Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/623207/Gau-19395.inp" -scrdir="/scratch/webmo-13362/623207/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19396. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ---------------------------- CCl2 dichlorocarbene triplet ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 C Cl 1 B1 Cl 1 B2 2 A1 Variables: B1 1.6949 B2 1.6949 A1 127.98635 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 1.694903 3 17 0 1.335850 0.000000 -1.043168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.694903 0.000000 3 Cl 1.694903 3.046560 0.000000 Stoichiometry CCl2(3) Framework group C2V[C2(C),SGV(Cl2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.631701 2 17 0 -0.000000 1.523280 -0.111477 3 17 0 -0.000000 -1.523280 -0.111477 --------------------------------------------------------------------- Rotational constants (GHZ): 89.3352140 3.1141988 3.0092957 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 21 alpha electrons 19 beta electrons nuclear repulsion energy 113.8905637768 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 1.78D-02 NBF= 22 6 8 17 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 22 6 8 17 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) Beta Orbitals: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 3-B1. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11549850. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -958.356645283 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0033 = 0.0000 = 0.0000 = 1.0000 = 2.0053 S= 1.0018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0053, after 2.0000 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) Beta Orbitals: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) The electronic state is 3-B1. Alpha occ. eigenvalues -- -101.59537-101.59537 -10.31825 -9.51100 -9.51099 Alpha occ. eigenvalues -- -7.27529 -7.27528 -7.26565 -7.26565 -7.26555 Alpha occ. eigenvalues -- -7.26554 -0.93737 -0.87534 -0.62203 -0.48980 Alpha occ. eigenvalues -- -0.43048 -0.43016 -0.36174 -0.35152 -0.28291 Alpha occ. eigenvalues -- -0.21572 Alpha virt. eigenvalues -- -0.01237 0.07325 0.28160 0.36615 0.38549 Alpha virt. eigenvalues -- 0.40262 0.41296 0.41703 0.45408 0.48006 Alpha virt. eigenvalues -- 0.51977 0.53380 0.63007 0.73490 0.77633 Alpha virt. eigenvalues -- 0.81944 0.81965 0.82545 0.82868 0.90082 Alpha virt. eigenvalues -- 0.95358 0.98415 1.05805 1.09739 1.66101 Alpha virt. eigenvalues -- 1.69796 1.76392 2.12454 2.16261 3.87057 Alpha virt. eigenvalues -- 4.23072 4.29185 Beta occ. eigenvalues -- -101.59343-101.59343 -10.29023 -9.50915 -9.50914 Beta occ. eigenvalues -- -7.27277 -7.27276 -7.26324 -7.26323 -7.26234 Beta occ. eigenvalues -- -7.26233 -0.91533 -0.86297 -0.57518 -0.46977 Beta occ. eigenvalues -- -0.39566 -0.39165 -0.34660 -0.34308 Beta virt. eigenvalues -- -0.12759 -0.05551 0.01524 0.10264 0.28775 Beta virt. eigenvalues -- 0.36994 0.39408 0.41019 0.41915 0.43231 Beta virt. eigenvalues -- 0.45895 0.48527 0.58191 0.60678 0.64427 Beta virt. eigenvalues -- 0.75348 0.80462 0.83061 0.83107 0.83655 Beta virt. eigenvalues -- 0.83980 0.92511 0.96581 1.01044 1.08372 Beta virt. eigenvalues -- 1.11848 1.77538 1.79895 1.83575 2.17268 Beta virt. eigenvalues -- 2.22239 3.91867 4.23677 4.31257 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -101.59537-101.59537 -10.31825 -9.51100 -9.51099 1 1 C 1S 0.00000 0.00001 0.99257 0.00000 -0.00027 2 2S 0.00000 0.00019 0.05038 0.00000 0.00013 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00008 0.00000 0.00000 -0.00096 0.00000 5 2PZ 0.00000 -0.00002 -0.00110 0.00000 0.00035 6 3S 0.00000 -0.00002 -0.01136 0.00000 0.00308 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00009 0.00000 0.00000 0.00172 0.00000 9 3PZ 0.00000 -0.00008 0.00240 0.00000 0.00013 10 4XX 0.00000 -0.00002 -0.00966 0.00000 -0.00020 11 4YY 0.00000 -0.00011 -0.01021 0.00000 -0.00135 12 4ZZ 0.00000 -0.00003 -0.01001 0.00000 -0.00051 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00007 0.00000 0.00000 0.00056 0.00000 16 2 Cl 1S 0.70428 0.70428 -0.00002 -0.20129 -0.20129 17 2S 0.01073 0.01073 -0.00001 0.72286 0.72276 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00003 -0.00003 -0.00004 -0.00390 -0.00394 20 2PZ 0.00002 0.00002 0.00003 0.00200 0.00196 21 3S -0.01491 -0.01487 0.00005 0.05240 0.05204 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00001 0.00002 0.00007 -0.00088 -0.00058 24 3PZ -0.00000 -0.00001 -0.00009 0.00021 0.00041 25 4S 0.00122 0.00106 0.00303 -0.01047 -0.00878 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY -0.00008 0.00003 -0.00181 0.00186 0.00053 28 4PZ 0.00001 0.00002 0.00053 -0.00050 -0.00066 29 5XX 0.00535 0.00536 -0.00019 -0.01158 -0.01187 30 5YY 0.00537 0.00534 -0.00027 -0.01132 -0.01129 31 5ZZ 0.00535 0.00537 -0.00032 -0.01149 -0.01172 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ -0.00000 -0.00001 0.00015 -0.00025 -0.00028 35 3 Cl 1S -0.70428 0.70428 -0.00002 0.20129 -0.20129 36 2S -0.01073 0.01073 -0.00001 -0.72286 0.72276 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY -0.00003 0.00003 0.00004 -0.00390 0.00394 39 2PZ -0.00002 0.00002 0.00003 -0.00200 0.00196 40 3S 0.01491 -0.01487 0.00005 -0.05240 0.05204 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00001 -0.00002 -0.00007 -0.00088 0.00058 43 3PZ 0.00000 -0.00001 -0.00009 -0.00021 0.00041 44 4S -0.00122 0.00106 0.00303 0.01047 -0.00878 45 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 4PY -0.00008 -0.00003 0.00181 0.00186 -0.00053 47 4PZ -0.00001 0.00002 0.00053 0.00050 -0.00066 48 5XX -0.00535 0.00536 -0.00019 0.01158 -0.01187 49 5YY -0.00537 0.00534 -0.00027 0.01132 -0.01129 50 5ZZ -0.00535 0.00537 -0.00032 0.01149 -0.01172 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ -0.00000 0.00001 -0.00015 -0.00025 0.00028 6 7 8 9 10 (A1)--O (B2)--O (B2)--O (A1)--O (A2)--O Eigenvalues -- -7.27529 -7.27528 -7.26565 -7.26565 -7.26555 1 1 C 1S 0.00012 0.00000 0.00000 -0.00007 0.00000 2 2S -0.00176 0.00000 0.00000 -0.00050 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00157 -0.00000 0.00000 0.00000 5 2PZ -0.00066 0.00000 0.00000 -0.00034 0.00000 6 3S 0.00022 0.00000 0.00000 0.00229 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00288 0.00039 0.00000 0.00000 9 3PZ -0.00202 0.00000 0.00000 0.00003 0.00000 10 4XX -0.00021 0.00000 0.00000 -0.00023 0.00000 11 4YY 0.00304 0.00000 0.00000 -0.00022 0.00000 12 4ZZ 0.00061 0.00000 0.00000 0.00038 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00056 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00173 -0.00058 0.00000 0.00000 16 2 Cl 1S -0.00130 -0.00130 -0.00015 -0.00014 0.00000 17 2S 0.00484 0.00474 0.00045 0.00061 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.70082 19 2PY 0.58787 0.58793 0.38072 0.38086 0.00000 20 2PZ -0.38070 -0.38063 0.58835 0.58831 0.00000 21 3S 0.00051 0.00022 -0.00021 0.00014 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.01999 23 3PY 0.01808 0.01826 0.01127 0.01090 0.00000 24 3PZ -0.01153 -0.01142 0.01672 0.01660 0.00000 25 4S -0.00117 -0.00076 0.00094 -0.00134 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 -0.00561 27 4PY -0.00392 -0.00487 -0.00385 -0.00205 0.00000 28 4PZ 0.00333 0.00229 -0.00482 -0.00457 0.00000 29 5XX 0.00024 0.00003 -0.00021 0.00024 0.00000 30 5YY -0.00123 -0.00099 -0.00040 -0.00029 0.00000 31 5ZZ -0.00002 -0.00034 -0.00004 0.00041 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 -0.00023 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00015 34 5YZ 0.00066 0.00076 -0.00002 -0.00010 0.00000 35 3 Cl 1S -0.00130 0.00130 0.00015 -0.00014 0.00000 36 2S 0.00484 -0.00474 -0.00045 0.00061 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 -0.70082 38 2PY -0.58787 0.58793 0.38072 -0.38086 0.00000 39 2PZ -0.38070 0.38063 -0.58835 0.58831 0.00000 40 3S 0.00051 -0.00022 0.00021 0.00014 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 -0.01999 42 3PY -0.01808 0.01826 0.01127 -0.01090 0.00000 43 3PZ -0.01153 0.01142 -0.01672 0.01660 0.00000 44 4S -0.00117 0.00076 -0.00094 -0.00134 0.00000 45 4PX 0.00000 0.00000 0.00000 0.00000 0.00561 46 4PY 0.00392 -0.00487 -0.00385 0.00205 0.00000 47 4PZ 0.00333 -0.00229 0.00482 -0.00457 0.00000 48 5XX 0.00024 -0.00003 0.00021 0.00024 0.00000 49 5YY -0.00123 0.00099 0.00040 -0.00029 0.00000 50 5ZZ -0.00002 0.00034 0.00004 0.00041 0.00000 51 5XY 0.00000 0.00000 0.00000 0.00000 -0.00023 52 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00015 53 5YZ -0.00066 0.00076 -0.00002 0.00010 0.00000 11 12 13 14 15 (B1)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -7.26554 -0.93737 -0.87534 -0.62203 -0.48980 1 1 C 1S 0.00000 -0.11713 0.00000 -0.16126 0.00000 2 2S 0.00000 0.24199 0.00000 0.35252 0.00000 3 2PX -0.00042 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.17244 0.00000 0.36077 5 2PZ 0.00000 -0.07747 0.00000 -0.01516 0.00000 6 3S 0.00000 0.18736 0.00000 0.41230 0.00000 7 3PX 0.00132 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.02807 0.00000 0.13493 9 3PZ 0.00000 -0.02773 0.00000 -0.01911 0.00000 10 4XX 0.00000 -0.01029 0.00000 -0.00671 0.00000 11 4YY 0.00000 0.01208 0.00000 -0.00200 0.00000 12 4ZZ 0.00000 -0.00265 0.00000 -0.00575 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00027 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01621 0.00000 -0.01696 16 2 Cl 1S 0.00000 0.04983 0.05874 -0.03499 -0.01560 17 2S 0.00000 -0.22250 -0.26270 0.15856 0.07359 18 2PX 0.70086 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.04075 0.02331 0.10061 0.14070 20 2PZ 0.00000 -0.01670 -0.01478 -0.04935 -0.10573 21 3S 0.00000 0.44831 0.53681 -0.33625 -0.14689 22 3PX 0.01978 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.09528 -0.05664 -0.24501 -0.35576 24 3PZ 0.00000 0.03964 0.03588 0.12037 0.26769 25 4S 0.00000 0.12460 0.18890 -0.22627 -0.15837 26 4PX -0.00544 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00494 -0.00291 -0.03834 -0.09754 28 4PZ 0.00000 -0.00227 0.00054 0.02204 0.08127 29 5XX 0.00000 -0.01393 -0.01236 -0.00851 -0.01246 30 5YY 0.00000 0.01802 0.00690 0.03100 0.02570 31 5ZZ 0.00000 -0.00666 -0.00505 -0.00085 0.00265 32 5XY -0.00020 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00007 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 -0.01616 -0.01398 -0.01993 -0.02780 35 3 Cl 1S 0.00000 0.04983 -0.05874 -0.03499 0.01560 36 2S 0.00000 -0.22250 0.26270 0.15856 -0.07359 37 2PX 0.70086 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 -0.04075 0.02331 -0.10061 0.14070 39 2PZ 0.00000 -0.01670 0.01478 -0.04935 0.10573 40 3S 0.00000 0.44831 -0.53681 -0.33625 0.14689 41 3PX 0.01978 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.09528 -0.05664 0.24501 -0.35576 43 3PZ 0.00000 0.03964 -0.03588 0.12037 -0.26769 44 4S 0.00000 0.12460 -0.18890 -0.22627 0.15837 45 4PX -0.00544 0.00000 0.00000 0.00000 0.00000 46 4PY 0.00000 -0.00494 -0.00291 0.03834 -0.09754 47 4PZ 0.00000 -0.00227 -0.00054 0.02204 -0.08127 48 5XX 0.00000 -0.01393 0.01236 -0.00851 0.01246 49 5YY 0.00000 0.01802 -0.00690 0.03100 -0.02570 50 5ZZ 0.00000 -0.00666 0.00505 -0.00085 -0.00265 51 5XY 0.00020 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00007 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.01616 -0.01398 0.01993 -0.02780 16 17 18 19 20 (A1)--O (B1)--O (A2)--O (B2)--O (A1)--O Eigenvalues -- -0.43048 -0.43016 -0.36174 -0.35152 -0.28291 1 1 C 1S -0.04246 0.00000 0.00000 0.00000 -0.09139 2 2S 0.10642 0.00000 0.00000 0.00000 0.19496 3 2PX 0.00000 0.35917 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.03896 0.00000 5 2PZ 0.33646 0.00000 0.00000 0.00000 0.39772 6 3S 0.11631 0.00000 0.00000 0.00000 0.43752 7 3PX 0.00000 0.20055 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.01854 0.00000 9 3PZ 0.19739 0.00000 0.00000 0.00000 0.27016 10 4XX 0.00371 0.00000 0.00000 0.00000 0.00462 11 4YY 0.00921 0.00000 0.00000 0.00000 -0.03310 12 4ZZ -0.02282 0.00000 0.00000 0.00000 -0.00122 13 4XY 0.00000 0.00000 0.02530 0.00000 0.00000 14 4XZ 0.00000 -0.01514 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02300 0.00000 16 2 Cl 1S 0.00220 0.00000 0.00000 -0.00049 -0.00604 17 2S -0.01048 0.00000 0.00000 0.00084 0.02168 18 2PX 0.00000 -0.16071 -0.20786 0.00000 0.00000 19 2PY -0.10291 0.00000 0.00000 -0.12902 -0.03819 20 2PZ -0.12296 0.00000 0.00000 -0.16670 0.15902 21 3S 0.02071 0.00000 0.00000 -0.00764 -0.07826 22 3PX 0.00000 0.40938 0.53764 0.00000 0.00000 23 3PY 0.26030 0.00000 0.00000 0.33630 0.10530 24 3PZ 0.31336 0.00000 0.00000 0.43113 -0.42037 25 4S 0.04261 0.00000 0.00000 -0.00360 0.00912 26 4PX 0.00000 0.17441 0.27210 0.00000 0.00000 27 4PY 0.09794 0.00000 0.00000 0.16710 0.02932 28 4PZ 0.14535 0.00000 0.00000 0.21921 -0.24567 29 5XX 0.00322 0.00000 0.00000 0.00142 -0.00222 30 5YY -0.02527 0.00000 0.00000 -0.01253 -0.01631 31 5ZZ 0.02042 0.00000 0.00000 0.00692 0.01404 32 5XY 0.00000 -0.02825 -0.00775 0.00000 0.00000 33 5XZ 0.00000 0.01255 0.00499 0.00000 0.00000 34 5YZ -0.01574 0.00000 0.00000 0.00132 -0.01431 35 3 Cl 1S 0.00220 0.00000 0.00000 0.00049 -0.00604 36 2S -0.01048 0.00000 0.00000 -0.00084 0.02168 37 2PX 0.00000 -0.16071 0.20786 0.00000 0.00000 38 2PY 0.10291 0.00000 0.00000 -0.12902 0.03819 39 2PZ -0.12296 0.00000 0.00000 0.16670 0.15902 40 3S 0.02071 0.00000 0.00000 0.00764 -0.07826 41 3PX 0.00000 0.40938 -0.53764 0.00000 0.00000 42 3PY -0.26030 0.00000 0.00000 0.33630 -0.10530 43 3PZ 0.31336 0.00000 0.00000 -0.43113 -0.42037 44 4S 0.04261 0.00000 0.00000 0.00360 0.00912 45 4PX 0.00000 0.17441 -0.27210 0.00000 0.00000 46 4PY -0.09794 0.00000 0.00000 0.16710 -0.02932 47 4PZ 0.14535 0.00000 0.00000 -0.21921 -0.24567 48 5XX 0.00322 0.00000 0.00000 -0.00142 -0.00222 49 5YY -0.02527 0.00000 0.00000 0.01253 -0.01631 50 5ZZ 0.02042 0.00000 0.00000 -0.00692 0.01404 51 5XY 0.00000 0.02825 -0.00775 0.00000 0.00000 52 5XZ 0.00000 0.01255 -0.00499 0.00000 0.00000 53 5YZ 0.01574 0.00000 0.00000 0.00132 0.01431 21 22 23 24 25 (B1)--O (A1)--V (B2)--V (A1)--V (B2)--V Eigenvalues -- -0.21572 -0.01237 0.07325 0.28160 0.36615 1 1 C 1S 0.00000 -0.12791 0.00000 0.01245 0.00000 2 2S 0.00000 0.22740 0.00000 -0.14121 0.00000 3 2PX 0.57481 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.57798 0.00000 -0.23099 5 2PZ 0.00000 -0.39599 0.00000 -0.11738 0.00000 6 3S 0.00000 1.34438 0.00000 -0.91843 0.00000 7 3PX 0.46857 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 1.23151 0.00000 -0.10125 9 3PZ 0.00000 -0.63810 0.00000 0.32941 0.00000 10 4XX 0.00000 -0.00206 0.00000 0.03446 0.00000 11 4YY 0.00000 -0.02875 0.00000 -0.11651 0.00000 12 4ZZ 0.00000 -0.00123 0.00000 0.00125 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00153 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00672 0.00000 0.02386 16 2 Cl 1S 0.00000 -0.01656 -0.01915 -0.04154 -0.04192 17 2S 0.00000 0.08065 0.09342 0.04160 0.04516 18 2PX 0.13328 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.13289 -0.07552 -0.07512 0.11203 20 2PZ 0.00000 0.02140 0.05711 -0.04056 0.01745 21 3S 0.00000 -0.16528 -0.19430 -0.85743 -0.86596 22 3PX -0.35496 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.36124 0.19959 0.29241 -0.40306 24 3PZ 0.00000 -0.06005 -0.15130 0.12904 -0.08050 25 4S 0.00000 -0.50551 -0.76488 1.39330 1.20871 26 4PX -0.25615 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.65404 0.74457 -0.61428 0.24666 28 4PZ 0.00000 -0.14773 -0.49838 0.06357 0.18671 29 5XX 0.00000 -0.03135 -0.05705 -0.02816 -0.00982 30 5YY 0.00000 0.10180 0.06276 -0.10816 -0.13177 31 5ZZ 0.00000 -0.04947 0.01797 -0.06994 -0.05391 32 5XY -0.04691 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.02448 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 -0.03215 -0.10913 0.10725 0.08188 35 3 Cl 1S 0.00000 -0.01656 0.01915 -0.04154 0.04192 36 2S 0.00000 0.08065 -0.09342 0.04160 -0.04516 37 2PX 0.13328 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.13289 -0.07552 0.07512 0.11203 39 2PZ 0.00000 0.02140 -0.05711 -0.04056 -0.01745 40 3S 0.00000 -0.16528 0.19430 -0.85743 0.86596 41 3PX -0.35496 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 -0.36124 0.19959 -0.29241 -0.40306 43 3PZ 0.00000 -0.06005 0.15130 0.12904 0.08050 44 4S 0.00000 -0.50551 0.76488 1.39330 -1.20871 45 4PX -0.25615 0.00000 0.00000 0.00000 0.00000 46 4PY 0.00000 -0.65404 0.74457 0.61428 0.24666 47 4PZ 0.00000 -0.14773 0.49838 0.06357 -0.18671 48 5XX 0.00000 -0.03135 0.05705 -0.02816 0.00982 49 5YY 0.00000 0.10180 -0.06276 -0.10816 0.13177 50 5ZZ 0.00000 -0.04947 -0.01797 -0.06994 0.05391 51 5XY 0.04691 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.02448 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.03215 -0.10913 -0.10725 0.08188 26 27 28 29 30 (A1)--V (B1)--V (A1)--V (B2)--V (A2)--V Eigenvalues -- 0.38549 0.40262 0.41296 0.41703 0.45408 1 1 C 1S 0.02707 0.00000 0.00560 0.00000 0.00000 2 2S -0.11634 0.00000 -0.22261 0.00000 0.00000 3 2PX 0.00000 -0.24101 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.12056 0.00000 5 2PZ 0.12629 0.00000 -0.17483 0.00000 0.00000 6 3S 0.72097 0.00000 0.07141 0.00000 0.00000 7 3PX 0.00000 -0.04907 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.25946 0.00000 9 3PZ -0.09321 0.00000 -0.06588 0.00000 0.00000 10 4XX -0.04217 0.00000 -0.00418 0.00000 0.00000 11 4YY 0.08913 0.00000 -0.07504 0.00000 0.00000 12 4ZZ -0.02452 0.00000 0.00944 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.02954 14 4XZ 0.00000 0.01549 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.09909 0.00000 16 2 Cl 1S -0.01930 0.00000 -0.01086 -0.00656 0.00000 17 2S 0.03575 0.00000 0.00675 -0.00662 0.00000 18 2PX 0.00000 0.20188 0.00000 0.00000 0.20816 19 2PY 0.17678 0.00000 0.08265 -0.09999 0.00000 20 2PZ -0.08099 0.00000 0.17711 0.18325 0.00000 21 3S -0.36117 0.00000 -0.23859 -0.16958 0.00000 22 3PX 0.00000 -0.78313 0.00000 0.00000 -0.81821 23 3PY -0.67044 0.00000 -0.30276 0.40323 0.00000 24 3PZ 0.32166 0.00000 -0.69537 -0.70666 0.00000 25 4S 0.26307 0.00000 0.32202 0.45147 0.00000 26 4PX 0.00000 0.86410 0.00000 0.00000 0.93946 27 4PY 0.83785 0.00000 0.27962 -0.65817 0.00000 28 4PZ -0.46385 0.00000 0.78817 0.84017 0.00000 29 5XX -0.03681 0.00000 0.01739 0.01759 0.00000 30 5YY -0.04288 0.00000 -0.02184 -0.10813 0.00000 31 5ZZ 0.01393 0.00000 -0.05652 0.03314 0.00000 32 5XY 0.00000 0.03787 0.00000 0.00000 0.06493 33 5XZ 0.00000 -0.03633 0.00000 0.00000 -0.01138 34 5YZ -0.06432 0.00000 0.05678 0.01895 0.00000 35 3 Cl 1S -0.01930 0.00000 -0.01086 0.00656 0.00000 36 2S 0.03575 0.00000 0.00675 0.00662 0.00000 37 2PX 0.00000 0.20188 0.00000 0.00000 -0.20816 38 2PY -0.17678 0.00000 -0.08265 -0.09999 0.00000 39 2PZ -0.08099 0.00000 0.17711 -0.18325 0.00000 40 3S -0.36117 0.00000 -0.23859 0.16958 0.00000 41 3PX 0.00000 -0.78313 0.00000 0.00000 0.81821 42 3PY 0.67044 0.00000 0.30276 0.40323 0.00000 43 3PZ 0.32166 0.00000 -0.69537 0.70666 0.00000 44 4S 0.26307 0.00000 0.32202 -0.45147 0.00000 45 4PX 0.00000 0.86410 0.00000 0.00000 -0.93946 46 4PY -0.83785 0.00000 -0.27962 -0.65817 0.00000 47 4PZ -0.46385 0.00000 0.78817 -0.84017 0.00000 48 5XX -0.03681 0.00000 0.01739 -0.01759 0.00000 49 5YY -0.04288 0.00000 -0.02184 0.10813 0.00000 50 5ZZ 0.01393 0.00000 -0.05652 -0.03314 0.00000 51 5XY 0.00000 -0.03787 0.00000 0.00000 0.06493 52 5XZ 0.00000 -0.03633 0.00000 0.00000 0.01138 53 5YZ 0.06432 0.00000 -0.05678 0.01895 0.00000 31 32 33 34 35 (B2)--V (A1)--V (B1)--V (B2)--V (A2)--V Eigenvalues -- 0.48006 0.51977 0.53380 0.63007 0.73490 1 1 C 1S 0.00000 0.03937 0.00000 0.00000 0.00000 2 2S 0.00000 -0.16683 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.99121 0.00000 0.00000 4 2PY -0.21835 0.00000 0.00000 -0.81512 0.00000 5 2PZ 0.00000 -0.95615 0.00000 0.00000 0.00000 6 3S 0.00000 -0.26403 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.30815 0.00000 0.00000 8 3PY 0.66327 0.00000 0.00000 2.58227 0.00000 9 3PZ 0.00000 1.37944 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.03083 0.00000 0.00000 0.00000 11 4YY 0.00000 0.05604 0.00000 0.00000 0.00000 12 4ZZ 0.00000 -0.02398 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.25151 14 4XZ 0.00000 0.00000 -0.00526 0.00000 0.00000 15 4YZ 0.12712 0.00000 0.00000 0.05037 0.00000 16 2 Cl 1S -0.01491 0.00230 0.00000 0.02374 0.00000 17 2S 0.00150 0.00434 0.00000 -0.00814 0.00000 18 2PX 0.00000 0.00000 -0.03501 0.00000 -0.02974 19 2PY -0.11296 -0.01154 0.00000 0.08536 0.00000 20 2PZ -0.10214 -0.01313 0.00000 0.02916 0.00000 21 3S -0.34433 0.06175 0.00000 0.56419 0.00000 22 3PX 0.00000 0.00000 0.14801 0.00000 0.10642 23 3PY 0.50181 0.01526 0.00000 -0.28844 0.00000 24 3PZ 0.40005 0.07705 0.00000 -0.13860 0.00000 25 4S 0.25920 0.22243 0.00000 -2.07608 0.00000 26 4PX 0.00000 0.00000 -0.47851 0.00000 -0.07501 27 4PY -0.62308 -0.29182 0.00000 1.17300 0.00000 28 4PZ -0.62881 -0.27195 0.00000 -0.47203 0.00000 29 5XX 0.06204 -0.06484 0.00000 -0.03063 0.00000 30 5YY -0.30392 -0.02054 0.00000 -0.16656 0.00000 31 5ZZ 0.13277 0.12213 0.00000 0.26829 0.00000 32 5XY 0.00000 0.00000 -0.15637 0.00000 0.55256 33 5XZ 0.00000 0.00000 0.09360 0.00000 -0.34654 34 5YZ -0.03778 -0.17878 0.00000 -0.07737 0.00000 35 3 Cl 1S 0.01491 0.00230 0.00000 -0.02374 0.00000 36 2S -0.00150 0.00434 0.00000 0.00814 0.00000 37 2PX 0.00000 0.00000 -0.03501 0.00000 0.02974 38 2PY -0.11296 0.01154 0.00000 0.08536 0.00000 39 2PZ 0.10214 -0.01313 0.00000 -0.02916 0.00000 40 3S 0.34433 0.06175 0.00000 -0.56419 0.00000 41 3PX 0.00000 0.00000 0.14801 0.00000 -0.10642 42 3PY 0.50181 -0.01526 0.00000 -0.28844 0.00000 43 3PZ -0.40005 0.07705 0.00000 0.13860 0.00000 44 4S -0.25920 0.22243 0.00000 2.07608 0.00000 45 4PX 0.00000 0.00000 -0.47851 0.00000 0.07501 46 4PY -0.62308 0.29182 0.00000 1.17300 0.00000 47 4PZ 0.62881 -0.27195 0.00000 0.47203 0.00000 48 5XX -0.06204 -0.06484 0.00000 0.03063 0.00000 49 5YY 0.30392 -0.02054 0.00000 0.16656 0.00000 50 5ZZ -0.13277 0.12213 0.00000 -0.26829 0.00000 51 5XY 0.00000 0.00000 0.15637 0.00000 0.55256 52 5XZ 0.00000 0.00000 0.09360 0.00000 0.34654 53 5YZ -0.03778 0.17878 0.00000 -0.07737 0.00000 36 37 38 39 40 (A1)--V (A1)--V (B1)--V (A2)--V (B2)--V Eigenvalues -- 0.77633 0.81944 0.81965 0.82545 0.82868 1 1 C 1S -0.01813 -0.00476 0.00000 0.00000 0.00000 2 2S -1.19153 0.02375 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.01521 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.12814 5 2PZ -0.03968 0.01070 0.00000 0.00000 0.00000 6 3S 2.81298 -0.04706 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06747 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.31722 9 3PZ -0.16660 -0.09133 0.00000 0.00000 0.00000 10 4XX -0.06403 0.07690 0.00000 0.00000 0.00000 11 4YY -0.21223 0.01950 0.00000 0.00000 0.00000 12 4ZZ 0.05967 -0.10320 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.00114 0.00000 14 4XZ 0.00000 0.00000 0.09054 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02112 16 2 Cl 1S 0.01436 -0.00186 0.00000 0.00000 0.00321 17 2S -0.00094 0.00271 0.00000 0.00000 -0.00152 18 2PX 0.00000 0.00000 0.00070 -0.00872 0.00000 19 2PY 0.02321 -0.00958 0.00000 0.00000 0.01362 20 2PZ -0.05018 0.00334 0.00000 0.00000 0.00884 21 3S 0.35824 -0.03953 0.00000 0.00000 0.07862 22 3PX 0.00000 0.00000 -0.00342 0.03516 0.00000 23 3PY -0.06360 0.04030 0.00000 0.00000 -0.04971 24 3PZ 0.18658 -0.01341 0.00000 0.00000 -0.04019 25 4S -1.08315 0.03192 0.00000 0.00000 -0.26263 26 4PX 0.00000 0.00000 -0.00738 -0.04268 0.00000 27 4PY 0.60266 -0.03686 0.00000 0.00000 0.16840 28 4PZ -0.46430 0.02740 0.00000 0.00000 -0.02204 29 5XX 0.15207 0.59777 0.00000 0.00000 0.58505 30 5YY 0.25384 -0.23982 0.00000 0.00000 -0.12053 31 5ZZ -0.37708 -0.36015 0.00000 0.00000 -0.46183 32 5XY 0.00000 0.00000 0.40055 0.37214 0.00000 33 5XZ 0.00000 0.00000 0.57644 0.60080 0.00000 34 5YZ 0.25548 -0.35486 0.00000 0.00000 -0.33436 35 3 Cl 1S 0.01436 -0.00186 0.00000 0.00000 -0.00321 36 2S -0.00094 0.00271 0.00000 0.00000 0.00152 37 2PX 0.00000 0.00000 0.00070 0.00872 0.00000 38 2PY -0.02321 0.00958 0.00000 0.00000 0.01362 39 2PZ -0.05018 0.00334 0.00000 0.00000 -0.00884 40 3S 0.35824 -0.03953 0.00000 0.00000 -0.07862 41 3PX 0.00000 0.00000 -0.00342 -0.03516 0.00000 42 3PY 0.06360 -0.04030 0.00000 0.00000 -0.04971 43 3PZ 0.18658 -0.01341 0.00000 0.00000 0.04019 44 4S -1.08315 0.03192 0.00000 0.00000 0.26263 45 4PX 0.00000 0.00000 -0.00738 0.04268 0.00000 46 4PY -0.60266 0.03686 0.00000 0.00000 0.16840 47 4PZ -0.46430 0.02740 0.00000 0.00000 0.02204 48 5XX 0.15207 0.59777 0.00000 0.00000 -0.58505 49 5YY 0.25384 -0.23982 0.00000 0.00000 0.12053 50 5ZZ -0.37708 -0.36015 0.00000 0.00000 0.46183 51 5XY 0.00000 0.00000 -0.40055 0.37214 0.00000 52 5XZ 0.00000 0.00000 0.57644 -0.60080 0.00000 53 5YZ -0.25548 0.35486 0.00000 0.00000 -0.33436 41 42 43 44 45 (B1)--V (B2)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- 0.90082 0.95358 0.98415 1.05805 1.09739 1 1 C 1S 0.00000 0.00000 0.00993 -0.09433 0.00000 2 2S 0.00000 0.00000 -1.30662 -0.79635 0.00000 3 2PX -0.21852 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.61894 0.00000 0.00000 -0.38871 5 2PZ 0.00000 0.00000 0.43107 -0.02415 0.00000 6 3S 0.00000 0.00000 2.09227 3.12181 0.00000 7 3PX 0.69577 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 2.02373 0.00000 0.00000 -0.97092 9 3PZ 0.00000 0.00000 -0.95770 -0.96470 0.00000 10 4XX 0.00000 0.00000 -0.01980 0.19297 0.00000 11 4YY 0.00000 0.00000 0.05892 -0.19853 0.00000 12 4ZZ 0.00000 0.00000 -0.19688 -0.17530 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.18021 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.05382 0.00000 0.00000 -0.17438 16 2 Cl 1S 0.00000 -0.00216 -0.00175 0.01150 -0.01435 17 2S 0.00000 0.00918 0.00649 0.01990 -0.01809 18 2PX -0.02790 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.05275 -0.02621 0.00070 -0.02300 20 2PZ 0.00000 -0.00727 0.01759 -0.01495 -0.00155 21 3S 0.00000 -0.02078 -0.01569 0.35488 -0.41752 22 3PX 0.12162 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.27301 0.16647 0.00474 0.12400 24 3PZ 0.00000 0.01302 -0.10261 0.05043 -0.01549 25 4S 0.00000 -0.96082 -0.59830 -1.40109 1.21149 26 4PX -0.32449 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.20164 0.28222 0.90456 -0.75860 28 4PZ 0.00000 -0.52276 0.08220 -0.31063 0.41475 29 5XX 0.00000 -0.05709 -0.28194 0.17134 -0.39496 30 5YY 0.00000 0.46459 0.11273 -0.58997 0.29241 31 5ZZ 0.00000 -0.43813 0.12515 0.44660 0.04162 32 5XY 0.54208 0.00000 0.00000 0.00000 0.00000 33 5XZ -0.40187 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.28706 -0.41827 0.17480 -0.56584 35 3 Cl 1S 0.00000 0.00216 -0.00175 0.01150 0.01435 36 2S 0.00000 -0.00918 0.00649 0.01990 0.01809 37 2PX -0.02790 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 -0.05275 0.02621 -0.00070 -0.02300 39 2PZ 0.00000 0.00727 0.01759 -0.01495 0.00155 40 3S 0.00000 0.02078 -0.01569 0.35488 0.41752 41 3PX 0.12162 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.27301 -0.16647 -0.00474 0.12400 43 3PZ 0.00000 -0.01302 -0.10261 0.05043 0.01549 44 4S 0.00000 0.96082 -0.59830 -1.40109 -1.21149 45 4PX -0.32449 0.00000 0.00000 0.00000 0.00000 46 4PY 0.00000 0.20164 -0.28222 -0.90456 -0.75860 47 4PZ 0.00000 0.52276 0.08220 -0.31063 -0.41475 48 5XX 0.00000 0.05709 -0.28194 0.17134 0.39496 49 5YY 0.00000 -0.46459 0.11273 -0.58997 -0.29241 50 5ZZ 0.00000 0.43813 0.12515 0.44660 -0.04162 51 5XY -0.54208 0.00000 0.00000 0.00000 0.00000 52 5XZ -0.40187 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.28706 0.41827 -0.17480 -0.56584 46 47 48 49 50 (B1)--V (A1)--V (A2)--V (B2)--V (A1)--V Eigenvalues -- 1.66101 1.69796 1.76392 2.12454 2.16261 1 1 C 1S 0.00000 -0.01770 0.00000 0.00000 -0.08457 2 2S 0.00000 -0.27930 0.00000 0.00000 -0.57396 3 2PX 0.07239 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00614 0.00000 5 2PZ 0.00000 0.09199 0.00000 0.00000 -0.02628 6 3S 0.00000 0.76104 0.00000 0.00000 2.13329 7 3PX -0.23008 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 1.42159 0.00000 9 3PZ 0.00000 -0.45337 0.00000 0.00000 -0.61130 10 4XX 0.00000 -0.71628 0.00000 0.00000 -0.77173 11 4YY 0.00000 -0.21349 0.00000 0.00000 1.03538 12 4ZZ 0.00000 0.93480 0.00000 0.00000 -0.37154 13 4XY 0.00000 0.00000 0.99392 0.00000 0.00000 14 4XZ 0.98768 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -1.09969 0.00000 16 2 Cl 1S 0.00000 -0.00010 0.00000 -0.01304 -0.01359 17 2S 0.00000 0.00828 0.00000 0.08160 0.08925 18 2PX -0.00623 0.00000 0.01651 0.00000 0.00000 19 2PY 0.00000 -0.01637 0.00000 -0.08006 -0.07503 20 2PZ 0.00000 -0.00740 0.00000 0.02863 0.04482 21 3S 0.00000 0.02264 0.00000 -0.20490 -0.20281 22 3PX 0.00489 0.00000 -0.03402 0.00000 0.00000 23 3PY 0.00000 0.06584 0.00000 0.31756 0.30789 24 3PZ 0.00000 0.00474 0.00000 -0.13088 -0.16495 25 4S 0.00000 -0.31272 0.00000 -0.93398 -0.82114 26 4PX 0.12657 0.00000 -0.09966 0.00000 0.00000 27 4PY 0.00000 0.22054 0.00000 0.41869 0.44084 28 4PZ 0.00000 0.04195 0.00000 -0.28256 -0.16722 29 5XX 0.00000 0.06564 0.00000 0.26742 0.29583 30 5YY 0.00000 -0.21827 0.00000 -0.25344 -0.15594 31 5ZZ 0.00000 0.15180 0.00000 0.22324 0.11123 32 5XY -0.20817 0.00000 0.25173 0.00000 0.00000 33 5XZ 0.03741 0.00000 -0.14985 0.00000 0.00000 34 5YZ 0.00000 -0.13833 0.00000 0.22612 0.32745 35 3 Cl 1S 0.00000 -0.00010 0.00000 0.01304 -0.01359 36 2S 0.00000 0.00828 0.00000 -0.08160 0.08925 37 2PX -0.00623 0.00000 -0.01651 0.00000 0.00000 38 2PY 0.00000 0.01637 0.00000 -0.08006 0.07503 39 2PZ 0.00000 -0.00740 0.00000 -0.02863 0.04482 40 3S 0.00000 0.02264 0.00000 0.20490 -0.20281 41 3PX 0.00489 0.00000 0.03402 0.00000 0.00000 42 3PY 0.00000 -0.06584 0.00000 0.31756 -0.30789 43 3PZ 0.00000 0.00474 0.00000 0.13088 -0.16495 44 4S 0.00000 -0.31272 0.00000 0.93398 -0.82114 45 4PX 0.12657 0.00000 0.09966 0.00000 0.00000 46 4PY 0.00000 -0.22054 0.00000 0.41869 -0.44084 47 4PZ 0.00000 0.04195 0.00000 0.28256 -0.16722 48 5XX 0.00000 0.06564 0.00000 -0.26742 0.29583 49 5YY 0.00000 -0.21827 0.00000 0.25344 -0.15594 50 5ZZ 0.00000 0.15180 0.00000 -0.22324 0.11123 51 5XY 0.20817 0.00000 0.25173 0.00000 0.00000 52 5XZ 0.03741 0.00000 0.14985 0.00000 0.00000 53 5YZ 0.00000 0.13833 0.00000 0.22612 -0.32745 51 52 53 (A1)--V (B2)--V (A1)--V Eigenvalues -- 3.87057 4.23072 4.29185 1 1 C 1S -0.42099 0.00000 0.20850 2 2S 2.64625 0.00000 -1.47796 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.04524 0.00000 5 2PZ 0.06079 0.00000 -0.05593 6 3S 1.52521 0.00000 -0.91366 7 3PX 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.02958 0.00000 9 3PZ -0.29365 0.00000 0.14336 10 4XX -1.66452 0.00000 0.79849 11 4YY -1.53266 0.00000 1.05011 12 4ZZ -1.60995 0.00000 0.84601 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.16405 0.00000 16 2 Cl 1S 0.05780 0.12004 0.10619 17 2S -0.26014 -0.57010 -0.50257 18 2PX 0.00000 0.00000 0.00000 19 2PY 0.01874 -0.01606 -0.02081 20 2PZ -0.01033 0.00327 0.01490 21 3S 1.77437 3.88104 3.47667 22 3PX 0.00000 0.00000 0.00000 23 3PY -0.03365 0.07059 0.06002 24 3PZ 0.02125 -0.01509 -0.04826 25 4S -0.40191 0.14747 0.29949 26 4PX 0.00000 0.00000 0.00000 27 4PY 0.24634 -0.09093 -0.15897 28 4PZ -0.07453 0.02046 0.07274 29 5XX -0.78563 -1.74066 -1.52893 30 5YY -0.70747 -1.77010 -1.60954 31 5ZZ -0.74789 -1.73421 -1.57101 32 5XY 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 34 5YZ -0.06059 0.01148 0.06096 35 3 Cl 1S 0.05780 -0.12004 0.10619 36 2S -0.26014 0.57010 -0.50257 37 2PX 0.00000 0.00000 0.00000 38 2PY -0.01874 -0.01606 0.02081 39 2PZ -0.01033 -0.00327 0.01490 40 3S 1.77437 -3.88104 3.47667 41 3PX 0.00000 0.00000 0.00000 42 3PY 0.03365 0.07059 -0.06002 43 3PZ 0.02125 0.01509 -0.04826 44 4S -0.40191 -0.14747 0.29949 45 4PX 0.00000 0.00000 0.00000 46 4PY -0.24634 -0.09093 0.15897 47 4PZ -0.07453 -0.02046 0.07274 48 5XX -0.78563 1.74066 -1.52893 49 5YY -0.70747 1.77010 -1.60954 50 5ZZ -0.74789 1.73421 -1.57101 51 5XY 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 53 5YZ 0.06059 0.01148 -0.06096 Beta Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -101.59343-101.59343 -10.29023 -9.50915 -9.50914 1 1 C 1S 0.00000 0.00001 0.99328 0.00000 -0.00029 2 2S 0.00000 0.00019 0.04568 0.00000 0.00015 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00008 0.00000 0.00000 -0.00096 0.00000 5 2PZ 0.00000 -0.00002 -0.00176 0.00000 0.00038 6 3S 0.00000 -0.00002 -0.01106 0.00000 0.00306 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00009 0.00000 0.00000 0.00174 0.00000 9 3PZ 0.00000 -0.00008 0.00246 0.00000 0.00015 10 4XX 0.00000 -0.00002 -0.00897 0.00000 -0.00019 11 4YY 0.00000 -0.00011 -0.00803 0.00000 -0.00134 12 4ZZ 0.00000 -0.00003 -0.00873 0.00000 -0.00053 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00007 0.00000 0.00000 0.00057 0.00000 16 2 Cl 1S 0.70428 0.70428 -0.00002 -0.20129 -0.20130 17 2S 0.01072 0.01072 -0.00001 0.72289 0.72279 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00003 -0.00003 -0.00007 -0.00386 -0.00389 20 2PZ 0.00001 0.00001 0.00005 0.00171 0.00167 21 3S -0.01489 -0.01485 0.00023 0.05238 0.05202 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00001 0.00002 0.00021 -0.00092 -0.00063 24 3PZ -0.00000 -0.00001 -0.00016 0.00022 0.00041 25 4S 0.00122 0.00106 0.00294 -0.01044 -0.00873 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY -0.00008 0.00003 -0.00177 0.00186 0.00052 28 4PZ 0.00001 0.00002 0.00049 -0.00050 -0.00066 29 5XX 0.00534 0.00535 -0.00021 -0.01165 -0.01194 30 5YY 0.00537 0.00533 -0.00047 -0.01130 -0.01127 31 5ZZ 0.00534 0.00536 -0.00040 -0.01158 -0.01181 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ -0.00000 -0.00001 0.00025 -0.00020 -0.00023 35 3 Cl 1S -0.70428 0.70428 -0.00002 0.20129 -0.20130 36 2S -0.01072 0.01072 -0.00001 -0.72289 0.72279 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY -0.00003 0.00003 0.00007 -0.00386 0.00389 39 2PZ -0.00001 0.00001 0.00005 -0.00171 0.00167 40 3S 0.01489 -0.01485 0.00023 -0.05238 0.05202 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00001 -0.00002 -0.00021 -0.00092 0.00063 43 3PZ 0.00000 -0.00001 -0.00016 -0.00022 0.00041 44 4S -0.00122 0.00106 0.00294 0.01044 -0.00873 45 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 4PY -0.00008 -0.00003 0.00177 0.00186 -0.00052 47 4PZ -0.00001 0.00002 0.00049 0.00050 -0.00066 48 5XX -0.00534 0.00535 -0.00021 0.01165 -0.01194 49 5YY -0.00537 0.00533 -0.00047 0.01130 -0.01127 50 5ZZ -0.00534 0.00536 -0.00040 0.01158 -0.01181 51 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ -0.00000 0.00001 -0.00025 -0.00020 0.00023 6 7 8 9 10 (A1)--O (B2)--O (B2)--O (A1)--O (A2)--O Eigenvalues -- -7.27277 -7.27276 -7.26324 -7.26323 -7.26234 1 1 C 1S 0.00011 0.00000 0.00000 -0.00009 0.00000 2 2S -0.00181 0.00000 0.00000 -0.00015 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00154 -0.00030 0.00000 0.00000 5 2PZ -0.00073 0.00000 0.00000 -0.00021 0.00000 6 3S 0.00061 0.00000 0.00000 0.00217 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00288 -0.00019 0.00000 0.00000 9 3PZ -0.00196 0.00000 0.00000 0.00044 0.00000 10 4XX -0.00025 0.00000 0.00000 -0.00018 0.00000 11 4YY 0.00293 0.00000 0.00000 -0.00080 0.00000 12 4ZZ 0.00067 0.00000 0.00000 0.00026 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00056 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00180 -0.00023 0.00000 0.00000 16 2 Cl 1S -0.00128 -0.00128 0.00003 0.00004 0.00000 17 2S 0.00477 0.00464 -0.00023 -0.00008 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.70084 19 2PY 0.65004 0.65016 0.26061 0.26099 0.00000 20 2PZ -0.26075 -0.26044 0.65056 0.65044 0.00000 21 3S 0.00033 -0.00002 -0.00013 0.00016 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.01994 23 3PY 0.01979 0.02004 0.00753 0.00721 0.00000 24 3PZ -0.00812 -0.00798 0.01856 0.01846 0.00000 25 4S -0.00136 -0.00052 0.00107 -0.00107 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 -0.00561 27 4PY -0.00424 -0.00552 -0.00284 -0.00127 0.00000 28 4PZ 0.00240 0.00133 -0.00516 -0.00512 0.00000 29 5XX 0.00030 0.00000 -0.00025 0.00015 0.00000 30 5YY -0.00119 -0.00099 -0.00024 -0.00009 0.00000 31 5ZZ 0.00010 -0.00030 -0.00004 0.00034 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 -0.00028 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00014 34 5YZ 0.00062 0.00073 -0.00021 -0.00028 0.00000 35 3 Cl 1S -0.00128 0.00128 -0.00003 0.00004 0.00000 36 2S 0.00477 -0.00464 0.00023 -0.00008 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 -0.70084 38 2PY -0.65004 0.65016 0.26061 -0.26099 0.00000 39 2PZ -0.26075 0.26044 -0.65056 0.65044 0.00000 40 3S 0.00033 0.00002 0.00013 0.00016 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 -0.01994 42 3PY -0.01979 0.02004 0.00753 -0.00721 0.00000 43 3PZ -0.00812 0.00798 -0.01856 0.01846 0.00000 44 4S -0.00136 0.00052 -0.00107 -0.00107 0.00000 45 4PX 0.00000 0.00000 0.00000 0.00000 0.00561 46 4PY 0.00424 -0.00552 -0.00284 0.00127 0.00000 47 4PZ 0.00240 -0.00133 0.00516 -0.00512 0.00000 48 5XX 0.00030 -0.00000 0.00025 0.00015 0.00000 49 5YY -0.00119 0.00099 0.00024 -0.00009 0.00000 50 5ZZ 0.00010 0.00030 0.00004 0.00034 0.00000 51 5XY 0.00000 0.00000 0.00000 0.00000 -0.00028 52 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00014 53 5YZ -0.00062 0.00073 -0.00021 0.00028 0.00000 11 12 13 14 15 (B1)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -7.26233 -0.91533 -0.86297 -0.57518 -0.46977 1 1 C 1S 0.00000 -0.10232 0.00000 -0.14475 0.00000 2 2S 0.00000 0.19971 0.00000 0.29939 0.00000 3 2PX -0.00044 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.16562 0.00000 -0.34526 5 2PZ 0.00000 -0.09063 0.00000 -0.10462 0.00000 6 3S 0.00000 0.15210 0.00000 0.35027 0.00000 7 3PX 0.00132 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.02676 0.00000 -0.12859 9 3PZ 0.00000 -0.02944 0.00000 -0.04971 0.00000 10 4XX 0.00000 -0.01792 0.00000 -0.02000 0.00000 11 4YY 0.00000 0.02016 0.00000 0.01448 0.00000 12 4ZZ 0.00000 -0.00221 0.00000 -0.00341 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00027 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01812 0.00000 0.02316 16 2 Cl 1S 0.00000 0.05168 0.05869 -0.03162 0.01538 17 2S 0.00000 -0.23137 -0.26294 0.14382 -0.07275 18 2PX 0.70088 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.04079 0.02513 0.12259 -0.14759 20 2PZ 0.00000 -0.01490 -0.01428 -0.04791 0.09926 21 3S 0.00000 0.46508 0.53548 -0.30613 0.14635 22 3PX 0.01972 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.09654 -0.06170 -0.30206 0.37406 24 3PZ 0.00000 0.03515 0.03422 0.11772 -0.25051 25 4S 0.00000 0.14231 0.19346 -0.21387 0.15462 26 4PX -0.00544 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00051 -0.00464 -0.06429 0.11036 28 4PZ 0.00000 0.00026 0.00209 0.02564 -0.07831 29 5XX 0.00000 -0.01508 -0.01373 -0.00860 0.01055 30 5YY 0.00000 0.01905 0.00952 0.03422 -0.02535 31 5ZZ 0.00000 -0.00869 -0.00711 -0.00123 -0.00532 32 5XY -0.00025 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00006 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 -0.01426 -0.01266 -0.02209 0.03093 35 3 Cl 1S 0.00000 0.05168 -0.05869 -0.03162 -0.01538 36 2S 0.00000 -0.23137 0.26294 0.14382 0.07275 37 2PX 0.70088 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 -0.04079 0.02513 -0.12259 -0.14759 39 2PZ 0.00000 -0.01490 0.01428 -0.04791 -0.09926 40 3S 0.00000 0.46508 -0.53548 -0.30613 -0.14635 41 3PX 0.01972 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.09654 -0.06170 0.30206 0.37406 43 3PZ 0.00000 0.03515 -0.03422 0.11772 0.25051 44 4S 0.00000 0.14231 -0.19346 -0.21387 -0.15462 45 4PX -0.00544 0.00000 0.00000 0.00000 0.00000 46 4PY 0.00000 -0.00051 -0.00464 0.06429 0.11036 47 4PZ 0.00000 0.00026 -0.00209 0.02564 0.07831 48 5XX 0.00000 -0.01508 0.01373 -0.00860 -0.01055 49 5YY 0.00000 0.01905 -0.00952 0.03422 0.02535 50 5ZZ 0.00000 -0.00869 0.00711 -0.00123 0.00532 51 5XY 0.00025 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.00006 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.01426 -0.01266 0.02209 0.03093 16 17 18 19 20 (A1)--O (B1)--O (A2)--O (B2)--O (A1)--V Eigenvalues -- -0.39566 -0.39165 -0.34660 -0.34308 -0.12759 1 1 C 1S -0.03796 0.00000 0.00000 0.00000 -0.12765 2 2S 0.08388 0.00000 0.00000 0.00000 0.23123 3 2PX 0.00000 0.20384 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.01307 0.00000 5 2PZ 0.17454 0.00000 0.00000 0.00000 0.36251 6 3S 0.07906 0.00000 0.00000 0.00000 0.62798 7 3PX 0.00000 0.12994 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04320 0.00000 9 3PZ 0.12191 0.00000 0.00000 0.00000 0.34669 10 4XX 0.00015 0.00000 0.00000 0.00000 -0.00347 11 4YY 0.02550 0.00000 0.00000 0.00000 -0.00888 12 4ZZ -0.02864 0.00000 0.00000 0.00000 -0.02628 13 4XY 0.00000 0.00000 0.02472 0.00000 0.00000 14 4XZ 0.00000 -0.01986 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02084 0.00000 16 2 Cl 1S 0.00018 0.00000 0.00000 -0.00127 -0.01041 17 2S -0.00066 0.00000 0.00000 0.00430 0.03848 18 2PX 0.00000 -0.18271 -0.20626 0.00000 0.00000 19 2PY -0.08095 0.00000 0.00000 -0.12453 -0.05708 20 2PZ -0.16343 0.00000 0.00000 -0.16869 0.11578 21 3S 0.00187 0.00000 0.00000 -0.01651 -0.13204 22 3PX 0.00000 0.46650 0.53155 0.00000 0.00000 23 3PY 0.20500 0.00000 0.00000 0.32583 0.15609 24 3PZ 0.41748 0.00000 0.00000 0.43421 -0.31039 25 4S 0.01684 0.00000 0.00000 -0.01852 0.00033 26 4PX 0.00000 0.22353 0.27902 0.00000 0.00000 27 4PY 0.09374 0.00000 0.00000 0.17217 0.08128 28 4PZ 0.20741 0.00000 0.00000 0.22067 -0.22041 29 5XX 0.00033 0.00000 0.00000 -0.00006 -0.01089 30 5YY -0.01606 0.00000 0.00000 -0.01100 -0.01702 31 5ZZ 0.01695 0.00000 0.00000 0.00774 0.01998 32 5XY 0.00000 -0.02710 -0.01316 0.00000 0.00000 33 5XZ 0.00000 0.01070 0.00655 0.00000 0.00000 34 5YZ -0.02113 0.00000 0.00000 -0.00452 -0.03394 35 3 Cl 1S 0.00018 0.00000 0.00000 0.00127 -0.01041 36 2S -0.00066 0.00000 0.00000 -0.00430 0.03848 37 2PX 0.00000 -0.18271 0.20626 0.00000 0.00000 38 2PY 0.08095 0.00000 0.00000 -0.12453 0.05708 39 2PZ -0.16343 0.00000 0.00000 0.16869 0.11578 40 3S 0.00187 0.00000 0.00000 0.01651 -0.13204 41 3PX 0.00000 0.46650 -0.53155 0.00000 0.00000 42 3PY -0.20500 0.00000 0.00000 0.32583 -0.15609 43 3PZ 0.41748 0.00000 0.00000 -0.43421 -0.31039 44 4S 0.01684 0.00000 0.00000 0.01852 0.00033 45 4PX 0.00000 0.22353 -0.27902 0.00000 0.00000 46 4PY -0.09374 0.00000 0.00000 0.17217 -0.08128 47 4PZ 0.20741 0.00000 0.00000 -0.22067 -0.22041 48 5XX 0.00033 0.00000 0.00000 0.00006 -0.01089 49 5YY -0.01606 0.00000 0.00000 0.01100 -0.01702 50 5ZZ 0.01695 0.00000 0.00000 -0.00774 0.01998 51 5XY 0.00000 0.02710 -0.01316 0.00000 0.00000 52 5XZ 0.00000 0.01070 -0.00655 0.00000 0.00000 53 5YZ 0.02113 0.00000 0.00000 -0.00452 0.03394 21 22 23 24 25 (B1)--V (A1)--V (B2)--V (A1)--V (B2)--V Eigenvalues -- -0.05551 0.01524 0.10264 0.28775 0.36994 1 1 C 1S 0.00000 -0.12320 0.00000 0.01123 0.00000 2 2S 0.00000 0.20755 0.00000 -0.11121 0.00000 3 2PX 0.53784 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.56501 0.00000 -0.22569 5 2PZ 0.00000 -0.40549 0.00000 -0.09914 0.00000 6 3S 0.00000 1.38347 0.00000 -0.93413 0.00000 7 3PX 0.61289 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 1.26786 0.00000 -0.12743 9 3PZ 0.00000 -0.70228 0.00000 0.26511 0.00000 10 4XX 0.00000 -0.02127 0.00000 0.02821 0.00000 11 4YY 0.00000 -0.01893 0.00000 -0.11723 0.00000 12 4ZZ 0.00000 0.01361 0.00000 0.00612 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.02325 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01199 0.00000 0.02824 16 2 Cl 1S 0.00000 -0.01550 -0.01877 -0.04195 -0.04220 17 2S 0.00000 0.07917 0.09379 0.04280 0.04515 18 2PX 0.09873 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.11886 -0.06431 -0.07656 0.10865 20 2PZ 0.00000 0.01440 0.05125 -0.04507 0.02466 21 3S 0.00000 -0.14606 -0.18585 -0.86379 -0.87165 22 3PX -0.26710 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.32040 0.16191 0.29734 -0.38971 24 3PZ 0.00000 -0.03759 -0.12805 0.14414 -0.10810 25 4S 0.00000 -0.55236 -0.80098 1.38663 1.23261 26 4PX -0.23915 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.68389 0.78685 -0.60265 0.21789 28 4PZ 0.00000 -0.15740 -0.53694 0.06201 0.22393 29 5XX 0.00000 -0.03283 -0.05997 -0.03004 -0.00930 30 5YY 0.00000 0.11333 0.07076 -0.10326 -0.13784 31 5ZZ 0.00000 -0.05404 0.01764 -0.07386 -0.05137 32 5XY -0.06888 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.03501 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 -0.03159 -0.11533 0.10637 0.08154 35 3 Cl 1S 0.00000 -0.01550 0.01877 -0.04195 0.04220 36 2S 0.00000 0.07917 -0.09379 0.04280 -0.04515 37 2PX 0.09873 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.11886 -0.06431 0.07656 0.10865 39 2PZ 0.00000 0.01440 -0.05125 -0.04507 -0.02466 40 3S 0.00000 -0.14606 0.18585 -0.86379 0.87165 41 3PX -0.26710 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 -0.32040 0.16191 -0.29734 -0.38971 43 3PZ 0.00000 -0.03759 0.12805 0.14414 0.10810 44 4S 0.00000 -0.55236 0.80098 1.38663 -1.23261 45 4PX -0.23915 0.00000 0.00000 0.00000 0.00000 46 4PY 0.00000 -0.68389 0.78685 0.60265 0.21789 47 4PZ 0.00000 -0.15740 0.53694 0.06201 -0.22393 48 5XX 0.00000 -0.03283 0.05997 -0.03004 0.00930 49 5YY 0.00000 0.11333 -0.07076 -0.10326 0.13784 50 5ZZ 0.00000 -0.05404 -0.01764 -0.07386 0.05137 51 5XY 0.06888 0.00000 0.00000 0.00000 0.00000 52 5XZ 0.03501 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.03159 -0.11533 -0.10637 0.08154 26 27 28 29 30 (A1)--V (B1)--V (A1)--V (B2)--V (A2)--V Eigenvalues -- 0.39408 0.41019 0.41915 0.43231 0.45895 1 1 C 1S 0.03258 0.00000 -0.00000 0.00000 0.00000 2 2S -0.14138 0.00000 -0.17587 0.00000 0.00000 3 2PX 0.00000 -0.16948 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.15548 0.00000 5 2PZ 0.11724 0.00000 -0.12055 0.00000 0.00000 6 3S 0.68929 0.00000 -0.02549 0.00000 0.00000 7 3PX 0.00000 -0.16357 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.20716 0.00000 9 3PZ -0.10071 0.00000 -0.16615 0.00000 0.00000 10 4XX -0.03119 0.00000 -0.00107 0.00000 0.00000 11 4YY 0.07750 0.00000 -0.09386 0.00000 0.00000 12 4ZZ -0.02757 0.00000 0.01832 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.03376 14 4XZ 0.00000 0.01990 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.08165 0.00000 16 2 Cl 1S -0.01954 0.00000 -0.01013 -0.00515 0.00000 17 2S 0.03384 0.00000 0.00442 -0.00419 0.00000 18 2PX 0.00000 0.20464 0.00000 0.00000 0.20909 19 2PY 0.18708 0.00000 0.06399 -0.10144 0.00000 20 2PZ -0.06508 0.00000 0.18484 0.19098 0.00000 21 3S -0.37193 0.00000 -0.22632 -0.12976 0.00000 22 3PX 0.00000 -0.79388 0.00000 0.00000 -0.82030 23 3PY -0.70663 0.00000 -0.23098 0.40263 0.00000 24 3PZ 0.25746 0.00000 -0.72728 -0.73236 0.00000 25 4S 0.29430 0.00000 0.30944 0.34816 0.00000 26 4PX 0.00000 0.90078 0.00000 0.00000 0.93692 27 4PY 0.85391 0.00000 0.20805 -0.60019 0.00000 28 4PZ -0.37961 0.00000 0.85206 0.83406 0.00000 29 5XX -0.02868 0.00000 0.02080 0.00707 0.00000 30 5YY -0.05380 0.00000 -0.01541 -0.08387 0.00000 31 5ZZ 0.01165 0.00000 -0.06699 0.03220 0.00000 32 5XY 0.00000 0.05400 0.00000 0.00000 0.07156 33 5XZ 0.00000 -0.04149 0.00000 0.00000 -0.01159 34 5YZ -0.05540 0.00000 0.07987 0.00614 0.00000 35 3 Cl 1S -0.01954 0.00000 -0.01013 0.00515 0.00000 36 2S 0.03384 0.00000 0.00442 0.00419 0.00000 37 2PX 0.00000 0.20464 0.00000 0.00000 -0.20909 38 2PY -0.18708 0.00000 -0.06399 -0.10144 0.00000 39 2PZ -0.06508 0.00000 0.18484 -0.19098 0.00000 40 3S -0.37193 0.00000 -0.22632 0.12976 0.00000 41 3PX 0.00000 -0.79388 0.00000 0.00000 0.82030 42 3PY 0.70663 0.00000 0.23098 0.40263 0.00000 43 3PZ 0.25746 0.00000 -0.72728 0.73236 0.00000 44 4S 0.29430 0.00000 0.30944 -0.34816 0.00000 45 4PX 0.00000 0.90078 0.00000 0.00000 -0.93692 46 4PY -0.85391 0.00000 -0.20805 -0.60019 0.00000 47 4PZ -0.37961 0.00000 0.85206 -0.83406 0.00000 48 5XX -0.02868 0.00000 0.02080 -0.00707 0.00000 49 5YY -0.05380 0.00000 -0.01541 0.08387 0.00000 50 5ZZ 0.01165 0.00000 -0.06699 -0.03220 0.00000 51 5XY 0.00000 -0.05400 0.00000 0.00000 0.07156 52 5XZ 0.00000 -0.04149 0.00000 0.00000 0.01159 53 5YZ 0.05540 0.00000 -0.07987 0.00614 0.00000 31 32 33 34 35 (B2)--V (A1)--V (B1)--V (B2)--V (A2)--V Eigenvalues -- 0.48527 0.58191 0.60678 0.64427 0.75348 1 1 C 1S 0.00000 0.05163 0.00000 0.00000 0.00000 2 2S 0.00000 -0.06809 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -1.06476 0.00000 0.00000 4 2PY 0.19364 0.00000 0.00000 -0.81601 0.00000 5 2PZ 0.00000 -1.01605 0.00000 0.00000 0.00000 6 3S 0.00000 -0.61964 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.23222 0.00000 0.00000 8 3PY -0.61593 0.00000 0.00000 2.57179 0.00000 9 3PZ 0.00000 1.38825 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.03144 0.00000 0.00000 0.00000 11 4YY 0.00000 0.03951 0.00000 0.00000 0.00000 12 4ZZ 0.00000 -0.01003 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.23512 14 4XZ 0.00000 0.00000 0.00958 0.00000 0.00000 15 4YZ -0.12361 0.00000 0.00000 0.05600 0.00000 16 2 Cl 1S 0.01587 -0.00033 0.00000 0.02401 0.00000 17 2S -0.00178 0.00256 0.00000 -0.00945 0.00000 18 2PX 0.00000 0.00000 -0.02204 0.00000 -0.03342 19 2PY 0.12049 -0.00593 0.00000 0.08475 0.00000 20 2PZ 0.09322 -0.00063 0.00000 0.02653 0.00000 21 3S 0.36661 -0.00702 0.00000 0.56818 0.00000 22 3PX 0.00000 0.00000 0.09334 0.00000 0.11935 23 3PY -0.53022 -0.00678 0.00000 -0.28646 0.00000 24 3PZ -0.36642 0.02475 0.00000 -0.12754 0.00000 25 4S -0.31612 0.40395 0.00000 -2.06932 0.00000 26 4PX 0.00000 0.00000 -0.38569 0.00000 -0.08504 27 4PY 0.67031 -0.34690 0.00000 1.16607 0.00000 28 4PZ 0.58291 -0.16003 0.00000 -0.48348 0.00000 29 5XX -0.06220 -0.07140 0.00000 -0.02091 0.00000 30 5YY 0.30404 -0.03445 0.00000 -0.18256 0.00000 31 5ZZ -0.12797 0.12831 0.00000 0.27209 0.00000 32 5XY 0.00000 0.00000 -0.15675 0.00000 0.57025 33 5XZ 0.00000 0.00000 0.09186 0.00000 -0.32425 34 5YZ 0.04430 -0.18310 0.00000 -0.07417 0.00000 35 3 Cl 1S -0.01587 -0.00033 0.00000 -0.02401 0.00000 36 2S 0.00178 0.00256 0.00000 0.00945 0.00000 37 2PX 0.00000 0.00000 -0.02204 0.00000 0.03342 38 2PY 0.12049 0.00593 0.00000 0.08475 0.00000 39 2PZ -0.09322 -0.00063 0.00000 -0.02653 0.00000 40 3S -0.36661 -0.00702 0.00000 -0.56818 0.00000 41 3PX 0.00000 0.00000 0.09334 0.00000 -0.11935 42 3PY -0.53022 0.00678 0.00000 -0.28646 0.00000 43 3PZ 0.36642 0.02475 0.00000 0.12754 0.00000 44 4S 0.31612 0.40395 0.00000 2.06932 0.00000 45 4PX 0.00000 0.00000 -0.38569 0.00000 0.08504 46 4PY 0.67031 0.34690 0.00000 1.16607 0.00000 47 4PZ -0.58291 -0.16003 0.00000 0.48348 0.00000 48 5XX 0.06220 -0.07140 0.00000 0.02091 0.00000 49 5YY -0.30404 -0.03445 0.00000 0.18256 0.00000 50 5ZZ 0.12797 0.12831 0.00000 -0.27209 0.00000 51 5XY 0.00000 0.00000 0.15675 0.00000 0.57025 52 5XZ 0.00000 0.00000 0.09186 0.00000 0.32425 53 5YZ 0.04430 0.18310 0.00000 -0.07417 0.00000 36 37 38 39 40 (A1)--V (A1)--V (B1)--V (A2)--V (B2)--V Eigenvalues -- 0.80462 0.83061 0.83107 0.83655 0.83980 1 1 C 1S -0.01470 -0.00465 0.00000 0.00000 0.00000 2 2S -1.13362 0.00151 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.01538 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.10927 5 2PZ -0.12147 0.01093 0.00000 0.00000 0.00000 6 3S 2.65300 -0.00996 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08205 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.23741 9 3PZ -0.01688 -0.10743 0.00000 0.00000 0.00000 10 4XX -0.06301 0.06482 0.00000 0.00000 0.00000 11 4YY -0.22352 0.01603 0.00000 0.00000 0.00000 12 4ZZ 0.05005 -0.09006 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.01115 0.00000 14 4XZ 0.00000 0.00000 0.07990 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01983 16 2 Cl 1S 0.01385 -0.00166 0.00000 0.00000 0.00339 17 2S -0.00096 0.00217 0.00000 0.00000 -0.00262 18 2PX 0.00000 0.00000 -0.00083 -0.00880 0.00000 19 2PY 0.02567 -0.01061 0.00000 0.00000 0.01533 20 2PZ -0.05150 0.00484 0.00000 0.00000 0.00995 21 3S 0.34563 -0.03611 0.00000 0.00000 0.07969 22 3PX 0.00000 0.00000 0.00267 0.03548 0.00000 23 3PY -0.07625 0.04478 0.00000 0.00000 -0.05873 24 3PZ 0.19291 -0.01956 0.00000 0.00000 -0.04356 25 4S -1.00138 0.01882 0.00000 0.00000 -0.22098 26 4PX 0.00000 0.00000 -0.01770 -0.04334 0.00000 27 4PY 0.55366 -0.03094 0.00000 0.00000 0.15623 28 4PZ -0.46949 0.03246 0.00000 0.00000 0.00067 29 5XX 0.14806 0.59667 0.00000 0.00000 0.58481 30 5YY 0.25558 -0.23452 0.00000 0.00000 -0.13020 31 5ZZ -0.37492 -0.36513 0.00000 0.00000 -0.45203 32 5XY 0.00000 0.00000 0.40663 0.34976 0.00000 33 5XZ 0.00000 0.00000 0.57315 0.61403 0.00000 34 5YZ 0.26134 -0.35767 0.00000 0.00000 -0.34286 35 3 Cl 1S 0.01385 -0.00166 0.00000 0.00000 -0.00339 36 2S -0.00096 0.00217 0.00000 0.00000 0.00262 37 2PX 0.00000 0.00000 -0.00083 0.00880 0.00000 38 2PY -0.02567 0.01061 0.00000 0.00000 0.01533 39 2PZ -0.05150 0.00484 0.00000 0.00000 -0.00995 40 3S 0.34563 -0.03611 0.00000 0.00000 -0.07969 41 3PX 0.00000 0.00000 0.00267 -0.03548 0.00000 42 3PY 0.07625 -0.04478 0.00000 0.00000 -0.05873 43 3PZ 0.19291 -0.01956 0.00000 0.00000 0.04356 44 4S -1.00138 0.01882 0.00000 0.00000 0.22098 45 4PX 0.00000 0.00000 -0.01770 0.04334 0.00000 46 4PY -0.55366 0.03094 0.00000 0.00000 0.15623 47 4PZ -0.46949 0.03246 0.00000 0.00000 -0.00067 48 5XX 0.14806 0.59667 0.00000 0.00000 -0.58481 49 5YY 0.25558 -0.23452 0.00000 0.00000 0.13020 50 5ZZ -0.37492 -0.36513 0.00000 0.00000 0.45203 51 5XY 0.00000 0.00000 -0.40663 0.34976 0.00000 52 5XZ 0.00000 0.00000 0.57315 -0.61403 0.00000 53 5YZ -0.26134 0.35767 0.00000 0.00000 -0.34286 41 42 43 44 45 (B1)--V (B2)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- 0.92511 0.96581 1.01044 1.08372 1.11848 1 1 C 1S 0.00000 0.00000 0.01998 -0.09846 0.00000 2 2S 0.00000 0.00000 -1.30351 -0.88341 0.00000 3 2PX -0.22637 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.63455 0.00000 0.00000 -0.40798 5 2PZ 0.00000 0.00000 0.40027 -0.02155 0.00000 6 3S 0.00000 0.00000 1.97022 3.30715 0.00000 7 3PX 0.72388 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 2.05503 0.00000 0.00000 -0.98275 9 3PZ 0.00000 0.00000 -0.87028 -1.02678 0.00000 10 4XX 0.00000 0.00000 -0.03178 0.14462 0.00000 11 4YY 0.00000 0.00000 0.04315 -0.20057 0.00000 12 4ZZ 0.00000 0.00000 -0.17943 -0.15232 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.15067 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.05101 0.00000 0.00000 -0.15692 16 2 Cl 1S 0.00000 -0.00222 -0.00161 0.01125 -0.01338 17 2S 0.00000 0.01018 0.00360 0.02142 -0.02050 18 2PX -0.02884 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.05049 -0.02223 -0.00500 -0.01764 20 2PZ 0.00000 -0.00752 0.01634 -0.01333 -0.00269 21 3S 0.00000 -0.01920 -0.02031 0.35358 -0.39923 22 3PX 0.12510 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.26504 0.15116 0.03005 0.10282 24 3PZ 0.00000 0.01302 -0.09729 0.04102 -0.01042 25 4S 0.00000 -0.98271 -0.53527 -1.45491 1.20249 26 4PX -0.33433 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.21863 0.24415 0.92667 -0.74390 28 4PZ 0.00000 -0.52742 0.08446 -0.30588 0.41323 29 5XX 0.00000 -0.04167 -0.29531 0.16498 -0.40101 30 5YY 0.00000 0.45986 0.15485 -0.59360 0.29815 31 5ZZ 0.00000 -0.44783 0.09407 0.45416 0.04129 32 5XY 0.54156 0.00000 0.00000 0.00000 0.00000 33 5XZ -0.40621 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.27622 -0.42361 0.14836 -0.56827 35 3 Cl 1S 0.00000 0.00222 -0.00161 0.01125 0.01338 36 2S 0.00000 -0.01018 0.00360 0.02142 0.02050 37 2PX -0.02884 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 -0.05049 0.02223 0.00500 -0.01764 39 2PZ 0.00000 0.00752 0.01634 -0.01333 0.00269 40 3S 0.00000 0.01920 -0.02031 0.35358 0.39923 41 3PX 0.12510 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.26504 -0.15116 -0.03005 0.10282 43 3PZ 0.00000 -0.01302 -0.09729 0.04102 0.01042 44 4S 0.00000 0.98271 -0.53527 -1.45491 -1.20249 45 4PX -0.33433 0.00000 0.00000 0.00000 0.00000 46 4PY 0.00000 0.21863 -0.24415 -0.92667 -0.74390 47 4PZ 0.00000 0.52742 0.08446 -0.30588 -0.41323 48 5XX 0.00000 0.04167 -0.29531 0.16498 0.40101 49 5YY 0.00000 -0.45986 0.15485 -0.59360 -0.29815 50 5ZZ 0.00000 0.44783 0.09407 0.45416 -0.04129 51 5XY -0.54156 0.00000 0.00000 0.00000 0.00000 52 5XZ -0.40621 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.27622 0.42361 -0.14836 -0.56827 46 47 48 49 50 (B1)--V (A1)--V (A2)--V (B2)--V (A1)--V Eigenvalues -- 1.77538 1.79895 1.83575 2.17268 2.22239 1 1 C 1S 0.00000 -0.00962 0.00000 0.00000 -0.07821 2 2S 0.00000 -0.21975 0.00000 0.00000 -0.61239 3 2PX 0.09201 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.02280 0.00000 5 2PZ 0.00000 0.11379 0.00000 0.00000 -0.03299 6 3S 0.00000 0.54241 0.00000 0.00000 2.13495 7 3PX -0.21599 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 1.39890 0.00000 9 3PZ 0.00000 -0.37845 0.00000 0.00000 -0.61169 10 4XX 0.00000 -0.69200 0.00000 0.00000 -0.80391 11 4YY 0.00000 -0.25121 0.00000 0.00000 1.02844 12 4ZZ 0.00000 0.95937 0.00000 0.00000 -0.32968 13 4XY 0.00000 0.00000 0.99775 0.00000 0.00000 14 4XZ 0.99307 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -1.10343 0.00000 16 2 Cl 1S 0.00000 0.00051 0.00000 -0.01322 -0.01397 17 2S 0.00000 0.00238 0.00000 0.08149 0.09035 18 2PX -0.00641 0.00000 0.01693 0.00000 0.00000 19 2PY 0.00000 -0.01083 0.00000 -0.07889 -0.07425 20 2PZ 0.00000 -0.00971 0.00000 0.02780 0.04409 21 3S 0.00000 0.02531 0.00000 -0.21498 -0.21753 22 3PX 0.00682 0.00000 -0.03609 0.00000 0.00000 23 3PY 0.00000 0.04361 0.00000 0.31370 0.30592 24 3PZ 0.00000 0.01455 0.00000 -0.12794 -0.16354 25 4S 0.00000 -0.22501 0.00000 -0.91344 -0.81539 26 4PX 0.11677 0.00000 -0.09601 0.00000 0.00000 27 4PY 0.00000 0.16827 0.00000 0.40819 0.43877 28 4PZ 0.00000 0.05334 0.00000 -0.27615 -0.16210 29 5XX 0.00000 0.04206 0.00000 0.26472 0.29788 30 5YY 0.00000 -0.18106 0.00000 -0.24274 -0.14875 31 5ZZ 0.00000 0.12739 0.00000 0.22499 0.11811 32 5XY -0.18684 0.00000 0.24215 0.00000 0.00000 33 5XZ 0.03204 0.00000 -0.14597 0.00000 0.00000 34 5YZ 0.00000 -0.14796 0.00000 0.21791 0.31438 35 3 Cl 1S 0.00000 0.00051 0.00000 0.01322 -0.01397 36 2S 0.00000 0.00238 0.00000 -0.08149 0.09035 37 2PX -0.00641 0.00000 -0.01693 0.00000 0.00000 38 2PY 0.00000 0.01083 0.00000 -0.07889 0.07425 39 2PZ 0.00000 -0.00971 0.00000 -0.02780 0.04409 40 3S 0.00000 0.02531 0.00000 0.21498 -0.21753 41 3PX 0.00682 0.00000 0.03609 0.00000 0.00000 42 3PY 0.00000 -0.04361 0.00000 0.31370 -0.30592 43 3PZ 0.00000 0.01455 0.00000 0.12794 -0.16354 44 4S 0.00000 -0.22501 0.00000 0.91344 -0.81539 45 4PX 0.11677 0.00000 0.09601 0.00000 0.00000 46 4PY 0.00000 -0.16827 0.00000 0.40819 -0.43877 47 4PZ 0.00000 0.05334 0.00000 0.27615 -0.16210 48 5XX 0.00000 0.04206 0.00000 -0.26472 0.29788 49 5YY 0.00000 -0.18106 0.00000 0.24274 -0.14875 50 5ZZ 0.00000 0.12739 0.00000 -0.22499 0.11811 51 5XY 0.18684 0.00000 0.24215 0.00000 0.00000 52 5XZ 0.03204 0.00000 0.14597 0.00000 0.00000 53 5YZ 0.00000 0.14796 0.00000 0.21791 -0.31438 51 52 53 (A1)--V (B2)--V (A1)--V Eigenvalues -- 3.91867 4.23677 4.31257 1 1 C 1S -0.40728 0.00000 0.23284 2 2S 2.56282 0.00000 -1.64144 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.04532 0.00000 5 2PZ 0.06018 0.00000 -0.06203 6 3S 1.45194 0.00000 -0.98710 7 3PX 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.02717 0.00000 9 3PZ -0.28553 0.00000 0.15919 10 4XX -1.61565 0.00000 0.89394 11 4YY -1.46350 0.00000 1.14167 12 4ZZ -1.55703 0.00000 0.93955 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.16640 0.00000 16 2 Cl 1S 0.06396 0.12001 0.10254 17 2S -0.28948 -0.56991 -0.48589 18 2PX 0.00000 0.00000 0.00000 19 2PY 0.01737 -0.01608 -0.02195 20 2PZ -0.00939 0.00316 0.01546 21 3S 1.97675 3.88064 3.36473 22 3PX 0.00000 0.00000 0.00000 23 3PY -0.02977 0.07084 0.06250 24 3PZ 0.01819 -0.01489 -0.04953 25 4S -0.37923 0.14558 0.31782 26 4PX 0.00000 0.00000 0.00000 27 4PY 0.23400 -0.09020 -0.17069 28 4PZ -0.06854 0.01980 0.07564 29 5XX -0.87497 -1.74032 -1.47875 30 5YY -0.80200 -1.77015 -1.56465 31 5ZZ -0.84009 -1.73395 -1.52348 32 5XY 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 34 5YZ -0.05638 0.01194 0.06522 35 3 Cl 1S 0.06396 -0.12001 0.10254 36 2S -0.28948 0.56991 -0.48589 37 2PX 0.00000 0.00000 0.00000 38 2PY -0.01737 -0.01608 0.02195 39 2PZ -0.00939 -0.00316 0.01546 40 3S 1.97675 -3.88064 3.36473 41 3PX 0.00000 0.00000 0.00000 42 3PY 0.02977 0.07084 -0.06250 43 3PZ 0.01819 0.01489 -0.04953 44 4S -0.37923 -0.14558 0.31782 45 4PX 0.00000 0.00000 0.00000 46 4PY -0.23400 -0.09020 0.17069 47 4PZ -0.06854 -0.01980 0.07564 48 5XX -0.87497 1.74032 -1.47875 49 5YY -0.80200 1.77015 -1.56465 50 5ZZ -0.84009 1.73395 -1.52348 51 5XY 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 53 5YZ 0.05638 0.01194 -0.06522 Alpha Density Matrix: 1 2 3 4 5 1 1 C 1S 1.03507 2 2S -0.05752 0.23470 3 2PX 0.00000 -0.00000 0.45941 4 2PY 0.00000 0.00000 -0.00000 0.16141 5 2PZ -0.04020 0.08920 0.00000 -0.00000 0.27762 6 3S -0.14463 0.28778 0.00000 0.00000 0.19239 7 3PX 0.00000 -0.00000 0.34137 -0.00000 -0.00000 8 3PY 0.00000 0.00000 -0.00000 0.05280 0.00000 9 3PZ -0.02436 0.06035 0.00000 -0.00000 0.17630 10 4XX -0.00788 -0.00405 0.00000 -0.00000 0.00399 11 4YY -0.00859 -0.00378 0.00000 0.00000 -0.01096 12 4ZZ -0.00761 -0.00584 -0.00000 0.00000 -0.00786 13 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 14 4XZ -0.00000 -0.00000 -0.00632 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00981 -0.00000 16 2 Cl 1S 0.00031 -0.00111 -0.00000 0.00477 -0.00508 17 2S -0.00125 0.00525 0.00000 -0.01947 0.02018 18 2PX 0.00000 -0.00000 0.01860 -0.00000 0.00000 19 2PY -0.01313 0.02571 -0.00000 0.06074 -0.05502 20 2PZ 0.00054 -0.00315 0.00000 -0.03480 0.02397 21 3S 0.00802 -0.02310 -0.00000 0.03982 -0.05377 22 3PX -0.00000 0.00000 -0.05701 0.00000 -0.00000 23 3PY 0.03007 -0.06123 0.00000 -0.15119 0.14054 24 3PZ 0.00097 0.00342 -0.00000 0.08595 -0.06665 25 4S 0.02226 -0.04315 0.00000 -0.02441 0.01174 26 4PX 0.00000 -0.00000 -0.08459 0.00000 -0.00000 27 4PY -0.00303 0.00373 0.00000 -0.04221 0.04482 28 4PZ 0.01352 -0.02518 -0.00000 0.02088 -0.04896 29 5XX 0.00289 -0.00647 0.00000 -0.00667 0.00140 30 5YY -0.00481 0.00941 0.00000 0.01096 -0.01686 31 5ZZ -0.00155 0.00298 0.00000 -0.00017 0.01298 32 5XY 0.00000 -0.00000 -0.03711 0.00000 0.00000 33 5XZ -0.00000 0.00000 0.01858 0.00000 0.00000 34 5YZ 0.00723 -0.01539 -0.00000 -0.01249 -0.00943 35 3 Cl 1S 0.00031 -0.00111 0.00000 -0.00477 -0.00508 36 2S -0.00125 0.00525 -0.00000 0.01947 0.02018 37 2PX -0.00000 0.00000 0.01860 -0.00000 -0.00000 38 2PY 0.01313 -0.02571 -0.00000 0.06074 0.05502 39 2PZ 0.00054 -0.00315 -0.00000 0.03480 0.02397 40 3S 0.00802 -0.02310 0.00000 -0.03982 -0.05377 41 3PX 0.00000 -0.00000 -0.05701 0.00000 0.00000 42 3PY -0.03007 0.06123 0.00000 -0.15119 -0.14054 43 3PZ 0.00097 0.00342 0.00000 -0.08595 -0.06665 44 4S 0.02226 -0.04315 -0.00000 0.02441 0.01174 45 4PX -0.00000 0.00000 -0.08459 0.00000 0.00000 46 4PY 0.00303 -0.00373 0.00000 -0.04221 -0.04482 47 4PZ 0.01352 -0.02518 -0.00000 -0.02088 -0.04896 48 5XX 0.00289 -0.00647 -0.00000 0.00667 0.00140 49 5YY -0.00481 0.00941 -0.00000 -0.01096 -0.01686 50 5ZZ -0.00155 0.00298 0.00000 0.00017 0.01298 51 5XY 0.00000 -0.00000 0.03711 -0.00000 0.00000 52 5XZ 0.00000 -0.00000 0.01858 0.00000 -0.00000 53 5YZ -0.00723 0.01539 0.00000 -0.01249 0.00943 6 7 8 9 10 6 3S 0.41018 7 3PX -0.00000 0.25978 8 3PY 0.00000 -0.00000 0.01935 9 3PZ 0.12806 0.00000 -0.00000 0.11310 10 4XX -0.00213 0.00000 0.00000 0.00237 0.00028 11 4YY -0.01186 0.00000 0.00000 -0.00745 -0.00013 12 4ZZ -0.00594 -0.00000 0.00000 -0.00468 0.00007 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 14 4XZ -0.00000 -0.00375 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00232 -0.00000 0.00000 16 2 Cl 1S -0.00811 0.00000 -0.00088 -0.00199 -0.00027 17 2S 0.03418 -0.00000 0.00383 0.00701 0.00114 18 2PX -0.00000 0.03114 -0.00000 0.00000 0.00000 19 2PY 0.02143 -0.00000 0.01908 -0.03486 -0.00186 20 2PZ 0.03307 0.00000 -0.01863 0.02088 0.00073 21 3S -0.08631 0.00000 -0.00480 -0.02305 -0.00265 22 3PX 0.00000 -0.08420 0.00000 -0.00000 -0.00000 23 3PY -0.04250 0.00000 -0.04330 0.08712 0.00407 24 3PZ -0.09038 -0.00000 0.04509 -0.05509 -0.00199 25 4S -0.06107 0.00000 -0.01615 0.01175 0.00041 26 4PX -0.00000 -0.08505 0.00000 -0.00000 -0.00000 27 4PY 0.00935 0.00000 -0.01016 0.02785 0.00072 28 4PZ -0.08193 -0.00000 0.01505 -0.03804 -0.00072 29 5XX -0.00675 0.00000 -0.00202 0.00058 0.00021 30 5YY 0.00605 0.00000 0.00341 -0.01049 -0.00056 31 5ZZ 0.00689 0.00000 0.00032 0.00802 0.00022 32 5XY 0.00000 -0.02764 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.01399 -0.00000 0.00000 -0.00000 34 5YZ -0.01934 -0.00000 -0.00412 -0.00614 0.00017 35 3 Cl 1S -0.00811 -0.00000 0.00088 -0.00199 -0.00027 36 2S 0.03418 0.00000 -0.00383 0.00701 0.00114 37 2PX 0.00000 0.03114 -0.00000 -0.00000 -0.00000 38 2PY -0.02143 -0.00000 0.01908 0.03486 0.00186 39 2PZ 0.03307 -0.00000 0.01863 0.02088 0.00073 40 3S -0.08631 -0.00000 0.00480 -0.02305 -0.00265 41 3PX -0.00000 -0.08420 0.00000 0.00000 0.00000 42 3PY 0.04250 0.00000 -0.04330 -0.08712 -0.00407 43 3PZ -0.09038 0.00000 -0.04509 -0.05509 -0.00199 44 4S -0.06107 -0.00000 0.01615 0.01175 0.00041 45 4PX 0.00000 -0.08505 0.00000 0.00000 0.00000 46 4PY -0.00935 0.00000 -0.01016 -0.02785 -0.00072 47 4PZ -0.08193 -0.00000 -0.01505 -0.03804 -0.00072 48 5XX -0.00675 -0.00000 0.00202 0.00058 0.00021 49 5YY 0.00605 -0.00000 -0.00341 -0.01049 -0.00056 50 5ZZ 0.00689 0.00000 -0.00032 0.00802 0.00022 51 5XY -0.00000 0.02764 -0.00000 0.00000 0.00000 52 5XZ -0.00000 0.01399 0.00000 -0.00000 0.00000 53 5YZ 0.01934 0.00000 -0.00412 0.00614 -0.00017 11 12 13 14 15 11 4YY 0.00145 12 4ZZ -0.00009 0.00066 13 4XY -0.00000 0.00000 0.00064 14 4XZ -0.00000 0.00000 0.00000 0.00023 15 4YZ -0.00000 -0.00000 0.00000 -0.00000 0.00108 16 2 Cl 1S 0.00108 0.00011 -0.00000 0.00000 -0.00076 17 2S -0.00478 -0.00048 0.00000 -0.00000 0.00342 18 2PX 0.00000 -0.00000 -0.00565 0.00242 0.00000 19 2PY 0.00231 0.00222 0.00000 0.00000 -0.00697 20 2PZ -0.00779 0.00293 0.00000 0.00000 -0.00148 21 3S 0.00881 0.00034 -0.00000 0.00000 -0.00636 22 3PX -0.00000 0.00000 0.01359 -0.00565 -0.00000 23 3PY -0.00169 -0.00439 -0.00000 -0.00000 0.01465 24 3PZ 0.01700 -0.00743 -0.00000 -0.00000 0.00480 25 4S 0.00203 -0.00004 -0.00000 0.00000 -0.00046 26 4PX -0.00000 0.00000 0.00689 -0.00225 -0.00000 27 4PY 0.00007 -0.00205 -0.00000 -0.00000 0.00556 28 4PZ 0.00941 -0.00314 -0.00000 -0.00000 0.00365 29 5XX -0.00003 0.00002 0.00000 -0.00000 0.00044 30 5YY 0.00048 0.00038 0.00000 0.00000 -0.00084 31 5ZZ -0.00034 -0.00045 0.00000 -0.00000 0.00019 32 5XY -0.00000 -0.00000 -0.00020 0.00050 -0.00000 33 5XZ -0.00000 -0.00000 0.00013 -0.00023 -0.00000 34 5YZ 0.00017 0.00053 -0.00000 -0.00000 0.00073 35 3 Cl 1S 0.00108 0.00011 -0.00000 -0.00000 0.00076 36 2S -0.00478 -0.00048 0.00000 0.00000 -0.00342 37 2PX -0.00000 0.00000 0.00565 0.00242 0.00000 38 2PY -0.00231 -0.00222 -0.00000 0.00000 -0.00697 39 2PZ -0.00779 0.00293 0.00000 -0.00000 0.00148 40 3S 0.00881 0.00034 -0.00000 -0.00000 0.00636 41 3PX 0.00000 -0.00000 -0.01359 -0.00565 -0.00000 42 3PY 0.00169 0.00439 0.00000 -0.00000 0.01465 43 3PZ 0.01700 -0.00743 -0.00000 0.00000 -0.00480 44 4S 0.00203 -0.00004 -0.00000 -0.00000 0.00046 45 4PX 0.00000 -0.00000 -0.00689 -0.00225 -0.00000 46 4PY -0.00007 0.00205 0.00000 -0.00000 0.00556 47 4PZ 0.00941 -0.00314 -0.00000 0.00000 -0.00365 48 5XX -0.00003 0.00002 0.00000 0.00000 -0.00044 49 5YY 0.00048 0.00038 0.00000 -0.00000 0.00084 50 5ZZ -0.00034 -0.00045 0.00000 0.00000 -0.00019 51 5XY -0.00000 -0.00000 -0.00020 -0.00050 -0.00000 52 5XZ 0.00000 0.00000 -0.00013 -0.00023 -0.00000 53 5YZ -0.00017 -0.00053 0.00000 -0.00000 0.00073 16 17 18 19 20 16 2 Cl 1S 1.08049 17 2S -0.30926 1.19485 18 2PX 0.00000 -0.00000 1.06915 19 2PY -0.00236 0.01163 -0.00000 1.04211 20 2PZ 0.00057 -0.00357 0.00000 0.00768 1.06439 21 3S 0.02645 -0.23164 0.00000 -0.02187 0.00287 22 3PX -0.00000 0.00000 -0.19698 0.00000 0.00000 23 3PY 0.00609 -0.02998 0.00000 -0.12430 -0.01998 24 3PZ -0.00139 0.00886 -0.00000 -0.02040 -0.18434 25 4S 0.03322 -0.13903 0.00000 -0.04105 0.02031 26 4PX -0.00000 0.00000 -0.12647 0.00000 0.00000 27 4PY 0.00239 -0.01216 0.00000 -0.05763 -0.02319 28 4PZ -0.00017 0.00236 -0.00000 -0.02055 -0.11080 29 5XX 0.01135 -0.01283 0.00000 -0.00363 0.00104 30 5YY 0.01197 -0.01536 -0.00000 0.01099 -0.00165 31 5ZZ 0.01153 -0.01369 0.00000 -0.00361 -0.00118 32 5XY -0.00000 0.00000 -0.00040 -0.00000 0.00000 33 5XZ 0.00000 -0.00000 0.00037 0.00000 -0.00000 34 5YZ -0.00035 0.00155 0.00000 -0.00411 0.00323 35 3 Cl 1S 0.00006 -0.00019 0.00000 -0.00071 -0.00119 36 2S -0.00019 0.00065 -0.00000 0.00311 0.00469 37 2PX -0.00000 0.00000 0.00045 -0.00000 -0.00000 38 2PY 0.00071 -0.00311 -0.00000 0.01311 0.00530 39 2PZ -0.00119 0.00469 0.00000 -0.00530 0.00394 40 3S 0.00090 -0.00340 0.00000 -0.00723 -0.01466 41 3PX 0.00000 -0.00000 -0.00150 0.00000 0.00000 42 3PY -0.00165 0.00686 0.00000 -0.03518 -0.01588 43 3PZ 0.00323 -0.01263 -0.00000 0.01455 -0.01131 44 4S 0.00014 -0.00135 0.00000 -0.00612 -0.01043 45 4PX 0.00000 -0.00000 -0.00549 0.00000 0.00000 46 4PY -0.00070 0.00225 0.00000 -0.02174 -0.01262 47 4PZ 0.00230 -0.00898 -0.00000 0.01409 -0.01310 48 5XX 0.00022 -0.00087 -0.00000 0.00086 -0.00117 49 5YY -0.00018 0.00077 -0.00000 0.00159 -0.00044 50 5ZZ 0.00006 -0.00025 0.00000 -0.00199 0.00138 51 5XY 0.00000 -0.00000 0.00330 -0.00000 0.00000 52 5XZ 0.00000 -0.00000 0.00223 0.00000 -0.00000 53 5YZ -0.00033 0.00136 0.00000 -0.00382 0.00203 21 22 23 24 25 21 3S 0.63629 22 3PX -0.00000 0.58344 23 3PY 0.05604 -0.00000 0.39173 24 3PZ -0.00665 0.00000 0.05171 0.55061 25 4S 0.25576 -0.00000 0.10003 -0.04994 0.12960 26 4PX -0.00000 0.30840 -0.00000 -0.00000 -0.00000 27 4PY 0.02645 -0.00000 0.12834 0.05978 0.02801 28 4PZ 0.00043 0.00000 0.05156 0.26744 -0.01487 29 5XX -0.00935 -0.00000 0.00965 -0.00281 0.00017 30 5YY -0.00291 0.00000 -0.03139 0.00512 -0.00849 31 5ZZ -0.00790 -0.00000 0.00932 0.00364 -0.00081 32 5XY 0.00000 0.00091 0.00000 -0.00000 0.00000 33 5XZ 0.00000 -0.00087 -0.00000 0.00000 -0.00000 34 5YZ -0.00321 -0.00000 0.01197 -0.00935 0.00345 35 3 Cl 1S 0.00090 -0.00000 0.00165 0.00323 0.00014 36 2S -0.00340 0.00000 -0.00686 -0.01263 -0.00135 37 2PX -0.00000 -0.00150 0.00000 0.00000 -0.00000 38 2PY 0.00723 0.00000 -0.03518 -0.01455 0.00612 39 2PZ -0.01466 -0.00000 0.01588 -0.01131 -0.01043 40 3S 0.01076 -0.00000 0.01756 0.04005 0.00751 41 3PX 0.00000 0.00452 -0.00000 -0.00000 0.00000 42 3PY -0.01756 -0.00000 0.09493 0.04369 -0.01115 43 3PZ 0.04005 0.00000 -0.04369 0.03215 0.02436 44 4S 0.00751 -0.00000 0.01115 0.02436 0.00782 45 4PX 0.00000 0.01603 -0.00000 -0.00000 -0.00000 46 4PY -0.00327 -0.00000 0.05351 0.03187 0.00055 47 4PZ 0.02712 0.00000 -0.03797 0.03509 0.01225 48 5XX 0.00166 0.00000 -0.00159 0.00353 0.00065 49 5YY -0.00161 0.00000 -0.00386 0.00166 -0.00329 50 5ZZ -0.00023 -0.00000 0.00598 -0.00338 0.00174 51 5XY 0.00000 -0.00925 0.00000 -0.00000 0.00000 52 5XZ 0.00000 -0.00624 -0.00000 0.00000 0.00000 53 5YZ -0.00368 -0.00000 0.01031 -0.00542 0.00006 26 27 28 29 30 26 4PX 0.17013 27 4PY -0.00000 0.04946 28 4PZ 0.00000 0.03488 0.13669 29 5XX -0.00000 0.00197 0.00016 0.00092 30 5YY 0.00000 -0.00869 0.00033 -0.00066 0.00337 31 5ZZ -0.00000 0.00330 0.00125 0.00050 -0.00062 32 5XY 0.00498 0.00000 -0.00000 -0.00000 -0.00000 33 5XZ -0.00273 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00169 -0.00115 0.00090 -0.00110 35 3 Cl 1S -0.00000 0.00070 0.00230 0.00022 -0.00018 36 2S 0.00000 -0.00225 -0.00898 -0.00087 0.00077 37 2PX -0.00549 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 -0.02174 -0.01409 -0.00086 -0.00159 39 2PZ -0.00000 0.01262 -0.01310 -0.00117 -0.00044 40 3S -0.00000 0.00327 0.02712 0.00166 -0.00161 41 3PX 0.01603 -0.00000 -0.00000 -0.00000 -0.00000 42 3PY -0.00000 0.05351 0.03797 0.00159 0.00386 43 3PZ 0.00000 -0.03187 0.03509 0.00353 0.00166 44 4S -0.00000 -0.00055 0.01225 0.00065 -0.00329 45 4PX 0.02199 -0.00000 -0.00000 -0.00000 -0.00000 46 4PY -0.00000 0.02552 0.02254 0.00097 -0.00058 47 4PZ 0.00000 -0.02254 0.02732 0.00157 0.00163 48 5XX 0.00000 -0.00097 0.00157 -0.00002 -0.00013 49 5YY 0.00000 0.00058 0.00163 -0.00013 0.00132 50 5ZZ -0.00000 0.00151 -0.00222 0.00010 -0.00084 51 5XY -0.00920 0.00000 -0.00000 0.00000 0.00000 52 5XZ -0.00544 -0.00000 0.00000 0.00000 0.00000 53 5YZ -0.00000 0.00425 -0.00280 0.00014 -0.00055 31 32 33 34 35 31 5ZZ 0.00107 32 5XY -0.00000 0.00306 33 5XZ 0.00000 -0.00154 0.00078 34 5YZ -0.00039 0.00000 -0.00000 0.00208 35 3 Cl 1S 0.00006 0.00000 -0.00000 0.00033 1.08049 36 2S -0.00025 0.00000 0.00000 -0.00136 -0.30926 37 2PX -0.00000 -0.00330 0.00223 0.00000 -0.00000 38 2PY 0.00199 0.00000 0.00000 -0.00382 0.00236 39 2PZ 0.00138 0.00000 0.00000 -0.00203 0.00057 40 3S -0.00023 0.00000 -0.00000 0.00368 0.02645 41 3PX 0.00000 0.00925 -0.00624 0.00000 0.00000 42 3PY -0.00598 -0.00000 -0.00000 0.01031 -0.00609 43 3PZ -0.00338 -0.00000 -0.00000 0.00542 -0.00139 44 4S 0.00174 0.00000 0.00000 -0.00006 0.03322 45 4PX -0.00000 0.00920 -0.00544 0.00000 0.00000 46 4PY -0.00151 -0.00000 -0.00000 0.00425 -0.00239 47 4PZ -0.00222 -0.00000 -0.00000 0.00280 -0.00017 48 5XX 0.00010 0.00000 -0.00000 -0.00014 0.01135 49 5YY -0.00084 0.00000 -0.00000 0.00055 0.01197 50 5ZZ 0.00058 0.00000 0.00000 -0.00040 0.01153 51 5XY 0.00000 -0.00294 0.00146 -0.00000 -0.00000 52 5XZ -0.00000 -0.00146 0.00073 -0.00000 0.00000 53 5YZ 0.00040 0.00000 0.00000 -0.00014 0.00035 36 37 38 39 40 36 2S 1.19485 37 2PX 0.00000 1.06915 38 2PY -0.01163 -0.00000 1.04211 39 2PZ -0.00357 0.00000 -0.00768 1.06439 40 3S -0.23164 -0.00000 0.02187 0.00287 0.63629 41 3PX -0.00000 -0.19698 0.00000 -0.00000 0.00000 42 3PY 0.02998 0.00000 -0.12430 0.01998 -0.05604 43 3PZ 0.00886 -0.00000 0.02040 -0.18434 -0.00665 44 4S -0.13903 -0.00000 0.04105 0.02031 0.25576 45 4PX -0.00000 -0.12647 0.00000 -0.00000 0.00000 46 4PY 0.01216 0.00000 -0.05763 0.02319 -0.02645 47 4PZ 0.00236 -0.00000 0.02055 -0.11080 0.00043 48 5XX -0.01283 -0.00000 0.00363 0.00104 -0.00935 49 5YY -0.01536 0.00000 -0.01099 -0.00165 -0.00291 50 5ZZ -0.01369 -0.00000 0.00361 -0.00118 -0.00790 51 5XY 0.00000 0.00040 0.00000 0.00000 0.00000 52 5XZ -0.00000 0.00037 0.00000 0.00000 -0.00000 53 5YZ -0.00155 0.00000 -0.00411 -0.00323 0.00321 41 42 43 44 45 41 3PX 0.58344 42 3PY -0.00000 0.39173 43 3PZ 0.00000 -0.05171 0.55061 44 4S 0.00000 -0.10003 -0.04994 0.12960 45 4PX 0.30840 -0.00000 0.00000 0.00000 0.17013 46 4PY -0.00000 0.12834 -0.05978 -0.02801 -0.00000 47 4PZ 0.00000 -0.05156 0.26744 -0.01487 0.00000 48 5XX 0.00000 -0.00965 -0.00281 0.00017 0.00000 49 5YY -0.00000 0.03139 0.00512 -0.00849 -0.00000 50 5ZZ 0.00000 -0.00932 0.00364 -0.00081 0.00000 51 5XY -0.00091 -0.00000 -0.00000 0.00000 -0.00498 52 5XZ -0.00087 -0.00000 -0.00000 0.00000 -0.00273 53 5YZ -0.00000 0.01197 0.00935 -0.00345 -0.00000 46 47 48 49 50 46 4PY 0.04946 47 4PZ -0.03488 0.13669 48 5XX -0.00197 0.00016 0.00092 49 5YY 0.00869 0.00033 -0.00066 0.00337 50 5ZZ -0.00330 0.00125 0.00050 -0.00062 0.00107 51 5XY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 52 5XZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 53 5YZ 0.00169 0.00115 -0.00090 0.00110 0.00039 51 52 53 51 5XY 0.00306 52 5XZ 0.00154 0.00078 53 5YZ -0.00000 -0.00000 0.00208 Beta Density Matrix: 1 2 3 4 5 1 1 C 1S 1.01946 2 2S -0.02158 0.13864 3 2PX 0.00000 0.00000 0.04155 4 2PY 0.00000 0.00000 -0.00000 0.14681 5 2PZ 0.01604 -0.03486 0.00000 -0.00000 0.04963 6 3S -0.08025 0.14137 0.00000 0.00000 -0.03661 7 3PX 0.00000 0.00000 0.02649 -0.00000 -0.00000 8 3PY 0.00000 0.00000 -0.00000 0.04827 0.00000 9 3PZ 0.00802 -0.01042 0.00000 -0.00000 0.02914 10 4XX -0.00418 -0.00996 0.00000 -0.00000 0.00376 11 4YY -0.01310 0.01013 0.00000 0.00000 0.00112 12 4ZZ -0.00686 -0.00426 -0.00000 0.00000 -0.00443 13 4XY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 14 4XZ -0.00000 -0.00000 -0.00405 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01127 -0.00000 16 2 Cl 1S -0.00067 0.00097 -0.00000 0.00468 -0.00144 17 2S 0.00266 -0.00310 0.00000 -0.01917 0.00607 18 2PX 0.00000 -0.00000 -0.03755 -0.00000 0.00000 19 2PY -0.01887 0.03684 -0.00000 0.05767 -0.03118 20 2PZ 0.01463 -0.03066 0.00000 -0.03503 -0.02211 21 3S -0.00313 0.00140 -0.00000 0.03832 -0.00978 22 3PX -0.00000 0.00000 0.09508 0.00000 -0.00000 23 3PY 0.04603 -0.09254 0.00000 -0.14359 0.07612 24 3PZ -0.03665 0.07729 -0.00000 0.08646 0.05737 25 4S 0.01868 -0.03406 0.00000 -0.02109 0.01241 26 4PX -0.00000 0.00000 0.04557 0.00000 -0.00000 27 4PY 0.00394 -0.01136 -0.00000 -0.04113 0.02305 28 4PZ -0.01113 0.02514 -0.00000 0.02450 0.03349 29 5XX 0.00257 -0.00557 0.00000 -0.00590 0.00232 30 5YY -0.00675 0.01268 -0.00000 0.01048 -0.00811 31 5ZZ 0.00002 -0.00070 0.00000 0.00057 0.00387 32 5XY 0.00000 -0.00000 -0.00552 -0.00000 0.00000 33 5XZ -0.00000 0.00000 0.00218 0.00000 0.00000 34 5YZ 0.00571 -0.01122 0.00000 -0.01272 -0.00009 35 3 Cl 1S -0.00067 0.00097 0.00000 -0.00468 -0.00144 36 2S 0.00266 -0.00310 -0.00000 0.01917 0.00607 37 2PX -0.00000 0.00000 -0.03755 -0.00000 -0.00000 38 2PY 0.01887 -0.03684 -0.00000 0.05767 0.03118 39 2PZ 0.01463 -0.03066 -0.00000 0.03503 -0.02211 40 3S -0.00313 0.00140 0.00000 -0.03832 -0.00978 41 3PX 0.00000 -0.00000 0.09508 0.00000 0.00000 42 3PY -0.04603 0.09254 0.00000 -0.14359 -0.07612 43 3PZ -0.03665 0.07729 0.00000 -0.08646 0.05737 44 4S 0.01868 -0.03406 -0.00000 0.02109 0.01241 45 4PX 0.00000 -0.00000 0.04557 0.00000 0.00000 46 4PY -0.00394 0.01136 -0.00000 -0.04113 -0.02305 47 4PZ -0.01113 0.02514 0.00000 -0.02450 0.03349 48 5XX 0.00257 -0.00557 -0.00000 0.00590 0.00232 49 5YY -0.00675 0.01268 0.00000 -0.01048 -0.00811 50 5ZZ 0.00002 -0.00070 0.00000 -0.00057 0.00387 51 5XY 0.00000 -0.00000 0.00552 0.00000 0.00000 52 5XZ 0.00000 -0.00000 0.00218 0.00000 0.00000 53 5YZ -0.00571 0.01122 0.00000 -0.01272 0.00009 6 7 8 9 10 6 3S 0.15221 7 3PX 0.00000 0.01689 8 3PY 0.00000 -0.00000 0.01913 9 3PZ -0.01228 0.00000 -0.00000 0.01821 10 4XX -0.00962 0.00000 0.00000 0.00152 0.00080 11 4YY 0.01024 0.00000 0.00000 0.00177 -0.00058 12 4ZZ -0.00370 -0.00000 0.00000 -0.00328 0.00018 13 4XY -0.00000 0.00000 0.00000 -0.00000 -0.00000 14 4XZ -0.00000 -0.00258 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00257 -0.00000 0.00000 16 2 Cl 1S -0.00383 0.00000 -0.00088 -0.00001 -0.00027 17 2S 0.01735 -0.00000 0.00377 -0.00032 0.00113 18 2PX -0.00000 -0.02282 -0.00000 0.00000 0.00000 19 2PY 0.04369 0.00000 0.01608 -0.01833 -0.00340 20 2PZ -0.03071 0.00000 -0.02130 -0.01631 0.00115 21 3S -0.03618 0.00000 -0.00511 0.00176 -0.00222 22 3PX 0.00000 0.06064 0.00000 -0.00000 -0.00000 23 3PY -0.10426 -0.00000 -0.03562 0.04281 0.00779 24 3PZ 0.07962 -0.00000 0.05186 0.04403 -0.00292 25 4S -0.05200 0.00000 -0.01553 0.00850 0.00171 26 4PX 0.00000 0.02904 -0.00000 -0.00000 -0.00000 27 4PY -0.01502 -0.00000 -0.00689 0.01461 0.00131 28 4PZ 0.02540 -0.00000 0.01966 0.02400 -0.00049 29 5XX -0.00531 0.00000 -0.00175 0.00091 0.00045 30 5YY 0.01358 0.00000 0.00302 -0.00422 -0.00102 31 5ZZ -0.00044 0.00000 0.00081 0.00238 0.00019 32 5XY -0.00000 -0.00352 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00139 0.00000 0.00000 -0.00000 34 5YZ -0.01158 0.00000 -0.00451 -0.00106 0.00069 35 3 Cl 1S -0.00383 -0.00000 0.00088 -0.00001 -0.00027 36 2S 0.01735 0.00000 -0.00377 -0.00032 0.00113 37 2PX 0.00000 -0.02282 -0.00000 -0.00000 -0.00000 38 2PY -0.04369 0.00000 0.01608 0.01833 0.00340 39 2PZ -0.03071 -0.00000 0.02130 -0.01631 0.00115 40 3S -0.03618 -0.00000 0.00511 0.00176 -0.00222 41 3PX -0.00000 0.06064 0.00000 0.00000 0.00000 42 3PY 0.10426 -0.00000 -0.03562 -0.04281 -0.00779 43 3PZ 0.07962 0.00000 -0.05186 0.04403 -0.00292 44 4S -0.05200 -0.00000 0.01553 0.00850 0.00171 45 4PX -0.00000 0.02904 0.00000 0.00000 0.00000 46 4PY 0.01502 -0.00000 -0.00689 -0.01461 -0.00131 47 4PZ 0.02540 0.00000 -0.01966 0.02400 -0.00049 48 5XX -0.00531 -0.00000 0.00175 0.00091 0.00045 49 5YY 0.01358 -0.00000 -0.00302 -0.00422 -0.00102 50 5ZZ -0.00044 0.00000 -0.00081 0.00238 0.00019 51 5XY -0.00000 0.00352 0.00000 0.00000 0.00000 52 5XZ -0.00000 0.00139 0.00000 -0.00000 0.00000 53 5YZ 0.01158 0.00000 -0.00451 0.00106 -0.00069 11 12 13 14 15 11 4YY 0.00134 12 4ZZ -0.00075 0.00091 13 4XY -0.00000 0.00000 0.00061 14 4XZ -0.00000 0.00000 -0.00000 0.00039 15 4YZ -0.00000 -0.00000 0.00000 -0.00000 0.00130 16 2 Cl 1S 0.00078 0.00007 -0.00000 0.00000 -0.00080 17 2S -0.00356 -0.00034 0.00000 -0.00000 0.00358 18 2PX 0.00000 0.00000 -0.00549 0.00382 0.00000 19 2PY 0.00223 0.00232 0.00000 0.00000 -0.00770 20 2PZ -0.00645 0.00487 0.00000 0.00000 -0.00064 21 3S 0.00492 -0.00007 -0.00000 0.00000 -0.00663 22 3PX -0.00000 -0.00000 0.01313 -0.00926 -0.00000 23 3PY -0.00104 -0.00461 -0.00000 -0.00000 0.01653 24 3PZ 0.01302 -0.01243 -0.00000 -0.00000 0.00264 25 4S 0.00019 -0.00009 -0.00000 0.00000 -0.00032 26 4PX -0.00000 -0.00000 0.00690 -0.00444 0.00000 27 4PY 0.00147 -0.00245 -0.00000 -0.00000 0.00624 28 4PZ 0.00567 -0.00603 -0.00000 -0.00000 0.00275 29 5XX -0.00040 0.00006 0.00000 -0.00000 0.00049 30 5YY 0.00048 0.00031 0.00000 -0.00000 -0.00099 31 5ZZ 0.00026 -0.00045 -0.00000 -0.00000 0.00016 32 5XY 0.00000 -0.00000 -0.00033 0.00054 0.00000 33 5XZ 0.00000 -0.00000 0.00016 -0.00021 -0.00000 34 5YZ -0.00115 0.00071 0.00000 -0.00000 0.00085 35 3 Cl 1S 0.00078 0.00007 -0.00000 -0.00000 0.00080 36 2S -0.00356 -0.00034 0.00000 0.00000 -0.00358 37 2PX -0.00000 0.00000 0.00549 0.00382 0.00000 38 2PY -0.00223 -0.00232 -0.00000 0.00000 -0.00770 39 2PZ -0.00645 0.00487 0.00000 -0.00000 0.00064 40 3S 0.00492 -0.00007 -0.00000 -0.00000 0.00663 41 3PX 0.00000 -0.00000 -0.01313 -0.00926 -0.00000 42 3PY 0.00104 0.00461 0.00000 -0.00000 0.01653 43 3PZ 0.01302 -0.01243 -0.00000 0.00000 -0.00264 44 4S 0.00019 -0.00009 -0.00000 0.00000 0.00032 45 4PX 0.00000 -0.00000 -0.00690 -0.00444 -0.00000 46 4PY -0.00147 0.00245 0.00000 -0.00000 0.00624 47 4PZ 0.00567 -0.00603 -0.00000 0.00000 -0.00275 48 5XX -0.00040 0.00006 0.00000 0.00000 -0.00049 49 5YY 0.00048 0.00031 0.00000 -0.00000 0.00099 50 5ZZ 0.00026 -0.00045 -0.00000 0.00000 -0.00016 51 5XY 0.00000 -0.00000 -0.00033 -0.00054 -0.00000 52 5XZ -0.00000 0.00000 -0.00016 -0.00021 -0.00000 53 5YZ 0.00115 -0.00071 -0.00000 -0.00000 0.00085 16 17 18 19 20 16 2 Cl 1S 1.08041 17 2S -0.30898 1.19392 18 2PX 0.00000 -0.00000 1.05833 19 2PY -0.00255 0.01228 -0.00000 1.04250 20 2PZ 0.00167 -0.00773 0.00000 0.01321 1.04987 21 3S 0.02546 -0.22801 0.00000 -0.02499 0.01721 22 3PX -0.00000 0.00000 -0.16707 0.00000 0.00000 23 3PY 0.00660 -0.03177 0.00000 -0.12515 -0.03534 24 3PZ -0.00434 0.01999 -0.00000 -0.03498 -0.14472 25 4S 0.03334 -0.13973 0.00000 -0.03858 0.02155 26 4PX -0.00000 0.00000 -0.10613 0.00000 0.00000 27 4PY 0.00278 -0.01382 0.00000 -0.06072 -0.03039 28 4PZ -0.00187 0.00877 -0.00000 -0.02976 -0.08782 29 5XX 0.01113 -0.01184 -0.00000 -0.00332 0.00165 30 5YY 0.01216 -0.01639 -0.00000 0.01021 0.00022 31 5ZZ 0.01133 -0.01269 0.00000 -0.00219 -0.00411 32 5XY -0.00000 0.00000 0.00730 -0.00000 -0.00000 33 5XZ 0.00000 -0.00000 -0.00316 0.00000 -0.00000 34 5YZ -0.00023 0.00089 0.00000 -0.00515 0.00806 35 3 Cl 1S -0.00001 0.00007 0.00000 -0.00113 -0.00017 36 2S 0.00007 -0.00037 -0.00000 0.00474 0.00089 37 2PX -0.00000 0.00000 -0.00910 -0.00000 -0.00000 38 2PY 0.00113 -0.00474 -0.00000 0.01463 -0.00080 39 2PZ -0.00017 0.00089 -0.00000 0.00080 -0.00928 40 3S 0.00012 -0.00038 0.00000 -0.01231 -0.00214 41 3PX 0.00000 -0.00000 0.02425 0.00000 0.00000 42 3PY -0.00283 0.01144 0.00000 -0.03952 0.00079 43 3PZ 0.00052 -0.00243 0.00000 -0.00180 0.02418 44 4S -0.00009 -0.00027 0.00000 -0.00724 -0.01151 45 4PX 0.00000 -0.00000 0.01683 0.00000 0.00000 46 4PY -0.00122 0.00432 0.00000 -0.02364 -0.00646 47 4PZ 0.00064 -0.00271 -0.00000 0.00294 0.00964 48 5XX 0.00020 -0.00080 0.00000 0.00050 -0.00049 49 5YY -0.00031 0.00125 0.00000 0.00083 0.00165 50 5ZZ 0.00016 -0.00063 0.00000 -0.00116 -0.00071 51 5XY 0.00000 -0.00000 -0.00226 -0.00000 -0.00000 52 5XZ 0.00000 -0.00000 -0.00066 0.00000 0.00000 53 5YZ -0.00022 0.00094 0.00000 -0.00265 -0.00070 21 22 23 24 25 21 3S 0.62433 22 3PX -0.00000 0.50095 23 3PY 0.06420 -0.00000 0.39338 24 3PZ -0.04438 0.00000 0.09225 0.44266 25 4S 0.25718 -0.00000 0.09416 -0.05329 0.12815 26 4PX -0.00000 0.25237 -0.00000 -0.00000 -0.00000 27 4PY 0.03104 -0.00000 0.13603 0.07854 0.02836 28 4PZ -0.02138 0.00000 0.07723 0.20490 -0.01774 29 5XX -0.01158 0.00000 0.00892 -0.00456 -0.00109 30 5YY -0.00141 0.00000 -0.02915 -0.00010 -0.00652 31 5ZZ -0.00973 0.00000 0.00567 0.01108 -0.00279 32 5XY 0.00000 -0.01965 0.00000 0.00000 0.00000 33 5XZ -0.00000 0.00848 -0.00000 0.00000 -0.00000 34 5YZ -0.00211 -0.00000 0.01462 -0.02209 0.00476 35 3 Cl 1S 0.00012 -0.00000 0.00283 0.00052 -0.00009 36 2S -0.00038 0.00000 -0.01144 -0.00243 -0.00027 37 2PX -0.00000 0.02425 0.00000 0.00000 -0.00000 38 2PY 0.01231 0.00000 -0.03952 0.00180 0.00724 39 2PZ -0.00214 0.00000 -0.00079 0.02418 -0.01151 40 3S 0.00155 -0.00000 0.03165 0.00660 0.00526 41 3PX 0.00000 -0.06493 -0.00000 -0.00000 0.00000 42 3PY -0.03165 -0.00000 0.10732 -0.00096 -0.01441 43 3PZ 0.00660 -0.00000 0.00096 -0.06308 0.02697 44 4S 0.00526 -0.00000 0.01441 0.02697 0.00458 45 4PX 0.00000 -0.04403 -0.00000 -0.00000 0.00000 46 4PY -0.00920 -0.00000 0.05904 0.01535 -0.00244 47 4PZ 0.00663 0.00000 -0.00771 -0.02590 0.01385 48 5XX 0.00142 -0.00000 -0.00065 0.00174 0.00070 49 5YY -0.00321 -0.00000 -0.00182 -0.00390 -0.00302 50 5ZZ 0.00107 -0.00000 0.00372 0.00218 0.00163 51 5XY 0.00000 0.00565 0.00000 0.00000 0.00000 52 5XZ 0.00000 0.00151 -0.00000 -0.00000 0.00000 53 5YZ -0.00227 -0.00000 0.00717 0.00178 0.00008 26 27 28 29 30 26 4PX 0.12788 27 4PY -0.00000 0.05483 28 4PZ 0.00000 0.04714 0.09857 29 5XX 0.00000 0.00176 -0.00101 0.00094 30 5YY 0.00000 -0.00845 -0.00286 -0.00066 0.00296 31 5ZZ 0.00000 0.00242 0.00560 0.00052 -0.00018 32 5XY -0.00973 0.00000 0.00000 -0.00000 -0.00000 33 5XZ 0.00422 -0.00000 0.00000 0.00000 0.00000 34 5YZ -0.00000 0.00212 -0.00839 0.00090 -0.00154 35 3 Cl 1S -0.00000 0.00122 0.00064 0.00020 -0.00031 36 2S 0.00000 -0.00432 -0.00271 -0.00080 0.00125 37 2PX 0.01683 0.00000 0.00000 -0.00000 -0.00000 38 2PY 0.00000 -0.02364 -0.00294 -0.00050 -0.00083 39 2PZ -0.00000 0.00646 0.00964 -0.00049 0.00165 40 3S -0.00000 0.00920 0.00663 0.00142 -0.00321 41 3PX -0.04403 -0.00000 -0.00000 0.00000 0.00000 42 3PY -0.00000 0.05904 0.00771 0.00065 0.00182 43 3PZ 0.00000 -0.01535 -0.02590 0.00174 -0.00390 44 4S -0.00000 0.00244 0.01385 0.00070 -0.00302 45 4PX -0.02789 -0.00000 -0.00000 0.00000 0.00000 46 4PY 0.00000 0.02894 0.01156 0.00063 -0.00106 47 4PZ 0.00000 -0.01156 -0.01115 0.00071 -0.00203 48 5XX -0.00000 -0.00063 0.00071 0.00001 -0.00019 49 5YY -0.00000 0.00106 -0.00203 -0.00019 0.00094 50 5ZZ -0.00000 0.00090 0.00137 0.00011 -0.00046 51 5XY 0.00239 -0.00000 0.00000 0.00000 -0.00000 52 5XZ 0.00056 -0.00000 -0.00000 0.00000 0.00000 53 5YZ -0.00000 0.00326 0.00151 0.00010 -0.00017 31 32 33 34 35 31 5ZZ 0.00083 32 5XY -0.00000 0.00091 33 5XZ 0.00000 -0.00038 0.00016 34 5YZ -0.00031 0.00000 -0.00000 0.00228 35 3 Cl 1S 0.00016 0.00000 -0.00000 0.00022 1.08041 36 2S -0.00063 -0.00000 0.00000 -0.00094 -0.30898 37 2PX -0.00000 0.00226 -0.00066 0.00000 -0.00000 38 2PY 0.00116 0.00000 0.00000 -0.00265 0.00255 39 2PZ -0.00071 -0.00000 -0.00000 0.00070 0.00167 40 3S 0.00107 0.00000 -0.00000 0.00227 0.02546 41 3PX 0.00000 -0.00565 0.00151 -0.00000 0.00000 42 3PY -0.00372 -0.00000 -0.00000 0.00717 -0.00660 43 3PZ 0.00218 0.00000 0.00000 -0.00178 -0.00434 44 4S 0.00163 0.00000 0.00000 -0.00008 0.03334 45 4PX 0.00000 -0.00239 0.00056 -0.00000 0.00000 46 4PY -0.00090 0.00000 -0.00000 0.00326 -0.00278 47 4PZ 0.00137 0.00000 0.00000 -0.00151 -0.00187 48 5XX 0.00011 0.00000 -0.00000 -0.00010 0.01113 49 5YY -0.00046 0.00000 -0.00000 0.00017 0.01216 50 5ZZ 0.00023 0.00000 0.00000 -0.00010 0.01133 51 5XY 0.00000 -0.00056 0.00020 -0.00000 -0.00000 52 5XZ -0.00000 -0.00020 0.00007 -0.00000 0.00000 53 5YZ 0.00010 0.00000 0.00000 -0.00000 0.00023 36 37 38 39 40 36 2S 1.19392 37 2PX 0.00000 1.05833 38 2PY -0.01228 -0.00000 1.04250 39 2PZ -0.00773 0.00000 -0.01321 1.04987 40 3S -0.22801 -0.00000 0.02499 0.01721 0.62433 41 3PX -0.00000 -0.16707 0.00000 -0.00000 0.00000 42 3PY 0.03177 0.00000 -0.12515 0.03534 -0.06420 43 3PZ 0.01999 -0.00000 0.03498 -0.14472 -0.04438 44 4S -0.13973 -0.00000 0.03858 0.02155 0.25718 45 4PX -0.00000 -0.10613 0.00000 -0.00000 0.00000 46 4PY 0.01382 0.00000 -0.06072 0.03039 -0.03104 47 4PZ 0.00877 -0.00000 0.02976 -0.08782 -0.02138 48 5XX -0.01184 0.00000 0.00332 0.00165 -0.01158 49 5YY -0.01639 0.00000 -0.01021 0.00022 -0.00141 50 5ZZ -0.01269 -0.00000 0.00219 -0.00411 -0.00973 51 5XY 0.00000 -0.00730 0.00000 -0.00000 0.00000 52 5XZ -0.00000 -0.00316 0.00000 0.00000 -0.00000 53 5YZ -0.00089 0.00000 -0.00515 -0.00806 0.00211 41 42 43 44 45 41 3PX 0.50095 42 3PY -0.00000 0.39338 43 3PZ 0.00000 -0.09225 0.44266 44 4S 0.00000 -0.09416 -0.05329 0.12815 45 4PX 0.25237 -0.00000 0.00000 0.00000 0.12788 46 4PY -0.00000 0.13603 -0.07854 -0.02836 -0.00000 47 4PZ 0.00000 -0.07723 0.20490 -0.01774 0.00000 48 5XX -0.00000 -0.00892 -0.00456 -0.00109 -0.00000 49 5YY -0.00000 0.02915 -0.00010 -0.00652 -0.00000 50 5ZZ 0.00000 -0.00567 0.01108 -0.00279 0.00000 51 5XY 0.01965 -0.00000 0.00000 0.00000 0.00973 52 5XZ 0.00848 -0.00000 -0.00000 0.00000 0.00422 53 5YZ -0.00000 0.01462 0.02209 -0.00476 -0.00000 46 47 48 49 50 46 4PY 0.05483 47 4PZ -0.04714 0.09857 48 5XX -0.00176 -0.00101 0.00094 49 5YY 0.00845 -0.00286 -0.00066 0.00296 50 5ZZ -0.00242 0.00560 0.00052 -0.00018 0.00083 51 5XY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 52 5XZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 53 5YZ 0.00212 0.00839 -0.00090 0.00154 0.00031 51 52 53 51 5XY 0.00091 52 5XZ 0.00038 0.00016 53 5YZ -0.00000 -0.00000 0.00228 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05454 2 2S -0.01733 0.37335 3 2PX 0.00000 0.00000 0.50096 4 2PY 0.00000 0.00000 0.00000 0.30822 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32725 6 3S -0.04144 0.34859 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.20959 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05758 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11705 10 4XX -0.00095 -0.00995 0.00000 0.00000 0.00000 11 4YY -0.00172 0.00451 0.00000 0.00000 0.00000 12 4ZZ -0.00115 -0.00718 0.00000 0.00000 0.00000 13 4XY -0.00000 -0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S -0.00000 -0.00000 0.00000 0.00001 0.00000 17 2S 0.00000 0.00001 -0.00000 -0.00054 -0.00018 18 2PX 0.00000 -0.00000 -0.00003 -0.00000 -0.00000 19 2PY 0.00000 -0.00037 -0.00000 -0.00144 -0.00059 20 2PZ 0.00000 -0.00010 -0.00000 -0.00048 -0.00000 21 3S 0.00003 -0.00219 0.00000 0.01062 0.00421 22 3PX -0.00000 0.00000 0.00213 0.00000 0.00000 23 3PY -0.00127 0.02479 0.00000 0.05341 0.02507 24 3PZ -0.00029 0.00635 0.00000 0.01995 0.00000 25 4S 0.00162 -0.01877 -0.00000 -0.00763 -0.00198 26 4PX -0.00000 0.00000 -0.00602 0.00000 0.00000 27 4PY -0.00008 0.00315 0.00000 0.01166 0.00974 28 4PZ 0.00010 -0.00001 0.00000 0.00651 -0.00130 29 5XX 0.00000 -0.00035 0.00000 -0.00061 -0.00009 30 5YY -0.00008 0.00302 -0.00000 0.00372 0.00300 31 5ZZ -0.00000 0.00013 -0.00000 0.00004 -0.00018 32 5XY -0.00000 0.00000 0.00269 -0.00000 0.00000 33 5XZ -0.00000 0.00000 0.00064 0.00000 -0.00000 34 5YZ -0.00007 0.00241 -0.00000 0.00345 -0.00018 35 3 Cl 1S -0.00000 -0.00000 0.00000 0.00001 0.00000 36 2S 0.00000 0.00001 0.00000 -0.00054 -0.00018 37 2PX 0.00000 -0.00000 -0.00003 -0.00000 -0.00000 38 2PY 0.00000 -0.00037 0.00000 -0.00144 -0.00059 39 2PZ 0.00000 -0.00010 -0.00000 -0.00048 -0.00000 40 3S 0.00003 -0.00219 0.00000 0.01062 0.00421 41 3PX 0.00000 0.00000 0.00213 0.00000 0.00000 42 3PY -0.00127 0.02479 -0.00000 0.05341 0.02507 43 3PZ -0.00029 0.00635 0.00000 0.01995 0.00000 44 4S 0.00162 -0.01877 0.00000 -0.00763 -0.00198 45 4PX 0.00000 0.00000 -0.00602 0.00000 0.00000 46 4PY -0.00008 0.00315 -0.00000 0.01166 0.00974 47 4PZ 0.00010 -0.00001 0.00000 0.00651 -0.00130 48 5XX 0.00000 -0.00035 0.00000 -0.00061 -0.00009 49 5YY -0.00008 0.00302 0.00000 0.00372 0.00300 50 5ZZ -0.00000 0.00013 0.00000 0.00004 -0.00018 51 5XY -0.00000 0.00000 0.00269 -0.00000 0.00000 52 5XZ -0.00000 0.00000 0.00064 0.00000 0.00000 53 5YZ -0.00007 0.00241 0.00000 0.00345 -0.00018 6 7 8 9 10 6 3S 0.56239 7 3PX 0.00000 0.27667 8 3PY 0.00000 0.00000 0.03848 9 3PZ 0.00000 0.00000 0.00000 0.13131 10 4XX -0.00740 0.00000 0.00000 0.00000 0.00108 11 4YY -0.00102 0.00000 0.00000 0.00000 -0.00024 12 4ZZ -0.00607 0.00000 0.00000 0.00000 0.00008 13 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 16 2 Cl 1S -0.00008 -0.00000 -0.00003 0.00002 -0.00000 17 2S 0.00287 0.00000 0.00095 -0.00041 0.00000 18 2PX -0.00000 0.00014 -0.00000 -0.00000 -0.00000 19 2PY -0.00129 -0.00000 -0.00097 -0.00115 0.00000 20 2PZ 0.00002 -0.00000 -0.00086 0.00003 0.00000 21 3S -0.03166 -0.00000 -0.00427 0.00448 -0.00022 22 3PX 0.00000 -0.00457 0.00000 0.00000 0.00000 23 3PY 0.03366 0.00000 0.01613 0.02525 -0.00093 24 3PZ -0.00120 0.00000 0.01884 -0.00110 -0.00019 25 4S -0.05089 -0.00000 -0.01545 -0.00482 0.00036 26 4PX 0.00000 -0.02513 -0.00000 0.00000 -0.00000 27 4PY 0.00300 -0.00000 0.00215 0.01190 -0.00064 28 4PZ -0.01463 0.00000 0.00973 -0.00438 -0.00019 29 5XX -0.00189 -0.00000 -0.00114 -0.00022 0.00001 30 5YY 0.00465 -0.00000 0.00206 0.00328 -0.00008 31 5ZZ 0.00113 -0.00000 0.00038 -0.00103 0.00001 32 5XY 0.00000 0.00367 -0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00088 0.00000 0.00000 0.00000 34 5YZ 0.00210 -0.00000 0.00063 0.00039 -0.00003 35 3 Cl 1S -0.00008 0.00000 -0.00003 0.00002 -0.00000 36 2S 0.00287 0.00000 0.00095 -0.00041 0.00000 37 2PX -0.00000 0.00014 -0.00000 -0.00000 -0.00000 38 2PY -0.00129 0.00000 -0.00097 -0.00115 0.00000 39 2PZ 0.00002 -0.00000 -0.00086 0.00003 0.00000 40 3S -0.03166 0.00000 -0.00427 0.00448 -0.00022 41 3PX 0.00000 -0.00457 0.00000 0.00000 0.00000 42 3PY 0.03366 -0.00000 0.01613 0.02525 -0.00093 43 3PZ -0.00120 0.00000 0.01884 -0.00110 -0.00019 44 4S -0.05089 0.00000 -0.01545 -0.00482 0.00036 45 4PX 0.00000 -0.02513 0.00000 0.00000 0.00000 46 4PY 0.00300 -0.00000 0.00215 0.01190 -0.00064 47 4PZ -0.01463 0.00000 0.00973 -0.00438 -0.00019 48 5XX -0.00189 0.00000 -0.00114 -0.00022 0.00001 49 5YY 0.00465 0.00000 0.00206 0.00328 -0.00008 50 5ZZ 0.00113 0.00000 0.00038 -0.00103 0.00001 51 5XY 0.00000 0.00367 -0.00000 0.00000 -0.00000 52 5XZ -0.00000 0.00088 -0.00000 0.00000 0.00000 53 5YZ 0.00210 -0.00000 0.00063 0.00039 -0.00003 11 12 13 14 15 11 4YY 0.00279 12 4ZZ -0.00028 0.00158 13 4XY 0.00000 -0.00000 0.00125 14 4XZ -0.00000 0.00000 -0.00000 0.00063 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00239 16 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00009 -0.00000 -0.00000 -0.00000 -0.00006 18 2PX 0.00000 -0.00000 -0.00003 -0.00001 -0.00000 19 2PY -0.00005 -0.00002 0.00000 -0.00000 -0.00016 20 2PZ -0.00010 0.00000 -0.00000 0.00000 0.00001 21 3S 0.00206 0.00002 0.00000 0.00000 0.00116 22 3PX -0.00000 -0.00000 0.00204 0.00055 0.00000 23 3PY 0.00056 0.00117 -0.00000 0.00000 0.00450 24 3PZ 0.00430 -0.00040 0.00000 -0.00000 -0.00009 25 4S 0.00052 -0.00002 0.00000 0.00000 0.00004 26 4PX -0.00000 0.00000 0.00135 0.00032 -0.00000 27 4PY -0.00049 0.00155 -0.00000 0.00000 0.00057 28 4PZ 0.00317 -0.00103 0.00000 0.00000 0.00033 29 5XX -0.00002 0.00000 0.00000 0.00000 -0.00003 30 5YY 0.00019 0.00008 -0.00000 -0.00000 0.00033 31 5ZZ -0.00001 -0.00001 0.00000 -0.00000 -0.00001 32 5XY -0.00000 0.00000 0.00005 0.00006 0.00000 33 5XZ 0.00000 -0.00000 0.00002 0.00000 0.00000 34 5YZ 0.00018 -0.00003 -0.00000 0.00000 0.00008 35 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S -0.00009 -0.00000 -0.00000 -0.00000 -0.00006 37 2PX -0.00000 -0.00000 -0.00003 -0.00001 0.00000 38 2PY -0.00005 -0.00002 0.00000 -0.00000 -0.00016 39 2PZ -0.00010 0.00000 -0.00000 0.00000 0.00001 40 3S 0.00206 0.00002 0.00000 0.00000 0.00116 41 3PX 0.00000 0.00000 0.00204 0.00055 0.00000 42 3PY 0.00056 0.00117 -0.00000 -0.00000 0.00450 43 3PZ 0.00430 -0.00040 0.00000 0.00000 -0.00009 44 4S 0.00052 -0.00002 0.00000 0.00000 0.00004 45 4PX 0.00000 0.00000 0.00135 0.00032 -0.00000 46 4PY -0.00049 0.00155 -0.00000 -0.00000 0.00057 47 4PZ 0.00317 -0.00103 0.00000 0.00000 0.00033 48 5XX -0.00002 0.00000 -0.00000 0.00000 -0.00003 49 5YY 0.00019 0.00008 -0.00000 -0.00000 0.00033 50 5ZZ -0.00001 -0.00001 0.00000 0.00000 -0.00001 51 5XY -0.00000 0.00000 0.00005 0.00006 0.00000 52 5XZ -0.00000 0.00000 0.00002 0.00000 0.00000 53 5YZ 0.00018 -0.00003 0.00000 0.00000 0.00008 16 17 18 19 20 16 2 Cl 1S 2.16090 17 2S -0.16519 2.38877 18 2PX 0.00000 0.00000 2.12749 19 2PY 0.00000 0.00000 0.00000 2.08460 20 2PZ 0.00000 0.00000 0.00000 -0.00000 2.11426 21 3S 0.00058 -0.15436 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.11848 -0.00000 -0.00000 23 3PY 0.00000 0.00000 -0.00000 -0.08118 0.00000 24 3PZ 0.00000 0.00000 -0.00000 0.00000 -0.10709 25 4S 0.00227 -0.07127 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 -0.01661 -0.00000 -0.00000 27 4PY 0.00000 0.00000 -0.00000 -0.00845 0.00000 28 4PZ 0.00000 0.00000 -0.00000 0.00000 -0.01418 29 5XX 0.00006 -0.00378 0.00000 0.00000 0.00000 30 5YY 0.00006 -0.00487 0.00000 0.00000 0.00000 31 5ZZ 0.00006 -0.00404 0.00000 0.00000 0.00000 32 5XY 0.00000 -0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 35 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 37 2PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 38 2PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 39 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 40 3S 0.00000 -0.00000 0.00000 0.00000 -0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY -0.00000 0.00000 0.00000 0.00000 -0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4S 0.00000 -0.00000 0.00000 0.00002 -0.00000 45 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 46 4PY -0.00000 0.00008 0.00000 0.00028 -0.00000 47 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 48 5XX 0.00000 -0.00000 0.00000 -0.00000 0.00000 49 5YY -0.00000 0.00000 0.00000 -0.00000 -0.00000 50 5ZZ 0.00000 -0.00000 0.00000 0.00000 0.00000 51 5XY -0.00000 0.00000 0.00000 -0.00000 -0.00000 52 5XZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 53 5YZ -0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 1.26063 22 3PX 0.00000 1.08439 23 3PY 0.00000 0.00000 0.78511 24 3PZ 0.00000 0.00000 -0.00000 0.99327 25 4S 0.42363 0.00000 0.00000 0.00000 0.25776 26 4PX 0.00000 0.35010 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.16505 0.00000 0.00000 28 4PZ 0.00000 0.00000 -0.00000 0.29490 0.00000 29 5XX -0.01519 0.00000 0.00000 0.00000 -0.00056 30 5YY -0.00313 0.00000 0.00000 0.00000 -0.00913 31 5ZZ -0.01280 0.00000 0.00000 0.00000 -0.00219 32 5XY -0.00000 0.00000 0.00000 0.00000 -0.00000 33 5XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 35 3 Cl 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 36 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 39 2PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 40 3S 0.00001 -0.00000 -0.00014 0.00000 0.00032 41 3PX -0.00000 -0.00003 -0.00000 -0.00000 -0.00000 42 3PY -0.00014 -0.00000 -0.00142 0.00000 -0.00094 43 3PZ -0.00000 0.00000 -0.00000 -0.00002 0.00000 44 4S 0.00032 -0.00000 -0.00094 0.00000 0.00117 45 4PX -0.00000 -0.00047 -0.00000 -0.00000 -0.00000 46 4PY -0.00101 -0.00000 -0.01173 0.00000 -0.00039 47 4PZ -0.00000 -0.00000 -0.00000 0.00016 -0.00000 48 5XX 0.00000 -0.00000 0.00000 -0.00000 0.00002 49 5YY -0.00001 -0.00000 0.00002 0.00000 -0.00018 50 5ZZ 0.00000 0.00000 -0.00000 -0.00000 0.00004 51 5XY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 52 5XZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 53 5YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 26 27 28 29 30 26 4PX 0.29801 27 4PY 0.00000 0.10429 28 4PZ 0.00000 -0.00000 0.23526 29 5XX 0.00000 0.00000 0.00000 0.00186 30 5YY 0.00000 0.00000 0.00000 -0.00044 0.00633 31 5ZZ 0.00000 0.00000 0.00000 0.00034 -0.00027 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 Cl 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 36 2S 0.00000 0.00008 0.00000 -0.00000 0.00000 37 2PX 0.00001 0.00000 0.00000 0.00000 -0.00000 38 2PY -0.00000 0.00028 0.00000 -0.00000 -0.00000 39 2PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 40 3S 0.00000 -0.00101 -0.00000 0.00000 -0.00001 41 3PX -0.00047 -0.00000 -0.00000 -0.00000 0.00000 42 3PY 0.00000 -0.01173 -0.00000 0.00000 0.00002 43 3PZ 0.00000 0.00000 0.00016 -0.00000 0.00000 44 4S -0.00000 -0.00039 0.00000 0.00002 -0.00018 45 4PX -0.00055 -0.00000 -0.00000 0.00000 0.00000 46 4PY -0.00000 -0.01909 0.00000 0.00007 -0.00015 47 4PZ 0.00000 -0.00000 0.00152 -0.00000 0.00000 48 5XX -0.00000 0.00007 -0.00000 -0.00000 -0.00000 49 5YY -0.00000 -0.00015 0.00000 -0.00000 0.00000 50 5ZZ 0.00000 -0.00010 0.00000 0.00000 -0.00000 51 5XY -0.00009 0.00000 -0.00000 0.00000 -0.00000 52 5XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 53 5YZ -0.00000 -0.00000 -0.00002 -0.00000 0.00000 31 32 33 34 35 31 5ZZ 0.00190 32 5XY 0.00000 0.00397 33 5XZ 0.00000 -0.00000 0.00094 34 5YZ 0.00000 0.00000 0.00000 0.00436 35 3 Cl 1S 0.00000 -0.00000 -0.00000 -0.00000 2.16090 36 2S -0.00000 0.00000 0.00000 0.00000 -0.16519 37 2PX 0.00000 0.00000 0.00000 -0.00000 0.00000 38 2PY 0.00000 -0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 -0.00000 -0.00000 -0.00000 0.00058 41 3PX -0.00000 -0.00000 -0.00000 0.00000 0.00000 42 3PY -0.00000 0.00000 -0.00000 -0.00000 0.00000 43 3PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 44 4S 0.00004 -0.00000 0.00000 0.00000 0.00227 45 4PX 0.00000 -0.00009 -0.00000 0.00000 0.00000 46 4PY -0.00010 0.00000 -0.00000 -0.00000 0.00000 47 4PZ 0.00000 -0.00000 -0.00000 -0.00002 0.00000 48 5XX 0.00000 0.00000 -0.00000 0.00000 0.00006 49 5YY -0.00000 -0.00000 -0.00000 -0.00000 0.00006 50 5ZZ 0.00000 -0.00000 0.00000 -0.00000 0.00006 51 5XY -0.00000 0.00000 0.00000 0.00000 0.00000 52 5XZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 53 5YZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 36 37 38 39 40 36 2S 2.38877 37 2PX 0.00000 2.12749 38 2PY 0.00000 0.00000 2.08460 39 2PZ 0.00000 0.00000 0.00000 2.11426 40 3S -0.15436 0.00000 0.00000 0.00000 1.26063 41 3PX 0.00000 -0.11848 -0.00000 -0.00000 0.00000 42 3PY 0.00000 -0.00000 -0.08118 0.00000 0.00000 43 3PZ 0.00000 -0.00000 0.00000 -0.10709 0.00000 44 4S -0.07127 0.00000 0.00000 0.00000 0.42363 45 4PX 0.00000 -0.01661 -0.00000 -0.00000 0.00000 46 4PY 0.00000 -0.00000 -0.00845 0.00000 0.00000 47 4PZ 0.00000 -0.00000 0.00000 -0.01418 0.00000 48 5XX -0.00378 0.00000 0.00000 0.00000 -0.01519 49 5YY -0.00487 0.00000 0.00000 0.00000 -0.00313 50 5ZZ -0.00404 0.00000 0.00000 0.00000 -0.01280 51 5XY -0.00000 0.00000 0.00000 0.00000 -0.00000 52 5XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 41 42 43 44 45 41 3PX 1.08439 42 3PY 0.00000 0.78511 43 3PZ 0.00000 0.00000 0.99327 44 4S 0.00000 0.00000 0.00000 0.25776 45 4PX 0.35010 0.00000 0.00000 0.00000 0.29801 46 4PY 0.00000 0.16505 0.00000 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.29490 0.00000 0.00000 48 5XX 0.00000 0.00000 0.00000 -0.00056 0.00000 49 5YY 0.00000 0.00000 0.00000 -0.00913 0.00000 50 5ZZ 0.00000 0.00000 0.00000 -0.00219 0.00000 51 5XY 0.00000 0.00000 0.00000 -0.00000 0.00000 52 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4PY 0.10429 47 4PZ 0.00000 0.23526 48 5XX 0.00000 0.00000 0.00186 49 5YY 0.00000 0.00000 -0.00044 0.00633 50 5ZZ 0.00000 0.00000 0.00034 -0.00027 0.00190 51 5XY 0.00000 0.00000 0.00000 0.00000 -0.00000 52 5XZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 53 5YZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 51 52 53 51 5XY 0.00397 52 5XZ -0.00000 0.00094 53 5YZ -0.00000 0.00000 0.00436 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99188 0.99626 0.99562 0.00064 2 2S 0.72811 0.43262 0.29549 0.13713 3 2PX 0.70936 0.62733 0.08203 0.54530 4 2PY 0.56314 0.29066 0.27247 0.01819 5 2PZ 0.51937 0.42274 0.09663 0.32612 6 3S 0.74662 0.46137 0.28525 0.17612 7 3PX 0.43625 0.35447 0.08178 0.27269 8 3PY 0.15238 0.07662 0.07575 0.00087 9 3PZ 0.31285 0.23399 0.07886 0.15513 10 4XX -0.02116 -0.00620 -0.01496 0.00876 11 4YY 0.02446 0.00337 0.02109 -0.01773 12 4ZZ -0.01040 -0.00622 -0.00418 -0.00204 13 4XY 0.00811 0.00409 0.00402 0.00007 14 4XZ 0.00249 0.00092 0.00157 -0.00064 15 4YZ 0.01574 0.00744 0.00830 -0.00087 16 2 Cl 1S 1.99865 0.99933 0.99933 0.00000 17 2S 1.98789 0.99398 0.99391 0.00007 18 2PX 1.99248 0.99655 0.99593 0.00062 19 2PY 1.98925 0.99461 0.99464 -0.00003 20 2PZ 1.99152 0.99620 0.99532 0.00088 21 3S 1.48277 0.74424 0.73854 0.00570 22 3PX 1.31567 0.69387 0.62180 0.07207 23 3PY 1.03712 0.51599 0.52114 -0.00515 24 3PZ 1.22738 0.66379 0.56360 0.10019 25 4S 0.50354 0.24918 0.25436 -0.00519 26 4PX 0.60092 0.30544 0.29548 0.00995 27 4PY 0.27135 0.12677 0.14458 -0.01781 28 4PZ 0.51592 0.26607 0.24985 0.01622 29 5XX -0.02195 -0.01000 -0.01195 0.00195 30 5YY 0.00841 0.00351 0.00490 -0.00138 31 5ZZ -0.01663 -0.00684 -0.00979 0.00296 32 5XY 0.01034 0.00857 0.00177 0.00680 33 5XZ 0.00248 0.00217 0.00032 0.00185 34 5YZ 0.01328 0.00686 0.00641 0.00045 35 3 Cl 1S 1.99865 0.99933 0.99933 0.00000 36 2S 1.98789 0.99398 0.99391 0.00007 37 2PX 1.99248 0.99655 0.99593 0.00062 38 2PY 1.98925 0.99461 0.99464 -0.00003 39 2PZ 1.99152 0.99620 0.99532 0.00088 40 3S 1.48277 0.74424 0.73854 0.00570 41 3PX 1.31567 0.69387 0.62180 0.07207 42 3PY 1.03712 0.51599 0.52114 -0.00515 43 3PZ 1.22738 0.66379 0.56360 0.10019 44 4S 0.50354 0.24918 0.25436 -0.00519 45 4PX 0.60092 0.30544 0.29548 0.00995 46 4PY 0.27135 0.12677 0.14458 -0.01781 47 4PZ 0.51592 0.26607 0.24985 0.01622 48 5XX -0.02195 -0.01000 -0.01195 0.00195 49 5YY 0.00841 0.00351 0.00490 -0.00138 50 5ZZ -0.01663 -0.00684 -0.00979 0.00296 51 5XY 0.01034 0.00857 0.00177 0.00680 52 5XZ 0.00248 0.00217 0.00032 0.00185 53 5YZ 0.01328 0.00686 0.00641 0.00045 Condensed to atoms (all electrons): 1 2 3 1 C 5.868245 0.155473 0.155473 2 Cl 0.155473 16.801793 -0.046862 3 Cl 0.155473 -0.046862 16.801793 Atomic-Atomic Spin Densities. 1 2 3 1 C 2.063007 -0.221643 -0.221643 2 Cl -0.221643 0.394482 0.017301 3 Cl -0.221643 0.017301 0.394482 Mulliken charges and spin densities: 1 2 1 C -0.179192 1.619721 2 Cl 0.089596 0.190140 3 Cl 0.089596 0.190140 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.179192 1.619721 2 Cl 0.089596 0.190140 3 Cl 0.089596 0.190140 Electronic spatial extent (au): = 358.5945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.3348 Tot= 0.3348 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7770 YY= -28.7762 ZZ= -30.2999 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8260 YY= 1.1748 ZZ= -0.3489 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.9665 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9843 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.8006 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.1187 YYYY= -347.7391 ZZZZ= -48.0969 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -69.3048 XXZZ= -13.7465 YYZZ= -68.3212 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.138905637768D+02 E-N=-2.502770450476D+03 KE= 9.552464676087D+02 Symmetry A1 KE= 4.473986466144D+02 Symmetry A2 KE= 4.594802184147D+01 Symmetry B1 KE= 4.692792296368D+01 Symmetry B2 KE= 4.149718761892D+02 Symmetry A1 SP= 1.000000000000D+00 Symmetry A2 SP=-1.218599873787D-14 Symmetry B1 SP= 1.000000000000D+00 Symmetry B2 SP=-5.937423133446D-15 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -101.595367 136.906588 2 (A1)--O -101.595366 136.906726 3 (A1)--O -10.318246 15.873266 4 (B2)--O -9.511001 21.548204 5 (A1)--O -9.510988 21.548610 6 (A1)--O -7.275292 20.533709 7 (B2)--O -7.275282 20.534407 8 (B2)--O -7.265654 20.553141 9 (A1)--O -7.265647 20.555240 10 (A2)--O -7.265549 20.554644 11 (B1)--O -7.265536 20.556722 12 (A1)--O -0.937365 2.616124 13 (B2)--O -0.875344 3.110689 14 (A1)--O -0.622026 2.582176 15 (B2)--O -0.489804 2.330048 16 (A1)--O -0.430476 1.833381 17 (B1)--O -0.430164 1.813046 18 (A2)--O -0.361737 2.434843 19 (B2)--O -0.351521 2.511330 20 (A1)--O -0.282906 2.282788 21 (B1)--O -0.215723 1.995631 22 (A1)--V -0.012373 2.425521 23 (B2)--V 0.073246 2.074154 24 (A1)--V 0.281604 2.014755 25 (B2)--V 0.366145 2.323002 26 (A1)--V 0.385490 2.688495 27 (B1)--V 0.402618 2.557650 28 (A1)--V 0.412963 2.520870 29 (B2)--V 0.417025 2.782387 30 (A2)--V 0.454076 2.647810 31 (B2)--V 0.480062 2.220030 32 (A1)--V 0.519773 2.082434 33 (B1)--V 0.533802 2.133545 34 (B2)--V 0.630073 2.553298 35 (A2)--V 0.734903 2.502469 36 (A1)--V 0.776330 2.318334 37 (A1)--V 0.819438 2.607219 38 (B1)--V 0.819654 2.608580 39 (A2)--V 0.825447 2.627083 40 (B2)--V 0.828681 2.639136 41 (B1)--V 0.900821 2.567446 42 (B2)--V 0.953578 2.655828 43 (A1)--V 0.984151 2.766904 44 (A1)--V 1.058051 2.545761 45 (B2)--V 1.097392 2.978910 46 (B1)--V 1.661007 2.938854 47 (A1)--V 1.697965 3.017959 48 (A2)--V 1.763924 3.146115 49 (B2)--V 2.124539 3.998981 50 (A1)--V 2.162610 4.081666 51 (A1)--V 3.870569 11.019745 52 (B2)--V 4.230725 14.902405 53 (A1)--V 4.291854 13.866858 Orbital energies and kinetic energies (beta): 1 2 1 (B2)--O -101.593431 136.907592 2 (A1)--O -101.593430 136.907729 3 (A1)--O -10.290235 15.903228 4 (B2)--O -9.509152 21.549315 5 (A1)--O -9.509138 21.549741 6 (A1)--O -7.272768 20.534477 7 (B2)--O -7.272760 20.534508 8 (B2)--O -7.263241 20.554631 9 (A1)--O -7.263235 20.556096 10 (A2)--O -7.262344 20.555604 11 (B1)--O -7.262331 20.557633 12 (A1)--O -0.915331 2.690773 13 (B2)--O -0.862968 3.108724 14 (A1)--O -0.575176 2.512000 15 (B2)--O -0.469766 2.337811 16 (A1)--O -0.395658 2.012583 17 (B1)--O -0.391647 2.004891 18 (A2)--O -0.346596 2.402931 19 (B2)--O -0.343077 2.484888 20 (A1)--V -0.127595 1.993864 21 (B1)--V -0.055512 1.584188 22 (A1)--V 0.015240 2.215810 23 (B2)--V 0.102645 1.942035 24 (A1)--V 0.287746 2.057554 25 (B2)--V 0.369936 2.316899 26 (A1)--V 0.394079 2.763279 27 (B1)--V 0.410188 2.585079 28 (A1)--V 0.419146 2.505977 29 (B2)--V 0.432312 2.925739 30 (A2)--V 0.458946 2.670974 31 (B2)--V 0.485269 2.224827 32 (A1)--V 0.581914 2.268541 33 (B1)--V 0.606776 2.337615 34 (B2)--V 0.644273 2.570572 35 (A2)--V 0.753481 2.516941 36 (A1)--V 0.804619 2.310744 37 (A1)--V 0.830615 2.609307 38 (B1)--V 0.831070 2.609392 39 (A2)--V 0.836549 2.626757 40 (B2)--V 0.839804 2.642231 41 (B1)--V 0.925114 2.561993 42 (B2)--V 0.965807 2.651902 43 (A1)--V 1.010440 2.823790 44 (A1)--V 1.083716 2.510837 45 (B2)--V 1.118481 2.989929 46 (B1)--V 1.775379 2.930682 47 (A1)--V 1.798950 3.008177 48 (A2)--V 1.835754 3.139756 49 (B2)--V 2.172681 3.983621 50 (A1)--V 2.222386 4.064257 51 (A1)--V 3.918667 11.275855 52 (B2)--V 4.236771 14.897314 53 (A1)--V 4.312566 13.613921 Total kinetic energy from orbitals= 9.552464676087D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.82218 462.14505 164.90485 154.15500 2 Cl(35) 0.10449 22.90708 8.17382 7.64098 3 Cl(35) 0.10449 22.90708 8.17382 7.64098 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.850130 -0.916552 0.066422 2 Atom 0.225191 -0.836085 0.610894 3 Atom 0.225191 -0.836085 0.610894 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.000000 2 Atom 0.000000 -0.000000 -0.590528 3 Atom -0.000000 -0.000000 0.590528 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9166 -122.992 -43.887 -41.026 0.0000 1.0000 0.0000 1 C(13) Bbb 0.0664 8.913 3.180 2.973 -0.0000 -0.0000 1.0000 Bcc 0.8501 114.079 40.706 38.053 1.0000 -0.0000 0.0000 Baa -1.0465 -54.771 -19.544 -18.270 0.0000 0.9420 0.3356 2 Cl(35) Bbb 0.2252 11.786 4.206 3.931 1.0000 -0.0000 0.0000 Bcc 0.8213 42.985 15.338 14.338 -0.0000 -0.3356 0.9420 Baa -1.0465 -54.771 -19.544 -18.270 -0.0000 0.9420 -0.3356 3 Cl(35) Bbb 0.2252 11.786 4.206 3.931 1.0000 0.0000 0.0000 Bcc 0.8213 42.985 15.338 14.338 -0.0000 0.3356 0.9420 --------------------------------------------------------------------------------- Running external command "gaunbo6 R" input file "/scratch/webmo-13362/623207/Gau-19396.EIn" output file "/scratch/webmo-13362/623207/Gau-19396.EOu" message file "/scratch/webmo-13362/623207/Gau-19396.EMs" fchk file "/scratch/webmo-13362/623207/Gau-19396.EFC" mat. el file "/scratch/webmo-13362/623207/Gau-19396.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/623207/Gau-19396.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 14 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 14 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 14 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 45 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 45 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 45 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 42 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 3 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 4 to matrix element file. Write BOND TYPES from file 0 offset 0 length 4 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 3 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 3 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 12 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 3 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 3 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 3 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 3 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 3 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 3 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 3 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 3 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 9 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 9 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 1431 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 1431 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 1431 length 1431 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 1431 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 2809 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 4293 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 53 to matrix element file. Write BETA ORBITAL ENERGIES from file 0 offset 0 length 53 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 2809 to matrix element file. Write BETA MO COEFFICIENTS from file 10526 offset 0 length 2809 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 1431 to matrix element file. Write BETA DENSITY MATRIX from file 0 offset 0 length 1431 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 1431 to matrix element file. Write BETA FOCK MATRIX from file 10538 offset 0 length 1431 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 1431 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 1431 to matrix element file. Write BETA SCF DENSITY MATRIX from file 0 offset 0 length 1431 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: CCl2 dichlorocarbene triplet NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Spin ----------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 0.00000 2 C 1 s Val( 2s) 1.26390 0.28877 3 C 1 s Ryd( 3s) 0.00573 0.00480 4 C 1 s Ryd( 4s) 0.00002 0.00000 5 C 1 px Val( 2p) 1.16872 0.80591 6 C 1 px Ryd( 3p) 0.00104 -0.00026 7 C 1 py Val( 2p) 0.79479 0.01519 8 C 1 py Ryd( 3p) 0.00838 0.00036 9 C 1 pz Val( 2p) 0.86836 0.48687 10 C 1 pz Ryd( 3p) 0.00207 -0.00124 11 C 1 dxy Ryd( 3d) 0.00132 -0.00001 12 C 1 dxz Ryd( 3d) 0.00078 -0.00015 13 C 1 dyz Ryd( 3d) 0.00327 -0.00027 14 C 1 dx2y2 Ryd( 3d) 0.00260 -0.00085 15 C 1 dz2 Ryd( 3d) 0.00143 -0.00038 16 Cl 2 s Cor( 1s) 2.00000 0.00000 17 Cl 2 s Cor( 2s) 2.00000 0.00000 18 Cl 2 s Val( 3s) 1.84737 0.00125 19 Cl 2 s Ryd( 4s) 0.00417 0.00059 20 Cl 2 s Ryd( 5s) 0.00000 0.00000 21 Cl 2 px Cor( 2p) 2.00000 0.00000 22 Cl 2 px Val( 3p) 1.90576 0.09176 23 Cl 2 px Ryd( 4p) 0.00351 0.00292 24 Cl 2 py Cor( 2p) 1.99999 0.00000 25 Cl 2 py Val( 3p) 1.40154 -0.01980 26 Cl 2 py Ryd( 4p) 0.00395 0.00026 27 Cl 2 pz Cor( 2p) 2.00000 0.00000 28 Cl 2 pz Val( 3p) 1.75510 0.12003 29 Cl 2 pz Ryd( 4p) 0.00227 0.00105 30 Cl 2 dxy Ryd( 3d) 0.00389 0.00198 31 Cl 2 dxz Ryd( 3d) 0.00092 0.00058 32 Cl 2 dyz Ryd( 3d) 0.00475 -0.00047 33 Cl 2 dx2y2 Ryd( 3d) 0.00416 0.00011 34 Cl 2 dz2 Ryd( 3d) 0.00143 0.00034 35 Cl 3 s Cor( 1s) 2.00000 0.00000 36 Cl 3 s Cor( 2s) 2.00000 0.00000 37 Cl 3 s Val( 3s) 1.84737 0.00125 38 Cl 3 s Ryd( 4s) 0.00417 0.00059 39 Cl 3 s Ryd( 5s) 0.00000 0.00000 40 Cl 3 px Cor( 2p) 2.00000 0.00000 41 Cl 3 px Val( 3p) 1.90576 0.09176 42 Cl 3 px Ryd( 4p) 0.00351 0.00292 43 Cl 3 py Cor( 2p) 1.99999 0.00000 44 Cl 3 py Val( 3p) 1.40154 -0.01980 45 Cl 3 py Ryd( 4p) 0.00395 0.00026 46 Cl 3 pz Cor( 2p) 2.00000 0.00000 47 Cl 3 pz Val( 3p) 1.75510 0.12003 48 Cl 3 pz Ryd( 4p) 0.00227 0.00105 49 Cl 3 dxy Ryd( 3d) 0.00389 0.00198 50 Cl 3 dxz Ryd( 3d) 0.00092 0.00058 51 Cl 3 dyz Ryd( 3d) 0.00475 -0.00047 52 Cl 3 dx2y2 Ryd( 3d) 0.00416 0.00011 53 Cl 3 dz2 Ryd( 3d) 0.00143 0.00034 Summary of Natural Population Analysis: Natural Population Natural Natural --------------------------------------------- Spin Atom No Charge Core Valence Rydberg Total Density ------------------------------------------------------------------------------- C 1 -0.12240 1.99999 4.09577 0.02664 6.12240 1.59875 Cl 2 0.06120 9.99998 6.90976 0.02905 16.93880 0.20063 Cl 3 0.06120 9.99998 6.90976 0.02905 16.93880 0.20063 =============================================================================== * Total * 0.00000 21.99996 17.91530 0.08475 40.00000 2.00000 Natural Population --------------------------------------------------------- Core 21.99996 ( 99.9998% of 22) Valence 17.91530 ( 99.5294% of 18) Natural Minimal Basis 39.91525 ( 99.7881% of 40) Natural Rydberg Basis 0.08475 ( 0.2119% of 40) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.26)2p( 2.83)3s( 0.01)3p( 0.01)3d( 0.01) Cl 2 [core]3s( 1.85)3p( 5.06)3d( 0.02)4p( 0.01) Cl 3 [core]3s( 1.85)3p( 5.06)3d( 0.02)4p( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.00000 -10.31819 2 C 1 s Val( 2s) 0.77633 -0.48358 3 C 1 s Ryd( 3s) 0.00526 0.79487 4 C 1 s Ryd( 4s) 0.00001 3.92889 5 C 1 px Val( 2p) 0.98731 -0.28331 6 C 1 px Ryd( 3p) 0.00039 0.53288 7 C 1 py Val( 2p) 0.40499 -0.15338 8 C 1 py Ryd( 3p) 0.00437 0.63681 9 C 1 pz Val( 2p) 0.67761 -0.23915 10 C 1 pz Ryd( 3p) 0.00042 0.55373 11 C 1 dxy Ryd( 3d) 0.00066 1.64955 12 C 1 dxz Ryd( 3d) 0.00031 1.61164 13 C 1 dyz Ryd( 3d) 0.00150 1.93982 14 C 1 dx2y2 Ryd( 3d) 0.00088 1.91824 15 C 1 dz2 Ryd( 3d) 0.00053 1.64871 16 Cl 2 s Cor( 1s) 1.00000 -101.57450 17 Cl 2 s Cor( 2s) 1.00000 -9.53153 18 Cl 2 s Val( 3s) 0.92431 -0.76438 19 Cl 2 s Ryd( 4s) 0.00238 0.48548 20 Cl 2 s Ryd( 5s) 0.00000 4.20836 21 Cl 2 px Cor( 2p) 1.00000 -7.26551 22 Cl 2 px Val( 3p) 0.99876 -0.35536 23 Cl 2 px Ryd( 4p) 0.00321 0.44462 24 Cl 2 py Cor( 2p) 1.00000 -7.27245 25 Cl 2 py Val( 3p) 0.69087 -0.31736 26 Cl 2 py Ryd( 4p) 0.00210 0.42657 27 Cl 2 pz Cor( 2p) 1.00000 -7.26848 28 Cl 2 pz Val( 3p) 0.93757 -0.34906 29 Cl 2 pz Ryd( 4p) 0.00166 0.44278 30 Cl 2 dxy Ryd( 3d) 0.00294 0.86571 31 Cl 2 dxz Ryd( 3d) 0.00075 0.83394 32 Cl 2 dyz Ryd( 3d) 0.00214 0.98135 33 Cl 2 dx2y2 Ryd( 3d) 0.00214 0.97044 34 Cl 2 dz2 Ryd( 3d) 0.00089 0.87320 35 Cl 3 s Cor( 1s) 1.00000 -101.57450 36 Cl 3 s Cor( 2s) 1.00000 -9.53153 37 Cl 3 s Val( 3s) 0.92431 -0.76438 38 Cl 3 s Ryd( 4s) 0.00238 0.48548 39 Cl 3 s Ryd( 5s) 0.00000 4.20836 40 Cl 3 px Cor( 2p) 1.00000 -7.26551 41 Cl 3 px Val( 3p) 0.99876 -0.35536 42 Cl 3 px Ryd( 4p) 0.00321 0.44462 43 Cl 3 py Cor( 2p) 1.00000 -7.27245 44 Cl 3 py Val( 3p) 0.69087 -0.31736 45 Cl 3 py Ryd( 4p) 0.00210 0.42657 46 Cl 3 pz Cor( 2p) 1.00000 -7.26848 47 Cl 3 pz Val( 3p) 0.93757 -0.34906 48 Cl 3 pz Ryd( 4p) 0.00166 0.44278 49 Cl 3 dxy Ryd( 3d) 0.00294 0.86571 50 Cl 3 dxz Ryd( 3d) 0.00075 0.83394 51 Cl 3 dyz Ryd( 3d) 0.00214 0.98135 52 Cl 3 dx2y2 Ryd( 3d) 0.00214 0.97044 53 Cl 3 dz2 Ryd( 3d) 0.00089 0.87320 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.86058 1.00000 2.84625 0.01433 3.86058 Cl 2 -0.06971 4.99999 3.55151 0.01821 8.56971 Cl 3 -0.06971 4.99999 3.55151 0.01821 8.56971 ==================================================================== * Total * -1.00000 10.99998 9.94927 0.05075 21.00000 Natural Population --------------------------------------------------------- Core 10.99998 ( 99.9998% of 11) Valence 9.94927 ( 99.4927% of 10) Natural Minimal Basis 20.94925 ( 99.7583% of 21) Natural Rydberg Basis 0.05075 ( 0.2417% of 21) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.78)2p( 2.07)3s( 0.01)3p( 0.01) Cl 2 [core]3s( 0.92)3p( 2.63)3d( 0.01)4p( 0.01) Cl 3 [core]3s( 0.92)3p( 2.63)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 20.92675 0.07325 11 2 0 8 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 10.99998 (100.000% of 11) Valence Lewis 9.92677 ( 99.268% of 10) ================== ============================= Total Lewis 20.92675 ( 99.651% of 21) ----------------------------------------------------- Valence non-Lewis 0.04638 ( 0.221% of 21) Rydberg non-Lewis 0.02687 ( 0.128% of 21) ================== ============================= Total non-Lewis 0.07325 ( 0.349% of 21) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.00000) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.00000) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.00000) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.00000) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.00000) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.00000) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.99620) LP ( 1) C 1 s( 59.07%)p 0.69( 40.92%)d 0.00( 0.01%) 0.0000 0.7675 0.0410 -0.0011 0.0000 0.0000 0.0000 0.0000 0.6396 -0.0117 0.0000 0.0000 0.0000 0.0019 -0.0098 13. (0.98779) LP ( 2) C 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0144 0.0000 0.0000 0.0000 14. (0.99935) LP ( 1)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 0.0008 0.0000 0.0000 0.0000 15. (0.99848) LP ( 2)Cl 2 s( 74.45%)p 0.34( 25.54%)d 0.00( 0.01%) 0.0000 0.0000 0.8627 0.0157 -0.0002 0.0000 0.0000 0.0000 0.0000 0.2586 -0.0131 0.0000 -0.4340 -0.0013 0.0000 0.0000 0.0073 0.0083 0.0030 16. (0.97548) LP ( 3)Cl 2 s( 8.11%)p11.33( 91.86%)d 0.00( 0.03%) 0.0000 0.0000 0.2848 -0.0019 0.0001 0.0000 0.0000 0.0000 0.0000 0.4606 0.0050 0.0000 0.8404 0.0150 0.0000 0.0000 -0.0067 0.0090 0.0118 17. (0.99935) LP ( 1)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 0.0008 0.0000 0.0000 0.0000 18. (0.99848) LP ( 2)Cl 3 s( 74.45%)p 0.34( 25.54%)d 0.00( 0.01%) 0.0000 0.0000 0.8627 0.0157 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.2586 0.0131 0.0000 -0.4340 -0.0013 0.0000 0.0000 -0.0073 0.0083 0.0030 19. (0.97548) LP ( 3)Cl 3 s( 8.11%)p11.33( 91.86%)d 0.00( 0.03%) 0.0000 0.0000 0.2848 -0.0019 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4606 -0.0050 0.0000 0.8404 0.0150 0.0000 0.0000 0.0067 0.0090 0.0118 20. (0.99807) BD ( 1) C 1-Cl 2 ( 42.20%) 0.6496* C 1 s( 20.75%)p 3.81( 79.03%)d 0.01( 0.22%) 0.0000 0.4529 -0.0486 0.0006 0.0000 0.0000 0.7043 0.0493 -0.5402 0.0008 0.0000 0.0000 -0.0389 -0.0264 0.0010 ( 57.80%) 0.7603*Cl 2 s( 17.74%)p 4.60( 81.68%)d 0.03( 0.58%) 0.0000 0.0000 0.4171 -0.0589 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8429 0.0535 0.0000 0.3211 -0.0175 0.0000 0.0000 -0.0418 -0.0586 -0.0253 21. (0.99807) BD ( 1) C 1-Cl 3 ( 42.20%) 0.6496* C 1 s( 20.75%)p 3.81( 79.03%)d 0.01( 0.22%) 0.0000 0.4529 -0.0486 0.0006 0.0000 0.0000 -0.7043 -0.0493 -0.5402 0.0008 0.0000 0.0000 0.0389 -0.0264 0.0010 ( 57.80%) 0.7603*Cl 3 s( 17.74%)p 4.60( 81.68%)d 0.03( 0.58%) 0.0000 0.0000 0.4171 -0.0589 0.0003 0.0000 0.0000 0.0000 0.0000 0.8429 -0.0535 0.0000 0.3211 -0.0175 0.0000 0.0000 0.0418 -0.0586 -0.0253 ---------------- non-Lewis ---------------------------------------------------- 22. (0.02319) BD*( 1) C 1-Cl 2 ( 57.80%) 0.7603* C 1 s( 20.75%)p 3.81( 79.03%)d 0.01( 0.22%) 0.0000 0.4529 -0.0486 0.0006 0.0000 0.0000 0.7043 0.0493 -0.5402 0.0008 0.0000 0.0000 -0.0389 -0.0264 0.0010 ( 42.20%) -0.6496*Cl 2 s( 17.74%)p 4.60( 81.68%)d 0.03( 0.58%) 0.0000 0.0000 0.4171 -0.0589 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8429 0.0535 0.0000 0.3211 -0.0175 0.0000 0.0000 -0.0418 -0.0586 -0.0253 23. (0.02319) BD*( 1) C 1-Cl 3 ( 57.80%) 0.7603* C 1 s( 20.75%)p 3.81( 79.03%)d 0.01( 0.22%) 0.0000 0.4529 -0.0486 0.0006 0.0000 0.0000 -0.7043 -0.0493 -0.5402 0.0008 0.0000 0.0000 0.0389 -0.0264 0.0010 ( 42.20%) -0.6496*Cl 3 s( 17.74%)p 4.60( 81.68%)d 0.03( 0.58%) 0.0000 0.0000 0.4171 -0.0589 0.0003 0.0000 0.0000 0.0000 0.0000 0.8429 -0.0535 0.0000 0.3211 -0.0175 0.0000 0.0000 0.0418 -0.0586 -0.0253 24. (0.00313) RY ( 1) C 1 s( 0.00%)p 1.00( 93.82%)d 0.07( 6.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0813 0.9652 0.0000 0.0000 0.0000 0.0000 -0.2486 0.0000 0.0000 25. (0.00271) RY ( 2) C 1 s( 71.33%)p 0.03( 2.30%)d 0.37( 26.37%) 0.0000 0.0222 0.8439 0.0259 0.0000 0.0000 0.0000 0.0000 -0.0737 0.1326 0.0000 0.0000 0.0000 0.3528 0.3732 26. (0.00066) RY ( 3) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 27. (0.00042) RY ( 4) C 1 s( 0.00%)p 1.00( 6.48%)d14.42( 93.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0357 0.2521 0.0000 0.0000 0.0000 0.0000 0.9670 0.0000 0.0000 28. (0.00034) RY ( 5) C 1 s( 5.53%)p12.27( 67.79%)d 4.83( 26.69%) 0.0000 -0.0014 0.1805 0.1506 0.0000 0.0000 0.0000 0.0000 0.0007 0.8233 0.0000 0.0000 0.0000 -0.3563 -0.3740 29. (0.00023) RY ( 6) C 1 s( 0.00%)p 1.00( 52.51%)d 0.90( 47.49%) 0.0000 0.0000 0.0000 0.0000 0.0021 0.7246 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6891 0.0000 0.0000 0.0000 30. (0.00000) RY ( 7) C 1 s( 25.63%)p 0.31( 7.84%)d 2.60( 66.53%) 31. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 47.51%)d 1.10( 52.49%) 32. (0.00000) RY ( 9) C 1 s( 44.76%)p 0.35( 15.58%)d 0.89( 39.65%) 33. (0.00000) RY (10) C 1 s( 52.18%)p 0.14( 7.20%)d 0.78( 40.62%) 34. (0.00630) RY ( 1)Cl 2 s( 0.00%)p 1.00( 41.70%)d 1.40( 58.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0134 0.6456 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6818 -0.3438 0.0000 0.0000 0.0000 35. (0.00266) RY ( 2)Cl 2 s( 1.12%)p42.53( 47.81%)d45.42( 51.06%) 0.0000 0.0000 -0.0051 0.1059 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0093 -0.1299 0.0000 -0.0011 -0.6791 0.0000 0.0000 -0.5998 0.0641 0.3831 36. (0.00069) RY ( 3)Cl 2 s( 32.31%)p 1.72( 55.57%)d 0.37( 12.11%) 0.0000 0.0000 0.0234 0.5677 -0.0166 0.0000 0.0000 0.0000 0.0000 -0.0915 -0.7292 0.0000 0.0434 0.1174 0.0000 0.0000 0.1946 0.2814 0.0640 37. (0.00003) RY ( 4)Cl 2 s( 4.41%)p 7.55( 33.31%)d14.12( 62.28%) 38. (0.00001) RY ( 5)Cl 2 s( 0.00%)p 1.00( 35.58%)d 1.81( 64.42%) 39. (0.00000) RY ( 6)Cl 2 s( 16.74%)p 0.41( 6.80%)d 4.57( 76.46%) 40. (0.00000) RY ( 7)Cl 2 s( 70.07%)p 0.22( 15.46%)d 0.21( 14.47%) 41. (0.00000) RY ( 8)Cl 2 s( 0.00%)p 1.00( 22.72%)d 3.40( 77.28%) 42. (0.00000) RY ( 9)Cl 2 s( 60.24%)p 0.56( 33.93%)d 0.10( 5.83%) 43. (0.00000) RY (10)Cl 2 s( 14.80%)p 0.54( 8.03%)d 5.21( 77.17%) 44. (0.00630) RY ( 1)Cl 3 s( 0.00%)p 1.00( 41.70%)d 1.40( 58.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 -0.6456 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6818 0.3438 0.0000 0.0000 0.0000 45. (0.00266) RY ( 2)Cl 3 s( 1.12%)p42.53( 47.81%)d45.42( 51.06%) 0.0000 0.0000 -0.0051 0.1059 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.0093 0.1299 0.0000 -0.0011 -0.6791 0.0000 0.0000 0.5998 0.0641 0.3831 46. (0.00069) RY ( 3)Cl 3 s( 32.31%)p 1.72( 55.57%)d 0.37( 12.11%) 0.0000 0.0000 0.0234 0.5677 -0.0166 0.0000 0.0000 0.0000 0.0000 0.0915 0.7292 0.0000 0.0434 0.1174 0.0000 0.0000 -0.1946 0.2814 0.0640 47. (0.00003) RY ( 4)Cl 3 s( 4.41%)p 7.55( 33.31%)d14.12( 62.28%) 48. (0.00001) RY ( 5)Cl 3 s( 0.00%)p 1.00( 35.58%)d 1.81( 64.42%) 49. (0.00000) RY ( 6)Cl 3 s( 16.74%)p 0.41( 6.80%)d 4.57( 76.46%) 50. (0.00000) RY ( 7)Cl 3 s( 70.07%)p 0.22( 15.46%)d 0.21( 14.47%) 51. (0.00000) RY ( 8)Cl 3 s( 0.00%)p 1.00( 22.72%)d 3.40( 77.28%) 52. (0.00000) RY ( 9)Cl 3 s( 60.24%)p 0.56( 33.93%)d 0.10( 5.83%) 53. (0.00000) RY (10)Cl 3 s( 14.80%)p 0.54( 8.03%)d 5.21( 77.17%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 12. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 13. LP ( 2) C 1 -- -- 90.6 180.0 -- -- -- -- 14. LP ( 1)Cl 2 -- -- 90.1 180.0 -- -- -- -- 15. LP ( 2)Cl 2 -- -- 155.2 90.0 -- -- -- -- 16. LP ( 3)Cl 2 -- -- 25.6 90.0 -- -- -- -- 17. LP ( 1)Cl 3 -- -- 90.1 180.0 -- -- -- -- 18. LP ( 2)Cl 3 -- -- 155.2 270.0 -- -- -- -- 19. LP ( 3)Cl 3 -- -- 25.6 270.0 -- -- -- -- 20. BD ( 1) C 1-Cl 2 116.0 90.0 124.8 90.0 8.8 70.2 270.0 6.2 21. BD ( 1) C 1-Cl 3 116.0 270.0 124.8 270.0 8.8 70.2 90.0 6.2 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 12. LP ( 1) C 1 35. RY ( 2)Cl 2 1.05 1.07 0.042 12. LP ( 1) C 1 45. RY ( 2)Cl 3 1.05 1.07 0.042 13. LP ( 2) C 1 34. RY ( 1)Cl 2 3.43 0.92 0.071 13. LP ( 2) C 1 44. RY ( 1)Cl 3 3.43 0.92 0.071 14. LP ( 1)Cl 2 26. RY ( 3) C 1 0.35 2.01 0.034 15. LP ( 2)Cl 2 24. RY ( 1) C 1 0.77 1.33 0.040 16. LP ( 3)Cl 2 23. BD*( 1) C 1-Cl 3 5.86 0.53 0.070 16. LP ( 3)Cl 2 24. RY ( 1) C 1 0.35 1.02 0.024 16. LP ( 3)Cl 2 25. RY ( 2) C 1 0.36 1.31 0.028 17. LP ( 1)Cl 3 26. RY ( 3) C 1 0.35 2.01 0.034 18. LP ( 2)Cl 3 24. RY ( 1) C 1 0.77 1.33 0.040 19. LP ( 3)Cl 3 22. BD*( 1) C 1-Cl 2 5.86 0.53 0.070 19. LP ( 3)Cl 3 24. RY ( 1) C 1 0.35 1.02 0.024 19. LP ( 3)Cl 3 25. RY ( 2) C 1 0.36 1.31 0.028 20. BD ( 1) C 1-Cl 2 45. RY ( 2)Cl 3 0.48 1.30 0.031 21. BD ( 1) C 1-Cl 3 35. RY ( 2)Cl 2 0.48 1.30 0.031 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CCl2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.00000 -10.31819 2. CR ( 1)Cl 2 1.00000 -101.57450 3. CR ( 2)Cl 2 1.00000 -9.53153 4. CR ( 3)Cl 2 1.00000 -7.26551 5. CR ( 4)Cl 2 1.00000 -7.27245 6. CR ( 5)Cl 2 1.00000 -7.26848 7. CR ( 1)Cl 3 1.00000 -101.57450 8. CR ( 2)Cl 3 1.00000 -9.53153 9. CR ( 3)Cl 3 1.00000 -7.26551 10. CR ( 4)Cl 3 1.00000 -7.27245 11. CR ( 5)Cl 3 1.00000 -7.26848 12. LP ( 1) C 1 0.99620 -0.43908 35(v),45(v) 13. LP ( 2) C 1 0.98779 -0.28347 34(v),44(v) 14. LP ( 1)Cl 2 0.99935 -0.35566 26(v) 15. LP ( 2)Cl 2 0.99848 -0.69480 24(v) 16. LP ( 3)Cl 2 0.97548 -0.38782 23(v),25(v),24(v) 17. LP ( 1)Cl 3 0.99935 -0.35566 26(v) 18. LP ( 2)Cl 3 0.99848 -0.69480 24(v) 19. LP ( 3)Cl 3 0.97548 -0.38782 22(v),25(v),24(v) 20. BD ( 1) C 1-Cl 2 0.99807 -0.67496 45(v) 21. BD ( 1) C 1-Cl 3 0.99807 -0.67496 35(v) ------ non-Lewis ---------------------------------- 22. BD*( 1) C 1-Cl 2 0.02319 0.13970 23. BD*( 1) C 1-Cl 3 0.02319 0.13970 24. RY ( 1) C 1 0.00313 0.63430 25. RY ( 2) C 1 0.00271 0.92003 26. RY ( 3) C 1 0.00066 1.64955 27. RY ( 4) C 1 0.00042 1.93120 28. RY ( 5) C 1 0.00034 1.04528 29. RY ( 6) C 1 0.00023 1.01487 30. RY ( 7) C 1 0.00000 2.10314 31. RY ( 8) C 1 0.00000 1.12980 32. RY ( 9) C 1 0.00000 2.07534 33. RY (10) C 1 0.00000 2.68976 34. RY ( 1)Cl 2 0.00630 0.63862 35. RY ( 2)Cl 2 0.00266 0.62731 36. RY ( 3)Cl 2 0.00069 0.42001 37. RY ( 4)Cl 2 0.00003 0.84035 38. RY ( 5)Cl 2 0.00001 0.73595 39. RY ( 6)Cl 2 0.00000 1.05748 40. RY ( 7)Cl 2 0.00000 3.00858 41. RY ( 8)Cl 2 0.00000 0.77000 42. RY ( 9)Cl 2 0.00000 1.26648 43. RY (10)Cl 2 0.00000 1.14753 44. RY ( 1)Cl 3 0.00630 0.63862 45. RY ( 2)Cl 3 0.00266 0.62731 46. RY ( 3)Cl 3 0.00069 0.42001 47. RY ( 4)Cl 3 0.00003 0.84035 48. RY ( 5)Cl 3 0.00001 0.73595 49. RY ( 6)Cl 3 0.00000 1.05748 50. RY ( 7)Cl 3 0.00000 3.00858 51. RY ( 8)Cl 3 0.00000 0.77000 52. RY ( 9)Cl 3 0.00000 1.26648 53. RY (10)Cl 3 0.00000 1.14753 ------------------------------- Total Lewis 20.92675 ( 99.6512%) Valence non-Lewis 0.04638 ( 0.2209%) Rydberg non-Lewis 0.02687 ( 0.1279%) ------------------------------- Total unit 1 21.00000 (100.0000%) Charge unit 1 -1.00000 NATURAL RESONANCE THEORY ANALYSIS, alpha spin: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C2v symmetry, 4 symmetry operator(s), 2 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.05275310 1 1 0 2 0 0.500 0.500 2 3/5 0.05037765 3 6 0 0 0 0.000 0.000 QPNRT(3/5): D(0)=0.05275310; D(w)=0.05037765; dbmax=0.000; dbrms=0.000 Timing(sec): search=0.02; Gram matrix=0.00; minimize=0.00; other=0.12 TOPO matrix for the leading resonance structure: Atom 1 2 3 ---- --- --- --- 1. C 2 1 1 2. Cl 1 3 0 3. Cl 1 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 85.16 2 7.42 C 1-Cl 2, ( C 1-Cl 3), (Cl 2), Cl 3 3 7.42 ( C 1-Cl 2), C 1-Cl 3, Cl 2, (Cl 3) others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 ---- ------ ------ ------ 1. C t 1.0000 0.5000 0.5000 c --- 0.3946 0.3946 i --- 0.1054 0.1054 2. Cl t 0.5000 1.5000 0.0000 c 0.3946 --- 0.0000 i 0.1054 --- 0.0000 3. Cl t 0.5000 0.0000 1.5000 c 0.3946 0.0000 --- i 0.1054 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 1.0000 0.7893 0.2107 4.0000 2. Cl 0.5000 0.3946 0.1054 4.0000 3. Cl 0.5000 0.3946 0.1054 4.0000 $NRTSTRA STR ! Wgt=85.16%; rhoNL=0.07325; D(0)=0.05275 LONE 1 2 2 3 3 3 END BOND S 1 2 S 1 3 END END STR ! Wgt=7.42%; rhoNL=0.48952; D(0)=0.13598 LONE 1 2 2 2 3 4 END BOND D 1 2 END END STR ! Wgt=7.42%; rhoNL=0.48952; D(0)=0.13598 LONE 1 2 2 4 3 2 END BOND D 1 3 END END $END *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.00000 -10.29019 2 C 1 s Val( 2s) 0.48756 -0.35265 3 C 1 s Ryd( 3s) 0.00047 0.83317 4 C 1 s Ryd( 4s) 0.00001 3.99377 5 C 1 px Val( 2p) 0.18140 -0.09329 6 C 1 px Ryd( 3p) 0.00065 0.59879 7 C 1 py Val( 2p) 0.38980 -0.10879 8 C 1 py Ryd( 3p) 0.00401 0.65096 9 C 1 pz Val( 2p) 0.19074 -0.10468 10 C 1 pz Ryd( 3p) 0.00165 0.60351 11 C 1 dxy Ryd( 3d) 0.00067 1.72583 12 C 1 dxz Ryd( 3d) 0.00046 1.73084 13 C 1 dyz Ryd( 3d) 0.00177 1.99729 14 C 1 dx2y2 Ryd( 3d) 0.00173 1.99993 15 C 1 dz2 Ryd( 3d) 0.00090 1.74107 16 Cl 2 s Cor( 1s) 1.00000 -101.57255 17 Cl 2 s Cor( 2s) 1.00000 -9.52969 18 Cl 2 s Val( 3s) 0.92306 -0.75046 19 Cl 2 s Ryd( 4s) 0.00179 0.49164 20 Cl 2 s Ryd( 5s) 0.00000 4.21440 21 Cl 2 px Cor( 2p) 1.00000 -7.26231 22 Cl 2 px Val( 3p) 0.90700 -0.33642 23 Cl 2 px Ryd( 4p) 0.00029 0.45065 24 Cl 2 py Cor( 2p) 0.99999 -7.27145 25 Cl 2 py Val( 3p) 0.71067 -0.31357 26 Cl 2 py Ryd( 4p) 0.00185 0.42843 27 Cl 2 pz Cor( 2p) 1.00000 -7.26453 28 Cl 2 pz Val( 3p) 0.81754 -0.32538 29 Cl 2 pz Ryd( 4p) 0.00061 0.44911 30 Cl 2 dxy Ryd( 3d) 0.00095 0.87491 31 Cl 2 dxz Ryd( 3d) 0.00017 0.84950 32 Cl 2 dyz Ryd( 3d) 0.00261 0.99125 33 Cl 2 dx2y2 Ryd( 3d) 0.00202 0.97914 34 Cl 2 dz2 Ryd( 3d) 0.00055 0.88752 35 Cl 3 s Cor( 1s) 1.00000 -101.57255 36 Cl 3 s Cor( 2s) 1.00000 -9.52969 37 Cl 3 s Val( 3s) 0.92306 -0.75046 38 Cl 3 s Ryd( 4s) 0.00179 0.49164 39 Cl 3 s Ryd( 5s) 0.00000 4.21440 40 Cl 3 px Cor( 2p) 1.00000 -7.26231 41 Cl 3 px Val( 3p) 0.90700 -0.33642 42 Cl 3 px Ryd( 4p) 0.00029 0.45065 43 Cl 3 py Cor( 2p) 0.99999 -7.27145 44 Cl 3 py Val( 3p) 0.71067 -0.31357 45 Cl 3 py Ryd( 4p) 0.00185 0.42843 46 Cl 3 pz Cor( 2p) 1.00000 -7.26453 47 Cl 3 pz Val( 3p) 0.81754 -0.32538 48 Cl 3 pz Ryd( 4p) 0.00061 0.44911 49 Cl 3 dxy Ryd( 3d) 0.00095 0.87491 50 Cl 3 dxz Ryd( 3d) 0.00017 0.84950 51 Cl 3 dyz Ryd( 3d) 0.00261 0.99125 52 Cl 3 dx2y2 Ryd( 3d) 0.00202 0.97914 53 Cl 3 dz2 Ryd( 3d) 0.00055 0.88752 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.73817 1.00000 1.24951 0.01232 2.26183 Cl 2 0.13091 4.99999 3.35826 0.01084 8.36909 Cl 3 0.13091 4.99999 3.35826 0.01084 8.36909 ==================================================================== * Total * 1.00000 10.99997 7.96603 0.03400 19.00000 Natural Population --------------------------------------------------------- Core 10.99997 ( 99.9998% of 11) Valence 7.96603 ( 99.5754% of 8) Natural Minimal Basis 18.96600 ( 99.8211% of 19) Natural Rydberg Basis 0.03400 ( 0.1789% of 19) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.49)2p( 0.76)3p( 0.01)3d( 0.01) Cl 2 [core]3s( 0.92)3p( 2.44)3d( 0.01) Cl 3 [core]3s( 0.92)3p( 2.44)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 18.49495 0.50505 11 4 0 4 2 2 2 2 0.91 18.71160 0.28840 11 3 0 5 1 1 3 2 0.90 18.62001 0.37999 11 2 0 6 0 2 4 3 0.91 18.71160 0.28840 11 3 0 5 1 1 5 2 0.91 18.71160 0.28840 11 3 0 5 1 1 ---------------------------------------------------------------------------- Strongly delocalized structure accepted The molecular units found in the alpha and beta manifolds are inequivalent. For labelling purposes, the molecular units of the beta system will be used. ------------------------------------------------------- Core 10.99997 (100.000% of 11) Valence Lewis 7.71162 ( 96.395% of 8) ================== ============================= Total Lewis 18.71160 ( 98.482% of 19) ----------------------------------------------------- Valence non-Lewis 0.28092 ( 1.479% of 19) Rydberg non-Lewis 0.00748 ( 0.039% of 19) ================== ============================= Total non-Lewis 0.28840 ( 1.518% of 19) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.00000) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99999) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.00000) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.00000) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.00000) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.99999) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.00000) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.99371) LP ( 1)Cl 2 s( 81.13%)p 0.23( 18.86%)d 0.00( 0.01%) 0.0000 0.0000 0.9006 0.0135 0.0004 0.0000 0.0000 0.0000 0.0000 0.4324 -0.0066 0.0000 -0.0389 0.0065 0.0000 0.0000 0.0080 0.0075 0.0038 13. (0.91210) LP ( 2)Cl 2 s( 3.59%)p26.85( 96.32%)d 0.03( 0.09%) 0.0000 0.0000 0.1894 -0.0018 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.4717 -0.0048 0.0000 -0.8605 -0.0118 0.0000 0.0000 0.0181 -0.0145 -0.0203 14. (0.99371) LP ( 1)Cl 3 s( 81.13%)p 0.23( 18.86%)d 0.00( 0.01%) 0.0000 0.0000 0.9006 0.0135 0.0004 0.0000 0.0000 0.0000 0.0000 -0.4324 0.0066 0.0000 -0.0389 0.0065 0.0000 0.0000 -0.0080 0.0075 0.0038 15. (0.91210) LP ( 2)Cl 3 s( 3.59%)p26.85( 96.32%)d 0.03( 0.09%) 0.0000 0.0000 0.1894 -0.0018 -0.0002 0.0000 0.0000 0.0000 0.0000 0.4717 0.0048 0.0000 -0.8605 -0.0118 0.0000 0.0000 -0.0181 -0.0145 -0.0203 16. (0.90817) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0305 0.0131 0.0000 0.0000 0.0000 17. (0.99976) BD ( 1) C 1-Cl 2 ( 10.07%) 0.3174* C 1 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.55%) 0.0000 0.0000 0.0000 0.0000 0.9955 -0.0596 0.0000 0.0000 0.0000 0.0000 0.0545 -0.0503 0.0000 0.0000 0.0000 ( 89.93%) 0.9483*Cl 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0316 0.0135 0.0000 0.0000 0.0000 18. (0.99604) BD ( 2) C 1-Cl 2 ( 44.78%) 0.6692* C 1 s( 47.39%)p 1.10( 52.27%)d 0.01( 0.34%) 0.0000 0.6881 -0.0192 0.0011 0.0000 0.0000 0.7046 0.0423 -0.1551 -0.0191 0.0000 0.0000 -0.0413 -0.0400 -0.0083 ( 55.22%) 0.7431*Cl 2 s( 15.49%)p 5.41( 83.79%)d 0.05( 0.72%) 0.0000 0.0000 0.3901 -0.0522 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.7621 0.0536 0.0000 0.5037 -0.0240 0.0000 0.0000 -0.0621 -0.0566 -0.0133 19. (0.99604) BD ( 1) C 1-Cl 3 ( 44.78%) 0.6692* C 1 s( 47.39%)p 1.10( 52.27%)d 0.01( 0.34%) 0.0000 0.6881 -0.0192 0.0011 0.0000 0.0000 -0.7046 -0.0423 -0.1551 -0.0191 0.0000 0.0000 0.0413 -0.0400 -0.0083 ( 55.22%) 0.7431*Cl 3 s( 15.49%)p 5.41( 83.79%)d 0.05( 0.72%) 0.0000 0.0000 0.3901 -0.0522 -0.0006 0.0000 0.0000 0.0000 0.0000 0.7621 -0.0536 0.0000 0.5037 -0.0240 0.0000 0.0000 0.0621 -0.0566 -0.0133 ---------------- non-Lewis ---------------------------------------------------- 20. (0.17293) LV ( 1) C 1 s( 4.61%)p20.56( 94.85%)d 0.12( 0.54%) 0.0000 0.2147 0.0076 -0.0013 0.0000 0.0000 0.0000 0.0000 0.9711 -0.0736 0.0000 0.0000 0.0000 -0.0261 -0.0686 21. (0.09038) BD*( 1) C 1-Cl 2 ( 89.93%) 0.9483* C 1 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.55%) 0.0000 0.0000 0.0000 0.0000 0.9955 -0.0596 0.0000 0.0000 0.0000 0.0000 0.0545 -0.0503 0.0000 0.0000 0.0000 ( 10.07%) -0.3174*Cl 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0316 0.0135 0.0000 0.0000 0.0000 22. (0.00880) BD*( 2) C 1-Cl 2 ( 55.22%) 0.7431* C 1 s( 47.39%)p 1.10( 52.27%)d 0.01( 0.34%) 0.0000 0.6881 -0.0192 0.0011 0.0000 0.0000 0.7046 0.0423 -0.1551 -0.0191 0.0000 0.0000 -0.0413 -0.0400 -0.0083 ( 44.78%) -0.6692*Cl 2 s( 15.49%)p 5.41( 83.79%)d 0.05( 0.72%) 0.0000 0.0000 0.3901 -0.0522 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.7621 0.0536 0.0000 0.5037 -0.0240 0.0000 0.0000 -0.0621 -0.0566 -0.0133 23. (0.00880) BD*( 1) C 1-Cl 3 ( 55.22%) 0.7431* C 1 s( 47.39%)p 1.10( 52.27%)d 0.01( 0.34%) 0.0000 0.6881 -0.0192 0.0011 0.0000 0.0000 -0.7046 -0.0423 -0.1551 -0.0191 0.0000 0.0000 0.0413 -0.0400 -0.0083 ( 44.78%) -0.6692*Cl 3 s( 15.49%)p 5.41( 83.79%)d 0.05( 0.72%) 0.0000 0.0000 0.3901 -0.0522 -0.0006 0.0000 0.0000 0.0000 0.0000 0.7621 -0.0536 0.0000 0.5037 -0.0240 0.0000 0.0000 0.0621 -0.0566 -0.0133 24. (0.00324) RY ( 1) C 1 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0737 0.9587 0.0000 0.0000 0.0000 0.0000 -0.2748 0.0000 0.0000 25. (0.00121) RY ( 2) C 1 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 0.0000 0.0000 0.0000 0.0000 -0.0544 0.0033 0.0000 0.0000 0.0000 0.0000 0.9985 0.0027 0.0000 0.0000 0.0000 26. (0.00044) RY ( 3) C 1 s( 15.00%)p 5.03( 75.45%)d 0.64( 9.55%) 0.0000 0.0324 0.3660 0.1227 0.0000 0.0000 0.0000 0.0000 0.0326 0.8680 0.0000 0.0000 0.0000 -0.0966 -0.2936 27. (0.00032) RY ( 4) C 1 s( 0.00%)p 1.00( 7.89%)d11.67( 92.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0396 0.2782 0.0000 0.0000 0.0000 0.0000 0.9597 0.0000 0.0000 28. (0.00000) RY ( 5) C 1 s( 30.13%)p 0.02( 0.67%)d 2.30( 69.20%) 29. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00( 90.66%)d 0.10( 9.34%) 30. (0.00000) RY ( 7) C 1 s( 80.64%)p 0.22( 17.77%)d 0.02( 1.59%) 31. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 9.60%)d 9.42( 90.40%) 32. (0.00000) RY ( 9) C 1 s( 44.77%)p 0.14( 6.27%)d 1.09( 48.96%) 33. (0.00000) RY (10) C 1 s( 30.06%)p 0.00( 0.12%)d 2.32( 69.82%) 34. (0.00081) RY ( 1)Cl 2 s( 25.94%)p 2.04( 52.99%)d 0.81( 21.07%) 0.0000 0.0000 0.0161 0.5087 -0.0177 0.0000 0.0000 0.0000 0.0000 -0.0566 -0.6663 0.0000 0.0251 -0.2867 0.0000 0.0000 -0.2155 0.2879 0.2852 35. (0.00024) RY ( 2)Cl 2 s( 0.00%)p 1.00( 48.86%)d 1.05( 51.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.6988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6868 -0.1993 0.0000 0.0000 0.0000 36. (0.00007) RY ( 3)Cl 2 s( 5.24%)p 5.66( 29.66%)d12.43( 65.10%) 37. (0.00002) RY ( 4)Cl 2 s( 3.15%)p13.72( 43.22%)d17.03( 53.63%) 38. (0.00000) RY ( 5)Cl 2 s( 49.03%)p 0.48( 23.55%)d 0.56( 27.42%) 39. (0.00000) RY ( 6)Cl 2 s( 0.00%)p 1.00( 50.85%)d 0.97( 49.15%) 40. (0.00000) RY ( 7)Cl 2 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 41. (0.00000) RY ( 8)Cl 2 s( 25.40%)p 1.58( 40.15%)d 1.36( 34.45%) 42. (0.00000) RY ( 9)Cl 2 s( 58.59%)p 0.19( 11.27%)d 0.51( 30.14%) 43. (0.00000) RY (10)Cl 2 s( 32.45%)p 0.01( 0.20%)d 2.08( 67.36%) 44. (0.00081) RY ( 1)Cl 3 s( 25.94%)p 2.04( 52.99%)d 0.81( 21.07%) 0.0000 0.0000 0.0161 0.5087 -0.0177 0.0000 0.0000 0.0000 0.0000 0.0566 0.6663 0.0000 0.0251 -0.2867 0.0000 0.0000 0.2155 0.2879 0.2852 45. (0.00024) RY ( 2)Cl 3 s( 0.00%)p 1.00( 48.85%)d 1.05( 51.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0138 0.6988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6869 -0.1993 0.0000 0.0000 0.0000 46. (0.00007) RY ( 3)Cl 3 s( 5.24%)p 5.66( 29.66%)d12.43( 65.10%) 47. (0.00002) RY ( 4)Cl 3 s( 3.15%)p13.72( 43.22%)d17.03( 53.63%) 48. (0.00000) RY ( 5)Cl 3 s( 32.45%)p 0.01( 0.20%)d 2.08( 67.36%) 49. (0.00000) RY ( 6)Cl 3 s( 0.00%)p 1.00( 50.85%)d 0.97( 49.15%) 50. (0.00000) RY ( 7)Cl 3 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 51. (0.00000) RY ( 8)Cl 3 s( 58.59%)p 0.19( 11.27%)d 0.51( 30.14%) 52. (0.00000) RY ( 9)Cl 3 s( 49.03%)p 0.48( 23.55%)d 0.56( 27.42%) 53. (0.00000) RY (10)Cl 3 s( 25.40%)p 1.58( 40.15%)d 1.36( 34.45%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 13. LP ( 2)Cl 2 -- -- 146.1 270.0 -- -- -- -- 15. LP ( 2)Cl 3 -- -- 146.1 90.0 -- -- -- -- 16. LP ( 3)Cl 3 -- -- 88.3 175.9 -- -- -- -- 17. BD ( 1) C 1-Cl 2 116.0 90.0 92.3 177.4 86.6 88.2 184.3 85.4 18. BD ( 2) C 1-Cl 2 116.0 90.0 105.9 90.0 10.1 57.7 270.0 6.3 19. BD ( 1) C 1-Cl 3 116.0 270.0 105.9 270.0 10.1 57.7 90.0 6.3 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 12. LP ( 1)Cl 2 20. LV ( 1) C 1 0.60 0.59 0.024 12. LP ( 1)Cl 2 23. BD*( 1) C 1-Cl 3 1.27 0.86 0.042 12. LP ( 1)Cl 2 24. RY ( 1) C 1 0.98 1.37 0.046 13. LP ( 2)Cl 2 20. LV ( 1) C 1 25.62 0.24 0.099 13. LP ( 2)Cl 2 22. BD*( 2) C 1-Cl 2 0.46 0.51 0.019 13. LP ( 2)Cl 2 23. BD*( 1) C 1-Cl 3 1.06 0.51 0.029 13. LP ( 2)Cl 2 34. RY ( 1)Cl 2 0.39 0.86 0.023 14. LP ( 1)Cl 3 20. LV ( 1) C 1 0.60 0.59 0.024 14. LP ( 1)Cl 3 22. BD*( 2) C 1-Cl 2 1.27 0.86 0.042 14. LP ( 1)Cl 3 24. RY ( 1) C 1 0.98 1.37 0.046 15. LP ( 2)Cl 3 20. LV ( 1) C 1 25.62 0.24 0.099 15. LP ( 2)Cl 3 22. BD*( 2) C 1-Cl 2 1.06 0.51 0.029 15. LP ( 2)Cl 3 23. BD*( 1) C 1-Cl 3 0.46 0.51 0.019 15. LP ( 2)Cl 3 44. RY ( 1)Cl 3 0.39 0.86 0.023 16. LP ( 3)Cl 3 21. BD*( 1) C 1-Cl 2 19.09 0.28 0.092 16. LP ( 3)Cl 3 25. RY ( 2) C 1 0.63 2.06 0.045 16. LP ( 3)Cl 3 45. RY ( 2)Cl 3 0.41 0.95 0.025 18. BD ( 2) C 1-Cl 2 20. LV ( 1) C 1 0.78 0.57 0.026 18. BD ( 2) C 1-Cl 2 23. BD*( 1) C 1-Cl 3 1.09 0.83 0.038 19. BD ( 1) C 1-Cl 3 20. LV ( 1) C 1 0.78 0.57 0.026 19. BD ( 1) C 1-Cl 3 22. BD*( 2) C 1-Cl 2 1.09 0.83 0.038 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CCl2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.00000 -10.29019 2. CR ( 1)Cl 2 1.00000 -101.57255 3. CR ( 2)Cl 2 1.00000 -9.52969 4. CR ( 3)Cl 2 1.00000 -7.26231 5. CR ( 4)Cl 2 0.99999 -7.27145 6. CR ( 5)Cl 2 1.00000 -7.26453 7. CR ( 1)Cl 3 1.00000 -101.57255 8. CR ( 2)Cl 3 1.00000 -9.52969 9. CR ( 3)Cl 3 1.00000 -7.26231 10. CR ( 4)Cl 3 0.99999 -7.27145 11. CR ( 5)Cl 3 1.00000 -7.26453 12. LP ( 1)Cl 2 0.99371 -0.70544 23(v),24(v),20(v) 13. LP ( 2)Cl 2 0.91210 -0.35560 20(v),23(v),22(g),34(g) 14. LP ( 1)Cl 3 0.99371 -0.70544 22(v),24(v),20(v) 15. LP ( 2)Cl 3 0.91210 -0.35560 20(v),22(v),23(g),44(g) 16. LP ( 3)Cl 3 0.90817 -0.33635 21(v),25(v),45(g) 17. BD ( 1) C 1-Cl 2 0.99976 -0.37116 18. BD ( 2) C 1-Cl 2 0.99604 -0.67896 23(g),20(g) 19. BD ( 1) C 1-Cl 3 0.99604 -0.67896 22(g),20(g) ------ non-Lewis ---------------------------------- 20. LV ( 1) C 1 0.17293 -0.11325 21. BD*( 1) C 1-Cl 2 0.09038 -0.05946 22. BD*( 2) C 1-Cl 2 0.00880 0.15255 23. BD*( 1) C 1-Cl 3 0.00880 0.15255 24. RY ( 1) C 1 0.00324 0.66152 25. RY ( 2) C 1 0.00121 1.72040 26. RY ( 3) C 1 0.00044 0.81907 27. RY ( 4) C 1 0.00032 1.97823 28. RY ( 5) C 1 0.00000 2.07085 29. RY ( 6) C 1 0.00000 0.68398 30. RY ( 7) C 1 0.00000 1.52167 31. RY ( 8) C 1 0.00000 1.65215 32. RY ( 9) C 1 0.00000 2.64344 33. RY (10) C 1 0.00000 2.11360 34. RY ( 1)Cl 2 0.00081 0.50773 35. RY ( 2)Cl 2 0.00024 0.61315 36. RY ( 3)Cl 2 0.00007 0.85536 37. RY ( 4)Cl 2 0.00002 0.76175 38. RY ( 5)Cl 2 0.00000 0.72144 39. RY ( 6)Cl 2 0.00000 0.72561 40. RY ( 7)Cl 2 0.00000 0.83615 41. RY ( 8)Cl 2 0.00000 1.26144 42. RY ( 9)Cl 2 0.00000 2.37289 43. RY (10)Cl 2 0.00000 1.93814 44. RY ( 1)Cl 3 0.00081 0.50773 45. RY ( 2)Cl 3 0.00024 0.61323 46. RY ( 3)Cl 3 0.00007 0.85536 47. RY ( 4)Cl 3 0.00002 0.76175 48. RY ( 5)Cl 3 0.00000 1.93814 49. RY ( 6)Cl 3 0.00000 0.72560 50. RY ( 7)Cl 3 0.00000 0.83615 51. RY ( 8)Cl 3 0.00000 2.37290 52. RY ( 9)Cl 3 0.00000 0.72144 53. RY (10)Cl 3 0.00000 1.26144 ------------------------------- Total Lewis 18.71160 ( 98.4821%) Valence non-Lewis 0.28092 ( 1.4785%) Rydberg non-Lewis 0.00748 ( 0.0394%) ------------------------------- Total unit 1 19.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE ALPHA LONE 1 2 2 3 3 3 END BOND S 1 2 S 1 3 END END BETA LONE 2 2 3 3 END BOND D 1 2 S 1 3 END END $END NATURAL RESONANCE THEORY ANALYSIS, beta spin: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C2v symmetry, 4 symmetry operator(s), 2 unique atom permutation(s) 4 initial TOPO matrices: NLS = 1; NBI = 3; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.06268627 2 16 -5 4 0 1.000 1.000 2 8/16 0.06095481 7 18 0 4 0 0.055 0.055 3 10/20 0.06095447 3 8 0 0 0 0.000 0.000 QPNRT(10/20): D(0)=0.10363514; D(w)=0.06095447; dbmax=0.000; dbrms=0.000 Timing(sec): search=0.11; Gram matrix=0.01; minimize=0.00; other=0.09 TOPO matrix for the leading resonance structure: Atom 1 2 3 ---- --- --- --- 1. C 0 1 3 2. Cl 1 3 0 3. Cl 3 0 1 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 22.23 2 22.23 C 1-Cl 2, ( C 1-Cl 3), (Cl 2), Cl 3 3 22.23 C 1-Cl 2, C 1-Cl 2, ( C 1-Cl 3), ( C 1-Cl 3), (Cl 2), (Cl 2), Cl 3, Cl 3 4 22.23 C 1-Cl 2, ( C 1-Cl 3), (Cl 2), Cl 3 5 2.34 C 1-Cl 2, ( C 1-Cl 3), ( C 1-Cl 3), ( C 1-Cl 3), C 1, (Cl 2), Cl 3, Cl 3 6 2.34 ( C 1-Cl 3), ( C 1-Cl 3), C 1, (Cl 2), Cl 3, Cl 3 7 2.34 ( C 1-Cl 2), ( C 1-Cl 3), C 1, Cl 3 8 2.34 ( C 1-Cl 3), ( C 1-Cl 3), C 1, Cl 3 9 0.86 ( C 1-Cl 3), ( C 1-Cl 3), C 1, Cl 3 10 0.86 ( C 1-Cl 3), ( C 1-Cl 3), C 1, (Cl 2), Cl 3, Cl 3 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 ---- ------ ------ ------ 1. C t 0.0554 0.9446 0.9446 c --- 0.5063 0.5063 i --- 0.4382 0.4382 2. Cl t 0.9446 1.0277 0.0000 c 0.5063 --- 0.0000 i 0.4382 --- 0.0000 3. Cl t 0.9446 0.0000 1.0277 c 0.5063 0.0000 --- i 0.4382 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 1.8891 1.0127 0.8765 3.8891 2. Cl 0.9446 0.5063 0.4382 3.9446 3. Cl 0.9446 0.5063 0.4382 3.9446 Natural Bond Order (total): Atom 1 2 3 ---- ------ ------ ------ 1. C 1.0554 1.4446 1.4446 2. Cl 1.4446 2.5277 0.0000 3. Cl 1.4446 0.0000 2.5277 Natural Atomic Valencies and Electron Counts (total): Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 2.8891 1.8019 1.0872 7.8891 2. Cl 1.4446 0.9010 0.5436 7.9446 3. Cl 1.4446 0.9010 0.5436 7.9446 $NRTSTRB STR ! Wgt=22.23%; rhoNL=0.28412; D(0)=0.10364 LONE 2 3 3 1 END BOND S 1 2 T 1 3 END END STR ! Wgt=22.23%; rhoNL=0.28412; D(0)=0.10364 LONE 2 2 3 2 END BOND D 1 2 D 1 3 END END STR ! Wgt=22.23%; rhoNL=0.28412; D(0)=0.10364 LONE 2 1 3 3 END BOND T 1 2 S 1 3 END END STR ! Wgt=22.23%; rhoNL=0.28412; D(0)=0.10364 LONE 2 2 3 2 END BOND D 1 2 D 1 3 END END STR ! Wgt=2.34%; rhoNL=0.84388; D(0)=0.17850 LONE 1 1 2 2 3 3 END BOND D 1 2 END END STR ! Wgt=2.34%; rhoNL=0.84388; D(0)=0.17850 LONE 1 1 2 2 3 3 END BOND S 1 2 S 1 3 END END STR ! Wgt=2.34%; rhoNL=0.84388; D(0)=0.17850 LONE 1 1 2 3 3 2 END BOND D 1 3 END END STR ! Wgt=2.34%; rhoNL=0.84388; D(0)=0.17850 LONE 1 1 2 3 3 2 END BOND S 1 2 S 1 3 END END $END NBO analysis completed in 0.68 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 50736334 words (387.09 MB) Maximum scratch memory used by G16NBO was 14008 words (0.11 MB) Opening RunExU unformatted file "/scratch/webmo-13362/623207/Gau-19396.EUF" Read unf file /scratch/webmo-13362/623207/Gau-19396.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title CCl2 dichlorocarbene triplet NAtoms= 3 NBasis= 53 NBsUse= 53 ICharg= 0 Multip= 3 NE= 40 Len12L=8 Len4L=8 IOpCl= 1 ICGU=112 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 3 LenBuf= 4000 NRI=1 N= 3 Recovered energy= -958.356645283 dipole= -0.000000000000 -0.000000000000 -0.131704665936 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\UB3LYP\6-31G(d)\C1Cl2(3)\BESSELMAN\04-Jul-2021 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\CCl2 dichlorocarbene triplet\\0,3\C\Cl,1,1.694902799\Cl,1,1.69490279 9,2,127.9863455\\Version=ES64L-G16RevC.01\State=3-B1\HF=-958.3566453\S 2=2.005332\S2-1=0.\S2A=2.000016\RMSD=4.226e-09\Dipole=0.1183685,0.,0.0 577496\Quadrupole=-0.041571,-0.6140835,0.6556545,0.,-0.4464232,0.\PG=C 02V [C2(C1),SGV(Cl2)]\\@ The archive entry for this job was punched. THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 0 minutes 30.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 4 08:04:15 2021.