Entering Link 1 = C:\G03W\l1.exe PID= 736. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.05, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************** Gaussian 03: x86-Win32-G03RevB.05 8-Nov-2003 15-May-2009 ********************************************** %chk=C:/Ziegler/ccl4.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB --------------------------------------- # hf geom=connectivity pop=full gfprint --------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/11=9,16=1,24=100,25=1,30=1/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ---- ccl4 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 Variables: B1 1.73925 B2 1.73928 B3 1.73965 B4 1.73959 A1 109.45765 A2 109.48554 A3 109.48605 D1 -120.02225 D2 120.01915 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.739251 3 17 0 1.639943 0.000000 -0.579371 4 17 0 -0.820556 1.419971 -0.580292 5 17 0 -0.820450 -1.419965 -0.580288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.739251 0.000000 3 Cl 1.739277 2.839968 0.000000 4 Cl 1.739646 2.840759 2.840841 0.000000 5 Cl 1.739590 2.840721 2.840746 2.839936 0.000000 Stoichiometry CCl4 Framework group C1[X(CCl4)] Deg. of freedom 9 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 6 0 0.000292 0.000001 -0.000007 2 17 0 0.969954 1.265937 0.694367 3 17 0 1.037882 -1.195368 -0.720829 4 17 0 -1.045076 0.671384 -1.217719 5 17 0 -0.962863 -0.741953 1.244183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7919016 1.7908923 1.7908518 Standard basis: STO-3G (5D, 7F) AO basis set: Atom C1 Shell 1 S 3 bf 1 - 1 0.000552371978 0.000002051803 -0.000014034203 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.000552371978 0.000002051803 -0.000014034203 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom Cl2 Shell 3 S 3 bf 6 - 6 1.832946512916 2.392273821903 1.312164146209 0.6013456136D+03 0.1543289673D+00 0.1095358542D+03 0.5353281423D+00 0.2964467686D+02 0.4446345422D+00 Atom Cl2 Shell 4 SP 3 bf 7 - 10 1.832946512916 2.392273821903 1.312164146209 0.3896041889D+02 -0.9996722919D-01 0.1559162750D+00 0.9053563477D+01 0.3995128261D+00 0.6076837186D+00 0.2944499834D+01 0.7001154689D+00 0.3919573931D+00 Atom Cl2 Shell 5 SP 3 bf 11 - 14 1.832946512916 2.392273821903 1.312164146209 0.2129386495D+01 -0.2196203690D+00 0.1058760429D-01 0.5940934274D+00 0.2255954336D+00 0.5951670053D+00 0.2325241410D+00 0.9003984260D+00 0.4620010120D+00 Atom Cl3 Shell 6 S 3 bf 15 - 15 1.961312626389 -2.258918872348 -1.362169180492 0.6013456136D+03 0.1543289673D+00 0.1095358542D+03 0.5353281423D+00 0.2964467686D+02 0.4446345422D+00 Atom Cl3 Shell 7 SP 3 bf 16 - 19 1.961312626389 -2.258918872348 -1.362169180492 0.3896041889D+02 -0.9996722919D-01 0.1559162750D+00 0.9053563477D+01 0.3995128261D+00 0.6076837186D+00 0.2944499834D+01 0.7001154689D+00 0.3919573931D+00 Atom Cl3 Shell 8 SP 3 bf 20 - 23 1.961312626389 -2.258918872348 -1.362169180492 0.2129386495D+01 -0.2196203690D+00 0.1058760429D-01 0.5940934274D+00 0.2255954336D+00 0.5951670053D+00 0.2325241410D+00 0.9003984260D+00 0.4620010120D+00 Atom Cl4 Shell 9 S 3 bf 24 - 24 -1.974907279837 1.268731684461 -2.301154491084 0.6013456136D+03 0.1543289673D+00 0.1095358542D+03 0.5353281423D+00 0.2964467686D+02 0.4446345422D+00 Atom Cl4 Shell 10 SP 3 bf 25 - 28 -1.974907279837 1.268731684461 -2.301154491084 0.3896041889D+02 -0.9996722919D-01 0.1559162750D+00 0.9053563477D+01 0.3995128261D+00 0.6076837186D+00 0.2944499834D+01 0.7001154689D+00 0.3919573931D+00 Atom Cl4 Shell 11 SP 3 bf 29 - 32 -1.974907279837 1.268731684461 -2.301154491084 0.2129386495D+01 -0.2196203690D+00 0.1058760429D-01 0.5940934274D+00 0.2255954336D+00 0.5951670053D+00 0.2325241410D+00 0.9003984260D+00 0.4620010120D+00 Atom Cl5 Shell 12 S 3 bf 33 - 33 -1.819546814285 -1.402087358182 2.351164478615 0.6013456136D+03 0.1543289673D+00 0.1095358542D+03 0.5353281423D+00 0.2964467686D+02 0.4446345422D+00 Atom Cl5 Shell 13 SP 3 bf 34 - 37 -1.819546814285 -1.402087358182 2.351164478615 0.3896041889D+02 -0.9996722919D-01 0.1559162750D+00 0.9053563477D+01 0.3995128261D+00 0.6076837186D+00 0.2944499834D+01 0.7001154689D+00 0.3919573931D+00 Atom Cl5 Shell 14 SP 3 bf 38 - 41 -1.819546814285 -1.402087358182 2.351164478615 0.2129386495D+01 -0.2196203690D+00 0.1058760429D-01 0.5940934274D+00 0.2255954336D+00 0.5951670053D+00 0.2325241410D+00 0.9003984260D+00 0.4620010120D+00 There are 41 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 41 basis functions, 123 primitive gaussians, 41 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 447.1627483178 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 41 RedAO= T NBF= 41 NBsUse= 41 1.00D-06 NBFU= 41 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.22D-01 ExpMax= 6.01D+02 ExpMxC= 6.01D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess 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) Virtual (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 830282. SCF Done: E(RHF) = -1855.66081247 A.U. after 5 cycles Convg = 0.7831D-05 -V/T = 2.0181 S**2 = 0.0000 ********************************************************************** 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) Virtual (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -103.79063-103.79062-103.79050-103.79049 -11.32306 Alpha occ. eigenvalues -- -10.46888 -10.46883 -10.46876 -10.46824 -7.91341 Alpha occ. eigenvalues -- -7.91336 -7.91329 -7.91309 -7.90697 -7.90694 Alpha occ. eigenvalues -- -7.90691 -7.90649 -7.90649 -7.90643 -7.90631 Alpha occ. eigenvalues -- -7.90629 -1.27259 -1.08009 -1.08006 -1.07991 Alpha occ. eigenvalues -- -0.77899 -0.63020 -0.63018 -0.63014 -0.49746 Alpha occ. eigenvalues -- -0.49737 -0.44462 -0.44460 -0.44453 -0.43448 Alpha occ. eigenvalues -- -0.43447 -0.43443 Alpha virt. eigenvalues -- 0.23974 0.30692 0.30719 0.30723 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -103.79063-103.79062-103.79050-103.79049 -11.32306 1 1 C 1S -0.00002 -0.00007 -0.00004 -0.00006 0.99237 2 2S 0.00014 0.00051 0.00032 0.00046 0.03315 3 2PX 0.00007 0.00029 -0.00015 -0.00024 0.00000 4 2PY 0.00035 -0.00008 -0.00017 0.00011 0.00000 5 2PZ 0.00020 -0.00006 0.00030 -0.00020 0.00000 6 2 Cl 1S 0.86490 0.49034 0.01440 0.01896 0.00009 7 2S 0.01369 0.00775 0.00022 0.00030 -0.00037 8 2PX -0.00006 -0.00003 0.00000 0.00000 -0.00025 9 2PY -0.00008 -0.00004 0.00000 0.00000 -0.00032 10 2PZ -0.00004 -0.00002 0.00000 0.00000 -0.00018 11 3S -0.00158 -0.00089 -0.00002 -0.00003 -0.00451 12 3PX 0.00012 0.00008 0.00000 0.00000 0.00242 13 3PY 0.00016 0.00008 0.00000 0.00001 0.00316 14 3PZ 0.00009 0.00005 0.00001 0.00000 0.00174 15 3 Cl 1S -0.49084 0.86460 0.01470 0.01931 0.00009 16 2S -0.00777 0.01368 0.00023 0.00030 -0.00037 17 2PX 0.00003 -0.00006 0.00000 0.00000 -0.00027 18 2PY -0.00004 0.00007 0.00000 0.00000 0.00031 19 2PZ -0.00003 0.00004 0.00000 0.00000 0.00018 20 3S 0.00090 -0.00157 -0.00002 -0.00003 -0.00451 21 3PX -0.00007 0.00013 0.00000 0.00000 0.00259 22 3PY 0.00009 -0.00015 -0.00001 0.00000 -0.00299 23 3PZ 0.00005 -0.00009 0.00001 -0.00001 -0.00180 24 4 Cl 1S -0.00589 -0.02209 -0.18141 0.97755 0.00009 25 2S -0.00009 -0.00035 -0.00287 0.01546 -0.00037 26 2PX 0.00000 0.00000 -0.00001 0.00007 0.00027 27 2PY 0.00000 0.00000 0.00001 -0.00005 -0.00017 28 2PZ 0.00000 0.00000 -0.00002 0.00008 0.00031 29 3S 0.00001 0.00005 0.00033 -0.00178 -0.00450 30 3PX 0.00000 0.00001 0.00002 -0.00015 -0.00261 31 3PY 0.00001 0.00000 -0.00002 0.00009 0.00168 32 3PZ 0.00001 0.00000 0.00004 -0.00017 -0.00304 33 5 Cl 1S -0.00645 -0.02432 0.97760 0.18083 0.00009 34 2S -0.00010 -0.00039 0.01547 0.00286 -0.00037 35 2PX 0.00000 0.00000 0.00006 0.00001 0.00025 36 2PY 0.00000 0.00000 0.00005 0.00001 0.00019 37 2PZ 0.00000 0.00000 -0.00008 -0.00001 -0.00032 38 3S 0.00001 0.00005 -0.00178 -0.00033 -0.00450 39 3PX 0.00000 0.00001 -0.00013 -0.00003 -0.00241 40 3PY 0.00001 0.00000 -0.00011 -0.00002 -0.00185 41 3PZ 0.00001 0.00000 0.00018 0.00003 0.00311 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.46888 -10.46883 -10.46876 -10.46824 -7.91341 1 1 C 1S 0.00001 0.00032 -0.00004 0.00312 -0.00002 2 2S -0.00005 -0.00163 0.00023 -0.01566 0.00018 3 2PX 0.00004 -0.00780 0.00065 0.00082 0.00000 4 2PY -0.00682 -0.00036 -0.00390 0.00000 0.00911 5 2PZ -0.00391 0.00056 0.00680 0.00005 0.00522 6 2 Cl 1S -0.27075 -0.20156 0.01276 -0.16757 -0.00359 7 2S 0.75652 0.56320 -0.03565 0.46828 0.01022 8 2PX -0.00445 -0.00324 0.00020 -0.00277 0.39141 9 2PY -0.00575 -0.00432 0.00031 -0.00360 0.52359 10 2PZ -0.00315 -0.00238 0.00009 -0.00198 0.28751 11 3S 0.03203 0.02381 -0.00150 0.01946 -0.00451 12 3PX -0.00223 -0.00211 0.00014 -0.00135 0.01858 13 3PY -0.00331 -0.00219 -0.00009 -0.00182 0.02498 14 3PZ -0.00182 -0.00116 0.00047 -0.00100 0.01372 15 3 Cl 1S 0.26235 -0.21182 0.01313 -0.16825 0.00343 16 2S -0.73305 0.59185 -0.03670 0.47018 -0.00977 17 2PX 0.00461 -0.00366 0.00023 -0.00297 -0.40043 18 2PY -0.00525 0.00429 -0.00023 0.00342 0.47390 19 2PZ -0.00317 0.00258 -0.00022 0.00206 0.28540 20 3S -0.03104 0.02502 -0.00155 0.01954 0.00431 21 3PX 0.00231 -0.00232 0.00015 -0.00145 -0.01901 22 3PY -0.00306 0.00213 -0.00036 0.00173 0.02262 23 3PZ -0.00183 0.00133 0.00031 0.00104 0.01362 24 4 Cl 1S 0.00287 0.15285 -0.27373 -0.20947 0.00004 25 2S -0.00801 -0.42709 0.76483 0.58535 -0.00011 26 2PX -0.00005 -0.00264 0.00484 0.00371 0.00442 27 2PY 0.00009 0.00174 -0.00308 -0.00239 0.00947 28 2PZ -0.00003 -0.00315 0.00558 0.00433 0.01221 29 3S -0.00034 -0.01812 0.03239 0.02442 0.00005 30 3PX -0.00002 -0.00181 0.00247 0.00192 0.00021 31 3PY -0.00038 0.00085 -0.00179 -0.00120 0.00058 32 3PZ -0.00026 -0.00154 0.00322 0.00219 0.00065 33 5 Cl 1S 0.00307 0.18247 0.25864 -0.20489 0.00004 34 2S -0.00856 -0.50984 -0.72266 0.57255 -0.00012 35 2PX -0.00005 -0.00291 -0.00422 0.00334 0.00444 36 2PY 0.00002 -0.00229 -0.00321 0.00258 0.01576 37 2PZ 0.00010 0.00384 0.00539 -0.00433 0.00134 38 3S -0.00036 -0.02163 -0.03059 0.02388 0.00005 39 3PX -0.00002 -0.00194 -0.00208 0.00174 0.00021 40 3PY -0.00041 -0.00117 -0.00186 0.00130 0.00087 41 3PZ -0.00019 0.00196 0.00313 -0.00218 0.00014 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -7.91336 -7.91329 -7.91309 -7.90697 -7.90694 1 1 C 1S -0.00060 -0.00009 0.00259 0.00000 0.00000 2 2S 0.00512 0.00076 -0.02196 0.00000 0.00000 3 2PX 0.01020 0.00067 0.00239 -0.00002 0.00000 4 2PY 0.00035 -0.00521 -0.00002 0.00045 -0.00007 5 2PZ -0.00064 0.00907 0.00020 0.00026 -0.00001 6 2 Cl 1S -0.00287 -0.00016 0.00177 0.00000 0.00000 7 2S 0.00816 0.00047 -0.00497 0.00000 0.00000 8 2PX 0.33042 0.01932 -0.20237 0.52979 -0.04449 9 2PY 0.41332 0.01668 -0.26873 -0.28670 0.28947 10 2PZ 0.22555 0.02591 -0.14708 -0.21275 -0.46612 11 3S -0.00362 -0.00021 0.00227 0.00001 0.00000 12 3PX 0.01585 0.00093 -0.00966 0.02166 -0.00181 13 3PY 0.01965 0.00073 -0.01287 -0.01171 0.01179 14 3PZ 0.01071 0.00135 -0.00704 -0.00869 -0.01898 15 3 Cl 1S -0.00305 -0.00017 0.00178 0.00000 0.00000 16 2S 0.00866 0.00048 -0.00501 0.00000 0.00000 17 2PX 0.37300 0.02110 -0.21860 -0.50964 0.04283 18 2PY -0.41288 -0.03054 0.25576 -0.34769 -0.24557 19 2PZ -0.25015 -0.00127 0.15454 -0.15267 0.46839 20 3S -0.00384 -0.00021 0.00229 -0.00001 0.00000 21 3PX 0.01787 0.00101 -0.01044 -0.02084 0.00175 22 3PY -0.01962 -0.00152 0.01225 -0.01421 -0.01000 23 3PZ -0.01190 0.00006 0.00740 -0.00624 0.01908 24 4 Cl 1S 0.00172 0.00351 0.00299 0.00000 0.00000 25 2S -0.00493 -0.01000 -0.00845 0.00000 0.00000 26 2PX 0.21359 0.41340 0.36917 -0.00636 0.00215 27 2PY -0.12774 -0.27209 -0.23489 0.22927 -0.39764 28 2PZ 0.23168 0.49298 0.42625 0.13184 -0.22097 29 3S 0.00215 0.00441 0.00381 0.00000 0.00000 30 3PX 0.01026 0.01963 0.01765 -0.00026 0.00009 31 3PY -0.00604 -0.01298 -0.01121 0.00949 -0.01642 32 3PZ 0.01096 0.02352 0.02035 0.00546 -0.00913 33 5 Cl 1S 0.00201 -0.00350 0.00282 0.00000 0.00000 34 2S -0.00575 0.00996 -0.00796 0.00000 0.00000 35 2PX 0.22941 -0.37876 0.32166 -0.00713 -0.00114 36 2PY 0.16643 -0.29967 0.24506 0.27088 0.37305 37 2PZ -0.27916 0.50299 -0.41070 0.15606 0.22169 38 3S 0.00252 -0.00440 0.00359 0.00000 0.00000 39 3PX 0.01101 -0.01797 0.01539 -0.00029 -0.00005 40 3PY 0.00789 -0.01430 0.01170 0.01120 0.01539 41 3PZ -0.01323 0.02400 -0.01960 0.00645 0.00915 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -7.90691 -7.90649 -7.90649 -7.90643 -7.90631 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX -0.00002 -0.00193 -0.00464 0.00008 0.00000 4 2PY -0.00033 0.00241 -0.00105 -0.00458 -0.00014 5 2PZ 0.00058 -0.00426 0.00168 -0.00263 -0.00010 6 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 2S 0.00000 0.00001 0.00003 0.00004 0.00000 8 2PX -0.01083 0.19245 0.48038 -0.24435 -0.01936 9 2PY 0.20424 -0.36551 -0.19068 0.11318 0.22352 10 2PZ -0.35744 0.38771 -0.34914 0.09321 -0.38178 11 3S 0.00000 -0.00002 -0.00005 -0.00009 0.00000 12 3PX -0.00044 0.00748 0.01864 -0.00952 -0.00074 13 3PY 0.00830 -0.01426 -0.00745 0.00432 0.00847 14 3PZ -0.01453 0.01511 -0.01361 0.00357 -0.01446 15 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 2S 0.00000 0.00001 0.00003 -0.00004 0.00000 17 2PX -0.01219 0.18604 0.46183 0.24472 0.01935 18 2PY 0.21629 -0.14293 0.41598 0.15322 -0.21895 19 2PZ -0.37602 0.51455 0.00059 0.05851 0.38970 20 3S 0.00000 -0.00002 -0.00005 0.00009 0.00000 21 3PX -0.00050 0.00723 0.01792 0.00954 0.00074 22 3PY 0.00879 -0.00557 0.01623 0.00587 -0.00830 23 3PZ -0.01529 0.02007 0.00003 0.00223 0.01477 24 4 Cl 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 25 2S 0.00000 -0.00004 -0.00001 0.00000 0.00000 26 2PX -0.43986 -0.23487 0.34332 -0.01176 -0.01429 27 2PY -0.16672 -0.08411 0.13467 0.54098 0.48650 28 2PZ 0.28880 0.12676 -0.22731 0.30824 0.28042 29 3S -0.00001 0.00010 0.00002 0.00000 0.00000 30 3PX -0.01809 -0.00932 0.01358 -0.00046 -0.00055 31 3PY -0.00686 -0.00328 0.00534 0.02124 0.01872 32 3PZ 0.01189 0.00493 -0.00902 0.01210 0.01079 33 5 Cl 1S 0.00000 0.00001 -0.00001 0.00000 0.00000 34 2S 0.00000 0.00003 -0.00004 0.00000 0.00000 35 2PX 0.46770 0.43216 0.10076 -0.01299 0.01324 36 2PY -0.15525 -0.12658 -0.04714 0.56405 -0.44993 37 2PZ 0.27275 0.24259 0.07310 0.32647 -0.25814 38 3S 0.00001 -0.00006 0.00008 0.00000 0.00000 39 3PX 0.01922 0.01709 0.00397 -0.00051 0.00051 40 3PY -0.00639 -0.00497 -0.00191 0.02211 -0.01728 41 3PZ 0.01122 0.00953 0.00297 0.01280 -0.00991 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -7.90629 -1.27259 -1.08009 -1.08006 -1.07991 1 1 C 1S 0.00000 -0.16299 0.00004 0.00000 -0.00001 2 2S 0.00000 0.45602 -0.00015 0.00001 0.00003 3 2PX -0.00173 0.00010 0.19918 0.01111 -0.01085 4 2PY -0.00009 0.00000 0.01500 -0.17391 0.09710 5 2PZ 0.00009 0.00002 -0.00404 -0.09766 -0.17414 6 2 Cl 1S 0.00000 0.03007 0.04355 -0.05772 -0.00177 7 2S 0.00001 -0.10139 -0.14427 0.19121 0.00587 8 2PX -0.25500 0.01910 0.00538 -0.02050 -0.00008 9 2PY 0.14396 0.02494 0.01894 -0.01761 -0.00552 10 2PZ 0.08431 0.01368 0.01098 -0.00955 0.00803 11 3S -0.00002 0.30405 0.48805 -0.64685 -0.01985 12 3PX -0.00962 -0.05178 -0.01727 0.06292 0.00030 13 3PY 0.00541 -0.06762 -0.05822 0.05473 0.01659 14 3PZ 0.00316 -0.03709 -0.03372 0.02969 -0.02400 15 3 Cl 1S 0.00000 0.03007 0.03987 0.06034 -0.00037 16 2S 0.00001 -0.10138 -0.13208 -0.19991 0.00123 17 2PX -0.24830 0.02043 0.00508 0.02179 0.00039 18 2PY -0.15674 -0.02354 -0.01773 -0.01728 -0.00456 19 2PZ -0.08837 -0.01420 -0.01006 -0.01077 0.00856 20 3S -0.00002 0.30402 0.44682 0.67629 -0.00415 21 3PX -0.00937 -0.05540 -0.01633 -0.06696 -0.00116 22 3PY -0.00589 0.06384 0.05440 0.05371 0.01365 23 3PZ -0.00332 0.03850 0.03090 0.03344 -0.02564 24 4 Cl 1S 0.00000 0.03003 -0.04020 -0.00196 0.06012 25 2S -0.00001 -0.10125 0.13319 0.00651 -0.19917 26 2PX 0.50940 -0.02056 0.00532 0.00019 -0.02187 27 2PY 0.20326 0.01320 -0.01036 0.00797 0.00966 28 2PZ -0.33050 -0.02395 0.01766 0.00559 -0.01762 29 3S 0.00002 0.30363 -0.45054 -0.02202 0.67381 30 3PX 0.01958 0.05574 -0.01707 -0.00063 0.06721 31 3PY 0.00782 -0.03580 0.03175 -0.02383 -0.03004 32 3PZ -0.01272 0.06494 -0.05422 -0.01681 0.05478 33 5 Cl 1S 0.00000 0.03004 -0.04328 -0.00066 -0.05797 34 2S -0.00001 -0.10127 0.14339 0.00219 0.19204 35 2PX 0.51359 -0.01895 0.00520 -0.00031 0.02042 36 2PY -0.16295 -0.01460 0.01073 0.00862 0.01061 37 2PZ 0.30623 0.02447 -0.01901 0.00445 -0.01723 38 3S 0.00002 0.30370 -0.48505 -0.00740 -0.64969 39 3PX 0.01971 0.05137 -0.01670 0.00092 -0.06269 40 3PY -0.00627 0.03958 -0.03300 -0.02582 -0.03294 41 3PZ 0.01178 -0.06636 0.05840 -0.01330 0.05359 26 27 28 29 30 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.77899 -0.63020 -0.63018 -0.63014 -0.49746 1 1 C 1S -0.16171 0.00003 0.00000 0.00001 -0.00002 2 2S 0.62162 -0.00014 -0.00002 -0.00002 0.00010 3 2PX 0.00007 0.47642 0.00410 0.01341 0.00017 4 2PY 0.00000 0.00286 0.41797 -0.22919 0.00001 5 2PZ 0.00001 -0.01373 0.22919 0.41774 -0.00002 6 2 Cl 1S -0.03140 -0.01464 -0.02223 -0.00041 0.00000 7 2S 0.09980 0.04550 0.06908 0.00129 0.00000 8 2PX 0.03632 -0.01318 0.09819 -0.00036 0.11334 9 2PY 0.04742 0.08456 0.06041 0.04009 -0.06541 10 2PZ 0.02601 0.04889 0.03314 -0.06736 -0.03892 11 3S -0.41976 -0.21117 -0.32060 -0.00598 -0.00003 12 3PX -0.11308 0.05543 -0.33564 0.00152 -0.41966 13 3PY -0.14761 -0.28908 -0.19748 -0.14208 0.24223 14 3PZ -0.08097 -0.16749 -0.10836 0.23942 0.14411 15 3 Cl 1S -0.03140 -0.01608 0.02122 0.00043 0.00000 16 2S 0.09980 0.04997 -0.06593 -0.00132 0.00000 17 2PX 0.03887 -0.00178 -0.10161 -0.00423 0.10945 18 2PY -0.04477 -0.08863 0.04764 0.04001 0.07324 19 2PZ -0.02700 -0.05091 0.03248 -0.06727 0.03598 20 3S -0.41975 -0.23189 0.30593 0.00614 -0.00003 21 3PX -0.12100 0.01644 0.34755 0.01476 -0.40526 22 3PY 0.13938 0.30314 -0.15382 -0.14181 -0.27122 23 3PZ 0.08404 0.17378 -0.10610 0.23911 -0.13323 24 4 Cl 1S -0.03138 0.01540 0.00009 0.02173 0.00001 25 2S 0.09974 -0.04785 -0.00028 -0.06751 -0.00002 26 2PX -0.03912 -0.00446 -0.00025 0.10186 -0.10897 27 2PY 0.02511 -0.04782 -0.06888 -0.02922 -0.04500 28 2PZ -0.04555 0.08815 -0.03713 0.05267 0.06883 29 3S -0.41948 0.22200 0.00128 0.31323 0.00008 30 3PX 0.12178 0.02560 0.00093 -0.34800 0.40349 31 3PY -0.07819 0.16359 0.24460 0.09495 0.16662 32 3PZ 0.14181 -0.30171 0.13192 -0.17103 -0.25486 33 5 Cl 1S -0.03138 0.01536 0.00093 -0.02174 0.00001 34 2S 0.09975 -0.04772 -0.00289 0.06754 -0.00002 35 2PX -0.03605 -0.01045 0.00343 -0.09813 -0.11364 36 2PY -0.02776 0.05173 -0.06547 -0.03628 0.03718 37 2PZ 0.04655 -0.08528 -0.04292 0.05536 -0.06591 38 3S -0.41951 0.22141 0.01339 -0.31337 0.00009 39 3PX 0.11222 0.04607 -0.01162 0.33585 0.42078 40 3PY 0.08642 -0.17683 0.23292 0.11910 -0.13765 41 3PZ -0.14491 0.29130 0.15174 -0.18023 0.24404 31 32 33 34 35 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.49737 -0.44462 -0.44460 -0.44453 -0.43448 1 1 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 2 2S 0.00000 0.00010 0.00000 0.00001 0.00000 3 2PX 0.00000 -0.20626 -0.00075 -0.00789 0.00003 4 2PY -0.00002 -0.00316 -0.18044 0.10007 -0.00004 5 2PZ -0.00003 0.00725 -0.10001 -0.18049 0.00003 6 2 Cl 1S 0.00000 0.00151 0.00226 0.00005 0.00000 7 2S 0.00000 -0.00396 -0.00595 -0.00013 0.00000 8 2PX -0.00222 -0.13834 0.00933 -0.00534 0.00888 9 2PY 0.06699 0.00645 -0.11387 0.07086 -0.07224 10 2PZ -0.11905 0.00988 -0.06316 -0.12716 0.11929 11 3S 0.00001 0.03128 0.04697 0.00099 0.00000 12 3PX 0.00822 0.51203 -0.04510 0.01982 -0.03313 13 3PY -0.24805 -0.03298 0.41380 -0.26601 0.26939 14 3PZ 0.44083 -0.04188 0.22961 0.47669 -0.44487 15 3 Cl 1S 0.00000 0.00163 -0.00217 -0.00002 0.00000 16 2S 0.00000 -0.00429 0.00572 0.00005 0.00000 17 2PX 0.00564 -0.13732 -0.01067 -0.00564 -0.00880 18 2PY -0.06688 -0.01111 -0.11506 0.07070 0.06834 19 2PZ 0.11900 -0.00027 -0.06319 -0.12729 -0.12604 20 3S -0.00001 0.03388 -0.04515 -0.00036 0.00000 21 3PX -0.02087 0.50715 0.05043 0.02125 0.03282 22 3PY 0.24763 0.05067 0.41952 -0.26522 -0.25486 23 3PZ -0.44063 0.00644 0.22974 0.47726 0.47004 24 4 Cl 1S 0.00000 -0.00155 -0.00001 -0.00224 0.00000 25 2S 0.00000 0.00409 0.00003 0.00589 0.00000 26 2PX -0.00493 -0.13769 -0.00046 0.00413 -0.00620 27 2PY 0.11757 -0.00696 -0.12704 0.06322 0.12465 28 2PZ 0.06905 0.01376 -0.07036 -0.11398 0.07410 29 3S 0.00000 -0.03222 -0.00022 -0.04643 0.00001 30 3PX 0.01827 0.50888 0.00166 -0.02627 0.02313 31 3PY -0.43533 0.03090 0.47644 -0.23017 -0.46486 32 3PZ -0.25569 -0.06028 0.26378 0.41491 -0.27633 33 5 Cl 1S 0.00000 -0.00159 -0.00008 0.00221 0.00000 34 2S 0.00000 0.00419 0.00020 -0.00581 0.00000 35 2PX 0.00152 -0.13811 -0.00021 -0.01421 0.00619 36 2PY -0.11769 0.00318 -0.12674 0.06264 -0.12084 37 2PZ -0.06902 -0.00396 -0.07085 -0.11391 -0.06725 38 3S 0.00001 -0.03306 -0.00160 0.04579 0.00000 39 3PX -0.00563 0.51084 0.00046 0.06310 -0.02310 40 3PY 0.43580 -0.01735 0.47501 -0.22739 0.45065 41 3PZ 0.25555 0.02398 0.26611 0.41455 0.25078 36 37 38 39 40 (A)--O (A)--O (A)--V (A)--V (A)--V EIGENVALUES -- -0.43447 -0.43443 0.23974 0.30692 0.30719 1 1 C 1S 0.00000 0.00000 -0.23247 -0.00006 -0.00001 2 2S 0.00000 0.00000 1.23870 0.00036 0.00006 3 2PX -0.00003 -0.00004 -0.00109 0.06332 -0.10411 4 2PY 0.00020 0.00059 -0.00004 -0.51282 0.91229 5 2PZ 0.00009 -0.00101 -0.00024 0.91798 0.51683 6 2 Cl 1S 0.00000 0.00000 -0.01235 -0.00053 -0.01509 7 2S 0.00000 0.00000 0.03402 0.00146 0.04120 8 2PX -0.14380 0.00461 -0.07305 -0.00107 -0.09853 9 2PY 0.07905 -0.05175 -0.09529 -0.02279 -0.09104 10 2PZ 0.05694 0.08790 -0.05227 0.03057 -0.04935 11 3S -0.00001 0.00000 -0.24114 -0.01054 -0.29837 12 3PX 0.53628 -0.01721 0.30806 0.00457 0.42054 13 3PY -0.29479 0.19297 0.40185 0.09736 0.38831 14 3PZ -0.21233 -0.32779 0.22045 -0.13066 0.21048 15 3 Cl 1S 0.00000 0.00000 -0.01235 -0.00018 0.01678 16 2S 0.00000 0.00000 0.03403 0.00050 -0.04581 17 2PX 0.13904 0.00118 -0.07819 0.00103 0.10905 18 2PY 0.09377 -0.04911 0.09000 -0.01699 -0.09721 19 2PZ 0.04491 0.08316 0.05426 0.03382 -0.05981 20 3S 0.00001 0.00000 -0.24121 -0.00365 0.33174 21 3PX -0.51852 -0.00440 0.32975 -0.00443 -0.46539 22 3PY -0.34968 0.18315 -0.37956 0.07261 0.41467 23 3PZ -0.16748 -0.31013 -0.22884 -0.14457 0.25515 24 4 Cl 1S 0.00000 0.00000 -0.01237 0.01631 -0.00098 25 2S 0.00000 0.00001 0.03409 -0.04456 0.00268 26 2PX 0.00378 0.13866 0.07883 -0.10822 0.00292 27 2PY -0.08198 0.05867 -0.05064 0.05258 0.02844 28 2PZ -0.04847 -0.08751 0.09183 -0.09580 0.02627 29 3S 0.00000 -0.00015 -0.24152 0.32246 -0.01941 30 3PX -0.01408 -0.51718 -0.33243 0.46179 -0.01242 31 3PY 0.30574 -0.21878 0.21355 -0.22425 -0.12159 32 3PZ 0.18076 0.32629 -0.38725 0.40858 -0.11226 33 5 Cl 1S 0.00000 0.00000 -0.01237 -0.01561 -0.00071 34 2S 0.00000 -0.00001 0.03407 0.04263 0.00194 35 2PX 0.00091 -0.14456 0.07259 0.09968 0.00069 36 2PY -0.09039 0.04392 0.05593 0.05665 0.03612 37 2PZ -0.05320 -0.08651 -0.09380 -0.09292 0.01282 38 3S 0.00000 0.00015 -0.24141 -0.30856 -0.01402 39 3PX -0.00341 0.53918 -0.30611 -0.42537 -0.00294 40 3PY 0.33708 -0.16375 -0.23585 -0.24163 -0.15437 41 3PZ 0.19839 0.32258 0.39555 0.39629 -0.05482 41 (A)--V EIGENVALUES -- 0.30723 1 1 C 1S -0.00027 2 2S 0.00154 3 2PX 1.04667 4 2PY 0.12179 5 2PZ -0.00416 6 2 Cl 1S -0.01246 7 2S 0.03403 8 2PX -0.04077 9 2PY -0.09785 10 2PZ -0.05622 11 3S -0.24649 12 3PX 0.17374 13 3PY 0.41761 14 3PZ 0.23994 15 3 Cl 1S -0.01008 16 2S 0.02753 17 2PX -0.03025 18 2PY 0.08246 19 2PZ 0.04694 20 3S -0.19943 21 3PX 0.12887 22 3PY -0.35197 23 3PZ -0.20035 24 4 Cl 1S 0.01073 25 2S -0.02930 26 2PX -0.03519 27 2PY 0.05104 28 2PZ -0.08481 29 3S 0.21216 30 3PX 0.14993 31 3PY -0.21787 32 3PZ 0.36196 33 5 Cl 1S 0.01176 34 2S -0.03211 35 2PX -0.03589 36 2PY -0.05217 37 2PZ 0.09466 38 3S 0.23252 39 3PX 0.15292 40 3PY 0.22262 41 3PZ -0.40397 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.07507 2 2S -0.28412 1.19244 3 2PX 0.00000 -0.00006 0.61978 4 2PY 0.00000 0.00000 0.00000 0.61982 5 2PZ 0.00000 -0.00001 0.00000 -0.00003 0.61985 6 2 Cl 1S -0.00074 -0.00502 0.00454 0.00593 0.00325 7 2S 0.00330 0.01532 -0.01560 -0.02038 -0.01118 8 2PX -0.01995 0.07509 0.04858 0.09576 0.05252 9 2PY -0.02604 0.09800 0.09573 0.10025 0.06859 10 2PZ -0.01428 0.05375 0.05250 0.06859 0.01283 11 3S 0.02788 -0.24576 -0.03691 -0.04817 -0.02642 12 3PX 0.05818 -0.18698 -0.16692 -0.28562 -0.15666 13 3PY 0.07592 -0.24398 -0.28549 -0.32104 -0.20459 14 3PZ 0.04164 -0.13383 -0.15659 -0.20459 -0.06028 15 3 Cl 1S -0.00074 -0.00502 0.00486 -0.00560 -0.00338 16 2S 0.00330 0.01533 -0.01670 0.01924 0.01160 17 2PX -0.02135 0.08035 0.05921 -0.09675 -0.05835 18 2PY 0.02459 -0.09253 -0.09672 0.08670 0.06723 19 2PZ 0.01482 -0.05579 -0.05832 0.06723 0.01575 20 3S 0.02788 -0.24575 -0.03950 0.04548 0.02742 21 3PX 0.06225 -0.20008 -0.19862 0.28858 0.17404 22 3PY -0.07169 0.23038 0.28844 -0.28063 -0.20054 23 3PZ -0.04323 0.13891 0.17395 -0.20054 -0.06898 24 4 Cl 1S -0.00073 -0.00502 -0.00489 0.00314 -0.00570 25 2S 0.00329 0.01533 0.01679 -0.01080 0.01958 26 2PX 0.02150 -0.08092 0.06045 -0.05472 0.09926 27 2PY -0.01380 0.05194 -0.05469 0.01040 -0.06376 28 2PZ 0.02503 -0.09420 0.09919 -0.06376 0.09089 29 3S 0.02788 -0.24563 0.03981 -0.02553 0.04631 30 3PX -0.06269 0.20157 -0.20231 0.16324 -0.29610 31 3PY 0.04024 -0.12933 0.16310 -0.05305 0.19022 32 3PZ -0.07298 0.23457 -0.29584 0.19021 -0.29316 33 5 Cl 1S -0.00073 -0.00502 -0.00450 -0.00347 0.00582 34 2S 0.00329 0.01533 0.01547 0.01193 -0.02001 35 2PX 0.01981 -0.07457 0.04758 0.05573 -0.09345 36 2PY 0.01525 -0.05740 0.05569 0.01818 -0.07200 37 2PZ -0.02558 0.09626 -0.09338 -0.07200 0.09598 38 3S 0.02788 -0.24565 0.03669 0.02822 -0.04732 39 3PX -0.05776 0.18573 -0.16392 -0.16623 0.27875 40 3PY -0.04447 0.14294 -0.16609 -0.07625 0.21478 41 3PZ 0.07457 -0.23969 0.27850 0.21477 -0.30833 6 7 8 9 10 6 2 Cl 1S 2.27817 7 2S -0.81486 2.39011 8 2PX -0.00356 0.00977 2.08851 9 2PY -0.00465 0.01274 -0.03206 2.07122 10 2PZ -0.00255 0.00699 -0.01759 -0.02295 2.10048 11 3S 0.14559 -0.50481 -0.05967 -0.07788 -0.04272 12 3PX 0.01239 -0.03417 -0.39069 0.12616 0.06920 13 3PY 0.01617 -0.04459 0.12616 -0.32268 0.09031 14 3PZ 0.00887 -0.02446 0.06920 0.09031 -0.43779 15 3 Cl 1S -0.00014 0.00053 0.00085 -0.00155 -0.00092 16 2S 0.00053 -0.00195 -0.00259 0.00497 0.00294 17 2PX 0.00076 -0.00231 0.00574 0.00031 -0.00011 18 2PY 0.00161 -0.00514 -0.00073 0.01566 0.01060 19 2PZ 0.00090 -0.00287 -0.00070 0.01057 0.00332 20 3S -0.00127 0.00531 0.01397 -0.02242 -0.01334 21 3PX -0.00343 0.01063 -0.02317 -0.00356 -0.00090 22 3PY -0.00610 0.01995 0.00392 -0.06290 -0.04253 23 3PZ -0.00339 0.01110 0.00339 -0.04228 -0.01343 24 4 Cl 1S -0.00014 0.00052 -0.00132 0.00040 -0.00143 25 2S 0.00052 -0.00195 0.00422 -0.00115 0.00456 26 2PX 0.00126 -0.00404 0.00958 0.00291 0.01188 27 2PY 0.00116 -0.00358 0.00375 0.00623 0.00173 28 2PZ 0.00101 -0.00328 0.01168 0.00089 0.00892 29 3S -0.00127 0.00529 -0.01920 0.00737 -0.02124 30 3PX -0.00475 0.01557 -0.03847 -0.01082 -0.04774 31 3PY -0.00491 0.01550 -0.01685 -0.02547 -0.00873 32 3PZ -0.00370 0.01226 -0.04633 -0.00263 -0.03562 33 5 Cl 1S -0.00014 0.00052 -0.00123 -0.00108 0.00113 34 2S 0.00052 -0.00195 0.00395 0.00348 -0.00349 35 2PX 0.00124 -0.00397 0.00858 0.01169 -0.00360 36 2PY 0.00149 -0.00476 0.01190 0.01006 -0.00166 37 2PZ 0.00042 -0.00124 -0.00280 -0.00077 0.00609 38 3S -0.00127 0.00529 -0.01789 -0.01516 0.01801 39 3PX -0.00470 0.01537 -0.03451 -0.04661 0.01520 40 3PY -0.00581 0.01885 -0.04812 -0.04072 0.00754 41 3PZ -0.00214 0.00642 0.00946 0.00118 -0.02431 11 12 13 14 15 11 3S 2.15657 12 3PX 0.18417 1.73401 13 3PY 0.24034 -0.47971 1.47540 14 3PZ 0.13183 -0.26313 -0.34339 1.91309 15 3 Cl 1S -0.00127 -0.00376 0.00585 0.00348 2.27817 16 2S 0.00531 0.01171 -0.01917 -0.01139 -0.81486 17 2PX 0.01271 -0.02325 -0.00224 -0.00014 -0.00381 18 2PY 0.02336 0.00523 -0.06281 -0.04252 0.00439 19 2PZ 0.01299 0.00414 -0.04227 -0.01345 0.00265 20 3S -0.00177 -0.05920 0.07674 0.04603 0.14559 21 3PX -0.05485 0.09104 0.01955 0.00678 0.01326 22 3PY -0.08075 -0.02612 0.24628 0.16637 -0.01527 23 3PZ -0.04452 -0.01943 0.16484 0.05327 -0.00921 24 4 Cl 1S -0.00127 0.00502 -0.00203 0.00557 -0.00014 25 2S 0.00529 -0.01640 0.00607 -0.01809 0.00052 26 2PX 0.01820 -0.03855 -0.00979 -0.04806 0.00133 27 2PY 0.01840 -0.01582 -0.02486 -0.00783 -0.00140 28 2PZ 0.01427 -0.04665 -0.00173 -0.03615 -0.00046 29 3S -0.00169 0.06645 -0.03609 0.07595 -0.00126 30 3PX -0.06218 0.15115 0.03369 0.18858 -0.00503 31 3PY -0.07403 0.07037 0.09868 0.03912 0.00546 32 3PZ -0.04618 0.18006 0.00192 0.14089 0.00226 33 5 Cl 1S -0.00127 0.00467 0.00393 -0.00481 -0.00014 34 2S 0.00529 -0.01529 -0.01302 0.01516 0.00052 35 2PX 0.01798 -0.03451 -0.04633 0.01619 0.00131 36 2PY 0.02213 -0.04785 -0.04017 0.00850 -0.00107 37 2PZ 0.00779 0.01046 0.00214 -0.02488 -0.00105 38 3S -0.00169 0.06150 0.04923 -0.07268 -0.00127 39 3PX -0.06189 0.13555 0.17982 -0.06754 -0.00498 40 3PY -0.07900 0.18907 0.15870 -0.03837 0.00457 41 3PZ -0.03753 -0.03265 0.00038 0.09648 0.00383 16 17 18 19 20 16 2S 2.39011 17 2PX 0.01045 2.08495 18 2PY -0.01203 0.03239 2.07576 19 2PZ -0.00726 0.01953 -0.02250 2.09950 20 3S -0.50481 -0.06385 0.07354 0.04434 2.15657 21 3PX -0.03656 -0.37668 -0.12747 -0.07686 0.19706 22 3PY 0.04210 -0.12747 -0.34053 0.08852 -0.22694 23 3PZ 0.02539 -0.07686 0.08852 -0.43395 -0.13684 24 4 Cl 1S 0.00052 -0.00134 0.00098 -0.00109 -0.00126 25 2S -0.00195 0.00428 -0.00319 0.00339 0.00529 26 2PX -0.00426 0.01041 -0.01168 0.00361 0.01928 27 2PY 0.00447 -0.01191 0.00840 -0.00109 -0.02081 28 2PZ 0.00135 0.00275 -0.00027 0.00592 -0.00828 29 3S 0.00529 -0.01938 0.01384 -0.01751 -0.00169 30 3PX 0.01648 -0.04184 0.04655 -0.01527 -0.06626 31 3PY -0.01773 0.04823 -0.03405 0.00519 0.07448 32 3PZ -0.00684 -0.00910 -0.00070 -0.02367 0.03922 33 5 Cl 1S 0.00052 -0.00125 -0.00049 0.00147 -0.00127 34 2S -0.00195 0.00401 0.00143 -0.00467 0.00529 35 2PX -0.00419 0.00940 -0.00265 -0.01198 0.01907 36 2PY 0.00329 -0.00347 0.00578 0.00099 -0.01709 37 2PZ 0.00339 -0.01173 0.00014 0.00955 -0.01476 38 3S 0.00529 -0.01807 -0.00868 0.02173 -0.00169 39 3PX 0.01629 -0.03785 0.00983 0.04828 -0.06598 40 3PY -0.01438 0.01570 -0.02360 -0.00579 0.06953 41 3PZ -0.01268 0.04645 0.00036 -0.03811 0.04787 21 22 23 24 25 21 3PX 1.68073 22 3PY 0.48468 1.54329 23 3PZ 0.29225 -0.33657 1.89849 24 4 Cl 1S 0.00506 -0.00359 0.00468 2.27817 25 2S -0.01656 0.01190 -0.01474 -0.81486 2.39011 26 2PX -0.04185 0.04627 -0.01635 0.00384 -0.01052 27 2PY 0.04794 -0.03353 0.00609 -0.00246 0.00676 28 2PZ -0.01018 0.00019 -0.02418 0.00447 -0.01225 29 3S 0.06668 -0.04471 0.07098 0.14560 -0.50483 30 3PX 0.16417 -0.17941 0.06845 -0.01335 0.03682 31 3PY -0.18964 0.13271 -0.02858 0.00857 -0.02363 32 3PZ 0.03093 0.00737 0.09385 -0.01555 0.04286 33 5 Cl 1S 0.00472 0.00237 -0.00570 -0.00014 0.00053 34 2S -0.01545 -0.00719 0.01851 0.00053 -0.00195 35 2PX -0.03777 0.00879 0.04853 -0.00085 0.00261 36 2PY 0.01466 -0.02313 -0.00484 0.00088 -0.00282 37 2PZ 0.04669 0.00131 -0.03865 -0.00157 0.00502 38 3S 0.06173 0.04060 -0.07764 -0.00128 0.00532 39 3PX 0.14842 -0.02996 -0.19103 0.00379 -0.01181 40 3PY -0.06567 0.09167 0.02758 -0.00331 0.01084 41 3PZ -0.17990 -0.00989 0.15064 0.00593 -0.01942 26 27 28 29 30 26 2PX 2.08453 27 2PY 0.01832 2.10131 28 2PZ -0.03323 0.02133 2.07438 29 3S 0.06428 -0.04127 0.07485 2.15655 30 3PX -0.37507 -0.07210 0.13076 -0.19841 1.67461 31 3PY -0.07210 -0.44106 -0.08394 0.12736 0.27414 32 3PZ 0.13076 -0.08394 -0.33510 -0.23099 -0.49719 33 5 Cl 1S -0.00075 -0.00093 0.00159 -0.00128 0.00339 34 2S 0.00228 0.00299 -0.00509 0.00532 -0.01050 35 2PX 0.00574 -0.00035 0.00101 -0.01408 -0.02316 36 2PY 0.00024 0.00332 -0.01056 0.01268 -0.00228 37 2PZ 0.00000 -0.01059 0.01565 -0.02273 0.00234 38 3S -0.01255 -0.01362 0.02308 -0.00184 0.05430 39 3PX -0.02325 0.00272 -0.00637 0.05956 0.09102 40 3PY -0.00153 -0.01340 0.04224 -0.04324 0.01217 41 3PZ 0.00102 0.04244 -0.06283 0.07806 -0.01478 31 32 33 34 35 31 3PY 1.92554 32 3PZ 0.31917 1.52264 33 5 Cl 1S 0.00356 -0.00603 2.27817 34 2S -0.01163 0.01972 -0.81486 2.39011 35 2PX 0.00197 -0.00505 0.00354 -0.00970 2.08884 36 2PY -0.01345 0.04229 0.00272 -0.00747 -0.01866 37 2PZ 0.04250 -0.06286 -0.00457 0.01252 0.03129 38 3S 0.04724 -0.07956 0.14560 -0.50482 0.05924 39 3PX -0.01390 0.03055 -0.01230 0.03393 -0.39203 40 3PY 0.05320 -0.16487 -0.00947 0.02612 0.07341 41 3PZ -0.16613 0.24626 0.01589 -0.04380 -0.12311 36 37 38 39 40 36 2PY 2.09870 37 2PZ 0.02409 2.07267 38 3S 0.04561 -0.07648 2.15655 39 3PX 0.07341 -0.12311 -0.18283 1.73909 40 3PY -0.43081 -0.09479 -0.14076 -0.27915 1.88657 41 3PZ -0.09479 -0.32838 0.23604 0.46811 0.36043 41 41 3PZ 1.49710 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07507 2 2S -0.07057 1.19244 3 2PX 0.00000 0.00000 0.61978 4 2PY 0.00000 0.00000 0.00000 0.61982 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61985 6 2 Cl 1S 0.00000 -0.00002 0.00001 0.00002 0.00001 7 2S 0.00000 0.00037 -0.00036 -0.00062 -0.00019 8 2PX 0.00000 -0.00053 -0.00014 -0.00095 -0.00029 9 2PY 0.00000 -0.00090 -0.00095 -0.00082 -0.00049 10 2PZ 0.00000 -0.00027 -0.00028 -0.00049 0.00001 11 3S 0.00053 -0.05997 -0.00594 -0.01012 -0.00305 12 3PX -0.00106 0.03134 0.00158 0.05096 0.01533 13 3PY -0.00180 0.05339 0.05094 0.03394 0.02614 14 3PZ -0.00054 0.01606 0.01532 0.02614 -0.00344 15 3 Cl 1S 0.00000 -0.00002 0.00002 0.00002 0.00001 16 2S 0.00000 0.00037 -0.00042 -0.00055 -0.00020 17 2PX 0.00000 -0.00061 -0.00024 -0.00097 -0.00035 18 2PY 0.00000 -0.00080 -0.00097 -0.00059 -0.00047 19 2PZ 0.00000 -0.00029 -0.00035 -0.00047 0.00001 20 3S 0.00053 -0.05996 -0.00680 -0.00902 -0.00328 21 3PX -0.00121 0.03588 0.00581 0.05202 0.01892 22 3PY -0.00160 0.04760 0.05200 0.02258 0.02511 23 3PZ -0.00058 0.01731 0.01891 0.02511 -0.00357 24 4 Cl 1S 0.00000 -0.00002 0.00002 0.00001 0.00002 25 2S 0.00000 0.00037 -0.00042 -0.00017 -0.00057 26 2PX 0.00000 -0.00061 -0.00025 -0.00031 -0.00102 27 2PY 0.00000 -0.00025 -0.00031 0.00001 -0.00042 28 2PZ 0.00000 -0.00083 -0.00102 -0.00042 -0.00066 29 3S 0.00053 -0.05990 -0.00690 -0.00284 -0.00935 30 3PX -0.00122 0.03640 0.00639 0.01664 0.05474 31 3PY -0.00050 0.01500 0.01662 -0.00327 0.02258 32 3PZ -0.00166 0.04934 0.05469 0.02258 0.02586 33 5 Cl 1S 0.00000 -0.00002 0.00001 0.00001 0.00002 34 2S 0.00000 0.00037 -0.00036 -0.00021 -0.00060 35 2PX 0.00000 -0.00052 -0.00013 -0.00032 -0.00090 36 2PY 0.00000 -0.00031 -0.00032 0.00000 -0.00054 37 2PZ 0.00000 -0.00087 -0.00090 -0.00054 -0.00075 38 3S 0.00053 -0.05991 -0.00586 -0.00347 -0.00977 39 3PX -0.00104 0.03090 0.00125 0.01725 0.04852 40 3PY -0.00062 0.01832 0.01724 -0.00360 0.02880 41 3PZ -0.00173 0.05152 0.04847 0.02879 0.03013 6 7 8 9 10 6 2 Cl 1S 2.27817 7 2S -0.28015 2.39011 8 2PX 0.00000 0.00000 2.08851 9 2PY 0.00000 0.00000 0.00000 2.07122 10 2PZ 0.00000 0.00000 0.00000 0.00000 2.10048 11 3S 0.00193 -0.11029 0.00000 0.00000 0.00000 12 3PX 0.00000 0.00000 -0.09087 0.00000 0.00000 13 3PY 0.00000 0.00000 0.00000 -0.07505 0.00000 14 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10182 15 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 2S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 3S 0.00000 0.00000 0.00000 0.00001 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00002 0.00000 0.00005 0.00002 23 3PZ 0.00000 0.00001 0.00000 0.00002 0.00000 24 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 2S 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 3S 0.00000 0.00000 0.00001 0.00000 0.00001 30 3PX 0.00000 0.00002 0.00002 0.00000 0.00003 31 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 3PZ 0.00000 0.00001 0.00003 0.00000 0.00002 33 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S 0.00000 0.00000 0.00001 0.00001 0.00000 39 3PX 0.00000 0.00001 0.00002 0.00003 0.00000 40 3PY 0.00000 0.00002 0.00003 0.00002 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 3S 2.15657 12 3PX 0.00000 1.73401 13 3PY 0.00000 0.00000 1.47540 14 3PZ 0.00000 0.00000 0.00000 1.91309 15 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.27817 16 2S 0.00000 0.00000 0.00002 0.00001 -0.28015 17 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PY 0.00001 0.00000 0.00005 0.00002 0.00000 19 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 20 3S -0.00005 -0.00007 -0.00324 -0.00112 0.00193 21 3PX 0.00006 0.00100 0.00003 0.00001 0.00000 22 3PY -0.00341 -0.00005 -0.01291 -0.00607 0.00000 23 3PZ -0.00108 -0.00002 -0.00601 -0.00053 0.00000 24 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 2S 0.00000 0.00002 0.00000 0.00002 0.00000 26 2PX 0.00001 0.00002 0.00000 0.00003 0.00000 27 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 2PZ 0.00000 0.00003 0.00000 0.00002 0.00000 29 3S -0.00005 -0.00229 0.00037 -0.00249 0.00000 30 3PX -0.00215 -0.00475 -0.00042 -0.00759 0.00000 31 3PY -0.00075 -0.00088 0.00072 -0.00046 0.00000 32 3PZ -0.00151 -0.00725 -0.00002 -0.00383 0.00000 33 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00000 0.00001 0.00001 0.00000 0.00000 35 2PX 0.00001 0.00002 0.00003 0.00000 0.00000 36 2PY 0.00001 0.00003 0.00002 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S -0.00005 -0.00204 -0.00169 -0.00068 0.00000 39 3PX -0.00205 -0.00380 -0.00729 -0.00075 0.00000 40 3PY -0.00272 -0.00767 -0.00494 -0.00044 0.00000 41 3PZ 0.00035 -0.00036 0.00000 0.00075 0.00000 16 17 18 19 20 16 2S 2.39011 17 2PX 0.00000 2.08495 18 2PY 0.00000 0.00000 2.07576 19 2PZ 0.00000 0.00000 0.00000 2.09950 20 3S -0.11029 0.00000 0.00000 0.00000 2.15657 21 3PX 0.00000 -0.08761 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 -0.07920 0.00000 0.00000 23 3PZ 0.00000 0.00000 0.00000 -0.10093 0.00000 24 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 2S 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 27 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 28 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 3S 0.00000 0.00001 0.00000 0.00000 -0.00005 30 3PX 0.00002 0.00002 0.00003 0.00000 -0.00236 31 3PY 0.00002 0.00003 0.00001 0.00000 -0.00238 32 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 33 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 36 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S 0.00000 0.00001 0.00000 0.00001 -0.00005 39 3PX 0.00002 0.00002 0.00000 0.00003 -0.00226 40 3PY 0.00000 0.00000 0.00000 0.00000 -0.00054 41 3PZ 0.00001 0.00003 0.00000 0.00002 -0.00161 21 22 23 24 25 21 3PX 1.68073 22 3PY 0.00000 1.54329 23 3PZ 0.00000 0.00000 1.89849 24 4 Cl 1S 0.00000 0.00000 0.00000 2.27817 25 2S 0.00002 0.00001 0.00000 -0.28015 2.39011 26 2PX 0.00002 0.00003 0.00000 0.00000 0.00000 27 2PY 0.00003 0.00001 0.00000 0.00000 0.00000 28 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 3S -0.00238 -0.00143 -0.00060 0.00193 -0.11030 30 3PX -0.00564 -0.00729 -0.00074 0.00000 0.00000 31 3PY -0.00770 -0.00337 -0.00028 0.00000 0.00000 32 3PZ -0.00033 0.00007 0.00079 0.00000 0.00000 33 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00002 0.00000 0.00002 0.00000 0.00000 35 2PX 0.00002 0.00000 0.00003 0.00000 0.00000 36 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PZ 0.00003 0.00000 0.00002 0.00000 0.00000 38 3S -0.00212 0.00032 -0.00261 0.00000 0.00000 39 3PX -0.00458 -0.00028 -0.00785 0.00000 0.00000 40 3PY -0.00062 0.00081 -0.00026 0.00000 0.00001 41 3PZ -0.00739 0.00009 -0.00442 0.00000 0.00002 26 27 28 29 30 26 2PX 2.08453 27 2PY 0.00000 2.10131 28 2PZ 0.00000 0.00000 2.07438 29 3S 0.00000 0.00000 0.00000 2.15655 30 3PX -0.08724 0.00000 0.00000 0.00000 1.67461 31 3PY 0.00000 -0.10258 0.00000 0.00000 0.00000 32 3PZ 0.00000 0.00000 -0.07794 0.00000 0.00000 33 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 38 3S 0.00000 0.00000 0.00001 -0.00006 0.00008 39 3PX 0.00000 0.00000 0.00000 -0.00008 0.00099 40 3PY 0.00000 0.00000 0.00002 -0.00105 0.00001 41 3PZ 0.00000 0.00002 0.00005 -0.00330 0.00003 31 32 33 34 35 31 3PY 1.92554 32 3PZ 0.00000 1.52264 33 5 Cl 1S 0.00000 0.00000 2.27817 34 2S 0.00001 0.00002 -0.28015 2.39011 35 2PX 0.00000 0.00000 0.00000 0.00000 2.08884 36 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 37 2PZ 0.00002 0.00005 0.00000 0.00000 0.00000 38 3S -0.00115 -0.00336 0.00193 -0.11030 0.00000 39 3PX -0.00002 -0.00006 0.00000 0.00000 -0.09118 40 3PY -0.00053 -0.00601 0.00000 0.00000 0.00000 41 3PZ -0.00605 -0.01292 0.00000 0.00000 0.00000 36 37 38 39 40 36 2PY 2.09870 37 2PZ 0.00000 2.07267 38 3S 0.00000 0.00000 2.15655 39 3PX 0.00000 0.00000 0.00000 1.73909 40 3PY -0.10020 0.00000 0.00000 0.00000 1.88657 41 3PZ 0.00000 -0.07638 0.00000 0.00000 0.00000 41 41 3PZ 1.49710 Gross orbital populations: 1 1 1 C 1S 1.99305 2 2S 1.27979 3 2PX 0.87614 4 2PY 0.87617 5 2PZ 0.87618 6 2 Cl 1S 1.99997 7 2S 1.99897 8 2PX 1.99584 9 2PY 1.99315 10 2PZ 1.99770 11 3S 1.95629 12 3PX 1.71324 13 3PY 1.52770 14 3PZ 1.84170 15 3 Cl 1S 1.99997 16 2S 1.99897 17 2PX 1.99529 18 2PY 1.99385 19 2PZ 1.99755 20 3S 1.95630 21 3PX 1.67502 22 3PY 1.57640 23 3PZ 1.83123 24 4 Cl 1S 1.99997 25 2S 1.99897 26 2PX 1.99522 27 2PY 1.99783 28 2PZ 1.99364 29 3S 1.95634 30 3PX 1.67062 31 3PY 1.85063 32 3PZ 1.56155 33 5 Cl 1S 1.99997 34 2S 1.99897 35 2PX 1.99589 36 2PY 1.99743 37 2PZ 1.99337 38 3S 1.95633 39 3PX 1.71687 40 3PY 1.82267 41 3PZ 1.54323 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.985831 0.228894 0.228893 0.228850 0.228855 2 Cl 0.228894 16.895047 -0.033178 -0.033092 -0.033096 3 Cl 0.228893 -0.033178 16.895045 -0.033084 -0.033093 4 Cl 0.228850 -0.033092 -0.033084 16.895279 -0.033184 5 Cl 0.228855 -0.033096 -0.033093 -0.033184 16.895267 Mulliken atomic charges: 1 1 C 0.098677 2 Cl -0.024576 3 Cl -0.024583 4 Cl -0.024769 5 Cl -0.024749 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.098677 2 Cl -0.024576 3 Cl -0.024583 4 Cl -0.024769 5 Cl -0.024749 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 854.6284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0020 Y= 0.0000 Z= 0.0000 Tot= 0.0020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.7584 YY= -53.7562 ZZ= -53.7569 XY= 0.0000 XZ= -0.0001 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0012 YY= 0.0010 ZZ= 0.0002 XY= 0.0000 XZ= -0.0001 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0222 ZZZ= -0.0081 XYY= -0.2099 XXY= 0.0052 XXZ= 0.0310 XZZ= 0.2109 YZZ= 0.0170 YYZ= -0.0226 XYZ= -0.3609 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -324.1517 YYYY= -322.8160 ZZZZ= -322.8274 XXXY= -0.2851 XXXZ= 0.1070 YYYX= 0.2720 YYYZ= 1.7638 ZZZX= -0.0318 ZZZY= -1.7657 XXYY= -105.3153 XXZZ= -105.2939 YYZZ= -106.2752 XXYZ= 0.0055 YYXZ= -0.0755 ZZXY= 0.0131 N-N= 4.471627483178D+02 E-N=-5.280070986364D+03 KE= 1.822584045225D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -103.79063 131.98246 2 (A)--O -103.79062 131.98286 3 (A)--O -103.79050 131.98260 4 (A)--O -103.79049 131.98279 5 (A)--O -11.32306 15.64521 6 (A)--O -10.46888 25.65205 7 (A)--O -10.46883 25.65229 8 (A)--O -10.46876 25.65207 9 (A)--O -10.46824 25.67086 10 (A)--O -7.91341 19.18185 11 (A)--O -7.91336 19.18216 12 (A)--O -7.91329 19.18187 13 (A)--O -7.91309 19.18736 14 (A)--O -7.90697 19.22632 15 (A)--O -7.90694 19.22638 16 (A)--O -7.90691 19.22642 17 (A)--O -7.90649 19.24118 18 (A)--O -7.90649 19.24187 19 (A)--O -7.90643 19.24119 20 (A)--O -7.90631 19.24685 21 (A)--O -7.90629 19.24646 22 (A)--O -1.27259 1.64237 23 (A)--O -1.08009 2.13654 24 (A)--O -1.08006 2.13692 25 (A)--O -1.07991 2.13699 26 (A)--O -0.77899 2.29509 27 (A)--O -0.63020 1.83317 28 (A)--O -0.63018 1.83309 29 (A)--O -0.63014 1.83290 30 (A)--O -0.49746 2.19248 31 (A)--O -0.49737 2.19274 32 (A)--O -0.44462 2.34672 33 (A)--O -0.44460 2.34686 34 (A)--O -0.44453 2.34697 35 (A)--O -0.43448 2.39528 36 (A)--O -0.43447 2.39539 37 (A)--O -0.43443 2.39539 38 (A)--V 0.23974 3.67208 39 (A)--V 0.30692 2.98686 40 (A)--V 0.30719 2.98757 41 (A)--V 0.30723 2.98759 Total kinetic energy from orbitals= 1.822584045225D+03 1|1|UNPC-UNK|SP|RHF|STO-3G|C1Cl4|PCUSER|15-May-2009|0||# HF GEOM=CONNE CTIVITY POP=FULL GFPRINT||ccl4||0,1|C|Cl,1,1.73925053|Cl,1,1.73927686, 2,109.45765339|Cl,1,1.73964648,2,109.48554366,3,-120.02225394,0|Cl,1,1 .73958958,2,109.486049,3,120.01914933,0||Version=x86-Win32-G03RevB.05| State=1-A|HF=-1855.6608125|RMSD=7.831e-006|Dipole=0.0006465,-0.0000282 ,0.0004487|PG=C01 [X(C1Cl4)]||@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri May 15 13:01:34 2009.