 1 0.00000 4.24574 12. RY*( 3) C 1 0.00000 0.67380 13. RY*( 4) C 1 0.00000 0.67380 14. RY*( 5) C 1 0.00000 1.14321 15. RY*( 6) C 1 0.00000 2.50324 16. RY*( 7) C 1 0.00000 2.22336 17. RY*( 8) C 1 0.00000 2.22316 18. RY*( 9) C 1 0.00000 2.50344 19. RY*( 10) C 1 0.00000 2.15150 20. RY*( 1) H 2 0.00048 0.87974 21. RY*( 2) H 2 0.00018 2.19676 22. RY*( 3) H 2 0.00009 2.39312 23. RY*( 4) H 2 0.00000 3.09488 24. RY*( 1) H 3 0.00048 0.87974 25. RY*( 2) H 3 0.00018 2.19676 26. RY*( 3) H 3 0.00009 2.39312 27. RY*( 4) H 3 0.00000 3.09488 28. RY*( 1) H 4 0.00048 0.87974 29. RY*( 2) H 4 0.00018 2.19676 30. RY*( 3) H 4 0.00009 2.39312 31. RY*( 4) H 4 0.00000 3.09488 32. RY*( 1)Li 5 0.00040 0.25029 33. RY*( 2)Li 5 0.00000 0.15277 34. RY*( 3)Li 5 0.00000 0.15277 35. RY*( 4)Li 5 0.00000 0.93682 36. RY*( 5)Li 5 0.00001 0.34756 37. RY*( 6)Li 5 0.00000 0.48001 38. RY*( 7)Li 5 0.00000 0.56154 39. RY*( 8)Li 5 0.00000 0.56004 40. RY*( 9)Li 5 0.00000 0.48152 41. RY*( 10)Li 5 0.00000 0.91738 42. BD*( 1) C 1 - H 2 0.00054 0.55865 43. BD*( 1) C 1 - H 3 0.00054 0.55865 44. BD*( 1) C 1 - H 4 0.00054 0.55865 45. BD*( 1) C 1 -Li 5 0.00010 0.10080 ------------------------------- Total Lewis 11.99107 ( 99.9256%) Valence non-Lewis 0.00619 ( 0.0516%) Rydberg non-Lewis 0.00273 ( 0.0228%) ------------------------------- Total unit 1 12.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.027204785 2 1 0.000000000 0.016250446 0.008833123 3 1 -0.014073299 -0.008125223 0.008833123 4 1 0.014073299 -0.008125223 0.008833123 5 3 0.000000000 0.000000000 0.000705415 ------------------------------------------------------------------- Cartesian Forces: Max 0.027204785 RMS 0.010853267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018265441 RMS 0.008572503 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.37230 R4 0.00000 0.00000 0.00000 0.08864 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00499 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.05132 0.05715 0.08733 0.08864 0.16000 Eigenvalues --- 0.16000 0.37230 0.37230 0.37230 RFO step: Lambda=-2.97666695D-03 EMin= 5.13188271D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02071702 RMS(Int)= 0.00049175 Iteration 2 RMS(Cart)= 0.00035643 RMS(Int)= 0.00021642 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00021642 ClnCor: largest displacement from symmetrization is 5.66D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01827 0.00000 0.04867 0.04883 2.07083 R2 2.02201 0.01827 0.00000 0.04867 0.04883 2.07083 R3 2.02201 0.01827 0.00000 0.04867 0.04883 2.07083 R4 3.77945 -0.00071 0.00000 -0.00770 -0.00770 3.77175 A1 1.91063 -0.00089 0.00000 -0.01643 -0.01752 1.89311 A2 1.91063 -0.00189 0.00000 -0.01762 -0.01752 1.89311 A3 1.91063 0.00137 0.00000 0.01722 0.01721 1.92784 A4 1.91063 -0.00189 0.00000 -0.01762 -0.01752 1.89311 A5 1.91063 0.00137 0.00000 0.01722 0.01721 1.92784 A6 1.91063 0.00192 0.00000 0.01725 0.01721 1.92784 D1 2.09440 -0.00340 0.00000 -0.04171 -0.04152 2.05288 D2 -2.09440 -0.00059 0.00000 -0.00096 0.00000 -2.09440 D3 2.09440 -0.00030 0.00000 -0.00048 0.00000 2.09440 D4 -2.09440 0.00030 0.00000 0.00048 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.018265 0.000450 NO RMS Force 0.008573 0.000300 NO Maximum Displacement 0.033865 0.001800 NO RMS Displacement 0.020704 0.001200 NO Predicted change in Energy=-1.501079D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.394200 2 1 0 0.000000 1.026726 0.777205 3 1 0 -0.889171 -0.513363 0.777205 4 1 0 0.889171 -0.513363 0.777205 5 3 0 0.000000 0.000000 -1.601726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095838 0.000000 3 H 1.095838 1.778342 0.000000 4 H 1.095838 1.778342 1.778342 0.000000 5 Li 1.995926 2.591038 2.591038 2.591038 0.000000 Stoichiometry CH3Li Framework group C3V[C3(LiC),3SGV(H)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.403230 2 1 0 0.000000 1.026726 0.786236 3 1 0 -0.889171 -0.513363 0.786236 4 1 0 0.889171 -0.513363 0.786236 5 3 0 0.000000 0.000000 -1.592696 --------------------------------------------------------------------- Rotational constants (GHZ): 158.5628628 22.4611300 22.4611300 Standard basis: 6-31G(d,p) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 31 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 45 basis functions, 77 primitive gaussians, 45 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 16.1952774613 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 45 RedAO= T EigKep= 8.67D-03 NBF= 31 14 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 31 14 Initial guess from the checkpoint file: "H:\1styearlab\jht_LiMe.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 3.60D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=1431368. 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(RB3LYP) = -47.4058446615 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.009511617 2 1 0.000000000 0.000195171 0.002778618 3 1 -0.000169023 -0.000097586 0.002778618 4 1 0.000169023 -0.000097586 0.002778618 5 3 0.000000000 0.000000000 0.001175764 ------------------------------------------------------------------- Cartesian Forces: Max 0.009511617 RMS 0.002770436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002953789 RMS 0.001401505 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.68D-03 DEPred=-1.50D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 5.0454D-01 3.1097D-01 Trust test= 1.12D+00 RLast= 1.04D-01 DXMaxT set to 3.11D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37643 R2 0.00412 0.37643 R3 0.00412 0.00412 0.37643 R4 0.00736 0.00736 0.00736 0.08857 A1 0.01695 0.01695 0.01695 -0.00065 0.15735 A2 0.01629 0.01629 0.01629 -0.00067 -0.00265 A3 -0.01594 -0.01594 -0.01594 0.00066 0.00260 A4 0.01629 0.01629 0.01629 -0.00067 -0.00265 A5 -0.01594 -0.01594 -0.01594 0.00066 0.00260 A6 -0.01572 -0.01572 -0.01572 0.00067 0.00260 D1 -0.00175 -0.00175 -0.00175 -0.00013 -0.00019 D2 -0.00043 -0.00043 -0.00043 -0.00001 0.00000 D3 -0.00022 -0.00022 -0.00022 -0.00001 0.00000 D4 0.00022 0.00022 0.00022 0.00001 0.00000 A2 A3 A4 A5 A6 A2 0.15736 A3 0.00260 0.15745 A4 -0.00264 0.00260 0.15736 A5 0.00260 -0.00255 0.00260 0.15745 A6 0.00259 -0.00255 0.00259 -0.00255 0.15746 D1 -0.00017 0.00017 -0.00017 0.00017 0.00016 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00506 D2 0.00001 0.00230 D3 0.00001 0.00000 0.00230 D4 -0.00001 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04878 0.05532 0.07538 0.08877 0.15837 Eigenvalues --- 0.16000 0.37230 0.37230 0.39307 RFO step: Lambda=-3.06827805D-04 EMin= 4.87804105D-02 Quartic linear search produced a step of 0.19504. Iteration 1 RMS(Cart)= 0.01119625 RMS(Int)= 0.00043401 Iteration 2 RMS(Cart)= 0.00025277 RMS(Int)= 0.00034625 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00034625 ClnCor: largest displacement from symmetrization is 1.61D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07083 0.00115 0.00952 -0.00056 0.00898 2.07981 R2 2.07083 0.00115 0.00952 -0.00056 0.00898 2.07981 R3 2.07083 0.00115 0.00952 -0.00056 0.00898 2.07981 R4 3.77175 -0.00118 -0.00150 -0.01534 -0.01684 3.75491 A1 1.89311 -0.00086 -0.00342 -0.01796 -0.02207 1.87104 A2 1.89311 -0.00175 -0.00342 -0.01814 -0.02207 1.87104 A3 1.92784 0.00123 0.00336 0.01745 0.02089 1.94873 A4 1.89311 -0.00175 -0.00342 -0.01814 -0.02207 1.87104 A5 1.92784 0.00123 0.00336 0.01745 0.02089 1.94873 A6 1.92784 0.00175 0.00336 0.01748 0.02089 1.94873 D1 2.05288 -0.00295 -0.00810 -0.04139 -0.04868 2.00420 D2 -2.09440 -0.00053 0.00000 -0.00014 0.00000 -2.09440 D3 2.09440 -0.00026 0.00000 -0.00007 0.00000 2.09440 D4 -2.09440 0.00026 0.00000 0.00007 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.002954 0.000450 NO RMS Force 0.001402 0.000300 NO Maximum Displacement 0.029545 0.001800 NO RMS Displacement 0.011305 0.001200 NO Predicted change in Energy=-1.737783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.378565 2 1 0 0.000000 1.022917 0.784686 3 1 0 -0.885872 -0.511459 0.784686 4 1 0 0.885872 -0.511459 0.784686 5 3 0 0.000000 0.000000 -1.608449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100588 0.000000 3 H 1.100588 1.771744 0.000000 4 H 1.100588 1.771744 1.771744 0.000000 5 Li 1.987014 2.602586 2.602586 2.602586 0.000000 Stoichiometry CH3Li Framework group C3V[C3(LiC),3SGV(H)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.395223 2 1 0 0.000000 1.022917 0.801344 3 1 0 -0.885872 -0.511459 0.801344 4 1 0 0.885872 -0.511459 0.801344 5 3 0 0.000000 0.000000 -1.591791 --------------------------------------------------------------------- Rotational constants (GHZ): 159.7459597 22.5132847 22.5132847 Standard basis: 6-31G(d,p) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 31 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 45 basis functions, 77 primitive gaussians, 45 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 16.1743336763 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 45 RedAO= T EigKep= 8.63D-03 NBF= 31 14 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 31 14 Initial guess from the checkpoint file: "H:\1styearlab\jht_LiMe.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 3.60D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=1431368. 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(RB3LYP) = -47.4061036901 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.002906854 2 1 0.000000000 -0.001289523 0.000710890 3 1 0.001116759 0.000644761 0.000710890 4 1 -0.001116759 0.000644761 0.000710890 5 3 0.000000000 0.000000000 0.000774185 ------------------------------------------------------------------- Cartesian Forces: Max 0.002906854 RMS 0.001018295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001284151 RMS 0.000745311 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.59D-04 DEPred=-1.74D-04 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 7.53D-02 DXNew= 5.2298D-01 2.2581D-01 Trust test= 1.49D+00 RLast= 7.53D-02 DXMaxT set to 3.11D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.40459 R2 0.03228 0.40459 R3 0.03228 0.03228 0.40459 R4 0.01025 0.01025 0.01025 0.08611 A1 0.02915 0.02915 0.02915 -0.00683 0.14264 A2 0.02205 0.02205 0.02205 -0.00639 -0.01716 A3 -0.02391 -0.02391 -0.02391 0.00623 0.01633 A4 0.02205 0.02205 0.02205 -0.00639 -0.01716 A5 -0.02391 -0.02391 -0.02391 0.00623 0.01633 A6 -0.02017 -0.02017 -0.02017 0.00597 0.01619 D1 -0.02236 -0.02236 -0.02236 0.00093 -0.00068 D2 -0.00426 -0.00426 -0.00426 0.00026 0.00011 D3 -0.00213 -0.00213 -0.00213 0.00013 0.00006 D4 0.00213 0.00213 0.00213 -0.00013 -0.00006 A2 A3 A4 A5 A6 A2 0.14409 A3 0.01557 0.14494 A4 -0.01591 0.01557 0.14409 A5 0.01557 -0.01506 0.01557 0.14494 A6 0.01486 -0.01461 0.01486 -0.01461 0.14614 D1 0.00286 -0.00129 0.00286 -0.00129 -0.00321 D2 0.00074 -0.00045 0.00074 -0.00045 -0.00079 D3 0.00037 -0.00022 0.00037 -0.00022 -0.00039 D4 -0.00037 0.00022 -0.00037 0.00022 0.00039 D1 D2 D3 D4 D1 0.01683 D2 0.00211 0.00267 D3 0.00105 0.00019 0.00239 D4 -0.00105 -0.00019 -0.00009 0.00239 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03639 0.05312 0.05475 0.08927 0.15618 Eigenvalues --- 0.16000 0.37230 0.37230 0.47582 RFO step: Lambda=-3.19204129D-05 EMin= 3.63949065D-02 Quartic linear search produced a step of 0.53300. Iteration 1 RMS(Cart)= 0.00765016 RMS(Int)= 0.00030439 Iteration 2 RMS(Cart)= 0.00009625 RMS(Int)= 0.00028787 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028787 ClnCor: largest displacement from symmetrization is 1.63D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07981 -0.00094 0.00478 -0.00377 0.00106 2.08087 R2 2.07981 -0.00094 0.00478 -0.00377 0.00106 2.08087 R3 2.07981 -0.00094 0.00478 -0.00377 0.00106 2.08087 R4 3.75491 -0.00077 -0.00898 -0.00596 -0.01494 3.73998 A1 1.87104 -0.00042 -0.01176 -0.00224 -0.01479 1.85626 A2 1.87104 -0.00083 -0.01176 -0.00276 -0.01479 1.85626 A3 1.94873 0.00056 0.01113 0.00238 0.01357 1.96230 A4 1.87104 -0.00083 -0.01176 -0.00276 -0.01479 1.85626 A5 1.94873 0.00056 0.01113 0.00238 0.01357 1.96230 A6 1.94873 0.00080 0.01113 0.00246 0.01357 1.96230 D1 2.00420 -0.00128 -0.02595 -0.00527 -0.03062 1.97358 D2 -2.09440 -0.00024 0.00000 -0.00041 0.00000 -2.09440 D3 2.09440 -0.00012 0.00000 -0.00020 0.00000 2.09440 D4 -2.09440 0.00012 0.00000 0.00020 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.001284 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.018921 0.001800 NO RMS Displacement 0.007680 0.001200 NO Predicted change in Energy=-5.416787D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.368553 2 1 0 0.000000 1.017834 0.788727 3 1 0 -0.881470 -0.508917 0.788727 4 1 0 0.881470 -0.508917 0.788727 5 3 0 0.000000 0.000000 -1.610557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101151 0.000000 3 H 1.101151 1.762940 0.000000 4 H 1.101151 1.762940 1.762940 0.000000 5 Li 1.979110 2.606252 2.606252 2.606252 0.000000 Stoichiometry CH3Li Framework group C3V[C3(LiC),3SGV(H)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.389734 2 1 0 0.000000 1.017834 0.809908 3 1 0 -0.881470 -0.508917 0.809908 4 1 0 0.881470 -0.508917 0.809908 5 3 0 0.000000 0.000000 -1.589376 --------------------------------------------------------------------- Rotational constants (GHZ): 161.3454933 22.6018450 22.6018450 Standard basis: 6-31G(d,p) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 31 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 45 basis functions, 77 primitive gaussians, 45 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 16.1909554133 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 45 RedAO= T EigKep= 8.60D-03 NBF= 31 14 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 31 14 Initial guess from the checkpoint file: "H:\1styearlab\jht_LiMe.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=1431368. 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(RB3LYP) = -47.4061606821 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000349625 2 1 0.000000000 -0.000662048 -0.000168201 3 1 0.000573350 0.000331024 -0.000168201 4 1 -0.000573350 0.000331024 -0.000168201 5 3 0.000000000 0.000000000 0.000154978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662048 RMS 0.000321045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000676137 RMS 0.000319490 Search for a local minimum. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.70D-05 DEPred=-5.42D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.87D-02 DXNew= 5.2298D-01 1.4612D-01 Trust test= 1.05D+00 RLast= 4.87D-02 DXMaxT set to 3.11D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37991 R2 0.00761 0.37991 R3 0.00761 0.00761 0.37991 R4 0.00399 0.00399 0.00399 0.08467 A1 0.01432 0.01432 0.01432 -0.00997 0.13698 A2 0.01056 0.01056 0.01056 -0.00860 -0.02199 A3 -0.01190 -0.01190 -0.01190 0.00854 0.02101 A4 0.01056 0.01056 0.01056 -0.00860 -0.02199 A5 -0.01190 -0.01190 -0.01190 0.00854 0.02101 A6 -0.00988 -0.00988 -0.00988 0.00769 0.02037 D1 -0.01176 -0.01176 -0.01176 0.00343 0.00153 D2 -0.00224 -0.00224 -0.00224 0.00078 0.00059 D3 -0.00112 -0.00112 -0.00112 0.00039 0.00029 D4 0.00112 0.00112 0.00112 -0.00039 -0.00029 A2 A3 A4 A5 A6 A2 0.14067 A3 0.01916 0.14130 A4 -0.01933 0.01916 0.14067 A5 0.01916 -0.01870 0.01916 0.14130 A6 0.01757 -0.01759 0.01757 -0.01759 0.14408 D1 0.00671 -0.00426 0.00671 -0.00426 -0.00731 D2 0.00153 -0.00106 0.00153 -0.00106 -0.00162 D3 0.00077 -0.00053 0.00077 -0.00053 -0.00081 D4 -0.00077 0.00053 -0.00077 0.00053 0.00081 D1 D2 D3 D4 D1 0.02131 D2 0.00300 0.00285 D3 0.00150 0.00027 0.00244 D4 -0.00150 -0.00027 -0.00014 0.00244 ITU= 1 1 1 0 Eigenvalues --- 0.03675 0.05169 0.05385 0.08943 0.15587 Eigenvalues --- 0.16000 0.37230 0.37230 0.39698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.34596695D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08672 -0.08672 Iteration 1 RMS(Cart)= 0.00108438 RMS(Int)= 0.00001138 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00001136 ClnCor: largest displacement from symmetrization is 1.71D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08087 -0.00068 0.00009 -0.00168 -0.00158 2.07929 R2 2.08087 -0.00068 0.00009 -0.00168 -0.00158 2.07929 R3 2.08087 -0.00068 0.00009 -0.00168 -0.00158 2.07929 R4 3.73998 -0.00015 -0.00130 -0.00080 -0.00210 3.73788 A1 1.85626 -0.00004 -0.00128 0.00031 -0.00099 1.85526 A2 1.85626 -0.00007 -0.00128 0.00031 -0.00099 1.85526 A3 1.96230 0.00005 0.00118 -0.00028 0.00090 1.96320 A4 1.85626 -0.00007 -0.00128 0.00031 -0.00099 1.85526 A5 1.96230 0.00005 0.00118 -0.00028 0.00090 1.96320 A6 1.96230 0.00007 0.00118 -0.00028 0.00090 1.96320 D1 1.97358 -0.00011 -0.00266 0.00063 -0.00201 1.97157 D2 -2.09440 -0.00002 0.00000 -0.00001 0.00000 -2.09440 D3 2.09440 -0.00001 0.00000 0.00000 0.00000 2.09440 D4 -2.09440 0.00001 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000676 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.002181 0.001800 NO RMS Displacement 0.001085 0.001200 YES Predicted change in Energy=-2.041972D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.367975 2 1 0 0.000000 1.016680 0.788745 3 1 0 -0.880471 -0.508340 0.788745 4 1 0 0.880471 -0.508340 0.788745 5 3 0 0.000000 0.000000 -1.610024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100312 0.000000 3 H 1.100312 1.760942 0.000000 4 H 1.100312 1.760942 1.760942 0.000000 5 Li 1.977999 2.605328 2.605328 2.605328 0.000000 Stoichiometry CH3Li Framework group C3V[C3(LiC),3SGV(H)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.389307 2 1 0 0.000000 1.016680 0.810078 3 1 0 -0.880471 -0.508340 0.810078 4 1 0 0.880471 -0.508340 0.810078 5 3 0 0.000000 0.000000 -1.588692 --------------------------------------------------------------------- Rotational constants (GHZ): 161.7119592 22.6239912 22.6239912 Standard basis: 6-31G(d,p) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 31 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 45 basis functions, 77 primitive gaussians, 45 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 16.2019216735 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 45 RedAO= T EigKep= 8.60D-03 NBF= 31 14 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 31 14 Initial guess from the checkpoint file: "H:\1styearlab\jht_LiMe.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=1431368. 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(RB3LYP) = -47.4061630059 A.U. after 7 cycles NFock= 7 Conv=0.97D-09 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000114728 2 1 0.000000000 -0.000102587 -0.000043795 3 1 0.000088843 0.000051294 -0.000043795 4 1 -0.000088843 0.000051294 -0.000043795 5 3 0.000000000 0.000000000 0.000016658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114728 RMS 0.000058176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111537 RMS 0.000051827 Search for a local minimum. Step number 5 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.32D-06 DEPred=-2.04D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-03 DXNew= 5.2298D-01 1.3867D-02 Trust test= 1.14D+00 RLast= 4.62D-03 DXMaxT set to 3.11D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.35836 R2 -0.01394 0.35836 R3 -0.01394 -0.01394 0.35836 R4 0.00052 0.00052 0.00052 0.08440 A1 0.00501 0.00501 0.00501 -0.01084 0.13570 A2 0.00627 0.00627 0.00627 -0.00885 -0.02279 A3 -0.00539 -0.00539 -0.00539 0.00920 0.02198 A4 0.00627 0.00627 0.00627 -0.00885 -0.02279 A5 -0.00539 -0.00539 -0.00539 0.00920 0.02198 A6 -0.00632 -0.00632 -0.00632 0.00801 0.02109 D1 0.00343 0.00343 0.00343 0.00542 0.00304 D2 0.00067 0.00067 0.00067 0.00115 0.00087 D3 0.00034 0.00034 0.00034 0.00057 0.00043 D4 -0.00034 -0.00034 -0.00034 -0.00057 -0.00043 A2 A3 A4 A5 A6 A2 0.14036 A3 0.01977 0.14052 A4 -0.01964 0.01977 0.14036 A5 0.01977 -0.01948 0.01977 0.14052 A6 0.01792 -0.01819 0.01792 -0.01819 0.14367 D1 0.00833 -0.00546 0.00833 -0.00546 -0.00855 D2 0.00183 -0.00128 0.00183 -0.00128 -0.00184 D3 0.00091 -0.00064 0.00091 -0.00064 -0.00092 D4 -0.00091 0.00064 -0.00091 0.00064 0.00092 D1 D2 D3 D4 D1 0.02180 D2 0.00307 0.00286 D3 0.00153 0.00028 0.00244 D4 -0.00153 -0.00028 -0.00014 0.00244 ITU= 1 1 1 1 0 Eigenvalues --- 0.03780 0.05160 0.05429 0.08895 0.15579 Eigenvalues --- 0.16000 0.33245 0.37230 0.37230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.64025207D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20743 -0.22819 0.02076 Iteration 1 RMS(Cart)= 0.00016283 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000281 ClnCor: largest displacement from symmetrization is 1.19D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07929 -0.00011 -0.00035 0.00000 -0.00035 2.07894 R2 2.07929 -0.00011 -0.00035 0.00000 -0.00035 2.07894 R3 2.07929 -0.00011 -0.00035 0.00000 -0.00035 2.07894 R4 3.73788 -0.00002 -0.00013 -0.00001 -0.00013 3.73774 A1 1.85526 0.00000 0.00010 0.00000 0.00011 1.85537 A2 1.85526 0.00000 0.00010 0.00000 0.00011 1.85537 A3 1.96320 0.00000 -0.00009 0.00000 -0.00010 1.96310 A4 1.85526 0.00000 0.00010 0.00000 0.00011 1.85537 A5 1.96320 0.00000 -0.00009 0.00000 -0.00010 1.96310 A6 1.96320 0.00000 -0.00009 0.00000 -0.00010 1.96310 D1 1.97157 0.00000 0.00022 0.00000 0.00021 1.97178 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D4 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000299 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-5.982740D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1003 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1003 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.1003 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.978 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.2986 -DE/DX = 0.0 ! ! A2 A(2,1,4) 106.2986 -DE/DX = 0.0 ! ! A3 A(2,1,5) 112.4831 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.2986 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.4831 -DE/DX = 0.0 ! ! A6 A(4,1,5) 112.4831 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 112.9627 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.367975 2 1 0 0.000000 1.016680 0.788745 3 1 0 -0.880471 -0.508340 0.788745 4 1 0 0.880471 -0.508340 0.788745 5 3 0 0.000000 0.000000 -1.610024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100312 0.000000 3 H 1.100312 1.760942 0.000000 4 H 1.100312 1.760942 1.760942 0.000000 5 Li 1.977999 2.605328 2.605328 2.605328 0.000000 Stoichiometry CH3Li Framework group C3V[C3(LiC),3SGV(H)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.389307 2 1 0 0.000000 1.016680 0.810078 3 1 0 -0.880471 -0.508340 0.810078 4 1 0 0.880471 -0.508340 0.810078 5 3 0 0.000000 0.000000 -1.588692 --------------------------------------------------------------------- Rotational constants (GHZ): 161.7119592 22.6239912 22.6239912 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.08343 -1.97552 -0.58838 -0.31099 -0.31099 Alpha occ. eigenvalues -- -0.17008 Alpha virt. eigenvalues -- -0.04302 0.01274 0.01274 0.04715 0.12488 Alpha virt. eigenvalues -- 0.12726 0.12726 0.24736 0.24736 0.25820 Alpha virt. eigenvalues -- 0.31098 0.47368 0.47368 0.48729 0.48729 Alpha virt. eigenvalues -- 0.72524 0.74401 0.74401 0.81165 0.94759 Alpha virt. eigenvalues -- 0.94759 1.02931 1.14902 1.37889 1.58923 Alpha virt. eigenvalues -- 1.58923 1.90134 2.12544 2.18043 2.18043 Alpha virt. eigenvalues -- 2.37487 2.37487 2.76341 2.88087 2.88087 Alpha virt. eigenvalues -- 3.22948 3.50523 3.50523 4.50927 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -10.08343 -1.97552 -0.58838 -0.31099 -0.31099 1 1 C 1S 0.99300 -0.00138 -0.19429 0.00000 0.00000 2 2S 0.04928 -0.00070 0.36982 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.41981 4 2PY 0.00000 0.00000 0.00000 0.41981 0.00000 5 2PZ 0.00083 -0.00224 0.08288 0.00000 0.00000 6 3S -0.01607 0.00984 0.33712 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.17542 8 3PY 0.00000 0.00000 0.00000 0.17542 0.00000 9 3PZ -0.00004 -0.00677 0.02196 0.00000 0.00000 10 4XX -0.00871 -0.00089 -0.00729 -0.01465 0.00000 11 4YY -0.00871 -0.00089 -0.00729 0.01465 0.00000 12 4ZZ -0.00912 0.00174 -0.01132 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.01692 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.01919 15 4YZ 0.00000 0.00000 0.00000 0.01919 0.00000 16 2 H 1S -0.00032 -0.00015 0.15481 0.27588 0.00000 17 2S 0.00284 -0.00008 0.06183 0.28564 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00908 19 3PY 0.00026 -0.00019 -0.01256 -0.00397 0.00000 20 3PZ 0.00010 0.00032 -0.00383 -0.00543 0.00000 21 3 H 1S -0.00032 -0.00015 0.15481 -0.13794 -0.23892 22 2S 0.00284 -0.00008 0.06183 -0.14282 -0.24737 23 3PX -0.00022 0.00017 0.01087 -0.00565 -0.00070 24 3PY -0.00013 0.00010 0.00628 0.00582 -0.00565 25 3PZ 0.00010 0.00032 -0.00383 0.00272 0.00471 26 4 H 1S -0.00032 -0.00015 0.15481 -0.13794 0.23892 27 2S 0.00284 -0.00008 0.06183 -0.14282 0.24737 28 3PX 0.00022 -0.00017 -0.01087 0.00565 -0.00070 29 3PY -0.00013 0.00010 0.00628 0.00582 0.00565 30 3PZ 0.00010 0.00032 -0.00383 0.00272 -0.00471 31 5 Li 1S 0.00053 0.99705 -0.03348 0.00000 0.00000 32 2S 0.00417 0.06087 0.01270 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.04337 34 2PY 0.00000 0.00000 0.00000 0.04337 0.00000 35 2PZ 0.00312 -0.01706 0.03427 0.00000 0.00000 36 3S -0.00162 -0.02782 0.01317 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.01707 38 3PY 0.00000 0.00000 0.00000 0.01707 0.00000 39 3PZ -0.00140 0.00937 -0.00460 0.00000 0.00000 40 4XX -0.00064 -0.00814 -0.00121 -0.00150 0.00000 41 4YY -0.00064 -0.00814 -0.00121 0.00150 0.00000 42 4ZZ 0.00047 -0.01262 0.01167 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.00173 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.01125 45 4YZ 0.00000 0.00000 0.00000 0.01125 0.00000 6 7 8 9 10 (A1)--O (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- -0.17008 -0.04302 0.01274 0.01274 0.04715 1 1 C 1S 0.05089 0.03629 0.00000 0.00000 0.07163 2 2S -0.09440 -0.05879 0.00000 0.00000 -0.13980 3 2PX 0.00000 0.00000 0.00000 -0.07272 0.00000 4 2PY 0.00000 0.00000 -0.07272 0.00000 0.00000 5 2PZ 0.45771 0.12661 0.00000 0.00000 -0.00554 6 3S -0.19403 -0.21908 0.00000 0.00000 -0.43889 7 3PX 0.00000 0.00000 0.00000 -0.02340 0.00000 8 3PY 0.00000 0.00000 -0.02340 0.00000 0.00000 9 3PZ 0.30954 0.12687 0.00000 0.00000 0.01516 10 4XX 0.00188 0.00424 0.00417 0.00000 0.00989 11 4YY 0.00188 0.00424 -0.00417 0.00000 0.00989 12 4ZZ 0.00168 0.00183 0.00000 0.00000 0.00499 13 4XY 0.00000 0.00000 0.00000 0.00482 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.01116 0.00000 15 4YZ 0.00000 0.00000 -0.01116 0.00000 0.00000 16 2 H 1S 0.06773 0.01218 -0.05545 0.00000 0.00852 17 2S 0.11345 0.05996 -0.18893 0.00000 -0.08130 18 3PX 0.00000 0.00000 0.00000 -0.00034 0.00000 19 3PY -0.00461 0.00078 0.00349 0.00000 0.01025 20 3PZ 0.01066 0.00239 -0.00077 0.00000 0.00273 21 3 H 1S 0.06773 0.01218 0.02772 0.04802 0.00852 22 2S 0.11345 0.05996 0.09447 0.16362 -0.08130 23 3PX 0.00399 -0.00067 0.00166 0.00254 -0.00888 24 3PY 0.00230 -0.00039 0.00062 0.00166 -0.00513 25 3PZ 0.01066 0.00239 0.00039 0.00067 0.00273 26 4 H 1S 0.06773 0.01218 0.02772 -0.04802 0.00852 27 2S 0.11345 0.05996 0.09447 -0.16362 -0.08130 28 3PX -0.00399 0.00067 -0.00166 0.00254 0.00888 29 3PY 0.00230 -0.00039 0.00062 -0.00166 -0.00513 30 3PZ 0.01066 0.00239 0.00039 -0.00067 0.00273 31 5 Li 1S 0.14072 -0.13790 0.00000 0.00000 -0.07794 32 2S -0.35762 -0.09380 0.00000 0.00000 -0.27434 33 2PX 0.00000 0.00000 0.00000 0.28299 0.00000 34 2PY 0.00000 0.00000 0.28299 0.00000 0.00000 35 2PZ -0.27547 -0.30718 0.00000 0.00000 -0.31353 36 3S -0.08037 0.86931 0.00000 0.00000 0.76907 37 3PX 0.00000 0.00000 0.00000 0.79538 0.00000 38 3PY 0.00000 0.00000 0.79538 0.00000 0.00000 39 3PZ 0.12404 -0.20208 0.00000 0.00000 1.35069 40 4XX 0.03172 0.04280 0.00130 0.00000 0.04037 41 4YY 0.03172 0.04280 -0.00130 0.00000 0.04037 42 4ZZ 0.01423 0.06034 0.00000 0.00000 0.00644 43 4XY 0.00000 0.00000 0.00000 0.00150 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.02571 0.00000 45 4YZ 0.00000 0.00000 -0.02571 0.00000 0.00000 11 12 13 14 15 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.12488 0.12726 0.12726 0.24736 0.24736 1 1 C 1S -0.03156 0.00000 0.00000 0.00000 0.00000 2 2S 0.02244 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.07917 0.00000 0.38165 0.00000 4 2PY 0.00000 0.00000 0.07917 0.00000 -0.38165 5 2PZ 0.04438 0.00000 0.00000 0.00000 0.00000 6 3S 0.50444 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.23636 0.00000 1.33993 0.00000 8 3PY 0.00000 0.00000 0.23636 0.00000 -1.33993 9 3PZ -0.03470 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00776 0.00000 0.00216 0.00000 -0.01080 11 4YY -0.00776 0.00000 -0.00216 0.00000 0.01080 12 4ZZ -0.01685 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00250 0.00000 0.01247 0.00000 14 4XZ 0.00000 -0.01412 0.00000 0.00719 0.00000 15 4YZ 0.00000 0.00000 -0.01412 0.00000 -0.00719 16 2 H 1S -0.00477 0.00000 -0.04759 0.00000 0.08419 17 2S -0.10425 0.00000 -0.34398 0.00000 1.72723 18 3PX 0.00000 -0.00018 0.00000 0.01245 0.00000 19 3PY -0.00315 0.00000 -0.00084 0.00000 0.00025 20 3PZ 0.00145 0.00000 -0.00355 0.00000 0.00183 21 3 H 1S -0.00477 0.04122 0.02380 0.07291 -0.04210 22 2S -0.10425 0.29790 0.17199 1.49583 -0.86362 23 3PX 0.00273 -0.00067 -0.00029 0.00292 0.00550 24 3PY 0.00157 -0.00029 -0.00034 -0.00550 -0.00927 25 3PZ 0.00145 0.00307 0.00177 0.00158 -0.00091 26 4 H 1S -0.00477 -0.04122 0.02380 -0.07291 -0.04210 27 2S -0.10425 -0.29790 0.17199 -1.49583 -0.86362 28 3PX -0.00273 -0.00067 0.00029 0.00292 -0.00550 29 3PY 0.00157 0.00029 -0.00034 0.00550 -0.00927 30 3PZ 0.00145 -0.00307 0.00177 -0.00158 -0.00091 31 5 Li 1S 0.04545 0.00000 0.00000 0.00000 0.00000 32 2S 2.54306 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 1.54289 0.00000 -0.71128 0.00000 34 2PY 0.00000 0.00000 1.54289 0.00000 0.71128 35 2PZ 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0.00000 9 3PZ 0.95214 -0.19378 0.00000 0.00000 0.00000 10 4XX -0.01230 -0.00001 0.00000 0.00581 0.00000 11 4YY -0.01230 -0.00001 0.00000 -0.00581 0.00000 12 4ZZ 0.01858 0.03178 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00671 0.00000 0.02544 14 4XZ 0.00000 0.00000 0.02301 0.00000 -0.05271 15 4YZ 0.00000 0.00000 0.00000 0.02301 0.00000 16 2 H 1S -0.02971 0.03373 0.00000 0.05785 0.00000 17 2S -1.27535 0.90385 0.00000 0.12177 0.00000 18 3PX 0.00000 0.00000 0.00363 0.00000 -0.00233 19 3PY -0.00315 0.00195 0.00000 0.00251 0.00000 20 3PZ 0.00617 0.00863 0.00000 0.02027 0.00000 21 3 H 1S -0.02971 0.03373 -0.05010 -0.02892 0.19842 22 2S -1.27535 0.90385 -0.10545 -0.06088 -0.40135 23 3PX 0.00272 -0.00169 0.00279 -0.00048 0.00769 24 3PY 0.00157 -0.00098 -0.00048 0.00335 0.00579 25 3PZ 0.00617 0.00863 -0.01755 -0.01013 0.01351 26 4 H 1S -0.02971 0.03373 0.05010 -0.02892 -0.19842 27 2S -1.27535 0.90385 0.10545 -0.06088 0.40135 28 3PX -0.00272 0.00169 0.00279 0.00048 0.00769 29 3PY 0.00157 -0.00098 0.00048 0.00335 -0.00579 30 3PZ 0.00617 0.00863 0.01755 -0.01013 -0.01351 31 5 Li 1S -0.02307 0.09939 0.00000 0.00000 0.00000 32 2S 0.50030 2.23039 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00529 0.00000 0.11271 34 2PY 0.00000 0.00000 0.00000 0.00529 0.00000 35 2PZ 0.74086 1.19845 0.00000 0.00000 0.00000 36 3S 0.44169 -1.80273 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.05279 0.00000 -0.09422 38 3PY 0.00000 0.00000 0.00000 -0.05279 0.00000 39 3PZ 0.19989 -1.23802 0.00000 0.00000 0.00000 40 4XX 0.01762 -0.03539 0.00000 0.82603 0.00000 41 4YY 0.01762 -0.03539 0.00000 -0.82603 0.00000 42 4ZZ -0.24153 -0.47558 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.95382 0.00000 0.25978 44 4XZ 0.00000 0.00000 -0.29588 0.00000 0.89086 45 4YZ 0.00000 0.00000 0.00000 -0.29588 0.00000 21 22 23 24 25 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.48729 0.72524 0.74401 0.74401 0.81165 1 1 C 1S 0.00000 0.00536 0.00000 0.00000 -0.04972 2 2S 0.00000 -0.32080 0.00000 0.00000 -0.01199 3 2PX 0.00000 0.00000 -0.75167 0.00000 0.00000 4 2PY -0.30858 0.00000 0.00000 -0.75167 0.00000 5 2PZ 0.00000 -0.39349 0.00000 0.00000 -0.94886 6 3S 0.00000 -0.15988 0.00000 0.00000 1.42123 7 3PX 0.00000 0.00000 2.10222 0.00000 0.00000 8 3PY -0.13924 0.00000 0.00000 2.10222 0.00000 9 3PZ 0.00000 2.19657 0.00000 0.00000 0.69852 10 4XX 0.02203 -0.07389 0.00000 0.07772 0.00873 11 4YY -0.02203 -0.07389 0.00000 -0.07772 0.00873 12 4ZZ 0.00000 0.07423 0.00000 0.00000 0.01702 13 4XY 0.00000 0.00000 0.08974 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02041 0.00000 0.00000 15 4YZ -0.05271 0.00000 0.00000 0.02041 0.00000 16 2 H 1S -0.22912 -0.26682 0.00000 -0.40464 -0.03981 17 2S 0.46344 -0.45695 0.00000 -0.68801 -0.29636 18 3PX 0.00000 0.00000 0.05761 0.00000 0.00000 19 3PY 0.01103 -0.00653 0.00000 0.04293 0.01971 20 3PZ -0.01560 0.02921 0.00000 0.03651 0.01178 21 3 H 1S 0.11456 -0.26682 0.35043 0.20232 -0.03981 22 2S -0.23172 -0.45695 0.59583 0.34400 -0.29636 23 3PX 0.00579 0.00566 0.04660 -0.00636 -0.01707 24 3PY 0.00101 0.00327 -0.00636 0.05394 -0.00986 25 3PZ 0.00780 0.02921 -0.03162 -0.01825 0.01178 26 4 H 1S 0.11456 -0.26682 -0.35043 0.20232 -0.03981 27 2S -0.23172 -0.45695 -0.59583 0.34400 -0.29636 28 3PX -0.00579 -0.00566 0.04660 0.00636 0.01707 29 3PY 0.00101 0.00327 0.00636 0.05394 -0.00986 30 3PZ 0.00780 0.02921 0.03162 -0.01825 0.01178 31 5 Li 1S 0.00000 0.21788 0.00000 0.00000 0.05773 32 2S 0.00000 0.99636 0.00000 0.00000 -0.94915 33 2PX 0.00000 0.00000 -0.53560 0.00000 0.00000 34 2PY 0.11271 0.00000 0.00000 -0.53560 0.00000 35 2PZ 0.00000 2.02630 0.00000 0.00000 -0.61268 36 3S 0.00000 -0.24295 0.00000 0.00000 0.21659 37 3PX 0.00000 0.00000 0.06344 0.00000 0.00000 38 3PY -0.09422 0.00000 0.00000 0.06344 0.00000 39 3PZ 0.00000 -0.68601 0.00000 0.00000 0.14643 40 4XX 0.22498 -0.23095 0.00000 -0.13037 0.69473 41 4YY -0.22498 -0.23095 0.00000 0.13037 0.69473 42 4ZZ 0.00000 1.35088 0.00000 0.00000 -0.72872 43 4XY 0.00000 0.00000 -0.15053 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.68870 0.00000 0.00000 45 4YZ 0.89086 0.00000 0.00000 -0.68870 0.00000 26 27 28 29 30 (E)--V (E)--V (A1)--V (A1)--V (A1)--V Eigenvalues -- 0.94759 0.94759 1.02931 1.14902 1.37889 1 1 C 1S 0.00000 0.00000 0.06336 -0.04505 -0.12719 2 2S 0.00000 0.00000 -0.82782 0.26707 -2.19656 3 2PX -0.75066 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.75066 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.41716 -0.07168 0.23856 6 3S 0.00000 0.00000 1.67789 -0.08915 6.36843 7 3PX 1.19060 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -1.19060 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 1.03935 -0.35537 -0.91027 10 4XX 0.00000 0.17571 0.06597 -0.06729 -0.06837 11 4YY 0.00000 -0.17571 0.06597 -0.06729 -0.06837 12 4ZZ 0.00000 0.00000 -0.06441 0.11918 -0.15930 13 4XY -0.20290 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.13347 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.13347 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.82352 0.54916 -0.39322 -0.31186 17 2S 0.00000 1.67106 -1.21236 0.41038 -0.88861 18 3PX -0.05955 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 -0.08526 0.08462 -0.03801 0.00734 20 3PZ 0.00000 -0.04840 0.00748 0.01365 -0.00568 21 3 H 1S -0.71319 0.41176 0.54916 -0.39322 -0.31186 22 2S 1.44718 -0.83553 -1.21236 0.41038 -0.88861 23 3PX 0.04906 -0.06271 -0.07328 0.03292 -0.00636 24 3PY 0.06271 0.02335 -0.04231 0.01901 -0.00367 25 3PZ -0.04192 0.02420 0.00748 0.01365 -0.00568 26 4 H 1S 0.71319 0.41176 0.54916 -0.39322 -0.31186 27 2S -1.44718 -0.83553 -1.21236 0.41038 -0.88861 28 3PX 0.04906 0.06271 0.07328 -0.03292 0.00636 29 3PY -0.06271 0.02335 -0.04231 0.01901 -0.00367 30 3PZ 0.04192 0.02420 0.00748 0.01365 -0.00568 31 5 Li 1S 0.00000 0.00000 0.06323 0.07674 -0.32063 32 2S 0.00000 0.00000 4.37779 8.15844 -3.15729 33 2PX -0.15982 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.15982 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.47655 -0.44755 -2.46195 36 3S 0.00000 0.00000 -0.83213 -2.67564 1.08213 37 3PX 0.18367 0.00000 0.00000 0.00000 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0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00098 0.00000 36 37 38 39 40 36 3S 0.01482 37 3PX 0.00000 0.00058 38 3PY 0.00000 0.00000 0.00058 39 3PZ -0.02058 0.00000 0.00000 0.03100 40 4XX -0.00467 0.00000 -0.00005 0.00773 0.00215 41 4YY -0.00467 0.00000 0.00005 0.00773 0.00214 42 4ZZ -0.00128 0.00000 0.00000 0.00318 0.00108 43 4XY 0.00000 -0.00006 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00038 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00038 0.00000 -0.00003 41 42 43 44 45 41 4YY 0.00215 42 4ZZ 0.00108 0.00100 43 4XY 0.00000 0.00000 0.00001 44 4XZ 0.00000 0.00000 -0.00004 0.00025 45 4YZ 0.00003 0.00000 0.00000 0.00000 0.00025 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05277 2 2S -0.01214 0.29622 3 2PX 0.00000 0.00000 0.35249 4 2PY 0.00000 0.00000 0.00000 0.35249 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.43275 6 3S -0.03366 0.23100 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08392 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08392 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.16354 10 4XX -0.00113 -0.00469 0.00000 0.00000 0.00000 11 4YY -0.00113 -0.00469 0.00000 0.00000 0.00000 12 4ZZ -0.00107 -0.00681 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00169 0.02717 0.00000 0.07765 0.01216 17 2S -0.00062 0.01159 0.00000 0.05884 0.01159 18 3PX 0.00000 0.00000 0.00112 0.00000 0.00000 19 3PY -0.00020 0.00223 0.00000 0.00095 0.00113 20 3PZ -0.00005 0.00053 0.00000 0.00082 0.00067 21 3 H 1S -0.00169 0.02717 0.05824 0.01941 0.01216 22 2S -0.00062 0.01159 0.04413 0.01471 0.01159 23 3PX -0.00015 0.00167 0.00010 0.00089 0.00085 24 3PY -0.00005 0.00056 0.00089 0.00019 0.00028 25 3PZ -0.00005 0.00053 0.00061 0.00020 0.00067 26 4 H 1S -0.00169 0.02717 0.05824 0.01941 0.01216 27 2S -0.00062 0.01159 0.04413 0.01471 0.01159 28 3PX -0.00015 0.00167 0.00010 0.00089 0.00085 29 3PY -0.00005 0.00056 0.00089 0.00019 0.00028 30 3PZ -0.00005 0.00053 0.00061 0.00020 0.00067 31 5 Li 1S 0.00000 -0.00040 0.00000 0.00000 -0.00194 32 2S -0.00130 0.01808 0.00000 0.00000 0.03972 33 2PX 0.00000 0.00000 0.00398 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00398 0.00000 35 2PZ -0.00249 0.02989 0.00000 0.00000 0.02832 36 3S -0.00060 0.00549 0.00000 0.00000 0.00418 37 3PX 0.00000 0.00000 0.00119 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00119 0.00000 39 3PZ 0.00060 -0.00792 0.00000 0.00000 0.00050 40 4XX 0.00000 -0.00026 0.00000 0.00000 -0.00111 41 4YY 0.00000 -0.00026 0.00000 0.00000 -0.00111 42 4ZZ -0.00018 0.00256 0.00000 0.00000 -0.00430 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00185 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00185 0.00000 6 7 8 9 10 6 3S 0.30331 7 3PX 0.00000 0.06155 8 3PY 0.00000 0.00000 0.06155 9 3PZ 0.00000 0.00000 0.00000 0.19269 10 4XX -0.00339 0.00000 0.00000 0.00000 0.00070 11 4YY -0.00339 0.00000 0.00000 0.00000 -0.00005 12 4ZZ -0.00501 0.00000 0.00000 0.00000 0.00011 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.02913 0.00000 0.04599 0.00958 -0.00115 17 2S -0.00170 0.00000 0.05410 0.01630 -0.00309 18 3PX 0.00000 0.00064 0.00000 0.00000 0.00000 19 3PY 0.00107 0.00000 0.00002 0.00031 -0.00003 20 3PZ 0.00044 0.00000 0.00017 0.00106 -0.00001 21 3 H 1S 0.02913 0.03449 0.01150 0.00958 0.00067 22 2S -0.00170 0.04058 0.01353 0.01630 0.00146 23 3PX 0.00080 -0.00001 0.00019 0.00023 0.00000 24 3PY 0.00027 0.00019 0.00030 0.00008 -0.00006 25 3PZ 0.00044 0.00013 0.00004 0.00106 0.00000 26 4 H 1S 0.02913 0.03449 0.01150 0.00958 0.00067 27 2S -0.00170 0.04058 0.01353 0.01630 0.00146 28 3PX 0.00080 -0.00001 0.00019 0.00023 0.00000 29 3PY 0.00027 0.00019 0.00030 0.00008 -0.00006 30 3PZ 0.00044 0.00013 0.00004 0.00106 0.00000 31 5 Li 1S -0.00380 0.00000 0.00000 -0.01238 0.00000 32 2S 0.06479 0.00000 0.00000 0.08723 -0.00031 33 2PX 0.00000 0.00589 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00589 0.00000 0.00000 35 2PZ 0.07704 0.00000 0.00000 0.03798 -0.00047 36 3S 0.01737 0.00000 0.00000 0.01155 -0.00007 37 3PX 0.00000 0.00200 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00200 0.00000 0.00000 39 3PZ -0.02616 0.00000 0.00000 0.00438 0.00013 40 4XX -0.00230 0.00000 0.00000 -0.00569 0.00001 41 4YY -0.00230 0.00000 0.00000 -0.00569 0.00000 42 4ZZ 0.00114 0.00000 0.00000 -0.00403 -0.00003 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00167 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00167 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00070 12 4ZZ 0.00011 0.00043 13 4XY 0.00000 0.00000 0.00057 14 4XZ 0.00000 0.00000 0.00000 0.00074 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 16 2 H 1S 0.00243 -0.00053 0.00000 0.00000 0.00216 17 2S 0.00327 -0.00038 0.00000 0.00000 0.00055 18 3PX 0.00000 0.00000 -0.00008 0.00004 0.00000 19 3PY -0.00001 -0.00005 0.00000 0.00000 0.00004 20 3PZ 0.00002 0.00001 0.00000 0.00000 -0.00002 21 3 H 1S -0.00112 -0.00053 0.00173 0.00162 0.00054 22 2S -0.00172 -0.00038 0.00044 0.00041 0.00014 23 3PX -0.00006 -0.00004 0.00000 0.00000 0.00003 24 3PY 0.00000 -0.00001 -0.00001 0.00003 0.00000 25 3PZ -0.00002 0.00001 0.00003 -0.00002 -0.00001 26 4 H 1S -0.00112 -0.00053 0.00173 0.00162 0.00054 27 2S -0.00172 -0.00038 0.00044 0.00041 0.00014 28 3PX -0.00006 -0.00004 0.00000 0.00000 0.00003 29 3PY 0.00000 -0.00001 -0.00001 0.00003 0.00000 30 3PZ -0.00002 0.00001 0.00003 -0.00002 -0.00001 31 5 Li 1S 0.00000 0.00007 0.00000 0.00000 0.00000 32 2S -0.00031 -0.00028 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 -0.00009 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 -0.00009 35 2PZ -0.00047 -0.00058 0.00000 0.00000 0.00000 36 3S -0.00007 -0.00012 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 39 3PZ 0.00013 0.00013 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 42 4ZZ -0.00003 -0.00011 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 16 17 18 19 20 16 2 H 1S 0.20933 17 2S 0.12647 0.19659 18 3PX 0.00000 0.00000 0.00017 19 3PY 0.00000 0.00000 0.00000 0.00039 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00032 21 3 H 1S -0.00038 -0.00682 0.00005 0.00007 0.00000 22 2S -0.00682 -0.01973 0.00023 0.00013 0.00000 23 3PX 0.00001 -0.00005 0.00000 0.00000 0.00000 24 3PY 0.00011 0.00041 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00038 -0.00682 0.00005 0.00007 0.00000 27 2S -0.00682 -0.01973 0.00023 0.00013 0.00000 28 3PX 0.00001 -0.00005 0.00000 0.00000 0.00000 29 3PY 0.00011 0.00041 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 Li 1S 0.00000 0.00047 0.00000 0.00000 0.00000 32 2S -0.00387 -0.02120 0.00000 -0.00005 0.00031 33 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 34 2PY 0.00176 0.00435 0.00000 0.00000 0.00002 35 2PZ -0.00463 -0.02410 0.00000 -0.00006 0.00035 36 3S -0.00080 -0.00553 0.00000 0.00000 0.00005 37 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 38 3PY 0.00077 0.00193 0.00000 0.00000 0.00000 39 3PZ 0.00297 0.01289 0.00000 0.00002 -0.00004 40 4XX 0.00001 0.00045 0.00000 0.00000 0.00000 41 4YY 0.00010 0.00088 0.00000 0.00000 -0.00001 42 4ZZ 0.00055 0.00135 0.00000 0.00002 -0.00002 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00043 0.00102 0.00000 0.00000 0.00001 21 22 23 24 25 21 3 H 1S 0.20933 22 2S 0.12647 0.19659 23 3PX 0.00000 0.00000 0.00033 24 3PY 0.00000 0.00000 0.00000 0.00022 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00032 26 4 H 1S -0.00038 -0.00682 0.00012 0.00000 0.00000 27 2S -0.00682 -0.01973 0.00036 0.00000 0.00000 28 3PX 0.00012 0.00036 0.00001 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 Li 1S 0.00000 0.00047 0.00000 0.00000 0.00000 32 2S -0.00387 -0.02120 -0.00004 -0.00001 0.00031 33 2PX 0.00132 0.00326 0.00000 0.00000 0.00001 34 2PY 0.00044 0.00109 0.00000 0.00001 0.00000 35 2PZ -0.00463 -0.02410 -0.00005 -0.00002 0.00035 36 3S -0.00080 -0.00553 0.00000 0.00000 0.00005 37 3PX 0.00058 0.00145 0.00000 0.00000 0.00000 38 3PY 0.00019 0.00048 0.00000 0.00001 0.00000 39 3PZ 0.00297 0.01289 0.00001 0.00000 -0.00004 40 4XX 0.00007 0.00076 0.00000 0.00000 -0.00001 41 4YY 0.00003 0.00055 0.00000 0.00000 0.00000 42 4ZZ 0.00055 0.00135 0.00001 0.00000 -0.00002 43 4XY 0.00001 0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00033 0.00076 0.00000 0.00000 0.00001 45 4YZ 0.00011 0.00025 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.20933 27 2S 0.12647 0.19659 28 3PX 0.00000 0.00000 0.00033 29 3PY 0.00000 0.00000 0.00000 0.00022 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00032 31 5 Li 1S 0.00000 0.00047 0.00000 0.00000 0.00000 32 2S -0.00387 -0.02120 -0.00004 -0.00001 0.00031 33 2PX 0.00132 0.00326 0.00000 0.00000 0.00001 34 2PY 0.00044 0.00109 0.00000 0.00001 0.00000 35 2PZ -0.00463 -0.02410 -0.00005 -0.00002 0.00035 36 3S -0.00080 -0.00553 0.00000 0.00000 0.00005 37 3PX 0.00058 0.00145 0.00000 0.00000 0.00000 38 3PY 0.00019 0.00048 0.00000 0.00001 0.00000 39 3PZ 0.00297 0.01289 0.00001 0.00000 -0.00004 40 4XX 0.00007 0.00076 0.00000 0.00000 -0.00001 41 4YY 0.00003 0.00055 0.00000 0.00000 0.00000 42 4ZZ 0.00055 0.00135 0.00001 0.00000 -0.00002 43 4XY 0.00001 0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00033 0.00076 0.00000 0.00000 0.00001 45 4YZ 0.00011 0.00025 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 Li 1S 2.03006 32 2S 0.00289 0.26355 33 2PX 0.00000 0.00000 0.00376 34 2PY 0.00000 0.00000 0.00000 0.00376 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.15472 36 3S -0.01467 0.04927 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00119 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00119 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05533 40 4XX -0.00072 -0.01718 0.00000 0.00000 0.00000 41 4YY -0.00072 -0.01718 0.00000 0.00000 0.00000 42 4ZZ -0.00219 -0.00827 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.01482 37 3PX 0.00000 0.00058 38 3PY 0.00000 0.00000 0.00058 39 3PZ 0.00000 0.00000 0.00000 0.03100 40 4XX -0.00279 0.00000 0.00000 0.00000 0.00215 41 4YY -0.00279 0.00000 0.00000 0.00000 0.00071 42 4ZZ -0.00076 0.00000 0.00000 0.00000 0.00036 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00215 42 4ZZ 0.00036 0.00100 43 4XY 0.00000 0.00000 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00025 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00025 Gross orbital populations: 1 1 1 C 1S 1.99200 2 2S 0.67066 3 2PX 0.65250 4 2PY 0.65250 5 2PZ 0.73719 6 3S 0.70144 7 3PX 0.30641 8 3PY 0.30641 9 3PZ 0.55131 10 4XX -0.00935 11 4YY -0.00935 12 4ZZ -0.01601 13 4XY 0.00487 14 4XZ 0.00470 15 4YZ 0.00470 16 2 H 1S 0.52184 17 2S 0.39363 18 3PX 0.00249 19 3PY 0.00616 20 3PZ 0.00462 21 3 H 1S 0.52184 22 2S 0.39363 23 3PX 0.00524 24 3PY 0.00341 25 3PZ 0.00462 26 4 H 1S 0.52184 27 2S 0.39363 28 3PX 0.00524 29 3PY 0.00341 30 3PZ 0.00462 31 5 Li 1S 1.99762 32 2S 0.40631 33 2PX 0.02394 34 2PY 0.02394 35 2PZ 0.18327 36 3S 0.06195 37 3PX 0.00902 38 3PY 0.00902 39 3PZ -0.00501 40 4XX -0.02468 41 4YY -0.02468 42 4ZZ -0.00877 43 4XY 0.00008 44 4XZ 0.00589 45 4YZ 0.00589 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.080491 0.364152 0.364152 0.364152 0.377054 2 H 0.364152 0.659729 -0.032785 -0.032785 -0.029569 3 H 0.364152 -0.032785 0.659729 -0.032785 -0.029569 4 H 0.364152 -0.032785 -0.032785 0.659729 -0.029569 5 Li 0.377054 -0.029569 -0.029569 -0.029569 2.375420 Mulliken charges: 1 1 C -0.550003 2 H 0.071257 3 H 0.071257 4 H 0.071257 5 Li 0.336232 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.336232 5 Li 0.336232 Electronic spatial extent (au): = 67.3111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -5.0194 Tot= 5.0194 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7916 YY= -11.7916 ZZ= -1.8654 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3087 YY= -3.3087 ZZ= 6.6175 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.2119 ZZZ= -22.2851 XYY= 0.0000 XXY= -0.2119 XXZ= -0.4042 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4042 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.8468 YYYY= -25.8468 ZZZZ= -31.6850 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.3084 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.6156 XXZZ= -14.4950 YYZZ= -14.4950 XXYZ= -0.3084 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.620192167354D+01 E-N=-1.423497502107D+02 KE= 4.693568529606D+01 Symmetry A' KE= 4.512228890673D+01 Symmetry A" KE= 1.813396389322D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.083427 15.885851 2 (A1)--O -1.975518 3.581478 3 (A1)--O -0.588376 1.237045 4 (E)--O -0.310986 0.906698 5 (E)--O -0.310986 0.906698 6 (A1)--O -0.170083 0.950072 7 (A1)--V -0.043017 0.251146 8 (E)--V 0.012741 0.155348 9 (E)--V 0.012741 0.155348 10 (A1)--V 0.047153 0.282315 11 (A1)--V 0.124878 0.377592 12 (E)--V 0.127258 0.383917 13 (E)--V 0.127258 0.383917 14 (E)--V 0.247360 0.850908 15 (E)--V 0.247360 0.850908 16 (A1)--V 0.258197 0.901613 17 (A1)--V 0.310983 0.997853 18 (E)--V 0.473680 0.725396 19 (E)--V 0.473680 0.725396 20 (E)--V 0.487290 0.924226 21 (E)--V 0.487290 0.924226 22 (A1)--V 0.725242 1.370122 23 (E)--V 0.744006 1.632618 24 (E)--V 0.744006 1.632618 25 (A1)--V 0.811647 2.086567 26 (E)--V 0.947593 2.443672 27 (E)--V 0.947593 2.443672 28 (A1)--V 1.029312 2.375427 29 (A1)--V 1.149024 1.781196 30 (A1)--V 1.378890 2.195508 31 (E)--V 1.589234 2.473035 32 (E)--V 1.589234 2.473035 33 (A1)--V 1.901341 2.871717 34 (A2)--V 2.125436 2.843901 35 (E)--V 2.180431 3.206524 36 (E)--V 2.180431 3.206524 37 (E)--V 2.374874 3.170011 38 (E)--V 2.374874 3.170011 39 (A1)--V 2.763410 3.576971 40 (E)--V 2.880870 3.750521 41 (E)--V 2.880870 3.750521 42 (A1)--V 3.229477 4.831701 43 (E)--V 3.505228 5.037203 44 (E)--V 3.505228 5.037203 45 (A1)--V 4.509274 10.003078 Total kinetic energy from orbitals= 4.693568529606D+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 Analyzing the SCF density Job title: Title Card Required Storage needed: 6339 in NPA, 8275 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99961 -9.96724 2 C 1 S Val( 2S) 1.29598 -0.25656 3 C 1 S Ryd( 3S) 0.00306 1.17785 4 C 1 S Ryd( 4S) 0.00000 4.27491 5 C 1 px Val( 2p) 1.22197 -0.00797 6 C 1 px Ryd( 3p) 0.00185 0.68844 7 C 1 py Val( 2p) 1.22197 -0.00797 8 C 1 py Ryd( 3p) 0.00185 0.68844 9 C 1 pz Val( 2p) 1.63356 -0.08460 10 C 1 pz Ryd( 3p) 0.00930 0.77220 11 C 1 dxy Ryd( 3d) 0.00041 2.41517 12 C 1 dxz Ryd( 3d) 0.00062 2.25592 13 C 1 dyz Ryd( 3d) 0.00062 2.25592 14 C 1 dx2y2 Ryd( 3d) 0.00041 2.41517 15 C 1 dz2 Ryd( 3d) 0.00006 2.10645 16 H 2 S Val( 1S) 0.78602 0.13331 17 H 2 S Ryd( 2S) 0.00057 0.71818 18 H 2 px Ryd( 2p) 0.00011 2.36591 19 H 2 py Ryd( 2p) 0.00030 2.97608 20 H 2 pz Ryd( 2p) 0.00023 2.42596 21 H 3 S Val( 1S) 0.78602 0.13331 22 H 3 S Ryd( 2S) 0.00057 0.71818 23 H 3 px Ryd( 2p) 0.00025 2.82354 24 H 3 py Ryd( 2p) 0.00016 2.51845 25 H 3 pz Ryd( 2p) 0.00023 2.42596 26 H 4 S Val( 1S) 0.78602 0.13331 27 H 4 S Ryd( 2S) 0.00057 0.71818 28 H 4 px Ryd( 2p) 0.00025 2.82354 29 H 4 py Ryd( 2p) 0.00016 2.51845 30 H 4 pz Ryd( 2p) 0.00023 2.42596 31 Li 5 S Cor( 1S) 1.99927 -1.96445 32 Li 5 S Val( 2S) 0.22709 0.00729 33 Li 5 S Ryd( 3S) 0.00081 0.36399 34 Li 5 S Ryd( 4S) 0.00000 0.94471 35 Li 5 px Ryd( 3p) 0.00080 0.10756 36 Li 5 px Val( 2p) 0.00099 0.06936 37 Li 5 py Ryd( 3p) 0.00080 0.10756 38 Li 5 py Val( 2p) 0.00099 0.06936 39 Li 5 pz Val( 3p) 0.01520 0.29154 40 Li 5 pz Ryd( 2p) 0.00077 0.27780 41 Li 5 dxy Ryd( 3d) 0.00001 0.48259 42 Li 5 dxz Ryd( 3d) 0.00014 0.64165 43 Li 5 dyz Ryd( 3d) 0.00014 0.64165 44 Li 5 dx2y2 Ryd( 3d) 0.00001 0.48259 45 Li 5 dz2 Ryd( 3d) 0.00006 0.91535 WARNING: Population inversion found on atom Li 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.39125 1.99961 5.37347 0.01816 7.39125 H 2 0.21278 0.00000 0.78602 0.00120 0.78722 H 3 0.21278 0.00000 0.78602 0.00120 0.78722 H 4 0.21278 0.00000 0.78602 0.00120 0.78722 Li 5 0.75292 1.99927 0.24426 0.00354 2.24708 ======================================================================= * Total * 0.00000 3.99888 7.97580 0.02532 12.00000 Natural Population -------------------------------------------------------- Core 3.99888 ( 99.9721% of 4) Valence 7.97580 ( 99.6975% of 8) Natural Minimal Basis 11.97468 ( 99.7890% of 12) Natural Rydberg Basis 0.02532 ( 0.2110% of 12) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.30)2p( 4.08)3p( 0.01) H 2 1S( 0.79) H 3 1S( 0.79) H 4 1S( 0.79) Li 5 [core]2S( 0.23)3p( 0.02) 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 11.98997 0.01003 2 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99889 ( 99.972% of 4) Valence Lewis 7.99108 ( 99.889% of 8) ================== ============================ Total Lewis 11.98997 ( 99.916% of 12) ----------------------------------------------------- Valence non-Lewis 0.00694 ( 0.058% of 12) Rydberg non-Lewis 0.00309 ( 0.026% of 12) ================== ============================ Total non-Lewis 0.01003 ( 0.084% of 12) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99749) BD ( 1) C 1 - H 2 ( 60.65%) 0.7788* C 1 s( 27.61%)p 2.62( 72.33%)d 0.00( 0.06%) 0.0000 0.5253 0.0145 0.0000 0.0000 0.0000 0.8155 0.0317 0.2385 0.0163 0.0000 0.0000 0.0184 -0.0149 -0.0037 ( 39.35%) 0.6273* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 0.0000 -0.0185 -0.0090 2. (1.99749) BD ( 1) C 1 - H 3 ( 60.65%) 0.7788* C 1 s( 27.61%)p 2.62( 72.33%)d 0.00( 0.06%) 0.0000 0.5253 0.0145 0.0000 -0.7063 -0.0275 -0.4078 -0.0159 0.2385 0.0163 0.0129 -0.0159 -0.0092 0.0075 -0.0037 ( 39.35%) 0.6273* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 0.0160 0.0092 -0.0090 3. (1.99749) BD ( 1) C 1 - H 4 ( 60.65%) 0.7788* C 1 s( 27.61%)p 2.62( 72.33%)d 0.00( 0.06%) 0.0000 0.5253 0.0145 0.0000 0.7063 0.0275 -0.4078 -0.0159 0.2385 0.0163 -0.0129 0.0159 -0.0092 0.0075 -0.0037 ( 39.35%) 0.6273* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 -0.0160 0.0092 -0.0090 4. (1.99861) BD ( 1) C 1 -Li 5 ( 87.90%) 0.9376* C 1 s( 17.05%)p 4.86( 82.95%)d 0.00( 0.00%) -0.0001 -0.4113 0.0366 0.0000 0.0000 0.0000 0.0000 0.0000 0.9082 -0.0682 0.0000 0.0000 0.0000 0.0000 0.0009 ( 12.10%) 0.3478*Li 5 s( 93.83%)p 0.07( 6.16%)d 0.00( 0.01%) -0.0001 -0.9687 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2459 0.0336 0.0000 0.0000 0.0000 0.0000 0.0078 5. (1.99961) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99928) CR ( 1)Li 5 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 7. (0.00194) LP*( 1)Li 5 s( 0.00%)p 1.00( 92.31%)d 0.08( 7.69%) 0.0000 0.0000 0.0000 0.0000 0.6432 0.7137 0.0000 0.0000 0.0000 0.0000 -0.0685 0.2687 0.0000 0.0000 0.0000 8. (0.00194) LP*( 2)Li 5 s( 0.00%)p 1.00( 92.31%)d 0.08( 7.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6432 0.7137 0.0000 0.0000 0.0000 0.0000 0.2687 -0.0685 0.0000 9. (0.00165) LP*( 3)Li 5 s( 46.34%)p 1.10( 51.02%)d 0.06( 2.64%) 0.0000 0.1089 0.6719 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.4969 -0.5131 0.0000 0.0000 0.0000 0.0000 -0.1625 10. (0.00008) RY*( 1) C 1 s( 2.03%)p47.22( 95.71%)d 1.12( 2.27%) 11. (0.00000) RY*( 2) C 1 s( 98.75%)p 0.01( 1.25%)d 0.00( 0.00%) 12. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 5) C 1 s( 99.27%)p 0.01( 0.73%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 16. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 17. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 18. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 19. (0.00000) RY*(10) C 1 s( 0.06%)p37.68( 2.21%)d99.99( 97.73%) 20. (0.00058) RY*( 1) H 2 s( 97.72%)p 0.02( 2.28%) -0.0013 0.9885 0.0000 -0.0092 -0.1507 21. (0.00018) RY*( 2) H 2 s( 1.90%)p51.73( 98.10%) 0.0018 0.1377 0.0000 -0.3540 0.9251 22. (0.00011) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 23. (0.00000) RY*( 4) H 2 s( 0.42%)p99.99( 99.58%) 24. (0.00058) RY*( 1) H 3 s( 97.72%)p 0.02( 2.28%) -0.0013 0.9885 0.0080 0.0046 -0.1507 25. (0.00018) RY*( 2) H 3 s( 1.90%)p51.73( 98.10%) 0.0018 0.1377 0.3065 0.1770 0.9251 26. (0.00011) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 3 s( 0.42%)p99.99( 99.58%) 28. (0.00058) RY*( 1) H 4 s( 97.72%)p 0.02( 2.28%) -0.0013 0.9885 -0.0080 0.0046 -0.1507 29. (0.00018) RY*( 2) H 4 s( 1.90%)p51.73( 98.10%) 0.0018 0.1377 -0.3065 0.1770 0.9251 30. (0.00011) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 31. (0.00000) RY*( 4) H 4 s( 0.42%)p99.99( 99.58%) 32. (0.00038) RY*( 1)Li 5 s( 21.68%)p 3.60( 78.07%)d 0.01( 0.25%) 0.0000 -0.2207 0.4100 0.0025 0.0000 0.0000 0.0000 0.0000 0.8313 -0.2994 0.0000 0.0000 0.0000 0.0000 -0.0497 33. (0.00000) RY*( 2)Li 5 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*( 3)Li 5 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4)Li 5 s(100.00%)p 0.00( 0.00%) 36. (0.00000) RY*( 5)Li 5 s( 36.45%)p 1.74( 63.55%)d 0.00( 0.00%) 37. (0.00000) RY*( 6)Li 5 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 38. (0.00000) RY*( 7)Li 5 s( 0.00%)p 1.00( 7.19%)d12.92( 92.81%) 39. (0.00000) RY*( 8)Li 5 s( 0.00%)p 1.00( 7.26%)d12.78( 92.74%) 40. (0.00000) RY*( 9)Li 5 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 41. (0.00000) RY*(10)Li 5 s( 1.70%)p 0.70( 1.19%)d57.02( 97.11%) 42. (0.00042) BD*( 1) C 1 - H 2 ( 39.35%) 0.6273* C 1 s( 27.61%)p 2.62( 72.33%)d 0.00( 0.06%) 0.0000 -0.5253 -0.0145 0.0000 0.0000 0.0000 -0.8155 -0.0317 -0.2385 -0.0163 0.0000 0.0000 -0.0184 0.0149 0.0037 ( 60.65%) -0.7788* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0002 0.0000 0.0185 0.0090 43. (0.00042) BD*( 1) C 1 - H 3 ( 39.35%) 0.6273* C 1 s( 27.61%)p 2.62( 72.33%)d 0.00( 0.06%) 0.0000 -0.5253 -0.0145 0.0000 0.7063 0.0275 0.4078 0.0159 -0.2385 -0.0163 -0.0129 0.0159 0.0092 -0.0075 0.0037 ( 60.65%) -0.7788* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0002 -0.0160 -0.0092 0.0090 44. (0.00042) BD*( 1) C 1 - H 4 ( 39.35%) 0.6273* C 1 s( 27.61%)p 2.62( 72.33%)d 0.00( 0.06%) 0.0000 -0.5253 -0.0145 0.0000 -0.7063 -0.0275 0.4078 0.0159 -0.2385 -0.0163 0.0129 -0.0159 0.0092 -0.0075 0.0037 ( 60.65%) -0.7788* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0002 0.0160 -0.0092 0.0090 45. (0.00017) BD*( 1) C 1 -Li 5 ( 12.10%) 0.3478* C 1 s( 17.05%)p 4.86( 82.95%)d 0.00( 0.00%) 0.0001 0.4113 -0.0366 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9082 0.0682 0.0000 0.0000 0.0000 0.0000 -0.0009 ( 87.90%) -0.9376*Li 5 s( 93.83%)p 0.07( 6.16%)d 0.00( 0.01%) 0.0001 0.9687 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.2459 -0.0336 0.0000 0.0000 0.0000 0.0000 -0.0078 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 67.5 90.0 73.3 90.0 5.7 -- -- -- 2. BD ( 1) C 1 - H 3 67.5 210.0 73.3 210.0 5.7 -- -- -- 3. BD ( 1) C 1 - H 4 67.5 330.0 73.3 330.0 5.7 -- -- -- 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 5. CR ( 1) C 1 / 9. LP*( 3)Li 5 0.61 10.21 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH3Li) 1. BD ( 1) C 1 - H 2 1.99749 -0.42912 2. BD ( 1) C 1 - H 3 1.99749 -0.42912 3. BD ( 1) C 1 - H 4 1.99749 -0.42912 4. BD ( 1) C 1 -Li 5 1.99861 -0.21387 5. CR ( 1) C 1 1.99961 -9.96707 9(v) 6. CR ( 1)Li 5 1.99928 -1.96444 7. LP*( 1)Li 5 0.00194 0.07583 8. LP*( 2)Li 5 0.00194 0.07583 9. LP*( 3)Li 5 0.00165 0.24578 10. RY*( 1) C 1 0.00008 0.88009 11. RY*( 2) C 1 0.00000 4.21279 12. RY*( 3) C 1 0.00000 0.68443 13. RY*( 4) C 1 0.00000 0.68443 14. RY*( 5) C 1 0.00000 1.17996 15. RY*( 6) C 1 0.00000 2.41175 16. RY*( 7) C 1 0.00000 2.25311 17. RY*( 8) C 1 0.00000 2.25288 18. RY*( 9) C 1 0.00000 2.41198 19. RY*( 10) C 1 0.00000 2.06217 20. RY*( 1) H 2 0.00058 0.77167 21. RY*( 2) H 2 0.00018 2.29377 22. RY*( 3) H 2 0.00011 2.36591 23. RY*( 4) H 2 0.00000 3.05087 24. RY*( 1) H 3 0.00058 0.77167 25. RY*( 2) H 3 0.00018 2.29377 26. RY*( 3) H 3 0.00011 2.36591 27. RY*( 4) H 3 0.00000 3.05087 28. RY*( 1) H 4 0.00058 0.77167 29. RY*( 2) H 4 0.00018 2.29377 30. RY*( 3) H 4 0.00011 2.36591 31. RY*( 4) H 4 0.00000 3.05087 32. RY*( 1)Li 5 0.00038 0.26523 33. RY*( 2)Li 5 0.00000 0.15503 34. RY*( 3)Li 5 0.00000 0.15503 35. RY*( 4)Li 5 0.00000 0.94413 36. RY*( 5)Li 5 0.00000 0.35314 37. RY*( 6)Li 5 0.00000 0.47955 38. RY*( 7)Li 5 0.00000 0.59075 39. RY*( 8)Li 5 0.00000 0.58969 40. RY*( 9)Li 5 0.00000 0.48062 41. RY*( 10)Li 5 0.00000 0.91753 42. BD*( 1) C 1 - H 2 0.00042 0.51110 43. BD*( 1) C 1 - H 3 0.00042 0.51110 44. BD*( 1) C 1 - H 4 0.00042 0.51110 45. BD*( 1) C 1 -Li 5 0.00017 0.11406 ------------------------------- Total Lewis 11.98997 ( 99.9164%) Valence non-Lewis 0.00694 ( 0.0578%) Rydberg non-Lewis 0.00309 ( 0.0258%) ------------------------------- Total unit 1 12.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-144|FOpt|RB3LYP|6-31G(d,p)|C1H3Li1|JHT114|2 5-Feb-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine pop=(full,nbo)||Title Card Required||0,1|C,0.,-0.0000000 008,0.3679747193|H,-0.0000000058,1.0166801147,0.7887454372|H,-0.880470 8047,-0.5083400636,0.7887454372|H,0.8804708105,-0.5083400536,0.7887454 372|Li,0.,-0.0000000008,-1.6100244324||Version=EM64W-G09RevD.01|State= 1-A1|HF=-47.406163|RMSD=9.709e-010|RMSF=5.818e-005|Dipole=0.,0.,-1.974 7716|Quadrupole=-2.4599592,-2.4599592,4.9199184,0.,0.,0.|PG=C03V [C3(L i1C1),3SGV(H1)]||@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 25 17:23:14 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1styearlab\jht_LiMe.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,-0.0000000008,0.3679747193 H,0,-0.0000000058,1.0166801147,0.7887454372 H,0,-0.8804708047,-0.5083400636,0.7887454372 H,0,0.8804708105,-0.5083400536,0.7887454372 Li,0,0.,-0.0000000008,-1.6100244324 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1003 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1003 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1003 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.978 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.2986 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 106.2986 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 112.4831 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 106.2986 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 112.4831 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 112.4831 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 112.9627 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) -120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) -120.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.367975 2 1 0 0.000000 1.016680 0.788745 3 1 0 -0.880471 -0.508340 0.788745 4 1 0 0.880471 -0.508340 0.788745 5 3 0 0.000000 0.000000 -1.610024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100312 0.000000 3 H 1.100312 1.760942 0.000000 4 H 1.100312 1.760942 1.760942 0.000000 5 Li 1.977999 2.605328 2.605328 2.605328 0.000000 Stoichiometry CH3Li Framework group C3V[C3(LiC),3SGV(H)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.389307 2 1 0 0.000000 1.016680 0.810078 3 1 0 -0.880471 -0.508340 0.810078 4 1 0 0.880471 -0.508340 0.810078 5 3 0 0.000000 0.000000 -1.588692 --------------------------------------------------------------------- Rotational constants (GHZ): 161.7119592 22.6239912 22.6239912 Standard basis: 6-31G(d,p) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 31 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 45 basis functions, 77 primitive gaussians, 45 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 16.2019216735 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 45 RedAO= T EigKep= 8.60D-03 NBF= 31 14 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 31 14 Initial guess from the checkpoint file: "H:\1styearlab\jht_LiMe.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1431368. 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(RB3LYP) = -47.4061630059 A.U. after 1 cycles NFock= 1 Conv=0.26D-09 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 45 NOA= 6 NOB= 6 NVA= 39 NVB= 39 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1404929. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.95D-15 8.33D-09 XBig12= 6.87D+01 7.71D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.95D-15 8.33D-09 XBig12= 2.38D+00 8.16D-01. 12 vectors produced by pass 2 Test12= 1.95D-15 8.33D-09 XBig12= 1.41D-02 8.25D-02. 12 vectors produced by pass 3 Test12= 1.95D-15 8.33D-09 XBig12= 3.85D-05 2.06D-03. 12 vectors produced by pass 4 Test12= 1.95D-15 8.33D-09 XBig12= 4.08D-08 5.51D-05. 5 vectors produced by pass 5 Test12= 1.95D-15 8.33D-09 XBig12= 2.96D-11 1.67D-06. 3 vectors produced by pass 6 Test12= 1.95D-15 8.33D-09 XBig12= 1.79D-14 4.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 68 with 12 vectors. Isotropic polarizability for W= 0.000000 35.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.08343 -1.97552 -0.58838 -0.31099 -0.31099 Alpha occ. eigenvalues -- -0.17008 Alpha virt. eigenvalues -- -0.04302 0.01274 0.01274 0.04715 0.12488 Alpha virt. eigenvalues -- 0.12726 0.12726 0.24736 0.24736 0.25820 Alpha virt. eigenvalues -- 0.31098 0.47368 0.47368 0.48729 0.48729 Alpha virt. eigenvalues -- 0.72524 0.74401 0.74401 0.81165 0.94759 Alpha virt. eigenvalues -- 0.94759 1.02931 1.14902 1.37889 1.58923 Alpha virt. eigenvalues -- 1.58923 1.90134 2.12544 2.18043 2.18043 Alpha virt. eigenvalues -- 2.37487 2.37487 2.76341 2.88087 2.88087 Alpha virt. eigenvalues -- 3.22948 3.50523 3.50523 4.50927 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -10.08343 -1.97552 -0.58838 -0.31099 -0.31099 1 1 C 1S 0.99300 -0.00138 -0.19429 0.00000 0.00000 2 2S 0.04928 -0.00070 0.36982 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.41981 4 2PY 0.00000 0.00000 0.00000 0.41981 0.00000 5 2PZ 0.00083 -0.00224 0.08288 0.00000 0.00000 6 3S -0.01607 0.00984 0.33712 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.17542 8 3PY 0.00000 0.00000 0.00000 0.17542 0.00000 9 3PZ -0.00004 -0.00677 0.02196 0.00000 0.00000 10 4XX -0.00871 -0.00089 -0.00729 -0.01465 0.00000 11 4YY -0.00871 -0.00089 -0.00729 0.01465 0.00000 12 4ZZ -0.00912 0.00174 -0.01132 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.01692 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.01919 15 4YZ 0.00000 0.00000 0.00000 0.01919 0.00000 16 2 H 1S -0.00032 -0.00015 0.15481 0.27588 0.00000 17 2S 0.00284 -0.00008 0.06183 0.28564 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00908 19 3PY 0.00026 -0.00019 -0.01256 -0.00397 0.00000 20 3PZ 0.00010 0.00032 -0.00383 -0.00543 0.00000 21 3 H 1S -0.00032 -0.00015 0.15481 -0.13794 -0.23892 22 2S 0.00284 -0.00008 0.06183 -0.14282 -0.24737 23 3PX -0.00022 0.00017 0.01087 -0.00565 -0.00070 24 3PY -0.00013 0.00010 0.00628 0.00582 -0.00565 25 3PZ 0.00010 0.00032 -0.00383 0.00272 0.00471 26 4 H 1S -0.00032 -0.00015 0.15481 -0.13794 0.23892 27 2S 0.00284 -0.00008 0.06183 -0.14282 0.24737 28 3PX 0.00022 -0.00017 -0.01087 0.00565 -0.00070 29 3PY -0.00013 0.00010 0.00628 0.00582 0.00565 30 3PZ 0.00010 0.00032 -0.00383 0.00272 -0.00471 31 5 Li 1S 0.00053 0.99705 -0.03348 0.00000 0.00000 32 2S 0.00417 0.06087 0.01270 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.04337 34 2PY 0.00000 0.00000 0.00000 0.04337 0.00000 35 2PZ 0.00312 -0.01706 0.03427 0.00000 0.00000 36 3S -0.00162 -0.02782 0.01317 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.01707 38 3PY 0.00000 0.00000 0.00000 0.01707 0.00000 39 3PZ -0.00140 0.00937 -0.00460 0.00000 0.00000 40 4XX -0.00064 -0.00814 -0.00121 -0.00150 0.00000 41 4YY -0.00064 -0.00814 -0.00121 0.00150 0.00000 42 4ZZ 0.00047 -0.01262 0.01167 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.00173 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.01125 45 4YZ 0.00000 0.00000 0.00000 0.01125 0.00000 6 7 8 9 10 (A1)--O (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- -0.17008 -0.04302 0.01274 0.01274 0.04715 1 1 C 1S 0.05089 0.03629 0.00000 0.00000 0.07163 2 2S -0.09440 -0.05879 0.00000 0.00000 -0.13980 3 2PX 0.00000 0.00000 0.00000 -0.07272 0.00000 4 2PY 0.00000 0.00000 -0.07272 0.00000 0.00000 5 2PZ 0.45771 0.12661 0.00000 0.00000 -0.00554 6 3S -0.19403 -0.21908 0.00000 0.00000 -0.43889 7 3PX 0.00000 0.00000 0.00000 -0.02340 0.00000 8 3PY 0.00000 0.00000 -0.02340 0.00000 0.00000 9 3PZ 0.30954 0.12687 0.00000 0.00000 0.01516 10 4XX 0.00188 0.00424 0.00417 0.00000 0.00989 11 4YY 0.00188 0.00424 -0.00417 0.00000 0.00989 12 4ZZ 0.00168 0.00183 0.00000 0.00000 0.00499 13 4XY 0.00000 0.00000 0.00000 0.00482 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.01116 0.00000 15 4YZ 0.00000 0.00000 -0.01116 0.00000 0.00000 16 2 H 1S 0.06773 0.01218 -0.05545 0.00000 0.00852 17 2S 0.11345 0.05996 -0.18893 0.00000 -0.08130 18 3PX 0.00000 0.00000 0.00000 -0.00034 0.00000 19 3PY -0.00461 0.00078 0.00349 0.00000 0.01025 20 3PZ 0.01066 0.00239 -0.00077 0.00000 0.00273 21 3 H 1S 0.06773 0.01218 0.02772 0.04802 0.00852 22 2S 0.11345 0.05996 0.09447 0.16362 -0.08130 23 3PX 0.00399 -0.00067 0.00166 0.00254 -0.00888 24 3PY 0.00230 -0.00039 0.00062 0.00166 -0.00513 25 3PZ 0.01066 0.00239 0.00039 0.00067 0.00273 26 4 H 1S 0.06773 0.01218 0.02772 -0.04802 0.00852 27 2S 0.11345 0.05996 0.09447 -0.16362 -0.08130 28 3PX -0.00399 0.00067 -0.00166 0.00254 0.00888 29 3PY 0.00230 -0.00039 0.00062 -0.00166 -0.00513 30 3PZ 0.01066 0.00239 0.00039 -0.00067 0.00273 31 5 Li 1S 0.14072 -0.13790 0.00000 0.00000 -0.07794 32 2S -0.35762 -0.09380 0.00000 0.00000 -0.27434 33 2PX 0.00000 0.00000 0.00000 0.28299 0.00000 34 2PY 0.00000 0.00000 0.28299 0.00000 0.00000 35 2PZ -0.27547 -0.30718 0.00000 0.00000 -0.31353 36 3S -0.08037 0.86931 0.00000 0.00000 0.76907 37 3PX 0.00000 0.00000 0.00000 0.79538 0.00000 38 3PY 0.00000 0.00000 0.79538 0.00000 0.00000 39 3PZ 0.12404 -0.20208 0.00000 0.00000 1.35069 40 4XX 0.03172 0.04280 0.00130 0.00000 0.04037 41 4YY 0.03172 0.04280 -0.00130 0.00000 0.04037 42 4ZZ 0.01423 0.06034 0.00000 0.00000 0.00644 43 4XY 0.00000 0.00000 0.00000 0.00150 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.02571 0.00000 45 4YZ 0.00000 0.00000 -0.02571 0.00000 0.00000 11 12 13 14 15 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.12488 0.12726 0.12726 0.24736 0.24736 1 1 C 1S -0.03156 0.00000 0.00000 0.00000 0.00000 2 2S 0.02244 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.07917 0.00000 0.38165 4 2PY 0.00000 0.07917 0.00000 -0.38165 0.00000 5 2PZ 0.04438 0.00000 0.00000 0.00000 0.00000 6 3S 0.50444 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.23636 0.00000 1.33993 8 3PY 0.00000 0.23636 0.00000 -1.33993 0.00000 9 3PZ -0.03470 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00776 0.00216 0.00000 -0.01080 0.00000 11 4YY -0.00776 -0.00216 0.00000 0.01080 0.00000 12 4ZZ -0.01685 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00250 0.00000 0.01247 14 4XZ 0.00000 0.00000 -0.01412 0.00000 0.00719 15 4YZ 0.00000 -0.01412 0.00000 -0.00719 0.00000 16 2 H 1S -0.00477 -0.04759 0.00000 0.08419 0.00000 17 2S -0.10425 -0.34398 0.00000 1.72723 0.00000 18 3PX 0.00000 0.00000 -0.00018 0.00000 0.01245 19 3PY -0.00315 -0.00084 0.00000 0.00025 0.00000 20 3PZ 0.00145 -0.00355 0.00000 0.00183 0.00000 21 3 H 1S -0.00477 0.02380 0.04122 -0.04210 0.07291 22 2S -0.10425 0.17199 0.29790 -0.86362 1.49583 23 3PX 0.00273 -0.00029 -0.00067 0.00550 0.00292 24 3PY 0.00157 -0.00034 -0.00029 -0.00927 -0.00550 25 3PZ 0.00145 0.00177 0.00307 -0.00091 0.00158 26 4 H 1S -0.00477 0.02380 -0.04122 -0.04210 -0.07291 27 2S -0.10425 0.17199 -0.29790 -0.86362 -1.49583 28 3PX -0.00273 0.00029 -0.00067 -0.00550 0.00292 29 3PY 0.00157 -0.00034 0.00029 -0.00927 0.00550 30 3PZ 0.00145 0.00177 -0.00307 -0.00091 -0.00158 31 5 Li 1S 0.04545 0.00000 0.00000 0.00000 0.00000 32 2S 2.54306 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 1.54289 0.00000 -0.71128 34 2PY 0.00000 1.54289 0.00000 0.71128 0.00000 35 2PZ -1.12084 0.00000 0.00000 0.00000 0.00000 36 3S -2.06507 0.00000 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -1.39794 0.00000 0.59964 38 3PY 0.00000 -1.39794 0.00000 -0.59964 0.00000 39 3PZ 0.81181 0.00000 0.00000 0.00000 0.00000 40 4XX -0.26398 0.00570 0.00000 -0.07703 0.00000 41 4YY -0.26398 -0.00570 0.00000 0.07703 0.00000 42 4ZZ -0.26898 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00658 0.00000 0.08894 44 4XZ 0.00000 0.00000 -0.02966 0.00000 0.01096 45 4YZ 0.00000 -0.02966 0.00000 -0.01096 0.00000 16 17 18 19 20 (A1)--V (A1)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.25820 0.31098 0.47368 0.47368 0.48729 1 1 C 1S -0.07626 0.12387 0.00000 0.00000 0.00000 2 2S 0.02645 -0.24361 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.07344 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.07344 -0.30858 5 2PZ 0.35595 0.14930 0.00000 0.00000 0.00000 6 3S 1.84496 -1.72198 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.02070 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.02070 -0.13924 9 3PZ 0.95214 -0.19378 0.00000 0.00000 0.00000 10 4XX -0.01230 -0.00001 0.00000 0.00581 0.02203 11 4YY -0.01230 -0.00001 0.00000 -0.00581 -0.02203 12 4ZZ 0.01858 0.03178 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00671 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02301 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02301 -0.05271 16 2 H 1S -0.02971 0.03373 0.00000 0.05785 -0.22912 17 2S -1.27535 0.90385 0.00000 0.12177 0.46344 18 3PX 0.00000 0.00000 0.00363 0.00000 0.00000 19 3PY -0.00315 0.00195 0.00000 0.00251 0.01103 20 3PZ 0.00617 0.00863 0.00000 0.02027 -0.01560 21 3 H 1S -0.02971 0.03373 -0.05010 -0.02892 0.11456 22 2S -1.27535 0.90385 -0.10545 -0.06088 -0.23172 23 3PX 0.00272 -0.00169 0.00279 -0.00048 0.00579 24 3PY 0.00157 -0.00098 -0.00048 0.00335 0.00101 25 3PZ 0.00617 0.00863 -0.01755 -0.01013 0.00780 26 4 H 1S -0.02971 0.03373 0.05010 -0.02892 0.11456 27 2S -1.27535 0.90385 0.10545 -0.06088 -0.23172 28 3PX -0.00272 0.00169 0.00279 0.00048 -0.00579 29 3PY 0.00157 -0.00098 0.00048 0.00335 0.00101 30 3PZ 0.00617 0.00863 0.01755 -0.01013 0.00780 31 5 Li 1S -0.02307 0.09939 0.00000 0.00000 0.00000 32 2S 0.50030 2.23039 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00529 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00529 0.11271 35 2PZ 0.74086 1.19845 0.00000 0.00000 0.00000 36 3S 0.44169 -1.80273 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.05279 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.05279 -0.09422 39 3PZ 0.19989 -1.23802 0.00000 0.00000 0.00000 40 4XX 0.01762 -0.03539 0.00000 0.82603 0.22498 41 4YY 0.01762 -0.03539 0.00000 -0.82603 -0.22498 42 4ZZ -0.24153 -0.47558 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.95382 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.29588 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.29588 0.89086 21 22 23 24 25 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.48729 0.72524 0.74401 0.74401 0.81165 1 1 C 1S 0.00000 0.00536 0.00000 0.00000 -0.04972 2 2S 0.00000 -0.32080 0.00000 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-0.02120 -0.00004 -0.00001 0.00031 33 2PX 0.00132 0.00326 0.00000 0.00000 0.00001 34 2PY 0.00044 0.00109 0.00000 0.00001 0.00000 35 2PZ -0.00463 -0.02410 -0.00005 -0.00002 0.00035 36 3S -0.00080 -0.00553 0.00000 0.00000 0.00005 37 3PX 0.00058 0.00145 0.00000 0.00000 0.00000 38 3PY 0.00019 0.00048 0.00000 0.00001 0.00000 39 3PZ 0.00297 0.01289 0.00001 0.00000 -0.00004 40 4XX 0.00007 0.00076 0.00000 0.00000 -0.00001 41 4YY 0.00003 0.00055 0.00000 0.00000 0.00000 42 4ZZ 0.00055 0.00135 0.00001 0.00000 -0.00002 43 4XY 0.00001 0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00033 0.00076 0.00000 0.00000 0.00001 45 4YZ 0.00011 0.00025 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 Li 1S 2.03006 32 2S 0.00289 0.26355 33 2PX 0.00000 0.00000 0.00376 34 2PY 0.00000 0.00000 0.00000 0.00376 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.15472 36 3S -0.01467 0.04927 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00119 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00119 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05533 40 4XX -0.00072 -0.01718 0.00000 0.00000 0.00000 41 4YY -0.00072 -0.01718 0.00000 0.00000 0.00000 42 4ZZ -0.00219 -0.00827 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.01482 37 3PX 0.00000 0.00058 38 3PY 0.00000 0.00000 0.00058 39 3PZ 0.00000 0.00000 0.00000 0.03100 40 4XX -0.00279 0.00000 0.00000 0.00000 0.00215 41 4YY -0.00279 0.00000 0.00000 0.00000 0.00071 42 4ZZ -0.00076 0.00000 0.00000 0.00000 0.00036 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00215 42 4ZZ 0.00036 0.00100 43 4XY 0.00000 0.00000 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00025 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00025 Gross orbital populations: 1 1 1 C 1S 1.99200 2 2S 0.67066 3 2PX 0.65250 4 2PY 0.65250 5 2PZ 0.73719 6 3S 0.70144 7 3PX 0.30641 8 3PY 0.30641 9 3PZ 0.55131 10 4XX -0.00935 11 4YY -0.00935 12 4ZZ -0.01601 13 4XY 0.00487 14 4XZ 0.00470 15 4YZ 0.00470 16 2 H 1S 0.52184 17 2S 0.39363 18 3PX 0.00249 19 3PY 0.00616 20 3PZ 0.00462 21 3 H 1S 0.52184 22 2S 0.39363 23 3PX 0.00524 24 3PY 0.00341 25 3PZ 0.00462 26 4 H 1S 0.52184 27 2S 0.39363 28 3PX 0.00524 29 3PY 0.00341 30 3PZ 0.00462 31 5 Li 1S 1.99762 32 2S 0.40631 33 2PX 0.02394 34 2PY 0.02394 35 2PZ 0.18327 36 3S 0.06195 37 3PX 0.00902 38 3PY 0.00902 39 3PZ -0.00501 40 4XX -0.02468 41 4YY -0.02468 42 4ZZ -0.00877 43 4XY 0.00008 44 4XZ 0.00589 45 4YZ 0.00589 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.080491 0.364152 0.364152 0.364152 0.377054 2 H 0.364152 0.659729 -0.032785 -0.032785 -0.029569 3 H 0.364152 -0.032785 0.659729 -0.032785 -0.029569 4 H 0.364152 -0.032785 -0.032785 0.659729 -0.029569 5 Li 0.377054 -0.029569 -0.029569 -0.029569 2.375420 Mulliken charges: 1 1 C -0.550003 2 H 0.071257 3 H 0.071257 4 H 0.071257 5 Li 0.336232 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.336232 5 Li 0.336232 APT charges: 1 1 C -0.349012 2 H -0.087523 3 H -0.087531 4 H -0.087531 5 Li 0.611615 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.611598 5 Li 0.611615 Electronic spatial extent (au): = 67.3111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -5.0194 Tot= 5.0194 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7916 YY= -11.7916 ZZ= -1.8654 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3087 YY= -3.3087 ZZ= 6.6175 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.2119 ZZZ= -22.2851 XYY= 0.0000 XXY= -0.2119 XXZ= -0.4042 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4042 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.8468 YYYY= -25.8468 ZZZZ= -31.6850 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.3084 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.6156 XXZZ= -14.4950 YYZZ= -14.4950 XXYZ= -0.3084 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.620192167354D+01 E-N=-1.423497501240D+02 KE= 4.693568526241D+01 Symmetry A' KE= 4.512228888051D+01 Symmetry A" KE= 1.813396381893D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.083427 15.885851 2 (A1)--O -1.975518 3.581478 3 (A1)--O -0.588376 1.237045 4 (E)--O -0.310986 0.906698 5 (E)--O -0.310986 0.906698 6 (A1)--O -0.170083 0.950072 7 (A1)--V -0.043017 0.251146 8 (E)--V 0.012741 0.155348 9 (E)--V 0.012741 0.155348 10 (A1)--V 0.047153 0.282315 11 (A1)--V 0.124878 0.377592 12 (E)--V 0.127258 0.383917 13 (E)--V 0.127258 0.383917 14 (E)--V 0.247360 0.850908 15 (E)--V 0.247360 0.850908 16 (A1)--V 0.258197 0.901613 17 (A1)--V 0.310983 0.997853 18 (E)--V 0.473680 0.725396 19 (E)--V 0.473680 0.725396 20 (E)--V 0.487290 0.924226 21 (E)--V 0.487290 0.924226 22 (A1)--V 0.725242 1.370122 23 (E)--V 0.744006 1.632618 24 (E)--V 0.744006 1.632618 25 (A1)--V 0.811647 2.086567 26 (E)--V 0.947593 2.443672 27 (E)--V 0.947593 2.443672 28 (A1)--V 1.029312 2.375427 29 (A1)--V 1.149024 1.781196 30 (A1)--V 1.378890 2.195508 31 (E)--V 1.589234 2.473035 32 (E)--V 1.589234 2.473035 33 (A1)--V 1.901341 2.871717 34 (A2)--V 2.125436 2.843901 35 (E)--V 2.180431 3.206524 36 (E)--V 2.180431 3.206524 37 (E)--V 2.374874 3.170011 38 (E)--V 2.374874 3.170011 39 (A1)--V 2.763410 3.576971 40 (E)--V 2.880870 3.750521 41 (E)--V 2.880870 3.750521 42 (A1)--V 3.229477 4.831701 43 (E)--V 3.505228 5.037203 44 (E)--V 3.505228 5.037203 45 (A1)--V 4.509274 10.003078 Total kinetic energy from orbitals= 4.693568526241D+01 Exact polarizability: 31.020 0.000 31.022 0.000 -0.002 45.405 Approx polarizability: 35.113 0.000 35.113 0.000 0.000 47.700 ******************************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 Analyzing the SCF density Job title: Title Card Required Storage needed: 6339 in NPA, 8275 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99961 -9.96724 2 C 1 S Val( 2S) 1.29598 -0.25656 3 C 1 S Ryd( 3S) 0.00306 1.17785 4 C 1 S Ryd( 4S) 0.00000 4.27491 5 C 1 px Val( 2p) 1.22197 -0.00797 6 C 1 px Ryd( 3p) 0.00185 0.68844 7 C 1 py Val( 2p) 1.22197 -0.00797 8 C 1 py Ryd( 3p) 0.00185 0.68844 9 C 1 pz Val( 2p) 1.63356 -0.08460 10 C 1 pz Ryd( 3p) 0.00930 0.77220 11 C 1 dxy Ryd( 3d) 0.00041 2.41517 12 C 1 dxz Ryd( 3d) 0.00062 2.25592 13 C 1 dyz Ryd( 3d) 0.00062 2.25592 14 C 1 dx2y2 Ryd( 3d) 0.00041 2.41517 15 C 1 dz2 Ryd( 3d) 0.00006 2.10645 16 H 2 S Val( 1S) 0.78602 0.13331 17 H 2 S Ryd( 2S) 0.00057 0.71818 18 H 2 px Ryd( 2p) 0.00011 2.36591 19 H 2 py Ryd( 2p) 0.00030 2.97608 20 H 2 pz Ryd( 2p) 0.00023 2.42596 21 H 3 S Val( 1S) 0.78602 0.13331 22 H 3 S Ryd( 2S) 0.00057 0.71818 23 H 3 px Ryd( 2p) 0.00025 2.82354 24 H 3 py Ryd( 2p) 0.00016 2.51845 25 H 3 pz Ryd( 2p) 0.00023 2.42596 26 H 4 S Val( 1S) 0.78602 0.13331 27 H 4 S Ryd( 2S) 0.00057 0.71818 28 H 4 px Ryd( 2p) 0.00025 2.82354 29 H 4 py Ryd( 2p) 0.00016 2.51845 30 H 4 pz Ryd( 2p) 0.00023 2.42596 31 Li 5 S Cor( 1S) 1.99927 -1.96445 32 Li 5 S Val( 2S) 0.22709 0.00729 33 Li 5 S Ryd( 3S) 0.00081 0.36399 34 Li 5 S Ryd( 4S) 0.00000 0.94471 35 Li 5 px Ryd( 3p) 0.00080 0.10756 36 Li 5 px Val( 2p) 0.00099 0.06936 37 Li 5 py Ryd( 3p) 0.00080 0.10756 38 Li 5 py Val( 2p) 0.00099 0.06936 39 Li 5 pz Val( 3p) 0.01520 0.29154 40 Li 5 pz Ryd( 2p) 0.00077 0.27780 41 Li 5 dxy Ryd( 3d) 0.00001 0.48259 42 Li 5 dxz Ryd( 3d) 0.00014 0.64165 43 Li 5 dyz Ryd( 3d) 0.00014 0.64165 44 Li 5 dx2y2 Ryd( 3d) 0.00001 0.48259 45 Li 5 dz2 Ryd( 3d) 0.00006 0.91535 WARNING: Population inversion found on atom Li 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.39125 1.99961 5.37347 0.01816 7.39125 H 2 0.21278 0.00000 0.78602 0.00120 0.78722 H 3 0.21278 0.00000 0.78602 0.00120 0.78722 H 4 0.21278 0.00000 0.78602 0.00120 0.78722 Li 5 0.75292 1.99927 0.24426 0.00354 2.24708 ======================================================================= * Total * 0.00000 3.99888 7.97580 0.02532 12.00000 Natural Population -------------------------------------------------------- Core 3.99888 ( 99.9721% of 4) Valence 7.97580 ( 99.6975% of 8) Natural Minimal Basis 11.97468 ( 99.7890% of 12) Natural Rydberg Basis 0.02532 ( 0.2110% of 12) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.30)2p( 4.08)3p( 0.01) H 2 1S( 0.79) H 3 1S( 0.79) H 4 1S( 0.79) Li 5 [core]2S( 0.23)3p( 0.02) 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 11.98997 0.01003 2 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99889 ( 99.972% of 4) Valence Lewis 7.99108 ( 99.889% of 8) ================== ============================ Total Lewis 11.98997 ( 99.916% of 12) ----------------------------------------------------- Valence non-Lewis 0.00694 ( 0.058% of 12) Rydberg non-Lewis 0.00309 ( 0.026% of 12) ================== ============================ Total non-Lewis 0.01003 ( 0.084% of 12) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99749) BD ( 1) C 1 - H 2 ( 60.65%) 0.7788* C 1 s( 27.61%)p 2.62( 72.33%)d 0.00( 0.06%) 0.0000 0.5253 0.0145 0.0000 0.0000 0.0000 0.8155 0.0317 0.2385 0.0163 0.0000 0.0000 0.0184 -0.0149 -0.0037 ( 39.35%) 0.6273* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 0.0000 -0.0185 -0.0090 2. (1.99749) BD ( 1) C 1 - H 3 ( 60.65%) 0.7788* C 1 s( 27.61%)p 2.62( 72.33%)d 0.00( 0.06%) 0.0000 0.5253 0.0145 0.0000 -0.7063 -0.0275 -0.4078 -0.0159 0.2385 0.0163 0.0129 -0.0159 -0.0092 0.0075 -0.0037 ( 39.35%) 0.6273* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 0.0160 0.0092 -0.0090 3. (1.99749) BD ( 1) C 1 - H 4 ( 60.65%) 0.7788* C 1 s( 27.61%)p 2.62( 72.33%)d 0.00( 0.06%) 0.0000 0.5253 0.0145 0.0000 0.7063 0.0275 -0.4078 -0.0159 0.2385 0.0163 -0.0129 0.0159 -0.0092 0.0075 -0.0037 ( 39.35%) 0.6273* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 -0.0160 0.0092 -0.0090 4. (1.99861) BD ( 1) C 1 -Li 5 ( 87.90%) 0.9376* C 1 s( 17.05%)p 4.86( 82.95%)d 0.00( 0.00%) -0.0001 -0.4113 0.0366 0.0000 0.0000 0.0000 0.0000 0.0000 0.9082 -0.0682 0.0000 0.0000 0.0000 0.0000 0.0009 ( 12.10%) 0.3478*Li 5 s( 93.83%)p 0.07( 6.16%)d 0.00( 0.01%) -0.0001 -0.9687 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2459 0.0336 0.0000 0.0000 0.0000 0.0000 0.0078 5. (1.99961) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99928) CR ( 1)Li 5 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 7. (0.00194) LP*( 1)Li 5 s( 0.00%)p 1.00( 92.31%)d 0.08( 7.69%) 0.0000 0.0000 0.0000 0.0000 0.6432 0.7137 0.0000 0.0000 0.0000 0.0000 -0.0685 0.2687 0.0000 0.0000 0.0000 8. (0.00194) LP*( 2)Li 5 s( 0.00%)p 1.00( 92.31%)d 0.08( 7.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6432 0.7137 0.0000 0.0000 0.0000 0.0000 0.2687 -0.0685 0.0000 9. (0.00165) LP*( 3)Li 5 s( 46.34%)p 1.10( 51.02%)d 0.06( 2.64%) 0.0000 0.1089 0.6719 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.4969 -0.5131 0.0000 0.0000 0.0000 0.0000 -0.1625 10. (0.00008) RY*( 1) C 1 s( 2.03%)p47.22( 95.71%)d 1.12( 2.27%) 11. (0.00000) RY*( 2) C 1 s( 98.75%)p 0.01( 1.25%)d 0.00( 0.00%) 12. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 5) C 1 s( 99.27%)p 0.01( 0.73%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 16. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 17. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 18. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 19. (0.00000) RY*(10) C 1 s( 0.06%)p37.68( 2.21%)d99.99( 97.73%) 20. (0.00058) RY*( 1) H 2 s( 97.72%)p 0.02( 2.28%) -0.0013 0.9885 0.0000 -0.0092 -0.1507 21. (0.00018) RY*( 2) H 2 s( 1.90%)p51.73( 98.10%) 0.0018 0.1377 0.0000 -0.3540 0.9251 22. (0.00011) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 23. (0.00000) RY*( 4) H 2 s( 0.42%)p99.99( 99.58%) 24. (0.00058) RY*( 1) H 3 s( 97.72%)p 0.02( 2.28%) -0.0013 0.9885 0.0080 0.0046 -0.1507 25. (0.00018) RY*( 2) H 3 s( 1.90%)p51.73( 98.10%) 0.0018 0.1377 0.3065 0.1770 0.9251 26. (0.00011) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 3 s( 0.42%)p99.99( 99.58%) 28. (0.00058) RY*( 1) H 4 s( 97.72%)p 0.02( 2.28%) -0.0013 0.9885 -0.0080 0.0046 -0.1507 29. (0.00018) RY*( 2) H 4 s( 1.90%)p51.73( 98.10%) 0.0018 0.1377 -0.3065 0.1770 0.9251 30. (0.00011) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 31. (0.00000) RY*( 4) H 4 s( 0.42%)p99.99( 99.58%) 32. (0.00038) RY*( 1)Li 5 s( 21.68%)p 3.60( 78.07%)d 0.01( 0.25%) 0.0000 -0.2207 0.4100 0.0025 0.0000 0.0000 0.0000 0.0000 0.8313 -0.2994 0.0000 0.0000 0.0000 0.0000 -0.0497 33. (0.00000) RY*( 2)Li 5 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*( 3)Li 5 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4)Li 5 s(100.00%)p 0.00( 0.00%) 36. (0.00000) RY*( 5)Li 5 s( 36.45%)p 1.74( 63.55%)d 0.00( 0.00%) 37. (0.00000) RY*( 6)Li 5 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 38. (0.00000) RY*( 7)Li 5 s( 0.00%)p 1.00( 7.19%)d12.92( 92.81%) 39. (0.00000) RY*( 8)Li 5 s( 0.00%)p 1.00( 7.26%)d12.78( 92.74%) 40. (0.00000) RY*( 9)Li 5 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 41. (0.00000) RY*(10)Li 5 s( 1.70%)p 0.70( 1.19%)d57.02( 97.11%) 42. (0.00042) BD*( 1) C 1 - H 2 ( 39.35%) 0.6273* C 1 s( 27.61%)p 2.62( 72.33%)d 0.00( 0.06%) 0.0000 -0.5253 -0.0145 0.0000 0.0000 0.0000 -0.8155 -0.0317 -0.2385 -0.0163 0.0000 0.0000 -0.0184 0.0149 0.0037 ( 60.65%) -0.7788* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0002 0.0000 0.0185 0.0090 43. (0.00042) BD*( 1) C 1 - H 3 ( 39.35%) 0.6273* C 1 s( 27.61%)p 2.62( 72.33%)d 0.00( 0.06%) 0.0000 -0.5253 -0.0145 0.0000 0.7063 0.0275 0.4078 0.0159 -0.2385 -0.0163 -0.0129 0.0159 0.0092 -0.0075 0.0037 ( 60.65%) -0.7788* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0002 -0.0160 -0.0092 0.0090 44. (0.00042) BD*( 1) C 1 - H 4 ( 39.35%) 0.6273* C 1 s( 27.61%)p 2.62( 72.33%)d 0.00( 0.06%) 0.0000 -0.5253 -0.0145 0.0000 -0.7063 -0.0275 0.4078 0.0159 -0.2385 -0.0163 0.0129 -0.0159 0.0092 -0.0075 0.0037 ( 60.65%) -0.7788* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0002 0.0160 -0.0092 0.0090 45. (0.00017) BD*( 1) C 1 -Li 5 ( 12.10%) 0.3478* C 1 s( 17.05%)p 4.86( 82.95%)d 0.00( 0.00%) 0.0001 0.4113 -0.0366 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9082 0.0682 0.0000 0.0000 0.0000 0.0000 -0.0009 ( 87.90%) -0.9376*Li 5 s( 93.83%)p 0.07( 6.16%)d 0.00( 0.01%) 0.0001 0.9687 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.2459 -0.0336 0.0000 0.0000 0.0000 0.0000 -0.0078 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 67.5 90.0 73.3 90.0 5.7 -- -- -- 2. BD ( 1) C 1 - H 3 67.5 210.0 73.3 210.0 5.7 -- -- -- 3. BD ( 1) C 1 - H 4 67.5 330.0 73.3 330.0 5.7 -- -- -- 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 5. CR ( 1) C 1 / 9. LP*( 3)Li 5 0.61 10.21 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH3Li) 1. BD ( 1) C 1 - H 2 1.99749 -0.42912 2. BD ( 1) C 1 - H 3 1.99749 -0.42912 3. BD ( 1) C 1 - H 4 1.99749 -0.42912 4. BD ( 1) C 1 -Li 5 1.99861 -0.21387 5. CR ( 1) C 1 1.99961 -9.96707 9(v) 6. CR ( 1)Li 5 1.99928 -1.96444 7. LP*( 1)Li 5 0.00194 0.07583 8. LP*( 2)Li 5 0.00194 0.07583 9. LP*( 3)Li 5 0.00165 0.24578 10. RY*( 1) C 1 0.00008 0.88009 11. RY*( 2) C 1 0.00000 4.21279 12. RY*( 3) C 1 0.00000 0.68443 13. RY*( 4) C 1 0.00000 0.68443 14. RY*( 5) C 1 0.00000 1.17996 15. RY*( 6) C 1 0.00000 2.41175 16. RY*( 7) C 1 0.00000 2.25311 17. RY*( 8) C 1 0.00000 2.25288 18. RY*( 9) C 1 0.00000 2.41198 19. RY*( 10) C 1 0.00000 2.06217 20. RY*( 1) H 2 0.00058 0.77167 21. RY*( 2) H 2 0.00018 2.29377 22. RY*( 3) H 2 0.00011 2.36591 23. RY*( 4) H 2 0.00000 3.05087 24. RY*( 1) H 3 0.00058 0.77167 25. RY*( 2) H 3 0.00018 2.29377 26. RY*( 3) H 3 0.00011 2.36591 27. RY*( 4) H 3 0.00000 3.05087 28. RY*( 1) H 4 0.00058 0.77167 29. RY*( 2) H 4 0.00018 2.29377 30. RY*( 3) H 4 0.00011 2.36591 31. RY*( 4) H 4 0.00000 3.05087 32. RY*( 1)Li 5 0.00038 0.26523 33. RY*( 2)Li 5 0.00000 0.15503 34. RY*( 3)Li 5 0.00000 0.15503 35. RY*( 4)Li 5 0.00000 0.94413 36. RY*( 5)Li 5 0.00000 0.35314 37. RY*( 6)Li 5 0.00000 0.47955 38. RY*( 7)Li 5 0.00000 0.59075 39. RY*( 8)Li 5 0.00000 0.58969 40. RY*( 9)Li 5 0.00000 0.48062 41. RY*( 10)Li 5 0.00000 0.91753 42. BD*( 1) C 1 - H 2 0.00042 0.51110 43. BD*( 1) C 1 - H 3 0.00042 0.51110 44. BD*( 1) C 1 - H 4 0.00042 0.51110 45. BD*( 1) C 1 -Li 5 0.00017 0.11406 ------------------------------- Total Lewis 11.98997 ( 99.9164%) Valence non-Lewis 0.00694 ( 0.0578%) Rydberg non-Lewis 0.00309 ( 0.0258%) ------------------------------- Total unit 1 12.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0472 -0.0183 -0.0011 12.3665 12.4655 37.4715 Low frequencies --- 486.5049 486.5078 641.0455 Diagonal vibrational polarizability: 24.9648672 24.9668433 2.0824595 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E E A1 Frequencies -- 486.5040 486.5070 641.0455 Red. masses -- 1.2237 1.2237 5.8038 Frc consts -- 0.1706 0.1707 1.4052 IR Inten -- 217.5153 217.5006 15.0460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.12 0.00 0.00 0.00 0.00 0.36 2 1 0.00 -0.21 0.74 -0.25 0.00 0.00 0.00 0.01 0.32 3 1 0.02 -0.24 -0.37 -0.22 0.02 -0.64 -0.01 0.00 0.32 4 1 -0.02 -0.24 -0.37 -0.22 -0.02 0.64 0.01 0.00 0.32 5 3 0.00 -0.10 0.00 -0.10 0.00 0.00 0.00 0.00 -0.75 4 5 6 A1 E E Frequencies -- 1116.8835 1471.4068 1471.4071 Red. masses -- 1.1875 1.0616 1.0616 Frc consts -- 0.8727 1.3541 1.3541 IR Inten -- 40.5090 9.2551 9.2558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 0.22 -0.53 0.74 0.00 0.00 0.00 0.16 -0.29 3 1 -0.19 -0.11 -0.53 0.06 -0.39 -0.25 0.39 -0.52 0.15 4 1 0.19 -0.11 -0.53 0.06 0.39 0.25 -0.39 -0.52 0.15 5 3 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 7 8 9 A1 E E Frequencies -- 2981.9376 3052.9041 3052.9041 Red. masses -- 1.0320 1.0970 1.0970 Frc consts -- 5.4064 6.0238 6.0238 IR Inten -- 73.7582 41.6751 41.6716 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.09 0.00 0.00 0.00 0.09 0.00 2 1 0.00 0.55 0.19 0.03 0.00 0.00 0.00 -0.75 -0.31 3 1 -0.47 -0.27 0.19 -0.56 -0.34 0.27 -0.34 -0.17 0.16 4 1 0.47 -0.27 0.19 -0.56 0.34 -0.27 0.34 -0.17 0.16 5 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 3 and mass 7.01600 Molecular mass: 22.03948 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.16022 79.77112 79.77112 X 0.00000 0.87352 -0.48679 Y 0.00000 0.48679 0.87352 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 7.76094 1.08578 1.08578 Rotational constants (GHZ): 161.71196 22.62399 22.62399 Zero-point vibrational energy 88293.4 (Joules/Mol) 21.10262 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 699.97 699.97 922.32 1606.94 2117.02 (Kelvin) 2117.02 4290.34 4392.44 4392.44 Zero-point correction= 0.033629 (Hartree/Particle) Thermal correction to Energy= 0.037103 Thermal correction to Enthalpy= 0.038048 Thermal correction to Gibbs Free Energy= 0.012493 Sum of electronic and zero-point Energies= -47.372534 Sum of electronic and thermal Energies= -47.369060 Sum of electronic and thermal Enthalpies= -47.368115 Sum of electronic and thermal Free Energies= -47.393670 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.283 9.900 53.784 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.210 Rotational 0.889 2.981 16.719 Vibrational 21.505 3.938 1.854 Vibration 1 0.843 1.280 0.693 Vibration 2 0.843 1.280 0.693 Q Log10(Q) Ln(Q) Total Bot 0.179257D-05 -5.746524 -13.231861 Total V=0 0.526972D+10 9.721788 22.385243 Vib (Bot) 0.438340D-15 -15.358189 -35.363536 Vib (Bot) 1 0.341849D+00 -0.466165 -1.073385 Vib (Bot) 2 0.341846D+00 -0.466169 -1.073394 Vib (V=0) 0.128861D+01 0.110123 0.253568 Vib (V=0) 1 0.110569D+01 0.043634 0.100470 Vib (V=0) 2 0.110569D+01 0.043633 0.100468 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.406684D+07 6.609257 15.218377 Rotational 0.100556D+04 3.002407 6.913298 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000114730 2 1 0.000000000 -0.000102588 -0.000043796 3 1 0.000088844 0.000051294 -0.000043796 4 1 -0.000088844 0.000051294 -0.000043796 5 3 0.000000000 0.000000000 0.000016658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114730 RMS 0.000058176 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111538 RMS 0.000051828 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.32568 R2 0.00186 0.32568 R3 0.00186 0.00186 0.32568 R4 0.00276 0.00276 0.00276 0.07448 A1 0.00425 0.00425 -0.00060 -0.00213 0.01654 A2 0.00692 0.00076 0.00751 -0.00410 -0.00689 A3 -0.00001 -0.00458 -0.00548 0.00272 -0.00789 A4 0.00076 0.00692 0.00751 -0.00410 -0.00689 A5 -0.00458 -0.00001 -0.00548 0.00272 -0.00789 A6 -0.00622 -0.00622 -0.00210 0.00393 0.01328 D1 0.00820 0.00820 0.00595 -0.00604 0.01263 D2 -0.00223 -0.00223 0.00863 -0.00113 -0.01017 D3 0.00452 -0.00675 0.00431 -0.00056 -0.00508 D4 0.00675 -0.00452 -0.00431 0.00056 0.00508 A2 A3 A4 A5 A6 A2 0.03356 A3 -0.01627 0.02755 A4 -0.00150 0.01388 0.03356 A5 0.01388 -0.01233 -0.01627 0.02755 A6 -0.02040 -0.00592 -0.02040 -0.00592 0.03675 D1 0.00635 -0.00998 0.00635 -0.00998 -0.00298 D2 0.01066 -0.00067 0.01066 -0.00067 -0.00876 D3 0.01728 -0.00562 -0.00662 0.00495 -0.00438 D4 0.00662 -0.00495 -0.01728 0.00562 0.00438 D1 D2 D3 D4 D1 0.01990 D2 -0.00209 0.01416 D3 -0.00105 0.00708 0.01526 D4 0.00105 -0.00708 0.00818 0.01526 ITU= 0 Eigenvalues --- 0.01911 0.01942 0.03952 0.07227 0.07832 Eigenvalues --- 0.08286 0.32443 0.32446 0.33121 Angle between quadratic step and forces= 26.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016240 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.01D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07929 -0.00011 0.00000 -0.00035 -0.00035 2.07894 R2 2.07929 -0.00011 0.00000 -0.00035 -0.00035 2.07894 R3 2.07929 -0.00011 0.00000 -0.00035 -0.00035 2.07894 R4 3.73788 -0.00002 0.00000 -0.00015 -0.00015 3.73773 A1 1.85526 0.00000 0.00000 0.00010 0.00010 1.85536 A2 1.85526 0.00000 0.00000 0.00010 0.00010 1.85536 A3 1.96320 0.00000 0.00000 -0.00009 -0.00009 1.96311 A4 1.85526 0.00000 0.00000 0.00010 0.00010 1.85536 A5 1.96320 0.00000 0.00000 -0.00009 -0.00009 1.96311 A6 1.96320 0.00000 0.00000 -0.00009 -0.00009 1.96311 D1 1.97157 0.00000 0.00000 0.00019 0.00019 1.97176 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D4 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000296 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-5.985855D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1003 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1003 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.1003 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.978 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.2986 -DE/DX = 0.0 ! ! A2 A(2,1,4) 106.2986 -DE/DX = 0.0 ! ! A3 A(2,1,5) 112.4831 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.2986 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.4831 -DE/DX = 0.0 ! ! A6 A(4,1,5) 112.4831 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 112.9627 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-144|Freq|RB3LYP|6-31G(d,p)|C1H3Li1|JHT114|2 5-Feb-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||Title Card Required||0,1|C,0.,-0.0000000008,0.36797471 93|H,-0.0000000058,1.0166801147,0.7887454372|H,-0.8804708047,-0.508340 0636,0.7887454372|H,0.8804708105,-0.5083400536,0.7887454372|Li,0.,-0.0 000000008,-1.6100244324||Version=EM64W-G09RevD.01|State=1-A1|HF=-47.40 6163|RMSD=2.580e-010|RMSF=5.818e-005|ZeroPoint=0.0336292|Thermal=0.037 1034|Dipole=0.,0.,-1.9747716|DipoleDeriv=-0.632088,0.,0.,0.,-0.6321392 ,0.0000424,0.,-0.0000708,0.217191,-0.0038732,0.,0.,0.,-0.0915903,-0.10 69944,0.,-0.3598692,-0.1671047,-0.0696685,-0.0379861,0.0926507,-0.0379 871,-0.0258071,0.0534957,0.3116571,0.1799457,-0.1671186,-0.0696685,0.0 379861,-0.0926507,0.0379871,-0.0258071,0.0534957,-0.3116571,0.1799457, -0.1671186,0.7753133,0.,0.,0.,0.7753532,-0.0000364,0.,0.0000265,0.2841 786|Polar=31.019849,0.,31.0215653,0.,-0.0020822,45.4049695|PG=C03V [C3 (Li1C1),3SGV(H1)]|NImag=0||0.44410987,0.,0.44410917,0.,-0.00000131,0.2 4587162,-0.04141379,0.,0.,0.04397516,0.,-0.25412338,-0.08685237,0.,0.2 8649751,0.,-0.12122634,-0.06325432,0.,0.10106347,0.06603116,-0.2009460 2,-0.09210592,0.07521671,-0.00082357,0.00024945,0.00039500,0.22586692, -0.09210599,-0.09459128,0.04342624,-0.02583364,-0.01559461,0.01307631, 0.10501526,0.10460575,0.10498500,0.06061336,-0.06325380,-0.01112692,-0 .00688024,0.00167292,-0.08752353,-0.05053173,0.06603116,-0.20094603,0. 09210592,-0.07521671,-0.00082357,-0.00024945,-0.00039500,-0.02298013,0 .01304155,-0.01152192,0.22586692,0.09210599,-0.09459128,0.04342624,0.0 2583364,-0.01559461,0.01307631,-0.01304155,0.00656195,-0.00619607,-0.1 0501525,0.10460575,-0.10498500,0.06061336,-0.06325380,0.01112692,-0.00 688024,0.00167292,0.01152192,-0.00619607,0.00167292,0.08752353,-0.0505 3173,0.06603116,-0.00080394,0.,0.,-0.00091415,0.,0.,-0.00111717,-0.000 11721,0.00518723,-0.00111717,0.00011721,-0.00518723,0.00395224,0.,-0.0 0080304,0.00000109,0.,-0.00118498,-0.00598967,-0.00011730,-0.00098179, 0.00299463,0.00011730,-0.00098179,0.00299463,0.,0.00395145,0.,0.000000 54,-0.05611074,0.,-0.00045043,-0.00612268,0.00038990,0.00022514,-0.006 12285,-0.00038990,0.00022514,-0.00612285,0.,-0.00000026,0.07447944||0. ,0.,-0.00011473,0.,0.00010259,0.00004380,-0.00008884,-0.00005129,0.000 04380,0.00008884,-0.00005129,0.00004380,0.,0.,-0.00001666|||@ THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 25 17:23:24 2016.