Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/rzepa/run/74990/Gau-23424.inp -scrdir=/home/rzepa/run/74990/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 23425. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=19800MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4086763.cx1b/rwf ------------------------------------ # wB97XD/6-311G(d,p) NMR IOp(1/20=1) ------------------------------------ 1/20=1,38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,74=-58/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; -------------------------------------------- ELF basins. Edit atom types for core/valence -------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Li 0.2871 -1.4615 3.1979 Li 2.5782 2.2678 -0.0019 Li -2.7297 2.1137 0.4161 C 4.0828 -0.0246 2.9892 C 3.6183 -0.6064 5.8089 C 5.9208 -0.4081 7.5679 C 8.0002 -2.3155 6.963 C 0.2716 -5.013 0.9681 C 2.168 6.5641 -0.6189 C 1.8475 9.4376 -0.6657 C 4.3297 10.8793 -0.3198 C -3.5843 -0.3297 3.5691 C -5.5378 1.8222 3.7254 C -7.4679 1.6016 5.8689 C -9.3456 3.7918 5.9457 Li -2.5782 -2.2678 0.0019 Li 2.7297 -2.1137 -0.4161 Li -0.2858 1.462 -3.1929 C -0.2716 5.013 -0.9681 C 3.5843 0.3297 -3.5691 C -4.0825 0.0246 -2.9889 C -2.168 -6.5641 0.6189 C -3.6183 0.6064 -5.8089 C 5.5378 -1.8222 -3.7254 C -1.8475 -9.4376 0.6657 C -5.9208 0.4081 -7.5679 C 7.4679 -1.6016 -5.8689 C -4.3297 -10.8793 0.3198 C -8.0002 2.3155 -6.963 C 9.3456 -3.7918 -5.9457 H 5.0333 1.8826 2.9577 H 5.6298 -1.3207 2.3278 H 2.1165 0.6917 6.5611 H 2.8557 -2.584 6.0475 H 5.2864 -0.6829 9.5706 H 6.6983 1.5572 7.4395 H 9.6072 -2.1412 8.3165 H 7.2599 -4.2893 7.082 H 8.7604 -2.0259 5.0224 H 1.07 -5.5554 2.8699 H 1.6868 -5.8573 -0.3839 H 3.1179 6.071 1.2215 H 3.5673 6.0456 -2.1344 H 0.9471 9.9833 -2.4967 H 0.4827 9.9895 0.8587 H 4.0261 12.9656 -0.3977 H 5.7082 10.3695 -1.8397 H 5.2217 10.4197 1.5378 H -2.6793 -0.4168 5.4983 H -4.6931 -2.1452 3.4965 H -4.5567 3.695 3.9344 H -6.6374 1.9437 1.9049 H -6.4203 1.4876 7.7043 H -8.5019 -0.2325 5.6599 H -8.3512 5.6343 6.24 H -10.4206 3.9312 4.1315 H -10.7465 3.5604 7.5085 H -1.07 5.5554 -2.8699 H -1.6868 5.8573 0.3839 H 2.6793 0.4168 -5.4983 H 4.6931 2.1452 -3.4965 H -5.0333 -1.8826 -2.9577 H -5.6298 1.3207 -2.3278 H -3.1179 -6.071 -1.2215 H -3.5673 -6.0456 2.1344 H -2.1165 -0.6917 -6.5611 H -2.8557 2.584 -6.0475 H 4.5567 -3.695 -3.9344 H 6.6374 -1.9437 -1.9049 H -0.9471 -9.9833 2.4967 H -0.4827 -9.9895 -0.8587 H -5.2864 0.6829 -9.5706 H -6.6983 -1.5572 -7.4395 H 6.4203 -1.4876 -7.7043 H 8.5019 0.2325 -5.6599 H -4.0261 -12.9656 0.3977 H -5.7082 -10.3695 1.8397 H -5.2217 -10.4197 -1.5378 H -9.6072 2.1412 -8.3165 H -7.2599 4.2893 -7.082 H -8.7604 2.0259 -5.0224 H 8.3512 -5.6343 -6.24 H 10.4206 -3.9312 -4.1315 H 10.7465 -3.5604 -7.5085 Bq 2.4981 -0.1122 1.9512 Bq 0.0135 -3.1619 0.7283 Bq -2.3402 -0.1165 2.1557 Bq 2.3402 0.1165 -2.1557 Bq -0.0135 3.1619 -0.7283 Bq 3.0962 10.1475 -0.4908 Bq -2.4981 0.1122 -1.9512 Bq -8.4031 2.7022 5.8978 Bq 3.8838 -0.328 4.4577 Bq 4.793 -0.5211 6.6579 Bq 6.9502 -1.365 7.2451 Bq -0.9728 -5.8487 0.7835 Bq 2.0134 8.0008 -0.6398 Bq 0.9728 5.8487 -0.7835 Bq -4.6099 0.772 3.6789 Bq -6.5044 1.7177 4.7954 Bq 4.6099 -0.772 -3.6789 Bq -3.8838 0.328 -4.4577 Bq -2.0134 -8.0008 0.6398 Bq -4.793 0.5211 -6.6579 Bq 6.5044 -1.7177 -4.7954 Bq -3.0962 -10.1475 0.4908 Bq -6.9502 1.365 -7.2451 Bq 8.4031 -2.7022 -5.8978 Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry C24H54Li6 Framework group C1[X(C24H54Li6)] NUMDOF-- NAT= 84 NAtoms= 108 Deg. of freedom 0 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 3 0 0.151927 -0.773392 1.692256 2 3 0 1.364325 1.200068 -0.001005 3 3 0 -1.444495 1.118522 0.220191 4 6 0 2.160525 -0.013018 1.581817 5 6 0 1.914722 -0.320893 3.073937 6 6 0 3.133152 -0.215957 4.004760 7 6 0 4.233524 -1.225310 3.684661 8 6 0 0.143725 -2.652765 0.512296 9 6 0 1.147256 3.473572 -0.327508 10 6 0 0.977655 4.994163 -0.352273 11 6 0 2.291179 5.757078 -0.169231 12 6 0 -1.896730 -0.174470 1.888686 13 6 0 -2.930478 0.964267 1.971397 14 6 0 -3.951842 0.847530 3.105688 15 6 0 -4.945479 2.006534 3.146329 16 3 0 -1.364325 -1.200068 0.001005 17 3 0 1.444495 -1.118522 -0.220191 18 3 0 -0.151239 0.773657 -1.689610 19 6 0 -0.143725 2.652765 -0.512296 20 6 0 1.896730 0.174470 -1.888686 21 6 0 -2.160366 0.013018 -1.581658 22 6 0 -1.147256 -3.473572 0.327508 23 6 0 -1.914722 0.320893 -3.073937 24 6 0 2.930478 -0.964267 -1.971397 25 6 0 -0.977655 -4.994163 0.352273 26 6 0 -3.133152 0.215957 -4.004760 27 6 0 3.951842 -0.847530 -3.105688 28 6 0 -2.291179 -5.757078 0.169231 29 6 0 -4.233524 1.225310 -3.684661 30 6 0 4.945479 -2.006534 -3.146329 31 1 0 2.663508 0.996229 1.565147 32 1 0 2.979162 -0.698884 1.231819 33 1 0 1.120004 0.366032 3.471985 34 1 0 1.511171 -1.367394 3.200199 35 1 0 2.797442 -0.361375 5.064543 36 1 0 3.544588 0.824035 3.936814 37 1 0 5.083911 -1.133074 4.400902 38 1 0 3.841774 -2.269800 3.747633 39 1 0 4.635804 -1.072060 2.657740 40 1 0 0.566220 -2.939791 1.518686 41 1 0 0.892616 -3.099550 -0.203151 42 1 0 1.649922 3.212635 0.646390 43 1 0 1.887734 3.199194 -1.129476 44 1 0 0.501184 5.282935 -1.321197 45 1 0 0.255434 5.286216 0.454404 46 1 0 2.130520 6.861100 -0.210454 47 1 0 3.020649 5.487303 -0.973527 48 1 0 2.763205 5.513868 0.813769 49 1 0 -1.417824 -0.220561 2.909575 50 1 0 -2.483482 -1.135191 1.850268 51 1 0 -2.411302 1.955310 2.081995 52 1 0 -3.512361 1.028562 1.008030 53 1 0 -3.397476 0.787204 4.076940 54 1 0 -4.499012 -0.123034 2.995090 55 1 0 -4.419265 2.981543 3.302066 56 1 0 -5.514344 2.080301 2.186296 57 1 0 -5.686803 1.884083 3.973327 58 1 0 -0.566220 2.939791 -1.518686 59 1 0 -0.892616 3.099550 0.203151 60 1 0 1.417824 0.220561 -2.909575 61 1 0 2.483482 1.135191 -1.850268 62 1 0 -2.663508 -0.996229 -1.565147 63 1 0 -2.979162 0.698884 -1.231819 64 1 0 -1.649922 -3.212635 -0.646390 65 1 0 -1.887734 -3.199194 1.129476 66 1 0 -1.120004 -0.366032 -3.471985 67 1 0 -1.511171 1.367394 -3.200199 68 1 0 2.411302 -1.955310 -2.081995 69 1 0 3.512361 -1.028562 -1.008030 70 1 0 -0.501184 -5.282935 1.321197 71 1 0 -0.255434 -5.286216 -0.454404 72 1 0 -2.797442 0.361375 -5.064543 73 1 0 -3.544588 -0.824035 -3.936814 74 1 0 3.397476 -0.787204 -4.076940 75 1 0 4.499012 0.123034 -2.995090 76 1 0 -2.130520 -6.861100 0.210454 77 1 0 -3.020649 -5.487303 0.973527 78 1 0 -2.763205 -5.513868 -0.813769 79 1 0 -5.083911 1.133074 -4.400902 80 1 0 -3.841774 2.269800 -3.747633 81 1 0 -4.635804 1.072060 -2.657740 82 1 0 4.419265 -2.981543 -3.302066 83 1 0 5.514344 -2.080301 -2.186296 84 1 0 5.686803 -1.884083 -3.973327 85 0 0 1.321938 -0.059374 1.032531 86 0 0 0.007144 -1.673205 0.385400 87 0 0 -1.238381 -0.061649 1.140747 88 0 0 1.238381 0.061649 -1.140747 89 0 0 -0.007144 1.673205 -0.385400 90 0 0 1.638438 5.369826 -0.259720 91 0 0 -1.321938 0.059374 -1.032531 92 0 0 -4.446729 1.429943 3.120981 93 0 0 2.055218 -0.173570 2.358913 94 0 0 2.536346 -0.275754 3.523209 95 0 0 3.677887 -0.722327 3.833942 96 0 0 -0.514784 -3.094999 0.414610 97 0 0 1.065445 4.233841 -0.338568 98 0 0 0.514784 3.094999 -0.414610 99 0 0 -2.439454 0.408525 1.946790 100 0 0 -3.441980 0.908968 2.537616 101 0 0 2.439454 -0.408525 -1.946790 102 0 0 -2.055218 0.173570 -2.358913 103 0 0 -1.065445 -4.233841 0.338568 104 0 0 -2.536346 0.275754 -3.523209 105 0 0 3.441980 -0.908968 -2.537616 106 0 0 -1.638438 -5.369826 0.259720 107 0 0 -3.677887 0.722327 -3.833942 108 0 0 4.446729 -1.429943 -3.120981 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1090626 0.1014389 0.0925003 Standard basis: 6-311G(d,p) (5D, 7F) Warning: center 85 has no basis functions! Warning: center 86 has no basis functions! Warning: center 87 has no basis functions! Warning: center 88 has no basis functions! Warning: center 89 has no basis functions! Warning: center 90 has no basis functions! Warning: center 91 has no basis functions! Warning: center 92 has no basis functions! Warning: center 93 has no basis functions! Warning: center 94 has no basis functions! Warning: center 95 has no basis functions! Warning: center 96 has no basis functions! Warning: center 97 has no basis functions! Warning: center 98 has no basis functions! Warning: center 99 has no basis functions! Warning: center 100 has no basis functions! Warning: center 101 has no basis functions! Warning: center 102 has no basis functions! Warning: center 103 has no basis functions! Warning: center 104 has no basis functions! Warning: center 105 has no basis functions! Warning: center 106 has no basis functions! Warning: center 107 has no basis functions! Warning: center 108 has no basis functions! Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 864 basis functions, 1392 primitive gaussians, 894 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2550.5519983103 Hartrees. NAtoms= 108 NActive= 108 NUniq= 108 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6DC6: No C6 coefficient available for IA= 0 R6DC6: No C6 coefficient available for IA= 0 R6DC6: No C6 coefficient available for IA= 0 R6DC6: No C6 coefficient available for IA= 0 R6DC6: No C6 coefficient available for IA= 0 R6DC6: No C6 coefficient available for IA= 0 R6DC6: No C6 coefficient available for IA= 0 R6DC6: No C6 coefficient available for IA= 0 R6DC6: No C6 coefficient available for IA= 0 R6DC6: No C6 coefficient available for IA= 0 R6DC6: No C6 coefficient available for IA= 0 R6DC6: No C6 coefficient available for IA= 0 R6DC6: No C6 coefficient available for IA= 0 R6DC6: No C6 coefficient available for IA= 0 R6DC6: No C6 coefficient available for IA= 0 R6DC6: No C6 coefficient available for IA= 0 R6DC6: No C6 coefficient available for IA= 0 R6DC6: No C6 coefficient available for IA= 0 R6DC6: No C6 coefficient available for IA= 0 R6DC6: No C6 coefficient available for IA= 0 R6DC6: No C6 coefficient available for IA= 0 R6DC6: No C6 coefficient available for IA= 0 R6DC6: No C6 coefficient available for IA= 0 R6DC6: No C6 coefficient available for IA= 0 Nuclear repulsion after empirical dispersion term = 2550.4100799606 Hartrees. One-electron integrals computed using PRISM. NBasis= 864 RedAO= T NBF= 864 NBsUse= 864 1.00D-06 NBFU= 864 Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 2.44D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F DSYEVD returned Info= 655669 IAlg= 4 N= 864 NDim= 864 NE2= 3000079 trying DSYEV. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -992.349230798 A.U. after 12 cycles Convg = 0.7559D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 864 NBasis= 864 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 864 NOA= 108 NOB= 108 NVA= 756 NVB= 756 **** Warning!!: The largest alpha MO coefficient is 0.50797737D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 6100 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 7 NGrid= 108. Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 2.72D-12 3.33D-08 XBig12= 8.64D+01 1.14D+00. AX will form 3 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 1 Test12= 2.72D-12 3.33D-08 XBig12= 7.15D-01 1.09D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 2 Test12= 2.72D-12 3.33D-08 XBig12= 5.79D-03 1.14D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 3 Test12= 2.72D-12 3.33D-08 XBig12= 5.45D-05 1.36D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 4 Test12= 2.72D-12 3.33D-08 XBig12= 9.19D-07 2.46D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 5 Test12= 2.72D-12 3.33D-08 XBig12= 1.44D-08 2.73D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 6 Test12= 2.72D-12 3.33D-08 XBig12= 1.71D-10 2.43D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 7 Test12= 2.72D-12 3.33D-08 XBig12= 2.40D-12 2.61D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 24 with in-core refinement. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 Li Isotropic = 89.6998 Anisotropy = 9.4853 XX= 95.7759 YX= -0.1925 ZX= 1.3607 XY= -2.0276 YY= 87.0008 ZY= 3.2559 XZ= 1.3473 YZ= 2.8080 ZZ= 86.3225 Eigenvalues: 83.3642 89.7117 96.0233 2 Li Isotropic = 89.1914 Anisotropy = 9.5299 XX= 85.3656 YX= -3.0493 ZX= 0.8617 XY= -3.7069 YY= 91.6044 ZY= -2.4145 XZ= 3.0533 YZ= -3.4603 ZZ= 90.6041 Eigenvalues: 83.8179 88.2116 95.5446 3 Li Isotropic = 89.6950 Anisotropy = 9.1525 XX= 88.6180 YX= 5.5998 ZX= -3.8820 XY= 4.0587 YY= 89.6178 ZY= -1.7179 XZ= -2.4368 YZ= -0.4881 ZZ= 90.8493 Eigenvalues: 83.8430 89.4453 95.7967 4 C Isotropic = 177.9609 Anisotropy = 28.1169 XX= 161.9028 YX= 14.0446 ZX= 0.0462 XY= 11.4818 YY= 183.9030 ZY= -10.7029 XZ= -2.2049 YZ= -5.2157 ZZ= 188.0768 Eigenvalues: 155.8745 181.3026 196.7055 5 C Isotropic = 152.3941 Anisotropy = 16.3906 XX= 155.2438 YX= -1.8765 ZX= 3.8687 XY= 1.4329 YY= 144.8417 ZY= -1.5348 XZ= 9.5242 YZ= -5.1482 ZZ= 157.0969 Eigenvalues: 143.7456 150.1156 163.3212 6 C Isotropic = 153.1262 Anisotropy = 24.7791 XX= 152.0954 YX= 3.5781 ZX= 19.1606 XY= 3.5071 YY= 148.0931 ZY= -5.3317 XZ= 7.9293 YZ= 0.2475 ZZ= 159.1899 Eigenvalues: 139.4450 150.2879 169.6455 7 C Isotropic = 171.5960 Anisotropy = 19.5858 XX= 176.0015 YX= -4.4192 ZX= 4.3778 XY= -5.6533 YY= 181.4413 ZY= 4.5214 XZ= 0.3927 YZ= 3.7204 ZZ= 157.3451 Eigenvalues: 156.1297 174.0050 184.6531 8 C Isotropic = 174.6780 Anisotropy = 34.4753 XX= 185.7748 YX= 16.0397 ZX= 0.5567 XY= 15.9632 YY= 175.2396 ZY= 8.6022 XZ= -0.1863 YZ= 1.9507 ZZ= 163.0196 Eigenvalues: 159.0119 167.3606 197.6615 9 C Isotropic = 149.9778 Anisotropy = 30.4661 XX= 150.2320 YX= 3.9938 ZX= 3.3604 XY= 15.8535 YY= 165.3026 ZY= 0.0684 XZ= 2.4887 YZ= 0.3193 ZZ= 134.3989 Eigenvalues: 133.7824 145.8626 170.2885 10 C Isotropic = 148.2182 Anisotropy = 36.2480 XX= 146.1995 YX= 1.7938 ZX= 1.9378 XY= 14.3379 YY= 169.8610 ZY= 1.5816 XZ= 1.0549 YZ= 0.0687 ZZ= 128.5941 Eigenvalues: 128.4672 143.8038 172.3835 11 C Isotropic = 167.5454 Anisotropy = 27.4608 XX= 175.5876 YX= 15.0816 ZX= 2.4393 XY= 8.8295 YY= 171.2435 ZY= 1.1303 XZ= 2.4686 YZ= 2.1347 ZZ= 155.8051 Eigenvalues: 155.5018 161.2818 185.8526 12 C Isotropic = 172.2715 Anisotropy = 32.3993 XX= 175.6095 YX= -17.2519 ZX= -5.4435 XY= -15.2088 YY= 177.6223 ZY= 3.8066 XZ= -1.1543 YZ= 5.0462 ZZ= 163.5826 Eigenvalues: 160.1946 162.7488 193.8710 13 C Isotropic = 149.8773 Anisotropy = 31.2970 XX= 155.9783 YX= -15.2661 ZX= -10.2288 XY= -8.6502 YY= 147.2242 ZY= -1.7477 XZ= -17.2250 YZ= 4.7898 ZZ= 146.4293 Eigenvalues: 133.5026 145.3873 170.7420 14 C Isotropic = 148.0728 Anisotropy = 36.6072 XX= 155.4494 YX= -14.5785 ZX= -14.9097 XY= -6.6571 YY= 141.6393 ZY= -3.8872 XZ= -21.8531 YZ= 4.0584 ZZ= 147.1297 Eigenvalues: 128.6404 143.1004 172.4776 15 C Isotropic = 167.5703 Anisotropy = 27.7308 XX= 171.7823 YX= -11.8392 ZX= -6.5332 XY= -16.0149 YY= 171.1105 ZY= 3.0672 XZ= -3.1008 YZ= -0.8962 ZZ= 159.8181 Eigenvalues: 155.6440 161.0094 186.0575 16 Li Isotropic = 89.1951 Anisotropy = 9.5321 XX= 85.3696 YX= -3.0494 ZX= 0.8625 XY= -3.7055 YY= 91.6086 ZY= -2.4149 XZ= 3.0516 YZ= -3.4646 ZZ= 90.6071 Eigenvalues: 83.8226 88.2129 95.5498 17 Li Isotropic = 89.6977 Anisotropy = 9.1575 XX= 88.6214 YX= 5.6014 ZX= -3.8848 XY= 4.0592 YY= 89.6205 ZY= -1.7189 XZ= -2.4364 YZ= -0.4927 ZZ= 90.8513 Eigenvalues: 83.8455 89.4449 95.8027 18 Li Isotropic = 89.6826 Anisotropy = 9.4633 XX= 95.7452 YX= -0.1971 ZX= 1.3522 XY= -2.0294 YY= 87.0025 ZY= 3.2700 XZ= 1.3392 YZ= 2.8167 ZZ= 86.3000 Eigenvalues: 83.3422 89.7142 95.9914 19 C Isotropic = 174.6654 Anisotropy = 34.4309 XX= 185.7182 YX= 16.0285 ZX= 0.5726 XY= 15.9526 YY= 175.2469 ZY= 8.5976 XZ= -0.1734 YZ= 1.9464 ZZ= 163.0313 Eigenvalues: 159.0296 167.3473 197.6194 20 C Isotropic = 172.2672 Anisotropy = 32.3832 XX= 175.6136 YX= -17.2434 ZX= -5.4500 XY= -15.2008 YY= 177.6058 ZY= 3.8031 XZ= -1.1602 YZ= 5.0351 ZZ= 163.5820 Eigenvalues: 160.2009 162.7446 193.8560 21 C Isotropic = 177.9347 Anisotropy = 28.1184 XX= 161.8859 YX= 14.0505 ZX= 0.0582 XY= 11.4863 YY= 183.8619 ZY= -10.7076 XZ= -2.1928 YZ= -5.2269 ZZ= 188.0562 Eigenvalues: 155.8469 181.2769 196.6803 22 C Isotropic = 149.9740 Anisotropy = 30.4708 XX= 150.2310 YX= 3.9982 ZX= 3.3565 XY= 15.8573 YY= 165.2980 ZY= 0.0704 XZ= 2.4870 YZ= 0.3174 ZZ= 134.3930 Eigenvalues: 133.7777 145.8564 170.2878 23 C Isotropic = 152.3993 Anisotropy = 16.3708 XX= 155.2697 YX= -1.8704 ZX= 3.8621 XY= 1.4274 YY= 144.8491 ZY= -1.5351 XZ= 9.5142 YZ= -5.1449 ZZ= 157.0791 Eigenvalues: 143.7527 150.1321 163.3131 24 C Isotropic = 149.8791 Anisotropy = 31.2937 XX= 155.9809 YX= -15.2651 ZX= -10.2294 XY= -8.6490 YY= 147.2219 ZY= -1.7508 XZ= -17.2234 YZ= 4.7848 ZZ= 146.4345 Eigenvalues: 133.5036 145.3921 170.7415 25 C Isotropic = 148.2142 Anisotropy = 36.2538 XX= 146.1937 YX= 1.7947 ZX= 1.9387 XY= 14.3408 YY= 169.8602 ZY= 1.5820 XZ= 1.0576 YZ= 0.0683 ZZ= 128.5887 Eigenvalues: 128.4616 143.7976 172.3834 26 C Isotropic = 153.1236 Anisotropy = 24.7763 XX= 152.1012 YX= 3.5782 ZX= 19.1560 XY= 3.5084 YY= 148.0856 ZY= -5.3331 XZ= 7.9280 YZ= 0.2488 ZZ= 159.1839 Eigenvalues: 139.4464 150.2832 169.6411 27 C Isotropic = 148.0761 Anisotropy = 36.6023 XX= 155.4505 YX= -14.5732 ZX= -14.9101 XY= -6.6546 YY= 141.6467 ZY= -3.8866 XZ= -21.8523 YZ= 4.0588 ZZ= 147.1310 Eigenvalues: 128.6461 143.1046 172.4776 28 C Isotropic = 167.5455 Anisotropy = 27.4608 XX= 175.5880 YX= 15.0813 ZX= 2.4389 XY= 8.8297 YY= 171.2433 ZY= 1.1312 XZ= 2.4678 YZ= 2.1356 ZZ= 155.8053 Eigenvalues: 155.5022 161.2817 185.8527 29 C Isotropic = 171.5943 Anisotropy = 19.5862 XX= 176.0017 YX= -4.4207 ZX= 4.3772 XY= -5.6507 YY= 181.4399 ZY= 4.5225 XZ= 0.3911 YZ= 3.7202 ZZ= 157.3413 Eigenvalues: 156.1264 174.0048 184.6518 30 C Isotropic = 167.5699 Anisotropy = 27.7312 XX= 171.7818 YX= -11.8394 ZX= -6.5335 XY= -16.0153 YY= 171.1100 ZY= 3.0676 XZ= -3.1008 YZ= -0.8963 ZZ= 159.8180 Eigenvalues: 155.6434 161.0090 186.0574 31 H Isotropic = 32.7429 Anisotropy = 6.8603 XX= 29.6780 YX= 2.3907 ZX= 0.5276 XY= 1.9105 YY= 35.7591 ZY= -1.5178 XZ= 0.2067 YZ= -2.8314 ZZ= 32.7915 Eigenvalues: 28.7103 32.2018 37.3164 32 H Isotropic = 31.8736 Anisotropy = 6.0005 XX= 31.8876 YX= -3.2115 ZX= -0.2511 XY= -2.6759 YY= 28.3795 ZY= 0.6141 XZ= -1.5189 YZ= 0.7036 ZZ= 35.3539 Eigenvalues: 26.7047 33.0423 35.8740 33 H Isotropic = 29.5193 Anisotropy = 7.4387 XX= 32.8174 YX= -3.8251 ZX= -0.2782 XY= -3.4657 YY= 24.9175 ZY= 1.9454 XZ= -0.2360 YZ= 1.6781 ZZ= 30.8232 Eigenvalues: 23.1578 30.9217 34.4785 34 H Isotropic = 30.5445 Anisotropy = 5.2791 XX= 30.7294 YX= 3.7213 ZX= 2.4817 XY= 3.2395 YY= 30.4274 ZY= -2.3190 XZ= 1.5480 YZ= -2.0783 ZZ= 30.4767 Eigenvalues: 25.3579 32.2117 34.0639 35 H Isotropic = 29.5309 Anisotropy = 9.8688 XX= 28.0537 YX= -1.2659 ZX= 0.4517 XY= -1.0482 YY= 24.4321 ZY= -0.0756 XZ= -0.1377 YZ= 0.1102 ZZ= 36.1071 Eigenvalues: 24.0937 28.3890 36.1102 36 H Isotropic = 30.0732 Anisotropy = 7.3448 XX= 28.7385 YX= 1.4383 ZX= 2.0591 XY= 1.1003 YY= 33.6395 ZY= 1.9627 XZ= 3.0870 YZ= 2.0885 ZZ= 27.8418 Eigenvalues: 25.6021 29.6478 34.9698 37 H Isotropic = 30.2517 Anisotropy = 11.2849 XX= 34.4767 YX= -1.2896 ZX= 5.5562 XY= -1.5177 YY= 26.8680 ZY= -0.0164 XZ= 4.6684 YZ= 0.1055 ZZ= 29.4103 Eigenvalues: 25.6763 27.3038 37.7750 38 H Isotropic = 30.8482 Anisotropy = 8.2154 XX= 28.9226 YX= -0.7798 ZX= 1.0600 XY= -0.0560 YY= 36.0126 ZY= -1.6602 XZ= 1.5260 YZ= -1.3260 ZZ= 27.6093 Eigenvalues: 26.6909 29.5286 36.3251 39 H Isotropic = 29.7802 Anisotropy = 5.3621 XX= 31.4429 YX= -2.0551 ZX= -1.6274 XY= -2.0833 YY= 25.4119 ZY= -0.4844 XZ= -0.8898 YZ= -1.2759 ZZ= 32.4858 Eigenvalues: 24.5811 31.4045 33.3549 40 H Isotropic = 32.0563 Anisotropy = 6.8574 XX= 32.3212 YX= 1.5841 ZX= 4.4181 XY= 2.4404 YY= 31.0577 ZY= 0.1861 XZ= 2.9980 YZ= -0.1940 ZZ= 32.7900 Eigenvalues: 28.0597 31.4813 36.6279 41 H Isotropic = 32.3456 Anisotropy = 6.1927 XX= 34.7364 YX= 0.9322 ZX= -3.8566 XY= 1.5075 YY= 31.6369 ZY= 1.0466 XZ= -2.3839 YZ= 1.5156 ZZ= 30.6635 Eigenvalues: 28.1353 32.4275 36.4741 42 H Isotropic = 30.3444 Anisotropy = 5.5857 XX= 28.6988 YX= 1.0984 ZX= 4.4607 XY= 0.9642 YY= 32.8429 ZY= -1.8620 XZ= 3.9048 YZ= -2.0722 ZZ= 29.4916 Eigenvalues: 24.3755 32.5895 34.0682 43 H Isotropic = 29.9707 Anisotropy = 5.5150 XX= 30.0533 YX= 0.1580 ZX= -4.0623 XY= 0.5500 YY= 32.7152 ZY= 1.9461 XZ= -3.4547 YZ= 1.8333 ZZ= 27.1434 Eigenvalues: 24.2016 32.0631 33.6473 44 H Isotropic = 29.9039 Anisotropy = 5.4652 XX= 28.9356 YX= 1.1434 ZX= 3.3587 XY= 0.3019 YY= 31.3260 ZY= -2.3838 XZ= 2.8726 YZ= -2.6917 ZZ= 29.4500 Eigenvalues: 25.2018 30.9624 33.5474 45 H Isotropic = 29.8614 Anisotropy = 5.2571 XX= 30.6220 YX= 0.4243 ZX= -3.1644 XY= -0.2771 YY= 31.2764 ZY= 2.1369 XZ= -2.6428 YZ= 2.6858 ZZ= 27.6857 Eigenvalues: 25.1601 31.0578 33.3661 46 H Isotropic = 30.1112 Anisotropy = 11.3829 XX= 27.5886 YX= 2.6165 ZX= 0.3007 XY= 1.2959 YY= 37.3204 ZY= -0.0582 XZ= 0.3345 YZ= 0.1446 ZZ= 25.4245 Eigenvalues: 25.3735 27.2603 37.6997 47 H Isotropic = 30.3734 Anisotropy = 7.6731 XX= 32.4368 YX= 1.4304 ZX= -4.3478 XY= 2.2917 YY= 29.3152 ZY= 0.0222 XZ= -3.4903 YZ= 0.0742 ZZ= 29.3683 Eigenvalues: 26.2687 29.3627 35.4888 48 H Isotropic = 30.3532 Anisotropy = 7.4989 XX= 30.0769 YX= 1.5565 ZX= 4.4862 XY= 2.2922 YY= 29.3478 ZY= 0.4877 XZ= 3.6219 YZ= 0.1288 ZZ= 31.6348 Eigenvalues: 26.1642 29.5429 35.3524 49 H Isotropic = 32.1057 Anisotropy = 5.7377 XX= 33.5259 YX= -1.9945 ZX= 2.2879 XY= -3.0735 YY= 29.6717 ZY= -0.2423 XZ= 1.8397 YZ= 0.7268 ZZ= 33.1194 Eigenvalues: 28.1316 32.2546 35.9308 50 H Isotropic = 32.2180 Anisotropy = 7.4183 XX= 31.1798 YX= -1.3389 ZX= -1.0402 XY= 0.1999 YY= 36.8991 ZY= 1.4053 XZ= -1.4777 YZ= 1.0003 ZZ= 28.5750 Eigenvalues: 27.9722 31.5182 37.1635 51 H Isotropic = 30.2042 Anisotropy = 4.8634 XX= 30.5390 YX= 0.8066 ZX= -3.6771 XY= 1.1376 YY= 33.0357 ZY= 0.9127 XZ= -3.3621 YZ= 0.5821 ZZ= 27.0380 Eigenvalues: 24.6993 32.4669 33.4465 52 H Isotropic = 30.1834 Anisotropy = 6.2152 XX= 30.7041 YX= -2.6946 ZX= -0.2147 XY= -2.9866 YY= 25.5767 ZY= -0.1277 XZ= -0.3692 YZ= 0.6119 ZZ= 34.2693 Eigenvalues: 24.3129 31.9104 34.3269 53 H Isotropic = 29.8412 Anisotropy = 5.3610 XX= 29.4163 YX= -2.1327 ZX= 0.1524 XY= -3.1126 YY= 26.7166 ZY= -0.0053 XZ= 0.2561 YZ= -0.2568 ZZ= 33.3907 Eigenvalues: 25.1168 30.9915 33.4152 54 H Isotropic = 29.9030 Anisotropy = 5.2309 XX= 31.0638 YX= 1.3028 ZX= -2.9946 XY= 1.3510 YY= 32.0608 ZY= 0.3264 XZ= -2.2336 YZ= -0.3214 ZZ= 26.5845 Eigenvalues: 25.3342 30.9846 33.3903 55 H Isotropic = 30.3358 Anisotropy = 7.7202 XX= 28.9239 YX= -0.5409 ZX= -0.9228 XY= 0.5847 YY= 34.7467 ZY= 2.4329 XZ= -1.1035 YZ= 2.4229 ZZ= 27.3368 Eigenvalues: 26.2536 29.2713 35.4826 56 H Isotropic = 30.3634 Anisotropy = 7.4261 XX= 32.6211 YX= -2.8347 ZX= 2.7365 XY= -2.9719 YY= 27.5040 ZY= -1.0591 XZ= 2.1465 YZ= 0.0006 ZZ= 30.9652 Eigenvalues: 26.1257 29.6504 35.3141 57 H Isotropic = 30.0988 Anisotropy = 11.4149 XX= 32.7083 YX= -1.6117 ZX= -5.9815 XY= -2.4404 YY= 27.0893 ZY= 1.0578 XZ= -5.2753 YZ= 0.2362 ZZ= 30.4988 Eigenvalues: 25.4092 27.1785 37.7087 58 H Isotropic = 32.0545 Anisotropy = 6.8592 XX= 32.3195 YX= 1.5853 ZX= 4.4181 XY= 2.4397 YY= 31.0537 ZY= 0.1838 XZ= 2.9995 YZ= -0.1946 ZZ= 32.7902 Eigenvalues: 28.0566 31.4796 36.6273 59 H Isotropic = 32.3444 Anisotropy = 6.1899 XX= 34.7331 YX= 0.9338 ZX= -3.8544 XY= 1.5067 YY= 31.6371 ZY= 1.0455 XZ= -2.3848 YZ= 1.5155 ZZ= 30.6629 Eigenvalues: 28.1350 32.4272 36.4709 60 H Isotropic = 32.1017 Anisotropy = 5.7410 XX= 33.5217 YX= -1.9944 ZX= 2.2907 XY= -3.0727 YY= 29.6664 ZY= -0.2432 XZ= 1.8416 YZ= 0.7265 ZZ= 33.1170 Eigenvalues: 28.1268 32.2493 35.9291 61 H Isotropic = 32.2186 Anisotropy = 7.4179 XX= 31.1798 YX= -1.3374 ZX= -1.0410 XY= 0.1984 YY= 36.8996 ZY= 1.4052 XZ= -1.4784 YZ= 0.9994 ZZ= 28.5764 Eigenvalues: 27.9730 31.5189 37.1639 62 H Isotropic = 32.7404 Anisotropy = 6.8580 XX= 29.6774 YX= 2.3911 ZX= 0.5291 XY= 1.9102 YY= 35.7547 ZY= -1.5177 XZ= 0.2071 YZ= -2.8315 ZZ= 32.7891 Eigenvalues: 28.7086 32.2002 37.3124 63 H Isotropic = 31.8713 Anisotropy = 5.9981 XX= 31.8845 YX= -3.2129 ZX= -0.2496 XY= -2.6751 YY= 28.3775 ZY= 0.6136 XZ= -1.5157 YZ= 0.7027 ZZ= 35.3518 Eigenvalues: 26.7022 33.0416 35.8700 64 H Isotropic = 30.3439 Anisotropy = 5.5854 XX= 28.6987 YX= 1.0987 ZX= 4.4615 XY= 0.9645 YY= 32.8423 ZY= -1.8614 XZ= 3.9046 YZ= -2.0728 ZZ= 29.4907 Eigenvalues: 24.3747 32.5895 34.0675 65 H Isotropic = 29.9715 Anisotropy = 5.5141 XX= 30.0549 YX= 0.1585 ZX= -4.0619 XY= 0.5508 YY= 32.7159 ZY= 1.9464 XZ= -3.4546 YZ= 1.8332 ZZ= 27.1438 Eigenvalues: 24.2024 32.0646 33.6476 66 H Isotropic = 29.5187 Anisotropy = 7.4399 XX= 32.8187 YX= -3.8260 ZX= -0.2768 XY= -3.4654 YY= 24.9147 ZY= 1.9431 XZ= -0.2353 YZ= 1.6771 ZZ= 30.8225 Eigenvalues: 23.1559 30.9215 34.4786 67 H Isotropic = 30.5419 Anisotropy = 5.2819 XX= 30.7273 YX= 3.7247 ZX= 2.4805 XY= 3.2417 YY= 30.4223 ZY= -2.3186 XZ= 1.5494 YZ= -2.0789 ZZ= 30.4761 Eigenvalues: 25.3528 32.2097 34.0632 68 H Isotropic = 30.2039 Anisotropy = 4.8638 XX= 30.5387 YX= 0.8072 ZX= -3.6777 XY= 1.1383 YY= 33.0349 ZY= 0.9132 XZ= -3.3619 YZ= 0.5819 ZZ= 27.0379 Eigenvalues: 24.6988 32.4663 33.4464 69 H Isotropic = 30.1844 Anisotropy = 6.2145 XX= 30.7052 YX= -2.6942 ZX= -0.2154 XY= -2.9869 YY= 25.5782 ZY= -0.1277 XZ= -0.3687 YZ= 0.6119 ZZ= 34.2699 Eigenvalues: 24.3144 31.9115 34.3274 70 H Isotropic = 29.9042 Anisotropy = 5.4641 XX= 28.9359 YX= 1.1440 ZX= 3.3582 XY= 0.3020 YY= 31.3264 ZY= -2.3832 XZ= 2.8721 YZ= -2.6915 ZZ= 29.4503 Eigenvalues: 25.2025 30.9631 33.5469 71 H Isotropic = 29.8613 Anisotropy = 5.2565 XX= 30.6218 YX= 0.4246 ZX= -3.1639 XY= -0.2768 YY= 31.2762 ZY= 2.1370 XZ= -2.6424 YZ= 2.6858 ZZ= 27.6858 Eigenvalues: 25.1604 31.0579 33.3656 72 H Isotropic = 29.5311 Anisotropy = 9.8678 XX= 28.0540 YX= -1.2663 ZX= 0.4511 XY= -1.0486 YY= 24.4326 ZY= -0.0754 XZ= -0.1379 YZ= 0.1105 ZZ= 36.1066 Eigenvalues: 24.0940 28.3896 36.1096 73 H Isotropic = 30.0738 Anisotropy = 7.3438 XX= 28.7397 YX= 1.4380 ZX= 2.0593 XY= 1.0994 YY= 33.6393 ZY= 1.9628 XZ= 3.0866 YZ= 2.0888 ZZ= 27.8424 Eigenvalues: 25.6029 29.6488 34.9697 74 H Isotropic = 29.8408 Anisotropy = 5.3617 XX= 29.4157 YX= -2.1325 ZX= 0.1524 XY= -3.1123 YY= 26.7160 ZY= -0.0055 XZ= 0.2563 YZ= -0.2568 ZZ= 33.3907 Eigenvalues: 25.1164 30.9907 33.4153 75 H Isotropic = 29.9032 Anisotropy = 5.2315 XX= 31.0637 YX= 1.3032 ZX= -2.9950 XY= 1.3513 YY= 32.0614 ZY= 0.3265 XZ= -2.2338 YZ= -0.3213 ZZ= 26.5845 Eigenvalues: 25.3340 30.9847 33.3909 76 H Isotropic = 30.1113 Anisotropy = 11.3828 XX= 27.5888 YX= 2.6166 ZX= 0.3007 XY= 1.2959 YY= 37.3204 ZY= -0.0580 XZ= 0.3344 YZ= 0.1446 ZZ= 25.4247 Eigenvalues: 25.3736 27.2605 37.6998 77 H Isotropic = 30.3736 Anisotropy = 7.6729 XX= 32.4370 YX= 1.4304 ZX= -4.3476 XY= 2.2919 YY= 29.3154 ZY= 0.0223 XZ= -3.4903 YZ= 0.0743 ZZ= 29.3684 Eigenvalues: 26.2689 29.3630 35.4889 78 H Isotropic = 30.3530 Anisotropy = 7.4990 XX= 30.0768 YX= 1.5566 ZX= 4.4862 XY= 2.2923 YY= 29.3477 ZY= 0.4880 XZ= 3.6218 YZ= 0.1287 ZZ= 31.6346 Eigenvalues: 26.1641 29.5427 35.3523 79 H Isotropic = 30.2519 Anisotropy = 11.2845 XX= 34.4767 YX= -1.2899 ZX= 5.5563 XY= -1.5178 YY= 26.8686 ZY= -0.0164 XZ= 4.6681 YZ= 0.1057 ZZ= 29.4105 Eigenvalues: 25.6765 27.3043 37.7750 80 H Isotropic = 30.8481 Anisotropy = 8.2146 XX= 28.9223 YX= -0.7801 ZX= 1.0599 XY= -0.0555 YY= 36.0119 ZY= -1.6603 XZ= 1.5262 YZ= -1.3262 ZZ= 27.6101 Eigenvalues: 26.6913 29.5286 36.3245 81 H Isotropic = 29.7807 Anisotropy = 5.3622 XX= 31.4432 YX= -2.0558 ZX= -1.6276 XY= -2.0832 YY= 25.4124 ZY= -0.4843 XZ= -0.8896 YZ= -1.2754 ZZ= 32.4863 Eigenvalues: 24.5816 31.4049 33.3554 82 H Isotropic = 30.3357 Anisotropy = 7.7203 XX= 28.9237 YX= -0.5408 ZX= -0.9230 XY= 0.5849 YY= 34.7466 ZY= 2.4331 XZ= -1.1034 YZ= 2.4229 ZZ= 27.3367 Eigenvalues: 26.2534 29.2712 35.4825 83 H Isotropic = 30.3636 Anisotropy = 7.4258 XX= 32.6213 YX= -2.8346 ZX= 2.7362 XY= -2.9719 YY= 27.5041 ZY= -1.0589 XZ= 2.1465 YZ= 0.0006 ZZ= 30.9653 Eigenvalues: 26.1259 29.6507 35.3141 84 H Isotropic = 30.0987 Anisotropy = 11.4150 XX= 32.7081 YX= -1.6117 ZX= -5.9817 XY= -2.4404 YY= 27.0892 ZY= 1.0579 XZ= -5.2753 YZ= 0.2362 ZZ= 30.4989 Eigenvalues: 25.4091 27.1784 37.7087 85 Bq Isotropic = 18.5943 Anisotropy = 12.5702 XX= 21.5711 YX= 1.1440 ZX= 5.1079 XY= 0.7795 YY= 13.5788 ZY= -0.6762 XZ= 6.5945 YZ= -0.8776 ZZ= 20.6329 Eigenvalues: 12.9274 15.8810 26.9744 86 Bq Isotropic = 19.0274 Anisotropy = 12.1530 XX= 16.9107 YX= 1.7421 ZX= -0.3675 XY= -0.5873 YY= 27.0493 ZY= -0.6129 XZ= 0.4804 YZ= -1.0253 ZZ= 13.1223 Eigenvalues: 13.0721 16.8807 27.1294 87 Bq Isotropic = 18.5721 Anisotropy = 12.4290 XX= 20.8978 YX= -0.6856 ZX= -7.1317 XY= -2.3171 YY= 14.6084 ZY= -0.1486 XZ= -5.3843 YZ= -1.0850 ZZ= 20.2099 Eigenvalues: 12.9443 15.9138 26.8581 88 Bq Isotropic = 18.5760 Anisotropy = 12.4268 XX= 20.9011 YX= -0.6843 ZX= -7.1314 XY= -2.3164 YY= 14.6131 ZY= -0.1508 XZ= -5.3828 YZ= -1.0854 ZZ= 20.2138 Eigenvalues: 12.9488 15.9188 26.8606 89 Bq Isotropic = 19.0305 Anisotropy = 12.1542 XX= 16.9115 YX= 1.7432 ZX= -0.3681 XY= -0.5893 YY= 27.0531 ZY= -0.6122 XZ= 0.4808 YZ= -1.0265 ZZ= 13.1268 Eigenvalues: 13.0766 16.8815 27.1332 90 Bq Isotropic = 49.5123 Anisotropy = 9.3631 XX= 46.9628 YX= 1.7160 ZX= -0.0316 XY= 3.6458 YY= 54.9335 ZY= 0.3992 XZ= -0.1807 YZ= 0.0143 ZZ= 46.6406 Eigenvalues: 46.0966 46.6860 55.7544 91 Bq Isotropic = 18.6064 Anisotropy = 12.5632 XX= 21.5799 YX= 1.1459 ZX= 5.1048 XY= 0.7788 YY= 13.5933 ZY= -0.6783 XZ= 6.5909 YZ= -0.8777 ZZ= 20.6460 Eigenvalues: 12.9408 15.8966 26.9819 92 Bq Isotropic = 49.5068 Anisotropy = 9.5162 XX= 52.1416 YX= -2.5027 ZX= -3.5672 XY= -1.2933 YY= 46.8947 ZY= 1.1343 XZ= -4.6154 YZ= 2.3749 ZZ= 49.4842 Eigenvalues: 45.9940 46.6755 55.8510 93 Bq Isotropic = 51.4518 Anisotropy = 4.2460 XX= 49.6505 YX= -1.0716 ZX= 2.1453 XY= -1.3951 YY= 52.2075 ZY= -1.2191 XZ= 2.1929 YZ= 0.0560 ZZ= 52.4975 Eigenvalues: 48.3017 51.7713 54.2825 94 Bq Isotropic = 48.2321 Anisotropy = 6.5021 XX= 47.0240 YX= -2.5127 ZX= 1.1387 XY= -2.6435 YY= 46.0736 ZY= -1.4030 XZ= 1.2650 YZ= -1.3498 ZZ= 51.5987 Eigenvalues: 43.9155 48.2140 52.5668 95 Bq Isotropic = 49.7946 Anisotropy = 7.3700 XX= 50.9646 YX= 0.5247 ZX= 3.2738 XY= 0.7947 YY= 47.3065 ZY= -1.7787 XZ= 3.8684 YZ= -1.8240 ZZ= 51.1126 Eigenvalues: 45.6130 49.0628 54.7079 96 Bq Isotropic = 51.7526 Anisotropy = 6.3683 XX= 50.3573 YX= 3.1832 ZX= -0.4133 XY= 3.7563 YY= 53.8227 ZY= 1.1031 XZ= -0.5420 YZ= 0.3816 ZZ= 51.0780 Eigenvalues: 48.0039 51.2558 55.9982 97 Bq Isotropic = 48.9908 Anisotropy = 10.8418 XX= 48.7730 YX= 6.1047 ZX= 0.1838 XY= 6.0604 YY= 51.1525 ZY= 0.7342 XZ= 0.4220 YZ= 0.6582 ZZ= 47.0470 Eigenvalues: 43.7516 47.0022 56.2186 98 Bq Isotropic = 51.7506 Anisotropy = 6.3663 XX= 50.3510 YX= 3.1787 ZX= -0.4138 XY= 3.7551 YY= 53.8239 ZY= 1.1016 XZ= -0.5400 YZ= 0.3819 ZZ= 51.0769 Eigenvalues: 48.0029 51.2541 55.9948 99 Bq Isotropic = 51.6469 Anisotropy = 5.9845 XX= 53.8021 YX= -2.0814 ZX= -1.1913 XY= -1.5118 YY= 50.3156 ZY= 2.4305 XZ= -1.0553 YZ= 3.0356 ZZ= 50.8230 Eigenvalues: 47.7628 51.5414 55.6365 100 Bq Isotropic = 48.9908 Anisotropy = 10.8981 XX= 52.1616 YX= -4.3267 ZX= -1.6902 XY= -4.4941 YY= 48.6022 ZY= 3.3276 XZ= -1.7482 YZ= 3.3758 ZZ= 46.2086 Eigenvalues: 43.6190 47.0972 56.2562 101 Bq Isotropic = 51.6464 Anisotropy = 5.9832 XX= 53.8015 YX= -2.0811 ZX= -1.1929 XY= -1.5099 YY= 50.3139 ZY= 2.4302 XZ= -1.0552 YZ= 3.0341 ZZ= 50.8239 Eigenvalues: 47.7634 51.5406 55.6353 102 Bq Isotropic = 51.4440 Anisotropy = 4.2476 XX= 49.6453 YX= -1.0697 ZX= 2.1452 XY= -1.3938 YY= 52.1950 ZY= -1.2187 XZ= 2.1956 YZ= 0.0547 ZZ= 52.4917 Eigenvalues: 48.2958 51.7605 54.2757 103 Bq Isotropic = 48.9901 Anisotropy = 10.8435 XX= 48.7724 YX= 6.1061 ZX= 0.1839 XY= 6.0613 YY= 51.1517 ZY= 0.7349 XZ= 0.4220 YZ= 0.6581 ZZ= 47.0462 Eigenvalues: 43.7497 47.0014 56.2191 104 Bq Isotropic = 48.2331 Anisotropy = 6.4976 XX= 47.0289 YX= -2.5124 ZX= 1.1394 XY= -2.6428 YY= 46.0742 ZY= -1.4029 XZ= 1.2632 YZ= -1.3492 ZZ= 51.5961 Eigenvalues: 43.9182 48.2161 52.5648 105 Bq Isotropic = 48.9915 Anisotropy = 10.8965 XX= 52.1618 YX= -4.3261 ZX= -1.6907 XY= -4.4930 YY= 48.6028 ZY= 3.3272 XZ= -1.7478 YZ= 3.3757 ZZ= 46.2099 Eigenvalues: 43.6204 47.0983 56.2558 106 Bq Isotropic = 49.5117 Anisotropy = 9.3641 XX= 46.9619 YX= 1.7162 ZX= -0.0315 XY= 3.6466 YY= 54.9333 ZY= 0.3996 XZ= -0.1804 YZ= 0.0143 ZZ= 46.6398 Eigenvalues: 46.0956 46.6850 55.7544 107 Bq Isotropic = 49.7940 Anisotropy = 7.3703 XX= 50.9646 YX= 0.5224 ZX= 3.2736 XY= 0.7950 YY= 47.3052 ZY= -1.7794 XZ= 3.8679 YZ= -1.8240 ZZ= 51.1121 Eigenvalues: 45.6127 49.0617 54.7075 108 Bq Isotropic = 49.5072 Anisotropy = 9.5156 XX= 52.1415 YX= -2.5019 ZX= -3.5674 XY= -1.2930 YY= 46.8956 ZY= 1.1344 XZ= -4.6151 YZ= 2.3750 ZZ= 49.4845 Eigenvalues: 45.9945 46.6762 55.8509 End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.28834 -10.28824 -10.28715 -10.28714 -10.28710 Alpha occ. eigenvalues -- -10.28707 -10.27998 -10.27991 -10.27923 -10.27923 Alpha occ. eigenvalues -- -10.27917 -10.27914 -10.27541 -10.27541 -10.27540 Alpha occ. eigenvalues -- -10.27539 -10.27275 -10.27271 -10.23709 -10.23706 Alpha occ. eigenvalues -- -10.23699 -10.23697 -10.23687 -10.23686 -2.02403 Alpha occ. eigenvalues -- -2.02338 -2.02171 -2.02103 -2.01966 -2.01961 Alpha occ. eigenvalues -- -0.88920 -0.88891 -0.88835 -0.88818 -0.88804 Alpha occ. eigenvalues -- -0.88790 -0.80673 -0.80607 -0.80481 -0.80431 Alpha occ. eigenvalues -- -0.80103 -0.80076 -0.71489 -0.71482 -0.70177 Alpha occ. eigenvalues -- -0.70150 -0.70038 -0.70002 -0.66528 -0.66343 Alpha occ. eigenvalues -- -0.66201 -0.66114 -0.65038 -0.64987 -0.55682 Alpha occ. eigenvalues -- -0.55474 -0.55374 -0.55211 -0.54120 -0.54041 Alpha occ. eigenvalues -- -0.52504 -0.52497 -0.50878 -0.50797 -0.50628 Alpha occ. eigenvalues -- -0.50578 -0.49538 -0.49518 -0.48877 -0.48871 Alpha occ. eigenvalues -- -0.48698 -0.48229 -0.47576 -0.47249 -0.47153 Alpha occ. eigenvalues -- -0.47077 -0.45861 -0.45804 -0.43434 -0.43343 Alpha occ. eigenvalues -- -0.42974 -0.42943 -0.42858 -0.42837 -0.42731 Alpha occ. eigenvalues -- -0.42665 -0.42186 -0.42088 -0.42046 -0.41950 Alpha occ. eigenvalues -- -0.41247 -0.41003 -0.40738 -0.40700 -0.40441 Alpha occ. eigenvalues -- -0.40226 -0.39927 -0.39818 -0.39599 -0.39278 Alpha occ. eigenvalues -- -0.39267 -0.38791 -0.33913 -0.30254 -0.30075 Alpha occ. eigenvalues -- -0.27931 -0.27924 -0.27805 Alpha virt. eigenvalues -- 0.04356 0.04610 0.04841 0.04987 0.05491 Alpha virt. eigenvalues -- 0.05641 0.07098 0.08024 0.08536 0.08950 Alpha virt. eigenvalues -- 0.09054 0.09198 0.09289 0.09355 0.09977 Alpha virt. eigenvalues -- 0.10076 0.10633 0.11178 0.11257 0.11449 Alpha virt. eigenvalues -- 0.11949 0.12012 0.12335 0.12600 0.12867 Alpha virt. eigenvalues -- 0.15146 0.15470 0.15854 0.16584 0.16846 Alpha virt. eigenvalues -- 0.17034 0.17289 0.17516 0.17608 0.18097 Alpha virt. eigenvalues -- 0.18133 0.18155 0.18747 0.18762 0.19029 Alpha virt. eigenvalues -- 0.19078 0.19532 0.19543 0.19663 0.19990 Alpha virt. eigenvalues -- 0.20121 0.20273 0.20374 0.20417 0.20945 Alpha virt. eigenvalues -- 0.21176 0.21440 0.21610 0.21730 0.21896 Alpha virt. eigenvalues -- 0.22389 0.22692 0.22764 0.22953 0.23177 Alpha virt. eigenvalues -- 0.23621 0.23769 0.24094 0.24366 0.24444 Alpha virt. eigenvalues -- 0.24777 0.24976 0.25466 0.25597 0.25927 Alpha virt. eigenvalues -- 0.26157 0.26198 0.26462 0.26633 0.26659 Alpha virt. eigenvalues -- 0.27143 0.27296 0.27456 0.27699 0.28258 Alpha virt. eigenvalues -- 0.28524 0.28888 0.29030 0.29418 0.29513 Alpha virt. eigenvalues -- 0.29758 0.29855 0.30305 0.30825 0.30832 Alpha virt. eigenvalues -- 0.31041 0.31172 0.31217 0.31530 0.31725 Alpha virt. eigenvalues -- 0.32228 0.32735 0.32763 0.32806 0.33030 Alpha virt. eigenvalues -- 0.33454 0.33844 0.34060 0.34566 0.34730 Alpha virt. eigenvalues -- 0.35218 0.35281 0.35450 0.36614 0.36828 Alpha virt. eigenvalues -- 0.37356 0.37854 0.38454 0.38631 0.39170 Alpha virt. eigenvalues -- 0.39695 0.39705 0.39876 0.40288 0.40434 Alpha virt. eigenvalues -- 0.40725 0.41020 0.41545 0.41929 0.42351 Alpha virt. eigenvalues -- 0.42423 0.42820 0.43019 0.43689 0.43730 Alpha virt. eigenvalues -- 0.43863 0.44713 0.45806 0.45887 0.46224 Alpha virt. eigenvalues -- 0.47047 0.47244 0.47698 0.47854 0.48237 Alpha virt. eigenvalues -- 0.48418 0.49317 0.50140 0.50564 0.50801 Alpha virt. eigenvalues -- 0.51229 0.51649 0.52061 0.52740 0.52840 Alpha virt. eigenvalues -- 0.53858 0.54165 0.54270 0.54724 0.55306 Alpha virt. eigenvalues -- 0.55577 0.55617 0.56543 0.56647 0.56714 Alpha virt. eigenvalues -- 0.57297 0.57591 0.58171 0.58513 0.59021 Alpha virt. eigenvalues -- 0.59451 0.59846 0.60018 0.60971 0.61992 Alpha virt. eigenvalues -- 0.62144 0.62179 0.62712 0.63063 0.63106 Alpha virt. eigenvalues -- 0.63337 0.63856 0.64193 0.64305 0.64952 Alpha virt. eigenvalues -- 0.65541 0.65669 0.66166 0.66309 0.66548 Alpha virt. eigenvalues -- 0.66942 0.66945 0.67187 0.67278 0.67486 Alpha virt. eigenvalues -- 0.67684 0.67708 0.67774 0.68152 0.68295 Alpha virt. eigenvalues -- 0.68340 0.68721 0.68809 0.69255 0.69268 Alpha virt. eigenvalues -- 0.69474 0.69860 0.70029 0.70128 0.70635 Alpha virt. eigenvalues -- 0.70682 0.71170 0.71240 0.71412 0.71663 Alpha virt. eigenvalues -- 0.72028 0.72207 0.72473 0.72879 0.72989 Alpha virt. eigenvalues -- 0.73117 0.73697 0.73973 0.74066 0.74381 Alpha virt. eigenvalues -- 0.74457 0.74933 0.75134 0.75316 0.75370 Alpha virt. eigenvalues -- 0.75545 0.75756 0.76178 0.76570 0.77056 Alpha virt. eigenvalues -- 0.77278 0.77359 0.78281 0.78291 0.78641 Alpha virt. eigenvalues -- 0.78826 0.79072 0.79462 0.79552 0.80301 Alpha virt. eigenvalues -- 0.80374 0.80823 0.81309 0.81801 0.82246 Alpha virt. eigenvalues -- 0.82616 0.82962 0.82977 0.83608 0.83849 Alpha virt. eigenvalues -- 0.84600 0.85275 0.85316 0.85671 0.86009 Alpha virt. eigenvalues -- 0.86726 0.87333 0.87590 0.87945 0.88840 Alpha virt. eigenvalues -- 0.89149 0.89395 0.89673 0.90600 0.90758 Alpha virt. eigenvalues -- 0.91977 0.92148 0.93500 0.93942 0.94686 Alpha virt. eigenvalues -- 0.95001 0.95742 0.95808 0.96777 0.97245 Alpha virt. eigenvalues -- 0.98484 0.99196 0.99833 1.00211 1.01099 Alpha virt. eigenvalues -- 1.01347 1.02003 1.02019 1.03380 1.03435 Alpha virt. eigenvalues -- 1.03931 1.04591 1.05675 1.06636 1.06975 Alpha virt. eigenvalues -- 1.07300 1.07377 1.08506 1.09021 1.09600 Alpha virt. eigenvalues -- 1.10328 1.10773 1.11031 1.11756 1.12513 Alpha virt. eigenvalues -- 1.14951 1.15584 1.15893 1.16706 1.17244 Alpha virt. eigenvalues -- 1.18515 1.19257 1.19321 1.20179 1.20181 Alpha virt. eigenvalues -- 1.20572 1.22463 1.22589 1.23796 1.23906 Alpha virt. eigenvalues -- 1.25017 1.25141 1.26212 1.27808 1.28612 Alpha virt. eigenvalues -- 1.30452 1.30505 1.31770 1.32176 1.33073 Alpha virt. eigenvalues -- 1.33093 1.34033 1.34048 1.34556 1.34831 Alpha virt. eigenvalues -- 1.35840 1.35938 1.36304 1.37281 1.38495 Alpha virt. eigenvalues -- 1.39375 1.40660 1.41531 1.42123 1.42328 Alpha virt. eigenvalues -- 1.43700 1.43933 1.44839 1.45411 1.47310 Alpha virt. eigenvalues -- 1.47916 1.48116 1.49494 1.51307 1.51400 Alpha virt. eigenvalues -- 1.51671 1.52429 1.53222 1.53459 1.53500 Alpha virt. eigenvalues -- 1.53592 1.53682 1.54114 1.54605 1.54873 Alpha virt. eigenvalues -- 1.55335 1.55811 1.56292 1.56337 1.56523 Alpha virt. eigenvalues -- 1.56747 1.56828 1.57307 1.58035 1.58804 Alpha virt. eigenvalues -- 1.59404 1.59725 1.60060 1.61132 1.61175 Alpha virt. eigenvalues -- 1.61628 1.61760 1.61915 1.62964 1.62969 Alpha virt. eigenvalues -- 1.63258 1.63741 1.63762 1.64170 1.64542 Alpha virt. eigenvalues -- 1.65018 1.65430 1.65630 1.65724 1.65904 Alpha virt. eigenvalues -- 1.66204 1.66439 1.66551 1.66672 1.67433 Alpha virt. eigenvalues -- 1.67546 1.67549 1.67902 1.68024 1.68327 Alpha virt. eigenvalues -- 1.68836 1.68934 1.69461 1.69523 1.71199 Alpha virt. eigenvalues -- 1.71412 1.72148 1.72688 1.72986 1.73444 Alpha virt. eigenvalues -- 1.74375 1.75194 1.75355 1.75663 1.75750 Alpha virt. eigenvalues -- 1.76302 1.76420 1.76739 1.77474 1.77518 Alpha virt. eigenvalues -- 1.77636 1.77875 1.78521 1.78620 1.78678 Alpha virt. eigenvalues -- 1.78915 1.79678 1.80124 1.80222 1.80680 Alpha virt. eigenvalues -- 1.81469 1.81650 1.81949 1.82702 1.82964 Alpha virt. eigenvalues -- 1.83099 1.83259 1.83480 1.83803 1.84572 Alpha virt. eigenvalues -- 1.84759 1.84919 1.85062 1.85475 1.86141 Alpha virt. eigenvalues -- 1.86347 1.86621 1.87239 1.87466 1.87767 Alpha virt. eigenvalues -- 1.87795 1.88876 1.89491 1.89667 1.89851 Alpha virt. eigenvalues -- 1.91460 1.92133 1.93436 1.94019 1.94783 Alpha virt. eigenvalues -- 1.95004 1.95438 1.98671 1.98944 1.99108 Alpha virt. eigenvalues -- 1.99762 2.00159 2.00688 2.00803 2.01235 Alpha virt. eigenvalues -- 2.02169 2.03179 2.03955 2.03998 2.07800 Alpha virt. eigenvalues -- 2.08149 2.09519 2.10462 2.11851 2.12272 Alpha virt. eigenvalues -- 2.12752 2.12771 2.12805 2.13027 2.13379 Alpha virt. eigenvalues -- 2.13652 2.13793 2.14414 2.14676 2.14960 Alpha virt. eigenvalues -- 2.15405 2.15616 2.16490 2.16595 2.17088 Alpha virt. eigenvalues -- 2.17830 2.18120 2.18275 2.19508 2.19800 Alpha virt. eigenvalues -- 2.21732 2.22457 2.22522 2.23205 2.23816 Alpha virt. eigenvalues -- 2.26887 2.27097 2.27471 2.28886 2.29776 Alpha virt. eigenvalues -- 2.30353 2.30373 2.30951 2.31154 2.32472 Alpha virt. eigenvalues -- 2.32724 2.33114 2.34598 2.34639 2.35381 Alpha virt. eigenvalues -- 2.35603 2.35826 2.36387 2.36579 2.36920 Alpha virt. eigenvalues -- 2.37320 2.38585 2.38754 2.38796 2.39635 Alpha virt. eigenvalues -- 2.40088 2.40318 2.40855 2.41161 2.41376 Alpha virt. eigenvalues -- 2.41622 2.41949 2.42001 2.42884 2.43561 Alpha virt. eigenvalues -- 2.44583 2.45535 2.45655 2.45959 2.46524 Alpha virt. eigenvalues -- 2.47048 2.47188 2.47608 2.47612 2.48325 Alpha virt. eigenvalues -- 2.49213 2.49269 2.55179 2.55668 2.56204 Alpha virt. eigenvalues -- 2.56545 2.56895 2.57316 2.57432 2.57729 Alpha virt. eigenvalues -- 2.58000 2.58076 2.58812 2.58943 2.59214 Alpha virt. eigenvalues -- 2.59571 2.59594 2.59647 2.59925 2.60298 Alpha virt. eigenvalues -- 2.60684 2.60939 2.61661 2.61742 2.62192 Alpha virt. eigenvalues -- 2.62205 2.63050 2.63076 2.63492 2.64245 Alpha virt. eigenvalues -- 2.64494 2.64948 2.65050 2.65575 2.66285 Alpha virt. eigenvalues -- 2.66580 2.69121 2.69169 2.70115 2.70137 Alpha virt. eigenvalues -- 2.70465 2.70602 2.71104 2.71333 2.71675 Alpha virt. eigenvalues -- 2.72132 2.72332 2.72784 2.75695 2.75934 Alpha virt. eigenvalues -- 2.76395 2.76580 2.76816 2.77197 2.77249 Alpha virt. eigenvalues -- 2.77376 2.77415 2.77973 2.78115 2.78151 Alpha virt. eigenvalues -- 2.78980 2.79410 2.79738 2.79855 2.80070 Alpha virt. eigenvalues -- 2.80736 2.81110 2.81215 2.81413 2.81876 Alpha virt. eigenvalues -- 2.82050 2.82393 2.83491 2.83619 2.85745 Alpha virt. eigenvalues -- 2.87328 2.87478 2.87990 2.91637 2.91840 Alpha virt. eigenvalues -- 2.92496 2.92900 2.94305 2.95325 2.95580 Alpha virt. eigenvalues -- 2.95985 2.97431 2.98404 2.98516 2.98744 Alpha virt. eigenvalues -- 3.01297 3.01512 3.02083 3.04263 3.06066 Alpha virt. eigenvalues -- 3.07446 3.07778 3.07972 3.10477 3.10951 Alpha virt. eigenvalues -- 3.13017 3.13153 3.13927 3.14678 3.18653 Alpha virt. eigenvalues -- 3.19059 3.19265 3.19565 3.23774 3.24066 Alpha virt. eigenvalues -- 3.29817 3.30065 3.31406 3.31654 3.33666 Alpha virt. eigenvalues -- 3.35154 3.41357 3.41465 3.42119 3.42383 Alpha virt. eigenvalues -- 3.42582 3.43835 3.54383 3.54447 3.57626 Alpha virt. eigenvalues -- 3.57754 3.59527 3.60128 3.81525 3.81730 Alpha virt. eigenvalues -- 3.81906 3.82149 3.82833 3.83421 3.83531 Alpha virt. eigenvalues -- 3.83546 3.83989 3.84085 3.84761 3.85018 Alpha virt. eigenvalues -- 3.85307 3.85363 3.85448 3.85508 3.86356 Alpha virt. eigenvalues -- 3.86504 3.86613 3.86826 3.87464 3.87580 Alpha virt. eigenvalues -- 3.88868 3.88912 3.89630 3.89968 3.91574 Alpha virt. eigenvalues -- 3.91819 3.92265 3.92352 4.11461 4.11738 Alpha virt. eigenvalues -- 4.12164 4.12421 4.12681 4.12924 4.25793 Alpha virt. eigenvalues -- 4.26739 4.26892 4.27096 4.27658 4.27864 Alpha virt. eigenvalues -- 4.38468 4.41391 4.41631 4.42501 4.42601 Alpha virt. eigenvalues -- 4.42804 4.45595 4.67864 4.69808 4.71257 Alpha virt. eigenvalues -- 4.74304 4.76901 23.95060 23.95414 23.96688 Alpha virt. eigenvalues -- 23.96812 23.96927 23.96949 23.98570 23.98571 Alpha virt. eigenvalues -- 23.98939 23.99564 24.00747 24.01330 24.01940 Alpha virt. eigenvalues -- 24.01940 24.02169 24.02455 24.02976 24.03435 Alpha virt. eigenvalues -- 24.03457 24.05710 24.05955 24.10117 24.10344 Alpha virt. eigenvalues -- 24.10975 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 Li 0.371472 2 Li 0.564002 3 Li 0.527140 4 C -0.708900 5 C -0.297477 6 C -0.226983 7 C -0.332069 8 C -0.727328 9 C -0.285830 10 C -0.228216 11 C -0.332155 12 C -0.713505 13 C -0.295347 14 C -0.225484 15 C -0.331891 16 Li 0.564507 17 Li 0.527353 18 Li 0.371371 19 C -0.727265 20 C -0.713506 21 C -0.708968 22 C -0.285816 23 C -0.297590 24 C -0.295337 25 C -0.228203 26 C -0.226979 27 C -0.225491 28 C -0.332156 29 C -0.332061 30 C -0.331886 31 H 0.091378 32 H 0.098022 33 H 0.151470 34 H 0.127382 35 H 0.122816 36 H 0.125640 37 H 0.119017 38 H 0.118585 39 H 0.130495 40 H 0.117256 41 H 0.094346 42 H 0.119601 43 H 0.133452 44 H 0.125116 45 H 0.127321 46 H 0.119416 47 H 0.120613 48 H 0.121085 49 H 0.099865 50 H 0.106365 51 H 0.131419 52 H 0.128266 53 H 0.127038 54 H 0.125629 55 H 0.120081 56 H 0.121639 57 H 0.119057 58 H 0.117366 59 H 0.094366 60 H 0.099967 61 H 0.106361 62 H 0.091369 63 H 0.097982 64 H 0.119603 65 H 0.133421 66 H 0.151439 67 H 0.127305 68 H 0.131441 69 H 0.128220 70 H 0.125092 71 H 0.127325 72 H 0.122797 73 H 0.125593 74 H 0.127053 75 H 0.125622 76 H 0.119407 77 H 0.120604 78 H 0.121090 79 H 0.118991 80 H 0.118568 81 H 0.130472 82 H 0.120086 83 H 0.121627 84 H 0.119056 85 Bq 0.000000 86 Bq 0.000000 87 Bq 0.000000 88 Bq 0.000000 89 Bq 0.000000 90 Bq 0.000000 91 Bq 0.000000 92 Bq 0.000000 93 Bq 0.000000 94 Bq 0.000000 95 Bq 0.000000 96 Bq 0.000000 97 Bq 0.000000 98 Bq 0.000000 99 Bq 0.000000 100 Bq 0.000000 101 Bq 0.000000 102 Bq 0.000000 103 Bq 0.000000 104 Bq 0.000000 105 Bq 0.000000 106 Bq 0.000000 107 Bq 0.000000 108 Bq 0.000000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Li 0.371472 2 Li 0.564002 3 Li 0.527140 4 C -0.519500 5 C -0.018625 6 C 0.021473 7 C 0.036027 8 C -0.515726 9 C -0.032777 10 C 0.024221 11 C 0.028959 12 C -0.507274 13 C -0.035662 14 C 0.027183 15 C 0.028887 16 Li 0.564507 17 Li 0.527353 18 Li 0.371371 19 C -0.515533 20 C -0.507178 21 C -0.519617 22 C -0.032792 23 C -0.018846 24 C -0.035676 25 C 0.024214 26 C 0.021412 27 C 0.027185 28 C 0.028945 29 C 0.035971 30 C 0.028882 85 Bq 0.000000 86 Bq 0.000000 87 Bq 0.000000 88 Bq 0.000000 89 Bq 0.000000 90 Bq 0.000000 91 Bq 0.000000 92 Bq 0.000000 93 Bq 0.000000 94 Bq 0.000000 95 Bq 0.000000 96 Bq 0.000000 97 Bq 0.000000 98 Bq 0.000000 99 Bq 0.000000 100 Bq 0.000000 101 Bq 0.000000 102 Bq 0.000000 103 Bq 0.000000 104 Bq 0.000000 105 Bq 0.000000 106 Bq 0.000000 107 Bq 0.000000 108 Bq 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 16327.8837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0036 Y= 0.0016 Z= 0.0068 Tot= 0.0078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.1813 YY= -191.2081 ZZ= -188.2294 XY= 1.1035 XZ= -0.2152 YZ= 0.9394 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3084 YY= -0.3352 ZZ= 2.6435 XY= 1.1035 XZ= -0.2152 YZ= 0.9394 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0306 YYY= 0.0457 ZZZ= 0.0634 XYY= 0.0095 XXY= -0.0036 XXZ= 0.0234 XZZ= 0.0456 YZZ= -0.0177 YYZ= -0.0096 XYZ= -0.0068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9098.7902 YYYY= -7998.4762 ZZZZ= -6450.8393 XXXY= 83.5336 XXXZ= 22.7267 YYYX= 37.9806 YYYZ= 77.6666 ZZZX= 47.9314 ZZZY= 61.7899 XXYY= -2903.7311 XXZZ= -2603.8631 YYZZ= -2386.2409 XXYZ= 22.3372 YYXZ= 10.3492 ZZXY= 16.1019 N-N= 2.550410079961D+03 E-N=-7.395991977051D+03 KE= 9.856116235549D+02 Test job not archived. 1\1\GINC-CX1-1-12-3\SP\RwB97XD\6-311G(d,p)\C24H54Li6\RZEPA\21-Mar-2013 \0\\# wB97XD/6-311G(d,p) NMR IOp(1/20=1)\\ELF basins. Edit atom types for core/valence\\0,1\Li,0,0.1519267766,-0.7733924904,1.6922557953\Li, 0,1.3643246792,1.2000680736,-0.0010054367\Li,0,-1.4444950263,1.1185218 658,0.2201906365\C,0,2.1605247072,-0.0130177593,1.5818165119\C,0,1.914 7218938,-0.3208930593,3.073937487\C,0,3.1331524166,-0.2159572188,4.004 7601969\C,0,4.2335235042,-1.2253098265,3.6846609034\C,0,0.1437245299,- 2.6527653467,0.5122964556\C,0,1.1472561882,3.4735721149,-0.3275077744\ C,0,0.9776548929,4.9941628238,-0.3522732678\C,0,2.29117856,5.757077605 4,-0.1692308713\C,0,-1.8967298687,-0.1744697257,1.8886863752\C,0,-2.93 04775457,0.9642667095,1.9713967729\C,0,-3.951842476,0.8475302173,3.105 6881195\C,0,-4.9454785206,2.0065341395,3.1463289291\Li,0,-1.3643246792 ,-1.2000680736,0.0010054367\Li,0,1.4444950263,-1.1185218658,-0.2201906 365\Li,0,-0.1512388462,0.773657079,-1.6896099093\C,0,-0.1437245299,2.6 527653467,-0.5122964556\C,0,1.8967298687,0.1744697257,-1.8886863752\C, 0,-2.1603659541,0.0130177593,-1.5816577588\C,0,-1.1472561882,-3.473572 1149,0.3275077744\C,0,-1.9147218938,0.3208930593,-3.073937487\C,0,2.93 04775457,-0.9642667095,-1.9713967729\C,0,-0.9776548929,-4.9941628238,0 .3522732678\C,0,-3.1331524166,0.2159572188,-4.0047601969\C,0,3.9518424 76,-0.8475302173,-3.1056881195\C,0,-2.29117856,-5.7570776054,0.1692308 713\C,0,-4.2335235042,1.2253098265,-3.6846609034\C,0,4.9454785206,-2.0 065341395,-3.1463289291\H,0,2.663507644,0.9962290129,1.5651474298\H,0, 2.9791618489,-0.6988843394,1.2318187062\H,0,1.120003562,0.3660318752,3 .4719845833\H,0,1.5111713546,-1.367393907,3.2001991689\H,0,2.797442395 5,-0.3613751157,5.0645433925\H,0,3.5445876963,0.8240347492,3.936813843 3\H,0,5.0839112784,-1.133074239,4.4009022552\H,0,3.8417736166,-2.26979 98008,3.7476329912\H,0,4.6358040181,-1.0720601069,2.6577396124\H,0,0.5 662196132,-2.9397910646,1.5186856709\H,0,0.8926161154,-3.0995496639,-0 .2031511304\H,0,1.6499216187,3.2126348333,0.6463899603\H,0,1.887733856 2,3.1991937323,-1.129475834\H,0,0.5011837343,5.2829348265,-1.321196736 7\H,0,0.2554338386,5.2862157252,0.454404469\H,0,2.1305203595,6.8611000 157,-0.2104537759\H,0,3.0206493421,5.4873030645,-0.9735273106\H,0,2.76 32046301,5.5138677603,0.8137687114\H,0,-1.417824495,-0.2205610605,2.90 9575046\H,0,-2.4834815576,-1.1351909479,1.8502681098\H,0,-2.4113017864 ,1.9553097857,2.0819948095\H,0,-3.5123608043,1.0285617403,1.0080296646 \H,0,-3.3974764323,0.7872040155,4.0769399681\H,0,-4.4990117097,-0.1230 33701,2.9950900829\H,0,-4.4192647044,2.9815431464,3.3020657816\H,0,-5. 5143440198,2.0803014424,2.1862956373\H,0,-5.6868028721,1.8840825335,3. 9733270707\H,0,-0.5662196132,2.9397910646,-1.5186856709\H,0,-0.8926161 154,3.0995496639,0.2031511304\H,0,1.417824495,0.2205610605,-2.90957504 6\H,0,2.4834815576,1.1351909479,-1.8502681098\H,0,-2.663507644,-0.9962 290129,-1.5651474298\H,0,-2.9791618489,0.6988843394,-1.2318187062\H,0, -1.6499216187,-3.2126348333,-0.6463899603\H,0,-1.8877338562,-3.1991937 323,1.129475834\H,0,-1.120003562,-0.3660318752,-3.4719845833\H,0,-1.51 11713546,1.367393907,-3.2001991689\H,0,2.4113017864,-1.9553097857,-2.0 819948095\H,0,3.5123608043,-1.0285617403,-1.0080296646\H,0,-0.50118373 43,-5.2829348265,1.3211967367\H,0,-0.2554338386,-5.2862157252,-0.45440 4469\H,0,-2.7974423955,0.3613751157,-5.0645433925\H,0,-3.5445876963,-0 .8240347492,-3.9368138433\H,0,3.3974764323,-0.7872040155,-4.0769399681 \H,0,4.4990117097,0.123033701,-2.9950900829\H,0,-2.1305203595,-6.86110 00157,0.2104537759\H,0,-3.0206493421,-5.4873030645,0.9735273106\H,0,-2 .7632046301,-5.5138677603,-0.8137687114\H,0,-5.0839112784,1.133074239, -4.4009022552\H,0,-3.8417736166,2.2697998008,-3.7476329912\H,0,-4.6358 040181,1.0720601069,-2.6577396124\H,0,4.4192647044,-2.9815431464,-3.30 20657816\H,0,5.5143440198,-2.0803014424,-2.1862956373\H,0,5.6868028721 ,-1.8840825335,-3.9733270707\Bq,0,1.3219375848,-0.0593736828,1.0325305 694\Bq,0,0.0071438923,-1.6732054158,0.385399761\Bq,0,-1.2383805035,-0. 0616491448,1.1407473086\Bq,0,1.2383805035,0.0616491448,-1.1407473086\B q,0,-0.0071438923,1.6732054158,-0.385399761\Bq,0,1.6384384732,5.369825 7242,-0.259720174\Bq,0,-1.3219375848,0.0593736828,-1.0325305694\Bq,0,- 4.4467290015,1.4299426531,3.1209813408\Bq,0,2.0552184427,-0.1735701244 ,2.3589132427\Bq,0,2.5363463608,-0.2757542434,3.5232089371\Bq,0,3.6778 874351,-0.7223268897,3.833941794\Bq,0,-0.5147835885,-3.0949987399,0.41 46103429\Bq,0,1.0654453918,4.2338410105,-0.3385675781\Bq,0,0.514783588 5,3.0949987399,-0.4146103429\Bq,0,-2.4394540139,0.408524805,1.94679003 27\Bq,0,-3.4419802356,0.9089676912,2.5376163861\Bq,0,2.4394540139,-0.4 08524805,-1.9467900327\Bq,0,-2.0552184427,0.1735701244,-2.3589132427\B q,0,-1.0654453918,-4.2338410105,0.3385675781\Bq,0,-2.5363463608,0.2757 542434,-3.5232089371\Bq,0,3.4419802356,-0.9089676912,-2.5376163861\Bq, 0,-1.6384384732,-5.3698257242,0.259720174\Bq,0,-3.6778874351,0.7223268 897,-3.833941794\Bq,0,4.4467290015,-1.4299426531,-3.1209813408\\Versio n=EM64L-G09RevC.01\HF=-992.3492308\RMSD=7.559e-09\Dipole=0.0014143,0.0 006202,0.002664\Quadrupole=-1.7162096,-0.2491989,1.9654084,0.8204154,- 0.1599801,0.6984163\PG=C01 [X(C24H54Li6)]\\@ MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 8 hours 11 minutes 5.0 seconds. File lengths (MBytes): RWF= 423 Int= 0 D2E= 0 Chk= 41 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 02:49:12 2013.