Entering Gaussian System, Link 0=g09 Input=/work/sl7514/MSci_project/chelpg_final_complex_opt/chelpg_p1113_m0cccS3/verytight_p1113m0cccS3A1_chelpg_b3lyp_6311gdp_gd3bj.com Output=/work/sl7514/MSci_project/chelpg_final_complex_opt/chelpg_p1113_m0cccS3/verytight_p1113m0cccS3A1_chelpg_b3lyp_6311gdp_gd3bj.log Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/tmp/pbs.1266033.cx1/Gau-29412.inp" -scrdir="/tmp/pbs.1266033.cx1/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29413. 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: ES64L-G09RevD.01 24-Apr-2013 22-Feb-2018 ****************************************** %chk=/work/sl7514/MSci_project/chelpg_final_complex_opt/chelpg_p1113_m0cccS3/ver ytight_p1113m0cccS3A1_chelpg_b3lyp_6311gdp_gd3bj.chk %nprocshared=12 Will use up to 12 processors via shared memory. %mem=40800MB ---------------------------------------------------------------------- # b3lyp/6-311g(d,p) pop=chelpg int=ultrafine empiricaldispersion=gd3bj scf=conver=9 ---------------------------------------------------------------------- 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=-5,75=-5,124=41/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,15=8,20=3,28=1/1,2; 99/5=1,9=1/99; --------------------------------------------------- verytight_p1113m0cccS3A1_chelpg_b3lyp_6311gdp_gd3bj --------------------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 N -0.05115 -0.09591 0. O -2.30518 -0.09088 -1.03002 O 2.34982 -0.24535 0.5868 S -1.6071 -0.20272 0.23837 S 1.03467 -0.39387 1.14815 O -2.07184 -1.20885 1.18834 O 0.73328 -1.52602 2.00917 F -1.98736 1.2054 1.00348 F 0.84078 0.89337 2.14821 N -4.62816 -3.17493 2.56025 O -5.05522 -5.21498 1.25123 O -4.39714 -0.91267 3.52069 S -4.12897 -4.66009 2.2129 S -3.89382 -2.25897 3.65796 O -2.70101 -4.78435 1.99219 O -2.47529 -2.51196 3.83973 F -4.39849 -5.4911 3.59416 F -4.55449 -2.80337 5.05324 N -0.60686 -6.20444 -0.00856 O -2.1141 -5.19709 -1.69625 O 0.44331 -7.51165 1.81041 S -0.95884 -4.92068 -0.87107 S 0.40824 -6.19536 1.22741 O -0.88434 -3.63135 -0.18885 O 0.33953 -5.03052 2.0994 F 0.28747 -4.83282 -1.93578 F 1.86693 -6.01178 0.49191 Na -0.9297 -3.11946 2.09522 P -5.36374 -1.82367 -0.64274 C -5.17865 -0.34671 0.37692 H -6.1573 0.12841 0.47309 H -4.80966 -0.61293 1.36734 H -4.47795 0.33357 -0.10304 C -3.8624 -2.7945 -0.805 H -3.37126 -2.87494 0.15724 H -4.08211 -3.78742 -1.19278 H -3.18023 -2.27641 -1.47557 C -5.81903 -1.26949 -2.31271 H -5.91712 -2.12999 -2.97524 H -6.7609 -0.71922 -2.28783 H -5.0258 -0.62029 -2.68705 C -6.73431 -2.80637 0.03378 H -7.5947 -2.13186 0.10758 H -6.42955 -3.06772 1.04961 C -7.08389 -4.06193 -0.77377 H -6.1889 -4.67276 -0.89887 H -7.43779 -3.78082 -1.77191 C -8.14624 -4.89639 -0.05719 H -9.06077 -4.31925 0.11334 H -8.40816 -5.77901 -0.6456 H -7.76367 -5.23544 0.90713 Stoichiometry C6H16F6N3NaO12PS6(1-) Framework group C1[X(C6H16F6N3NaO12PS6)] Deg. of freedom 147 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.291585 2.863482 -0.980455 2 8 0 0.037559 2.868512 -2.010472 3 8 0 4.692559 2.714037 -0.393657 4 16 0 0.735631 2.756666 -0.742082 5 16 0 3.377410 2.565521 0.167698 6 8 0 0.270898 1.750537 0.207889 7 8 0 3.076013 1.433370 1.028718 8 9 0 0.355375 4.164790 0.023022 9 9 0 3.183518 3.852755 1.167752 10 7 0 -2.285421 -0.215537 1.579798 11 8 0 -2.712483 -2.255587 0.270772 12 8 0 -2.054402 2.046722 2.540239 13 16 0 -1.786237 -1.700698 1.232441 14 16 0 -1.551081 0.700422 2.677509 15 8 0 -0.358271 -1.824956 1.011730 16 8 0 -0.132555 0.447431 2.859277 17 9 0 -2.055758 -2.531715 2.613704 18 9 0 -2.211757 0.156019 4.072787 19 7 0 1.735876 -3.245051 -0.989017 20 8 0 0.228636 -2.237701 -2.676708 21 8 0 2.786042 -4.552265 0.829958 22 16 0 1.383897 -1.961290 -1.851526 23 16 0 2.750979 -3.235969 0.246950 24 8 0 1.458400 -0.671964 -1.169303 25 8 0 2.682261 -2.071128 1.118949 26 9 0 2.630208 -1.873429 -2.916234 27 9 0 4.209662 -3.052387 -0.488550 28 11 0 1.413040 -0.160069 1.114762 29 15 0 -3.021002 1.135724 -1.623197 30 6 0 -2.835914 2.612680 -0.603540 31 1 0 -3.814566 3.087796 -0.507366 32 1 0 -2.466928 2.346463 0.386881 33 1 0 -2.135210 3.292955 -1.083492 34 6 0 -1.519664 0.164889 -1.785450 35 1 0 -1.028521 0.084448 -0.823220 36 1 0 -1.739377 -0.828032 -2.173231 37 1 0 -0.837490 0.682979 -2.456022 38 6 0 -3.476291 1.689904 -3.293162 39 1 0 -3.574386 0.829404 -3.955693 40 1 0 -4.418164 2.240173 -3.268288 41 1 0 -2.683063 2.339101 -3.667506 42 6 0 -4.391579 0.153016 -0.946671 43 1 0 -5.251960 0.827528 -0.872875 44 1 0 -4.086811 -0.108330 0.069159 45 6 0 -4.741156 -1.102538 -1.754225 46 1 0 -3.846167 -1.713368 -1.879328 47 1 0 -5.095056 -0.821426 -2.752368 48 6 0 -5.803507 -1.937004 -1.037647 49 1 0 -6.718034 -1.359864 -0.867119 50 1 0 -6.065424 -2.819617 -1.626051 51 1 0 -5.420931 -2.276047 -0.073330 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0906446 0.0760852 0.0617559 Standard basis: 6-311G(d,p) (5D, 7F) There are 825 symmetry adapted cartesian basis functions of A symmetry. There are 790 symmetry adapted basis functions of A symmetry. 790 basis functions, 1360 primitive gaussians, 825 cartesian basis functions 173 alpha electrons 173 beta electrons nuclear repulsion energy 7149.5438735848 Hartrees. NAtoms= 51 NActive= 51 NUniq= 51 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 7149.3915111498 Hartrees. One-electron integrals computed using PRISM. NBasis= 790 RedAO= T EigKep= 1.72D-03 NBF= 790 NBsUse= 790 1.00D-06 EigRej= -1.00D+00 NBFU= 790 ExpMin= 1.63D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 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. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -4797.81205581 A.U. after 15 cycles NFock= 15 Conv=0.92D-09 -V/T= 2.0019 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) (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) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.04251 -89.04023 -89.03517 -89.02733 -89.01894 Alpha occ. eigenvalues -- -89.01479 -77.07574 -38.30643 -24.62276 -24.61634 Alpha occ. eigenvalues -- -24.60878 -24.60322 -24.59389 -24.59006 -19.06690 Alpha occ. eigenvalues -- -19.06644 -19.06562 -19.06292 -19.06053 -19.05867 Alpha occ. eigenvalues -- -19.05257 -19.04783 -19.04456 -19.04043 -19.04043 Alpha occ. eigenvalues -- -19.03530 -14.26526 -14.25298 -14.23752 -10.15574 Alpha occ. eigenvalues -- -10.14467 -10.13295 -10.13247 -10.11906 -10.11191 Alpha occ. eigenvalues -- -8.10036 -8.09787 -8.09282 -8.08494 -8.07648 Alpha occ. eigenvalues -- -8.07235 -6.57103 -6.06509 -6.06240 -6.06186 Alpha occ. eigenvalues -- -6.06146 -6.05955 -6.05904 -6.05733 -6.05465 Alpha occ. eigenvalues -- -6.05390 -6.04955 -6.04666 -6.04603 -6.04101 Alpha occ. eigenvalues -- -6.03832 -6.03755 -6.03698 -6.03409 -6.03344 Alpha occ. eigenvalues -- -4.73193 -4.73124 -4.73080 -2.06834 -1.17545 Alpha occ. eigenvalues -- -1.16675 -1.16153 -1.15291 -1.14705 -1.13924 Alpha occ. eigenvalues -- -1.05818 -1.04756 -1.04607 -1.03446 -1.03226 Alpha occ. eigenvalues -- -1.02093 -1.00620 -1.00575 -1.00512 -0.96911 Alpha occ. eigenvalues -- -0.96492 -0.95869 -0.95108 -0.94240 -0.93750 Alpha occ. eigenvalues -- -0.86440 -0.85854 -0.84276 -0.78758 -0.73883 Alpha occ. eigenvalues -- -0.68300 -0.66927 -0.65301 -0.65057 -0.64354 Alpha occ. eigenvalues -- -0.63018 -0.56178 -0.55994 -0.54613 -0.53176 Alpha occ. eigenvalues -- -0.51895 -0.51192 -0.50553 -0.49132 -0.46987 Alpha occ. eigenvalues -- -0.46152 -0.45189 -0.44654 -0.44260 -0.44072 Alpha occ. eigenvalues -- -0.43926 -0.43584 -0.42810 -0.42709 -0.42345 Alpha occ. eigenvalues -- -0.41769 -0.41506 -0.40827 -0.40309 -0.39479 Alpha occ. eigenvalues -- -0.39360 -0.39269 -0.38309 -0.37720 -0.37263 Alpha occ. eigenvalues -- -0.37132 -0.36665 -0.36586 -0.36259 -0.36083 Alpha occ. eigenvalues -- -0.35837 -0.35508 -0.35397 -0.35143 -0.34599 Alpha occ. eigenvalues -- -0.34535 -0.34502 -0.34056 -0.33522 -0.33421 Alpha occ. eigenvalues -- -0.33121 -0.33078 -0.32277 -0.31381 -0.31072 Alpha occ. eigenvalues -- -0.30795 -0.30669 -0.29961 -0.29769 -0.29497 Alpha occ. eigenvalues -- -0.29233 -0.29077 -0.28858 -0.28418 -0.28085 Alpha occ. eigenvalues -- -0.27711 -0.27348 -0.26753 -0.26170 -0.25871 Alpha occ. eigenvalues -- -0.25665 -0.25222 -0.24957 -0.24270 -0.24135 Alpha occ. eigenvalues -- -0.23822 -0.23542 -0.22918 -0.22479 -0.22295 Alpha occ. eigenvalues -- -0.21223 -0.21190 -0.19800 Alpha virt. eigenvalues -- 0.06411 0.07314 0.08050 0.08159 0.08779 Alpha virt. eigenvalues -- 0.09026 0.09446 0.09565 0.09835 0.10243 Alpha virt. eigenvalues -- 0.10779 0.11484 0.12244 0.12507 0.13030 Alpha virt. eigenvalues -- 0.13333 0.13721 0.14289 0.14394 0.14657 Alpha virt. eigenvalues -- 0.14889 0.15160 0.15610 0.15716 0.16133 Alpha virt. eigenvalues -- 0.16498 0.16720 0.17002 0.17968 0.18080 Alpha virt. eigenvalues -- 0.18729 0.19229 0.19342 0.19814 0.20146 Alpha virt. eigenvalues -- 0.20487 0.21118 0.21425 0.21816 0.22194 Alpha virt. eigenvalues -- 0.22693 0.22871 0.23352 0.23765 0.25194 Alpha virt. eigenvalues -- 0.25750 0.26005 0.26738 0.26988 0.27763 Alpha virt. eigenvalues -- 0.27907 0.28174 0.28568 0.28717 0.29002 Alpha virt. eigenvalues -- 0.29466 0.29823 0.30093 0.30491 0.30792 Alpha virt. eigenvalues -- 0.30829 0.31656 0.31775 0.32669 0.32939 Alpha virt. eigenvalues -- 0.34151 0.34185 0.35284 0.35796 0.36360 Alpha virt. eigenvalues -- 0.37344 0.37596 0.38085 0.38516 0.38948 Alpha virt. eigenvalues -- 0.39617 0.39907 0.40936 0.41412 0.42068 Alpha virt. eigenvalues -- 0.43410 0.43726 0.45378 0.46399 0.48305 Alpha virt. eigenvalues -- 0.48989 0.49697 0.50638 0.52135 0.53027 Alpha virt. eigenvalues -- 0.53517 0.54325 0.55818 0.56407 0.56524 Alpha virt. eigenvalues -- 0.57547 0.58901 0.59098 0.59258 0.60493 Alpha virt. eigenvalues -- 0.61631 0.61991 0.62376 0.62563 0.62776 Alpha virt. eigenvalues -- 0.63219 0.63632 0.63963 0.64361 0.64833 Alpha virt. eigenvalues -- 0.65417 0.65528 0.66051 0.66288 0.66607 Alpha virt. eigenvalues -- 0.67010 0.67485 0.67854 0.68509 0.68628 Alpha virt. eigenvalues -- 0.68932 0.69229 0.69901 0.70143 0.70805 Alpha virt. eigenvalues -- 0.71454 0.71991 0.72407 0.72817 0.73756 Alpha virt. eigenvalues -- 0.73899 0.74390 0.74958 0.75629 0.77738 Alpha virt. eigenvalues -- 0.78882 0.80007 0.80170 0.81138 0.82065 Alpha virt. eigenvalues -- 0.83106 0.83978 0.85152 0.85655 0.86807 Alpha virt. eigenvalues -- 0.87087 0.88248 0.88704 0.88957 0.89807 Alpha virt. eigenvalues -- 0.90489 0.91217 0.91662 0.92211 0.92558 Alpha virt. eigenvalues -- 0.93316 0.93901 0.94657 0.94936 0.95322 Alpha virt. eigenvalues -- 0.95587 0.96020 0.96527 0.96725 0.97069 Alpha virt. eigenvalues -- 0.97135 0.97275 0.97777 0.98470 0.98589 Alpha virt. eigenvalues -- 0.98984 0.99542 1.00344 1.01005 1.01303 Alpha virt. eigenvalues -- 1.02441 1.02837 1.03209 1.04218 1.04554 Alpha virt. eigenvalues -- 1.05210 1.05555 1.06618 1.07155 1.07547 Alpha virt. eigenvalues -- 1.08905 1.09125 1.09210 1.09909 1.10125 Alpha virt. eigenvalues -- 1.10699 1.11345 1.11398 1.12241 1.12498 Alpha virt. eigenvalues -- 1.12783 1.13636 1.13771 1.14834 1.15370 Alpha virt. eigenvalues -- 1.15524 1.16246 1.16460 1.16507 1.17115 Alpha virt. eigenvalues -- 1.17430 1.18750 1.19127 1.20004 1.20281 Alpha virt. eigenvalues -- 1.20614 1.21230 1.21597 1.22264 1.23119 Alpha virt. eigenvalues -- 1.23437 1.23643 1.24011 1.24596 1.24779 Alpha virt. eigenvalues -- 1.25650 1.25708 1.25926 1.26503 1.26710 Alpha virt. eigenvalues -- 1.27342 1.28123 1.28429 1.29733 1.30443 Alpha virt. eigenvalues -- 1.30723 1.31669 1.31891 1.32180 1.32712 Alpha virt. eigenvalues -- 1.33990 1.35439 1.36308 1.37512 1.37876 Alpha virt. eigenvalues -- 1.38530 1.41749 1.45476 1.45961 1.46994 Alpha virt. eigenvalues -- 1.48439 1.48889 1.49402 1.50258 1.51621 Alpha virt. eigenvalues -- 1.52154 1.53153 1.53849 1.55066 1.55401 Alpha virt. eigenvalues -- 1.56566 1.56801 1.57793 1.58414 1.59649 Alpha virt. eigenvalues -- 1.60479 1.61016 1.61353 1.62281 1.63148 Alpha virt. eigenvalues -- 1.63719 1.64361 1.65290 1.65406 1.66463 Alpha virt. eigenvalues -- 1.68162 1.68511 1.69777 1.70406 1.70632 Alpha virt. eigenvalues -- 1.71235 1.71639 1.72711 1.73540 1.73724 Alpha virt. eigenvalues -- 1.74654 1.75069 1.75835 1.76123 1.77458 Alpha virt. eigenvalues -- 1.77997 1.78592 1.79200 1.79629 1.80115 Alpha virt. eigenvalues -- 1.81889 1.82801 1.83219 1.83936 1.84618 Alpha virt. eigenvalues -- 1.85381 1.86188 1.86801 1.87412 1.88351 Alpha virt. eigenvalues -- 1.89984 1.92475 1.92698 1.93048 1.94872 Alpha virt. eigenvalues -- 1.95933 1.96183 1.96592 1.97069 1.98306 Alpha virt. eigenvalues -- 1.98405 1.99649 2.00723 2.01112 2.02134 Alpha virt. eigenvalues -- 2.04022 2.04479 2.07284 2.10632 2.12471 Alpha virt. eigenvalues -- 2.14930 2.16608 2.17067 2.17326 2.17844 Alpha virt. eigenvalues -- 2.18299 2.21079 2.22628 2.23954 2.24681 Alpha virt. eigenvalues -- 2.24962 2.25304 2.25807 2.26933 2.28105 Alpha virt. eigenvalues -- 2.28495 2.31659 2.32916 2.34296 2.35773 Alpha virt. eigenvalues -- 2.38128 2.39089 2.44398 2.45753 2.47380 Alpha virt. eigenvalues -- 2.47710 2.50224 2.50964 2.51281 2.51847 Alpha virt. eigenvalues -- 2.52534 2.53813 2.55580 2.55984 2.58303 Alpha virt. eigenvalues -- 2.59558 2.60199 2.60657 2.61015 2.61847 Alpha virt. eigenvalues -- 2.61934 2.63027 2.63434 2.64301 2.64743 Alpha virt. eigenvalues -- 2.65585 2.66906 2.68754 2.70066 2.70872 Alpha virt. eigenvalues -- 2.73003 2.73899 2.75294 2.77543 2.80629 Alpha virt. eigenvalues -- 2.82821 2.86781 2.87149 2.87286 2.87685 Alpha virt. eigenvalues -- 2.88156 2.88565 2.88683 2.89077 2.89342 Alpha virt. eigenvalues -- 2.89477 2.89562 2.89898 2.89988 2.90138 Alpha virt. eigenvalues -- 2.90365 2.90627 2.90855 2.90968 2.91600 Alpha virt. eigenvalues -- 2.91964 2.92545 2.92982 2.93347 2.93885 Alpha virt. eigenvalues -- 2.94036 2.94289 2.94877 2.95189 2.95997 Alpha virt. eigenvalues -- 2.97072 2.97436 3.00299 3.04148 3.04572 Alpha virt. eigenvalues -- 3.04880 3.05769 3.05922 3.06821 3.07223 Alpha virt. eigenvalues -- 3.07804 3.08088 3.08544 3.09030 3.09272 Alpha virt. eigenvalues -- 3.09569 3.10259 3.11937 3.13950 3.17675 Alpha virt. eigenvalues -- 3.18854 3.19092 3.20093 3.20365 3.22134 Alpha virt. eigenvalues -- 3.30949 3.35657 3.41579 3.42961 3.47168 Alpha virt. eigenvalues -- 3.48493 3.49283 3.50509 3.51289 3.51600 Alpha virt. eigenvalues -- 3.58977 3.60179 3.61412 3.61869 3.63318 Alpha virt. eigenvalues -- 3.64022 3.75566 3.75623 3.77802 3.78301 Alpha virt. eigenvalues -- 3.79189 3.79438 3.79958 3.80353 3.83431 Alpha virt. eigenvalues -- 3.83723 3.83890 3.84127 3.84250 3.84935 Alpha virt. eigenvalues -- 3.85015 3.85421 3.85572 3.86094 3.86451 Alpha virt. eigenvalues -- 3.86646 3.86830 3.87255 3.87620 3.87996 Alpha virt. eigenvalues -- 3.88666 3.88786 3.89283 3.90175 3.90447 Alpha virt. eigenvalues -- 3.90587 3.91383 3.91633 3.92760 3.93435 Alpha virt. eigenvalues -- 3.93636 3.94729 3.94799 4.01088 4.01964 Alpha virt. eigenvalues -- 4.09652 4.14079 4.14581 4.15752 4.16093 Alpha virt. eigenvalues -- 4.18020 4.18132 4.19541 4.25585 4.27160 Alpha virt. eigenvalues -- 4.28100 4.29582 4.78473 4.81872 4.86128 Alpha virt. eigenvalues -- 4.89474 4.90642 4.91334 4.91679 4.92643 Alpha virt. eigenvalues -- 4.93388 4.94272 4.94855 4.95851 4.96891 Alpha virt. eigenvalues -- 4.97378 4.97869 4.98889 4.99385 5.00132 Alpha virt. eigenvalues -- 5.02448 5.03515 5.03891 5.04608 5.06110 Alpha virt. eigenvalues -- 5.07453 5.10181 5.11068 5.11833 5.12908 Alpha virt. eigenvalues -- 5.14317 5.15538 5.17954 5.18778 5.21121 Alpha virt. eigenvalues -- 5.29520 5.32218 5.35207 5.35289 5.36627 Alpha virt. eigenvalues -- 5.39383 6.16458 6.18131 6.18273 6.19029 Alpha virt. eigenvalues -- 6.19150 6.19325 6.19942 6.20309 6.20623 Alpha virt. eigenvalues -- 6.21069 6.21705 6.21988 6.22308 6.22676 Alpha virt. eigenvalues -- 6.22993 6.23224 6.24175 6.25770 7.19253 Alpha virt. eigenvalues -- 7.92499 7.94161 7.95345 8.00484 8.02646 Alpha virt. eigenvalues -- 8.03864 14.03932 14.08329 14.09905 17.23327 Alpha virt. eigenvalues -- 17.23742 17.24566 17.25921 17.26671 17.27856 Alpha virt. eigenvalues -- 17.30964 17.33986 17.34544 17.40478 17.42121 Alpha virt. eigenvalues -- 17.43506 17.44243 17.44412 17.45501 17.51223 Alpha virt. eigenvalues -- 17.51423 17.52018 23.87760 23.91195 23.92005 Alpha virt. eigenvalues -- 23.95972 23.98308 24.01800 35.41147 35.41820 Alpha virt. eigenvalues -- 35.42278 49.84714 49.84860 49.85161 49.86227 Alpha virt. eigenvalues -- 49.86811 49.87697 49.90678 49.91743 49.92013 Alpha virt. eigenvalues -- 49.94062 49.94573 49.95579 66.77771 66.78489 Alpha virt. eigenvalues -- 66.78853 66.79710 66.79908 66.81081 96.82435 Alpha virt. eigenvalues -- 163.32851 188.95062 188.96870 188.98359 189.03966 Alpha virt. eigenvalues -- 189.06476 189.08040 Condensed to atoms (all electrons): Mulliken charges: 1 1 N -0.647894 2 O -0.511848 3 O -0.440387 4 S 1.280879 5 S 1.231945 6 O -0.564710 7 O -0.525430 8 F -0.322813 9 F -0.325826 10 N -0.754126 11 O -0.493023 12 O -0.471999 13 S 1.264109 14 S 1.259804 15 O -0.506746 16 O -0.502876 17 F -0.303912 18 F -0.313208 19 N -0.650074 20 O -0.485629 21 O -0.453152 22 S 1.245029 23 S 1.241159 24 O -0.557358 25 O -0.539223 26 F -0.319224 27 F -0.328675 28 Na 0.681213 29 P 0.724613 30 C -0.538003 31 H 0.142421 32 H 0.242307 33 H 0.184793 34 C -0.532788 35 H 0.200176 36 H 0.202110 37 H 0.200419 38 C -0.514101 39 H 0.164609 40 H 0.148197 41 H 0.185458 42 C -0.461419 43 H 0.145674 44 H 0.239459 45 C -0.228327 46 H 0.162609 47 H 0.100013 48 C -0.294610 49 H 0.089101 50 H 0.107346 51 H 0.143941 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.647894 2 O -0.511848 3 O -0.440387 4 S 1.280879 5 S 1.231945 6 O -0.564710 7 O -0.525430 8 F -0.322813 9 F -0.325826 10 N -0.754126 11 O -0.493023 12 O -0.471999 13 S 1.264109 14 S 1.259804 15 O -0.506746 16 O -0.502876 17 F -0.303912 18 F -0.313208 19 N -0.650074 20 O -0.485629 21 O -0.453152 22 S 1.245029 23 S 1.241159 24 O -0.557358 25 O -0.539223 26 F -0.319224 27 F -0.328675 28 Na 0.681213 29 P 0.724613 30 C 0.031518 34 C 0.069917 38 C -0.015836 42 C -0.076286 45 C 0.034295 48 C 0.045778 Electronic spatial extent (au): = 19324.0915 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -15.0135 Y= 4.5632 Z= -4.8856 Tot= 16.4346 Quadrupole moment (field-independent basis, Debye-Ang): XX= -284.6151 YY= -321.5938 ZZ= -279.0379 XY= -9.2242 XZ= 27.9918 YZ= -7.5250 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.4672 YY= -26.5115 ZZ= 16.0443 XY= -9.2242 XZ= 27.9918 YZ= -7.5250 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -179.3099 YYY= 70.1253 ZZZ= 2.5458 XYY= -112.0804 XXY= 29.5699 XXZ= -42.8007 XZZ= -0.8568 YZZ= 16.3970 YYZ= 3.3787 XYZ= 30.7218 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11711.3211 YYYY= -8986.7442 ZZZZ= -4843.1631 XXXY= -302.6807 XXXZ= 172.4404 YYYX= 109.8999 YYYZ= 60.0583 ZZZX= 118.8029 ZZZY= -51.4635 XXYY= -3616.2750 XXZZ= -2664.4298 YYZZ= -2261.9486 XXYZ= -23.7133 YYXZ= 10.4175 ZZXY= -12.6071 N-N= 7.149391511150D+03 E-N=-2.570789094058D+04 KE= 4.788779377963D+03 Breneman (CHELPG) radii used. Generate Potential Derived Charges using the Breneman model, NDens= 1. Grid spacing= 0.300 Box extension= 2.800 NStep X,Y,Z= 57 49 47 Total possible points= 131271 Number of Points to Fit= 25833 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at 2.291585 2.863482 -0.980455 Atomic Center 2 is at 0.037559 2.868512 -2.010472 Atomic Center 3 is at 4.692559 2.714037 -0.393657 Atomic Center 4 is at 0.735631 2.756666 -0.742082 Atomic Center 5 is at 3.377410 2.565521 0.167698 Atomic Center 6 is at 0.270898 1.750537 0.207889 Atomic Center 7 is at 3.076013 1.433370 1.028718 Atomic Center 8 is at 0.355375 4.164790 0.023022 Atomic Center 9 is at 3.183518 3.852755 1.167752 Atomic Center 10 is at -2.285421 -0.215537 1.579798 Atomic Center 11 is at -2.712483 -2.255587 0.270772 Atomic Center 12 is at -2.054402 2.046722 2.540239 Atomic Center 13 is at -1.786237 -1.700698 1.232441 Atomic Center 14 is at -1.551081 0.700422 2.677509 Atomic Center 15 is at -0.358271 -1.824956 1.011730 Atomic Center 16 is at -0.132555 0.447431 2.859277 Atomic Center 17 is at -2.055758 -2.531715 2.613704 Atomic Center 18 is at -2.211757 0.156019 4.072787 Atomic Center 19 is at 1.735876 -3.245051 -0.989017 Atomic Center 20 is at 0.228636 -2.237701 -2.676708 Atomic Center 21 is at 2.786042 -4.552265 0.829958 Atomic Center 22 is at 1.383897 -1.961290 -1.851526 Atomic Center 23 is at 2.750979 -3.235969 0.246950 Atomic Center 24 is at 1.458400 -0.671964 -1.169303 Atomic Center 25 is at 2.682261 -2.071128 1.118949 Atomic Center 26 is at 2.630208 -1.873429 -2.916234 Atomic Center 27 is at 4.209662 -3.052387 -0.488550 Atomic Center 28 is at 1.413040 -0.160069 1.114762 Atomic Center 29 is at -3.021002 1.135724 -1.623197 Atomic Center 30 is at -2.835914 2.612680 -0.603540 Atomic Center 31 is at -3.814566 3.087796 -0.507366 Atomic Center 32 is at -2.466928 2.346463 0.386881 Atomic Center 33 is at -2.135210 3.292955 -1.083492 Atomic Center 34 is at -1.519664 0.164889 -1.785450 Atomic Center 35 is at -1.028521 0.084448 -0.823220 Atomic Center 36 is at -1.739377 -0.828032 -2.173231 Atomic Center 37 is at -0.837490 0.682979 -2.456022 Atomic Center 38 is at -3.476291 1.689904 -3.293162 Atomic Center 39 is at -3.574386 0.829404 -3.955693 Atomic Center 40 is at -4.418164 2.240173 -3.268288 Atomic Center 41 is at -2.683063 2.339101 -3.667506 Atomic Center 42 is at -4.391579 0.153016 -0.946671 Atomic Center 43 is at -5.251960 0.827528 -0.872875 Atomic Center 44 is at -4.086811 -0.108330 0.069159 Atomic Center 45 is at -4.741156 -1.102538 -1.754225 Atomic Center 46 is at -3.846167 -1.713368 -1.879328 Atomic Center 47 is at -5.095056 -0.821426 -2.752368 Atomic Center 48 is at -5.803507 -1.937004 -1.037647 Atomic Center 49 is at -6.718034 -1.359864 -0.867119 Atomic Center 50 is at -6.065424 -2.819617 -1.626051 Atomic Center 51 is at -5.420931 -2.276047 -0.073330 25833 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00204 RRMS= 0.02278: ESP charges: 1 1 N -0.793006 2 O -0.579761 3 O -0.535237 4 S 1.465941 5 S 1.469380 6 O -0.677130 7 O -0.667922 8 F -0.313863 9 F -0.315676 10 N -0.789591 11 O -0.552464 12 O -0.550894 13 S 1.418397 14 S 1.388120 15 O -0.631770 16 O -0.615386 17 F -0.291778 18 F -0.292100 19 N -0.780196 20 O -0.565664 21 O -0.560664 22 S 1.407273 23 S 1.498745 24 O -0.652321 25 O -0.686738 26 F -0.304600 27 F -0.323083 28 Na 0.985448 29 P 0.711366 30 C -0.348113 31 H 0.091145 32 H 0.177943 33 H 0.116308 34 C -0.417075 35 H 0.219142 36 H 0.134539 37 H 0.147178 38 C -0.426925 39 H 0.124500 40 H 0.114250 41 H 0.157494 42 C -0.202490 43 H 0.060118 44 H 0.063790 45 C 0.211475 46 H 0.014815 47 H -0.060607 48 C -0.156283 49 H 0.018464 50 H 0.031839 51 H 0.063668 Sum of ESP charges = -1.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 N -0.793006 2 O -0.579761 3 O -0.535237 4 S 1.465941 5 S 1.469380 6 O -0.677130 7 O -0.667922 8 F -0.313863 9 F -0.315676 10 N -0.789591 11 O -0.552464 12 O -0.550894 13 S 1.418397 14 S 1.388120 15 O -0.631770 16 O -0.615386 17 F -0.291778 18 F -0.292100 19 N -0.780196 20 O -0.565664 21 O -0.560664 22 S 1.407273 23 S 1.498745 24 O -0.652321 25 O -0.686738 26 F -0.304600 27 F -0.323083 28 Na 0.985448 29 P 0.711366 30 C 0.037282 34 C 0.083783 38 C -0.030682 42 C -0.078582 45 C 0.165683 48 C -0.042312 Charge= -1.00000 Dipole= -15.0173 4.5573 -4.9178 Tot= 16.4461 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -18.473044 2 Atom -22.445365 3 Atom -22.457915 4 Atom -59.051202 5 Atom -59.059023 6 Atom -22.442594 7 Atom -22.450726 8 Atom -26.677728 9 Atom -26.683393 10 Atom -18.460154 11 Atom -22.438100 12 Atom -22.442103 13 Atom -59.043978 14 Atom -59.046156 15 Atom -22.437314 16 Atom -22.438287 17 Atom -26.663996 18 Atom -26.670282 19 Atom -18.488342 20 Atom -22.464209 21 Atom -22.470155 22 Atom -59.067382 23 Atom -59.071556 24 Atom -22.458452 25 Atom -22.462514 26 Atom -26.692647 27 Atom -26.696514 28 Atom -35.574050 29 Atom -54.159429 30 Atom -14.814635 31 Atom -1.133279 32 Atom -1.144026 33 Atom -1.140482 34 Atom -14.828984 35 Atom -1.154580 36 Atom -1.151145 37 Atom -1.153608 38 Atom -14.791440 39 Atom -1.117883 40 Atom -1.116459 41 Atom -1.119694 42 Atom -14.802870 43 Atom -1.135699 44 Atom -1.145560 45 Atom -14.812576 46 Atom -1.174849 47 Atom -1.168243 48 Atom -14.834205 49 Atom -1.174372 50 Atom -1.175281 51 Atom -1.180963 ----------------------------------------------------------------- 1\1\GINC-CX1-138-5-1\SP\RB3LYP\6-311G(d,p)\C6H16F6N3Na1O12P1S6(1-)\SL7 514\22-Feb-2018\0\\# b3lyp/6-311g(d,p) pop=chelpg int=ultrafine empiri caldispersion=gd3bj scf=conver=9\\verytight_p1113m0cccS3A1_chelpg_b3ly p_6311gdp_gd3bj\\-1,1\N,0,-0.05115089,-0.09590793,0.\O,0,-2.30517689,- 0.09087793,-1.030017\O,0,2.34982311,-0.24535293,0.586798\S,0,-1.607104 89,-0.20272393,0.238373\S,0,1.03467411,-0.39386893,1.148153\O,0,-2.071 83789,-1.20885293,1.188344\O,0,0.73327711,-1.52601993,2.009173\F,0,-1. 98736089,1.20540007,1.003477\F,0,0.84078211,0.89336507,2.148207\N,0,-4 .62815689,-3.17492693,2.560253\O,0,-5.05521889,-5.21497693,1.251227\O, 0,-4.39713789,-0.91266793,3.520694\S,0,-4.12897289,-4.66008793,2.21289 6\S,0,-3.89381689,-2.25896793,3.657964\O,0,-2.70100689,-4.78434593,1.9 92185\O,0,-2.47529089,-2.51195893,3.839732\F,0,-4.39849389,-5.49110493 ,3.594159\F,0,-4.55449289,-2.80337093,5.053242\N,0,-0.60685989,-6.2044 4093,-0.008562\O,0,-2.11409989,-5.19709093,-1.696253\O,0,0.44330611,-7 .51165493,1.810413\S,0,-0.95883889,-4.92067993,-0.871071\S,0,0.4082431 1,-6.19535893,1.227405\O,0,-0.88433589,-3.63135393,-0.188848\O,0,0.339 52511,-5.03051793,2.099404\F,0,0.28747211,-4.83281893,-1.935779\F,0,1. 86692611,-6.01177693,0.491905\Na,0,-0.92969589,-3.11945893,2.095217\P, 0,-5.36373789,-1.82366593,-0.642742\C,0,-5.17864989,-0.34670993,0.3769 15\H,0,-6.15730189,0.12840607,0.473089\H,0,-4.80966389,-0.61292693,1.3 67336\H,0,-4.47794589,0.33356507,-0.103037\C,0,-3.86239989,-2.79450093 ,-0.804995\H,0,-3.37125689,-2.87494193,0.157235\H,0,-4.08211289,-3.787 42193,-1.192776\H,0,-3.18022589,-2.27641093,-1.475567\C,0,-5.81902689, -1.26948593,-2.312707\H,0,-5.91712189,-2.12998593,-2.975238\H,0,-6.760 89989,-0.71921693,-2.287833\H,0,-5.02579889,-0.62028893,-2.687051\C,0, -6.73431489,-2.80637393,0.033784\H,0,-7.59469589,-2.13186193,0.10758\H ,0,-6.42954689,-3.06771993,1.049614\C,0,-7.08389189,-4.06192793,-0.773 77\H,0,-6.18890289,-4.67275793,-0.898873\H,0,-7.43779189,-3.78081593,- 1.771913\C,0,-8.14624289,-4.89639393,-0.057192\H,0,-9.06076989,-4.3192 5393,0.113336\H,0,-8.40815989,-5.77900693,-0.645596\H,0,-7.76366689,-5 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Job cpu time: 0 days 1 hours 46 minutes 19.3 seconds. File lengths (MBytes): RWF= 322 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 14:27:59 2018.