Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395355/Gau-3672549.inp" -scrdir="/scratch/webmo-1704971/395355/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3672550. 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 25-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) EmpiricalDispersi on=GD3BJ ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5,124=41/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------------------------------- H2OF(-1) fluoride water dimer Cs -------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 F 2 B3 1 A2 3 D1 0 Variables: B1 1.06548 B2 0.96143 B3 1.38284 A1 102.60839 A2 176.02584 D1 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.065478 3 1 0 0.938249 0.000000 -0.209868 4 9 0 0.095840 0.000000 2.444989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 1.065478 0.000000 3 H 0.961434 1.583293 0.000000 4 F 2.446867 1.382837 2.785304 0.000000 Stoichiometry FH2O(1-) Framework group CS[SG(FH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.047580 -1.205974 -0.000000 2 1 0 0.089313 -0.141314 -0.000000 3 1 0 -0.898169 -1.378931 0.000000 4 9 0 0.047580 1.240893 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 597.8672618 9.3099617 9.1672103 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.1142710000D+05 0.1800930156D-02 0.1722350000D+04 0.1374190119D-01 0.3957460000D+03 0.6813340591D-01 0.1151390000D+03 0.2333250202D+00 0.3360260000D+02 0.5890860511D+00 0.4919010000D+01 0.2995050260D+00 SP 3 1.00 0.000000000000 0.5544410000D+02 0.1145360155D+00 0.3546088738D-01 0.1263230000D+02 0.9205121249D+00 0.2374509155D+00 0.3717560000D+01 -0.3378040458D-02 0.8204577080D+00 SP 1 1.00 0.000000000000 0.1165450000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3218920000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D+00 0.1000000000D+01 **** There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 48 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.4359361049 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 29.4346862221 Hartrees. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.30D-03 NBF= 48 18 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 48 18 ExpMin= 8.45D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+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: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=16745504. 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(RB3LYP) = -176.395446002 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0029 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.30258 -18.87955 -0.79307 -0.74756 -0.27510 Alpha occ. eigenvalues -- -0.17010 -0.08441 -0.06389 -0.05848 -0.05749 Alpha virt. eigenvalues -- 0.22928 0.31195 0.32606 0.33839 0.36563 Alpha virt. eigenvalues -- 0.38758 0.44797 0.44908 0.53291 0.61197 Alpha virt. eigenvalues -- 0.68149 0.80517 1.15255 1.21159 1.21276 Alpha virt. eigenvalues -- 1.36694 1.38377 1.49035 1.54749 1.57880 Alpha virt. eigenvalues -- 1.58100 1.64864 1.87405 1.88971 1.91405 Alpha virt. eigenvalues -- 2.08658 2.16213 2.26939 2.32074 2.33532 Alpha virt. eigenvalues -- 2.33637 2.61899 2.62455 2.69966 2.81724 Alpha virt. eigenvalues -- 2.92758 3.18617 3.56414 5.16897 5.58195 Alpha virt. eigenvalues -- 5.99472 6.61017 6.61167 6.78418 7.02008 Alpha virt. eigenvalues -- 7.04404 7.15009 7.16305 7.43224 9.39120 Alpha virt. eigenvalues -- 9.39178 9.43269 9.43668 9.81282 50.11200 Alpha virt. eigenvalues -- 67.10275 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.30258 -18.87955 -0.79307 -0.74756 -0.27510 1 1 O 1S 0.00000 0.55134 -0.04362 -0.10837 -0.01040 2 2S -0.00002 0.46979 -0.06977 -0.17345 -0.01693 3 2PX -0.00001 -0.00091 -0.01490 -0.04210 0.16116 4 2PY -0.00002 0.00033 0.01261 0.01489 0.16222 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00013 0.01299 0.20011 0.50361 0.04824 7 3PX 0.00003 -0.00033 -0.02187 -0.06313 0.22938 8 3PY 0.00014 0.00034 0.02287 0.02229 0.23504 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00035 -0.00668 0.15038 0.36032 0.10177 11 4PX 0.00026 -0.00022 -0.00938 -0.02349 0.14607 12 4PY -0.00044 -0.00155 0.02031 0.01283 0.17745 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00107 0.00085 0.00920 0.03844 0.07959 15 5PX 0.00002 -0.00067 0.00016 0.00216 0.01303 16 5PY 0.00022 -0.00054 0.00322 0.01054 0.04101 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00005 -0.00016 -0.00136 -0.00331 0.00125 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00005 -0.00002 0.00031 0.00177 -0.00919 22 6D-2 -0.00000 0.00004 0.00036 0.00105 -0.00222 23 7D 0 0.00015 -0.00001 -0.00553 -0.00488 -0.00192 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00005 0.00039 -0.00448 0.00332 -0.01868 27 7D-2 0.00002 0.00015 -0.00007 0.00039 -0.00319 28 2 H 1S -0.00018 -0.00001 0.05097 0.05488 0.13215 29 2S 0.00179 0.00161 0.02168 0.04265 0.14306 30 3S -0.00402 0.00548 0.00053 -0.06821 -0.01629 31 4PX -0.00007 -0.00008 -0.00096 -0.00240 0.00721 32 4PY 0.00052 0.00063 0.00221 -0.02578 -0.01946 33 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 3 H 1S -0.00001 -0.00017 0.03798 0.10094 -0.14726 35 2S 0.00045 -0.00017 0.02748 0.08455 -0.20206 36 3S -0.00012 -0.00163 0.00390 0.00996 -0.10315 37 4PX 0.00006 -0.00105 0.00938 0.02388 -0.02420 38 4PY 0.00006 -0.00008 0.00206 0.00568 0.00687 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4 F 1S 0.54771 -0.00000 -0.11598 0.05204 0.01318 41 2S 0.47195 -0.00002 -0.18750 0.08431 0.02169 42 2PX -0.00000 0.00000 -0.00001 -0.00007 0.00626 43 2PY -0.00014 0.00002 -0.01131 -0.00243 -0.06625 44 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 3S 0.01185 0.00019 0.55540 -0.25286 -0.07083 46 3PX 0.00001 0.00000 0.00002 -0.00023 0.00890 47 3PY -0.00022 -0.00015 -0.01741 -0.00279 -0.09447 48 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4S -0.00640 -0.00026 0.44817 -0.20213 -0.05912 50 4PX -0.00002 -0.00001 -0.00005 0.00023 0.00823 51 4PY 0.00104 0.00095 -0.02436 -0.00402 -0.08392 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5S 0.00440 -0.00304 0.01345 0.01890 -0.00687 54 5PX 0.00003 -0.00006 -0.00021 0.00060 0.00119 55 5PY -0.00159 0.00121 0.00862 -0.01391 -0.01655 56 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D 0 -0.00005 -0.00005 -0.00004 0.00015 -0.00019 58 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 59 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 60 6D+2 -0.00008 -0.00009 -0.00007 0.00026 -0.00033 61 6D-2 -0.00000 -0.00001 0.00000 0.00006 -0.00008 62 7D 0 0.00015 0.00020 -0.00323 -0.00114 -0.00407 63 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 64 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 65 7D+2 0.00026 0.00035 -0.00533 -0.00204 -0.00710 66 7D-2 0.00001 0.00002 -0.00024 -0.00019 -0.00091 6 7 8 9 10 O O O O O Eigenvalues -- -0.17010 -0.08441 -0.06389 -0.05848 -0.05749 1 1 O 1S -0.04058 0.00000 0.00373 -0.00119 0.00000 2 2S -0.06609 0.00000 0.00606 -0.00190 0.00000 3 2PX 0.18118 0.00000 -0.00756 -0.03803 0.00000 4 2PY -0.14330 0.00000 -0.05291 0.14724 0.00000 5 2PZ 0.00000 0.25700 0.00000 0.00000 -0.13736 6 3S 0.20149 0.00000 -0.01991 0.00984 0.00000 7 3PX 0.25660 0.00000 -0.01043 -0.05610 0.00000 8 3PY -0.20734 0.00000 -0.07320 0.20675 0.00000 9 3PZ 0.00000 0.37236 0.00000 0.00000 -0.19900 10 4S 0.27138 0.00000 -0.02312 -0.00335 0.00000 11 4PX 0.19545 0.00000 -0.00754 -0.04922 0.00000 12 4PY -0.18420 0.00000 -0.06257 0.17823 0.00000 13 4PZ 0.00000 0.34590 0.00000 0.00000 -0.19005 14 5S 0.05263 0.00000 -0.06456 -0.00234 0.00000 15 5PX 0.04370 0.00000 0.02787 -0.01399 0.00000 16 5PY -0.07828 0.00000 -0.04322 0.09040 0.00000 17 5PZ 0.00000 0.14358 0.00000 0.00000 -0.06625 18 6D 0 0.00378 0.00000 -0.00006 -0.00116 0.00000 19 6D+1 0.00000 -0.00283 0.00000 0.00000 0.00156 20 6D-1 0.00000 0.00133 0.00000 0.00000 -0.00035 21 6D+2 -0.00176 0.00000 0.00087 -0.00066 0.00000 22 6D-2 0.00149 0.00000 0.00103 -0.00152 0.00000 23 7D 0 0.00807 0.00000 -0.00163 0.00255 0.00000 24 7D+1 0.00000 -0.01539 0.00000 0.00000 0.00799 25 7D-1 0.00000 0.00928 0.00000 0.00000 -0.00316 26 7D+2 0.00029 0.00000 -0.00229 0.00746 0.00000 27 7D-2 0.01585 0.00000 0.00401 -0.00980 0.00000 28 2 H 1S -0.08539 0.00000 -0.00247 0.01715 0.00000 29 2S -0.11337 0.00000 -0.00508 0.02522 0.00000 30 3S 0.04566 0.00000 0.04630 -0.01308 0.00000 31 4PX 0.01463 0.00000 0.01088 0.00052 0.00000 32 4PY 0.00140 0.00000 0.01978 -0.04568 0.00000 33 4PZ 0.00000 0.02256 0.00000 0.00000 0.00083 34 3 H 1S -0.09217 0.00000 0.01355 0.00399 0.00000 35 2S -0.14636 0.00000 0.02010 0.01135 0.00000 36 3S -0.09505 0.00000 0.04756 -0.01343 0.00000 37 4PX -0.01002 0.00000 0.00242 -0.00124 0.00000 38 4PY -0.01906 0.00000 -0.00713 0.01479 0.00000 39 4PZ 0.00000 0.02747 0.00000 0.00000 -0.01472 40 4 F 1S -0.00925 0.00000 0.00037 -0.00049 0.00000 41 2S -0.01525 0.00000 0.00062 -0.00079 0.00000 42 2PX 0.01406 0.00000 0.28427 0.11101 0.00000 43 2PY 0.10461 0.00000 -0.10096 0.25122 0.00000 44 2PZ 0.00000 0.13156 0.00000 0.00000 0.27646 45 3S 0.05002 0.00000 -0.00244 0.00320 0.00000 46 3PX 0.02054 0.00000 0.40464 0.15743 0.00000 47 3PY 0.14938 0.00000 -0.14444 0.35889 0.00000 48 3PZ 0.00000 0.18751 0.00000 0.00000 0.39320 49 4S 0.04391 0.00000 0.00524 -0.00998 0.00000 50 4PX 0.01566 0.00000 0.35940 0.14231 0.00000 51 4PY 0.13071 0.00000 -0.12896 0.32203 0.00000 52 4PZ 0.00000 0.16540 0.00000 0.00000 0.35052 53 5S -0.00038 0.00000 -0.01069 -0.01104 0.00000 54 5PX 0.01047 0.00000 0.14879 0.05471 0.00000 55 5PY 0.03964 0.00000 -0.04657 0.13364 0.00000 56 5PZ 0.00000 0.06505 0.00000 0.00000 0.14516 57 6D 0 0.00031 0.00000 -0.00017 0.00034 0.00000 58 6D+1 0.00000 0.00001 0.00000 0.00000 0.00001 59 6D-1 0.00000 -0.00028 0.00000 0.00000 -0.00012 60 6D+2 0.00055 0.00000 -0.00028 0.00059 0.00000 61 6D-2 -0.00010 0.00000 -0.00024 -0.00001 0.00000 62 7D 0 0.00314 0.00000 -0.00078 0.00199 0.00000 63 7D+1 0.00000 -0.00007 0.00000 0.00000 -0.00009 64 7D-1 0.00000 -0.00426 0.00000 0.00000 -0.00531 65 7D+2 0.00528 0.00000 -0.00152 0.00329 0.00000 66 7D-2 -0.00099 0.00000 -0.00628 -0.00243 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.22928 0.31195 0.32606 0.33839 0.36563 1 1 O 1S 0.03515 0.00387 0.01994 0.00000 -0.00182 2 2S 0.05657 0.00628 0.03199 0.00000 -0.00207 3 2PX 0.09992 -0.03488 -0.11666 0.00000 0.00921 4 2PY 0.03047 0.07720 -0.00304 0.00000 0.03302 5 2PZ 0.00000 0.00000 0.00000 -0.14407 0.00000 6 3S -0.15900 -0.02597 -0.08692 0.00000 -0.02855 7 3PX 0.13334 -0.03678 -0.11464 0.00000 0.00494 8 3PY 0.01284 0.09417 -0.02934 0.00000 0.04805 9 3PZ 0.00000 0.00000 0.00000 -0.14041 0.00000 10 4S -0.54024 0.01619 -0.36205 0.00000 0.41810 11 4PX 0.19951 -0.05617 -0.51510 0.00000 -0.18807 12 4PY 0.21742 0.38735 0.08686 0.00000 0.02220 13 4PZ 0.00000 0.00000 0.00000 -0.56559 0.00000 14 5S 0.13781 -3.48320 2.81449 0.00000 -3.45100 15 5PX 0.42620 -0.03947 0.57655 0.00000 2.47867 16 5PY 0.08837 -2.90097 0.48712 0.00000 0.55164 17 5PZ 0.00000 0.00000 0.00000 1.22699 0.00000 18 6D 0 0.00133 -0.00112 0.00141 0.00000 -0.00179 19 6D+1 0.00000 0.00000 0.00000 0.00112 0.00000 20 6D-1 0.00000 0.00000 0.00000 -0.00041 0.00000 21 6D+2 0.00025 -0.00069 0.00046 0.00000 0.00180 22 6D-2 0.00052 -0.00019 -0.00073 0.00000 0.00070 23 7D 0 -0.01218 -0.01535 -0.01162 0.00000 -0.02444 24 7D+1 0.00000 0.00000 0.00000 0.00990 0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.00488 0.00000 26 7D+2 -0.00384 -0.04823 0.01528 0.00000 0.05708 27 7D-2 0.00393 -0.00986 -0.00319 0.00000 0.01651 28 2 H 1S 0.02113 0.05127 0.01165 0.00000 -0.04042 29 2S -0.02600 -0.29670 0.02595 0.00000 0.04433 30 3S -1.10677 5.35153 -2.02252 0.00000 -1.19647 31 4PX 0.01124 -0.00164 0.00901 0.00000 0.01395 32 4PY 0.00862 0.03772 -0.00236 0.00000 0.00510 33 4PZ 0.00000 0.00000 0.00000 0.00497 0.00000 34 3 H 1S 0.05333 -0.01298 -0.00488 0.00000 0.06219 35 2S -0.11272 0.04265 -0.05198 0.00000 -0.21209 36 3S 1.88801 -0.18671 -1.01433 0.00000 4.36428 37 4PX -0.03331 0.02143 0.00048 0.00000 -0.06766 38 4PY -0.01333 -0.01873 -0.00585 0.00000 -0.00730 39 4PZ 0.00000 0.00000 0.00000 0.01409 0.00000 40 4 F 1S 0.00902 -0.01146 0.01304 0.00000 -0.02192 41 2S 0.01440 -0.01816 0.02079 0.00000 -0.03542 42 2PX 0.00753 -0.00894 -0.03586 0.00000 -0.04077 43 2PY 0.03327 0.01186 0.01032 0.00000 0.02591 44 2PZ 0.00000 0.00000 0.00000 -0.04877 0.00000 45 3S -0.03543 0.04043 -0.04969 0.00000 0.09637 46 3PX 0.00988 -0.01013 -0.04190 0.00000 -0.04784 47 3PY 0.05229 0.00372 0.02596 0.00000 0.00557 48 3PZ 0.00000 0.00000 0.00000 -0.05774 0.00000 49 4S -0.18709 0.26956 -0.29573 0.00000 0.38746 50 4PX 0.01349 -0.02287 -0.09114 0.00000 -0.10570 51 4PY 0.02579 0.06615 -0.03044 0.00000 0.17606 52 4PZ 0.00000 0.00000 0.00000 -0.12104 0.00000 53 5S 0.66910 -1.37473 0.92810 0.00000 -0.02927 54 5PX 0.00023 -0.01935 0.09438 0.00000 0.05916 55 5PY -0.22730 0.35840 -0.18772 0.00000 -0.78774 56 5PZ 0.00000 0.00000 0.00000 0.08336 0.00000 57 6D 0 0.00021 -0.00025 0.00034 0.00000 0.00012 58 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 59 6D-1 0.00000 0.00000 0.00000 -0.00072 0.00000 60 6D+2 0.00049 -0.00042 0.00054 0.00000 0.00039 61 6D-2 0.00012 -0.00026 -0.00042 0.00000 -0.00069 62 7D 0 -0.00238 -0.00230 -0.00122 0.00000 0.00048 63 7D+1 0.00000 0.00000 0.00000 0.00001 0.00000 64 7D-1 0.00000 0.00000 0.00000 -0.00117 0.00000 65 7D+2 -0.00311 -0.00417 -0.00293 0.00000 0.00475 66 7D-2 0.00008 0.00013 -0.00100 0.00000 -0.00053 16 17 18 19 20 V V V V V Eigenvalues -- 0.38758 0.44797 0.44908 0.53291 0.61197 1 1 O 1S 0.00153 0.00000 0.00030 -0.01280 0.04333 2 2S 0.00163 0.00000 0.00026 -0.02314 0.07145 3 2PX -0.01623 0.00000 0.01606 0.01270 0.04197 4 2PY 0.02201 0.00000 -0.00446 0.13061 -0.10627 5 2PZ 0.00000 0.02380 0.00000 0.00000 0.00000 6 3S 0.02509 0.00000 0.00972 0.13116 -0.19485 7 3PX -0.00531 0.00000 0.01418 0.02855 0.09516 8 3PY 0.01122 0.00000 -0.00478 0.15729 -0.12511 9 3PZ 0.00000 0.01429 0.00000 0.00000 0.00000 10 4S -0.32415 0.00000 -0.13305 -0.31179 -1.37384 11 4PX 0.07920 0.00000 0.18041 0.01396 0.25517 12 4PY 0.17780 0.00000 0.00486 0.30454 -0.69492 13 4PZ 0.00000 0.15721 0.00000 0.00000 0.00000 14 5S 7.89337 0.00000 2.47109 5.04506 -1.61663 15 5PX -1.84496 0.00000 -1.49767 -0.51704 -0.83713 16 5PY 1.67614 0.00000 0.30032 1.70130 -0.78979 17 5PZ 0.00000 -0.57513 0.00000 0.00000 0.00000 18 6D 0 0.00264 0.00000 0.00078 0.00245 -0.00594 19 6D+1 0.00000 -0.00010 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00115 0.00000 0.00000 0.00000 21 6D+2 0.00067 0.00000 -0.00041 0.00395 -0.00166 22 6D-2 -0.00193 0.00000 0.00129 -0.00137 0.00363 23 7D 0 0.03021 0.00000 0.01283 0.03348 0.03299 24 7D+1 0.00000 -0.00129 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.01502 0.00000 0.00000 0.00000 26 7D+2 -0.02455 0.00000 -0.01677 0.04677 0.00271 27 7D-2 -0.01636 0.00000 0.00651 -0.01524 0.00597 28 2 H 1S -0.05044 0.00000 0.00365 -0.13094 0.11769 29 2S 0.16883 0.00000 0.03593 0.04640 0.54670 30 3S -6.84114 0.00000 -1.08297 -4.31594 7.91168 31 4PX -0.00951 0.00000 -0.00001 0.00021 -0.00016 32 4PY 0.00876 0.00000 0.00134 -0.06355 -0.03847 33 4PZ 0.00000 0.00165 0.00000 0.00000 0.00000 34 3 H 1S -0.04158 0.00000 -0.00482 0.01944 0.04511 35 2S 0.19529 0.00000 0.10944 0.07439 0.80651 36 3S -3.91889 0.00000 -1.95358 -1.28018 -1.93997 37 4PX 0.04781 0.00000 0.02074 0.00302 0.01447 38 4PY 0.01959 0.00000 -0.01272 0.00831 0.00704 39 4PZ 0.00000 -0.00794 0.00000 0.00000 0.00000 40 4 F 1S -0.01876 0.00000 0.00015 -0.02456 -0.00647 41 2S -0.03055 0.00000 0.00037 -0.03971 -0.00728 42 2PX 0.03155 0.00000 -0.13612 0.00012 -0.00065 43 2PY 0.06289 0.00000 0.00719 -0.14471 0.06533 44 2PZ 0.00000 -0.14131 0.00000 0.00000 0.00000 45 3S 0.08888 0.00000 -0.00364 0.10449 -0.05843 46 3PX 0.03770 0.00000 -0.12117 0.00290 -0.00650 47 3PY 0.04840 0.00000 0.00932 -0.15526 0.10266 48 3PZ 0.00000 -0.12881 0.00000 0.00000 0.00000 49 4S 0.27966 0.00000 0.01735 0.58384 0.93029 50 4PX 0.07890 0.00000 -0.56419 -0.01413 0.02575 51 4PY 0.28152 0.00000 0.01506 -0.53857 0.05838 52 4PZ 0.00000 -0.56973 0.00000 0.00000 0.00000 53 5S 1.31332 0.00000 0.14434 -0.19212 -4.85620 54 5PX 0.01780 0.00000 1.41011 0.10749 -0.12077 55 5PY -1.65404 0.00000 -0.10692 0.95874 2.40360 56 5PZ 0.00000 1.35796 0.00000 0.00000 0.00000 57 6D 0 0.00054 0.00000 -0.00002 0.00030 -0.00285 58 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000 59 6D-1 0.00000 0.00058 0.00000 0.00000 0.00000 60 6D+2 0.00081 0.00000 -0.00005 0.00053 -0.00495 61 6D-2 0.00065 0.00000 0.00080 0.00027 -0.00013 62 7D 0 0.00493 0.00000 0.00126 -0.00013 -0.00736 63 7D+1 0.00000 -0.00003 0.00000 0.00000 0.00000 64 7D-1 0.00000 0.00342 0.00000 0.00000 0.00000 65 7D+2 0.00464 0.00000 -0.00016 -0.00225 -0.01518 66 7D-2 0.00104 0.00000 0.00399 0.00141 -0.00510 21 22 23 24 25 V V V V V Eigenvalues -- 0.68149 0.80517 1.15255 1.21159 1.21276 1 1 O 1S -0.01375 -0.02002 -0.00493 0.00000 0.02325 2 2S -0.02380 -0.03458 -0.01197 0.00000 0.04182 3 2PX -0.13877 -0.05503 -0.23096 0.00000 -0.04196 4 2PY -0.08563 0.02808 -0.02526 0.00000 0.23373 5 2PZ 0.00000 0.00000 0.00000 -0.26871 0.00000 6 3S 0.07543 0.11467 0.20951 0.00000 -0.17670 7 3PX -0.26496 -0.10892 -0.59625 0.00000 -0.13339 8 3PY -0.15268 0.06450 -0.05669 0.00000 0.72329 9 3PZ 0.00000 0.00000 0.00000 -0.83809 0.00000 10 4S 0.49419 0.29885 -1.32275 0.00000 -0.39807 11 4PX -0.91271 -0.26912 2.34703 0.00000 -0.10192 12 4PY -0.46083 0.27984 0.44273 0.00000 -2.31938 13 4PZ 0.00000 0.00000 0.00000 1.54615 0.00000 14 5S -1.35955 -8.76471 2.42096 0.00000 -2.54269 15 5PX 1.42585 0.44128 -1.47460 0.00000 0.12327 16 5PY 1.04591 -3.06890 0.12790 0.00000 0.13359 17 5PZ 0.00000 0.00000 0.00000 -0.76567 0.00000 18 6D 0 0.00594 0.01187 -0.01329 0.00000 -0.00795 19 6D+1 0.00000 0.00000 0.00000 0.00541 0.00000 20 6D-1 0.00000 0.00000 0.00000 -0.00130 0.00000 21 6D+2 -0.02085 0.01016 0.02342 0.00000 -0.02216 22 6D-2 -0.00481 -0.00386 0.00811 0.00000 -0.00298 23 7D 0 -0.02528 -0.00522 0.07990 0.00000 0.05290 24 7D+1 0.00000 0.00000 0.00000 -0.04382 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.05527 0.00000 26 7D+2 0.06504 -0.00248 -0.17808 0.00000 0.10240 27 7D-2 0.00998 -0.01294 0.03002 0.00000 0.11513 28 2 H 1S 0.09538 -0.14023 0.00422 0.00000 -0.02936 29 2S 0.81972 -2.25870 0.11128 0.00000 0.90270 30 3S -1.35269 13.94057 -1.54748 0.00000 3.98175 31 4PX -0.00656 0.00027 0.12506 0.00000 0.07851 32 4PY -0.03204 0.05205 0.04740 0.00000 -0.31098 33 4PZ 0.00000 0.00000 0.00000 0.10101 0.00000 34 3 H 1S -0.14083 -0.04279 0.07983 0.00000 -0.05428 35 2S -2.21597 -0.92084 1.74076 0.00000 -0.33303 36 3S 3.82255 1.78285 -1.88139 0.00000 0.53320 37 4PX -0.05457 0.00046 0.41755 0.00000 -0.06455 38 4PY -0.02214 0.03756 0.00456 0.00000 -0.10751 39 4PZ 0.00000 0.00000 0.00000 0.02693 0.00000 40 4 F 1S -0.00127 -0.01430 0.00184 0.00000 -0.00544 41 2S -0.00074 -0.02321 0.00300 0.00000 -0.00990 42 2PX 0.00163 0.00311 -0.03034 0.00000 -0.00320 43 2PY 0.03320 -0.03925 0.00025 0.00000 -0.01139 44 2PZ 0.00000 0.00000 0.00000 -0.02722 0.00000 45 3S -0.03000 0.05935 -0.00868 0.00000 0.05642 46 3PX 0.00743 0.00442 -0.08944 0.00000 -0.01255 47 3PY 0.06543 -0.05903 -0.00844 0.00000 -0.03326 48 3PZ 0.00000 0.00000 0.00000 -0.08201 0.00000 49 4S 0.34189 0.44250 -0.04820 0.00000 -0.00454 50 4PX -0.02364 0.00688 0.14719 0.00000 0.03452 51 4PY -0.05215 -0.05153 0.03055 0.00000 0.18767 52 4PZ 0.00000 0.00000 0.00000 0.13679 0.00000 53 5S -0.53261 -4.70471 0.51711 0.00000 -1.81906 54 5PX 0.00811 -0.14276 0.00393 0.00000 -0.11238 55 5PY 0.45300 2.04377 -0.24675 0.00000 0.74071 56 5PZ 0.00000 0.00000 0.00000 -0.00669 0.00000 57 6D 0 -0.00123 0.00136 -0.00050 0.00000 0.00005 58 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 59 6D-1 0.00000 0.00000 0.00000 0.00139 0.00000 60 6D+2 -0.00204 0.00235 -0.00081 0.00000 0.00004 61 6D-2 -0.00041 -0.00004 0.00171 0.00000 0.00053 62 7D 0 -0.01203 0.00540 0.00333 0.00000 0.01160 63 7D+1 0.00000 0.00000 0.00000 0.00032 0.00000 64 7D-1 0.00000 0.00000 0.00000 -0.02914 0.00000 65 7D+2 -0.01614 0.01274 0.00128 0.00000 0.02289 66 7D-2 0.00643 0.00097 -0.03922 0.00000 -0.01913 26 27 28 29 30 V V V V V Eigenvalues -- 1.36694 1.38377 1.49035 1.54749 1.57880 1 1 O 1S 0.03118 0.00000 0.00000 -0.01026 0.08323 2 2S 0.05976 0.00000 0.00000 -0.02039 0.16760 3 2PX -0.05790 0.00000 0.00000 0.03077 -0.02142 4 2PY 0.02344 0.00000 0.00000 -0.00085 -0.02972 5 2PZ 0.00000 -0.02840 -0.02198 0.00000 0.00000 6 3S -0.36226 0.00000 0.00000 0.16222 -1.41063 7 3PX -0.22634 0.00000 0.00000 0.11118 -0.13780 8 3PY 0.13947 0.00000 0.00000 0.01670 -0.05384 9 3PZ 0.00000 -0.08748 -0.15403 0.00000 0.00000 10 4S 0.01435 0.00000 0.00000 -0.32713 3.25111 11 4PX 0.99619 0.00000 0.00000 -0.32386 -0.46345 12 4PY -0.67825 0.00000 0.00000 -0.30770 0.75824 13 4PZ 0.00000 0.09307 0.65401 0.00000 0.00000 14 5S -0.00808 0.00000 0.00000 -0.30541 -1.28583 15 5PX -0.43155 0.00000 0.00000 0.31175 0.66385 16 5PY 0.13134 0.00000 0.00000 -0.00280 -0.00375 17 5PZ 0.00000 -0.12105 -0.25802 0.00000 0.00000 18 6D 0 -0.00416 0.00000 0.00000 -0.00060 0.01360 19 6D+1 0.00000 -0.01003 0.00946 0.00000 0.00000 20 6D-1 0.00000 -0.00921 -0.00548 0.00000 0.00000 21 6D+2 0.00417 0.00000 0.00000 -0.00242 0.00278 22 6D-2 -0.01777 0.00000 0.00000 -0.00263 -0.00152 23 7D 0 -0.08732 0.00000 0.00000 0.00378 0.20591 24 7D+1 0.00000 -0.33057 0.42014 0.00000 0.00000 25 7D-1 0.00000 -0.32413 -0.34217 0.00000 0.00000 26 7D+2 0.02718 0.00000 0.00000 -0.01721 0.01727 27 7D-2 -0.41221 0.00000 0.00000 -0.09014 0.11889 28 2 H 1S -0.02966 0.00000 0.00000 -0.01244 -0.03581 29 2S 0.52287 0.00000 0.00000 0.24832 -0.50576 30 3S -0.26158 0.00000 0.00000 0.38901 -2.30420 31 4PX -0.42523 0.00000 0.00000 0.17393 0.11860 32 4PY -0.01664 0.00000 0.00000 -0.04798 0.36580 33 4PZ 0.00000 -0.42761 -0.41844 0.00000 0.00000 34 3 H 1S -0.03541 0.00000 0.00000 -0.02486 -0.03108 35 2S 0.66918 0.00000 0.00000 -0.07592 -0.98777 36 3S -0.39881 0.00000 0.00000 0.23629 1.47029 37 4PX -0.01757 0.00000 0.00000 -0.03103 -0.23082 38 4PY 0.46640 0.00000 0.00000 0.20932 -0.09254 39 4PZ 0.00000 0.49567 -0.41998 0.00000 0.00000 40 4 F 1S 0.00438 0.00000 0.00000 -0.00106 0.02505 41 2S 0.00757 0.00000 0.00000 -0.00210 0.04695 42 2PX 0.00991 0.00000 0.00000 -0.25695 -0.01778 43 2PY -0.00202 0.00000 0.00000 -0.00760 -0.12384 44 2PZ 0.00000 0.05220 0.09369 0.00000 0.00000 45 3S -0.03052 0.00000 0.00000 0.01578 -0.28792 46 3PX 0.02516 0.00000 0.00000 -0.77080 -0.04940 47 3PY -0.02627 0.00000 0.00000 -0.02598 -0.41012 48 3PZ 0.00000 0.15082 0.27338 0.00000 0.00000 49 4S -0.06686 0.00000 0.00000 -0.02017 0.17682 50 4PX -0.07299 0.00000 0.00000 1.51038 0.09956 51 4PY 0.13466 0.00000 0.00000 0.08028 0.81812 52 4PZ 0.00000 -0.29278 -0.53326 0.00000 0.00000 53 5S 0.14560 0.00000 0.00000 -0.19447 1.39010 54 5PX 0.18844 0.00000 0.00000 -0.78341 -0.07210 55 5PY -0.13097 0.00000 0.00000 0.06659 -1.14366 56 5PZ 0.00000 0.26714 0.36976 0.00000 0.00000 57 6D 0 -0.00093 0.00000 0.00000 -0.00007 -0.00201 58 6D+1 0.00000 0.00007 -0.00002 0.00000 0.00000 59 6D-1 0.00000 -0.00165 -0.00157 0.00000 0.00000 60 6D+2 -0.00165 0.00000 0.00000 -0.00017 -0.00365 61 6D-2 -0.00077 0.00000 0.00000 0.00175 -0.00011 62 7D 0 0.00357 0.00000 0.00000 -0.00186 -0.00687 63 7D+1 0.00000 -0.00288 -0.00161 0.00000 0.00000 64 7D-1 0.00000 0.08628 0.08995 0.00000 0.00000 65 7D+2 0.00223 0.00000 0.00000 0.00091 -0.00079 66 7D-2 0.06254 0.00000 0.00000 -0.05500 -0.01761 31 32 33 34 35 V V V V V Eigenvalues -- 1.58100 1.64864 1.87405 1.88971 1.91405 1 1 O 1S 0.00000 0.04713 -0.01159 -0.03391 -0.03730 2 2S 0.00000 0.09671 -0.02282 -0.06807 -0.07448 3 2PX 0.00000 -0.01317 -0.01599 0.02707 -0.09780 4 2PY 0.00000 0.01204 0.02343 0.10536 -0.01878 5 2PZ 0.02261 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.83599 0.20136 0.55569 0.67331 7 3PX 0.00000 -0.12774 -0.03399 0.02938 -0.04163 8 3PY 0.00000 -0.06972 0.01697 0.19025 0.00235 9 3PZ 0.02696 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 2.12737 -0.72183 -1.03900 -2.29238 11 4PX 0.00000 -0.22376 0.77134 -0.28523 1.44141 12 4PY 0.00000 0.60817 0.42515 -0.97559 0.02249 13 4PZ 0.01371 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 -0.10320 -0.11594 0.11413 1.62255 15 5PX 0.00000 0.39584 -0.29148 0.10402 -0.91178 16 5PY 0.00000 0.26683 -0.34058 0.37012 -0.21836 17 5PZ 0.10125 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00892 0.00010 0.00125 0.00195 19 6D+1 0.00089 0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.00359 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00304 -0.00133 0.00709 -0.00500 22 6D-2 0.00000 -0.00008 0.00263 -0.00115 -0.00268 23 7D 0 0.00000 0.20006 0.14625 0.31399 0.71747 24 7D+1 0.09075 0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.34509 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.15120 -0.04361 0.52907 -0.69436 27 7D-2 0.00000 0.01857 -0.03519 -0.04447 -0.32729 28 2 H 1S 0.00000 0.02181 -0.01608 -0.22512 0.02460 29 2S 0.00000 -0.81726 -0.28722 1.17743 0.19066 30 3S 0.00000 -2.12481 1.38076 0.50200 0.53110 31 4PX 0.00000 0.02183 -0.71920 0.11923 0.04948 32 4PY 0.00000 -0.05141 0.05233 0.01794 -0.06736 33 4PZ -0.14682 0.00000 0.00000 0.00000 0.00000 34 3 H 1S 0.00000 0.02087 -0.11012 0.13957 -0.52671 35 2S 0.00000 -0.66210 1.01462 -0.50562 3.14839 36 3S 0.00000 0.89729 -0.72549 0.35235 -2.55433 37 4PX 0.00000 -0.17072 0.22942 -0.03633 0.12304 38 4PY 0.00000 -0.11704 -0.65417 0.10432 0.08944 39 4PZ -0.05482 0.00000 0.00000 0.00000 0.00000 40 4 F 1S 0.00000 -0.02578 0.02139 0.08683 0.00855 41 2S 0.00000 -0.04895 0.04191 0.16879 0.01682 42 2PX 0.00000 -0.02510 -0.07311 0.01222 0.02431 43 2PY 0.00000 0.20522 -0.00341 0.08765 0.00553 44 2PZ -0.24539 0.00000 0.00000 0.00000 0.00000 45 3S 0.00000 0.31383 -0.30292 -1.18785 -0.12126 46 3PX 0.00000 -0.07746 -0.24358 0.04297 0.07392 47 3PY 0.00000 0.69053 -0.02422 0.16004 0.02155 48 3PZ -0.74362 0.00000 0.00000 0.00000 0.00000 49 4S 0.00000 -0.41558 0.46711 1.63902 0.15011 50 4PX 0.00000 0.16469 0.56712 -0.10650 -0.16613 51 4PY 0.00000 -1.63155 0.06372 -0.15545 -0.02579 52 4PZ 1.47538 0.00000 0.00000 0.00000 0.00000 53 5S 0.00000 1.32823 -0.71719 -1.46962 -0.30918 54 5PX 0.00000 -0.07011 -0.25142 0.03412 0.07158 55 5PY 0.00000 0.19204 0.21684 0.54139 0.11506 56 5PZ -0.68978 0.00000 0.00000 0.00000 0.00000 57 6D 0 0.00000 0.00249 -0.00037 -0.00246 -0.00001 58 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000 59 6D-1 0.00049 0.00000 0.00000 0.00000 0.00000 60 6D+2 0.00000 0.00422 -0.00031 -0.00439 0.00038 61 6D-2 0.00000 0.00005 -0.00230 0.00027 0.00126 62 7D 0 0.00000 0.04309 -0.00586 -0.05871 0.03036 63 7D+1 -0.00121 0.00000 0.00000 0.00000 0.00000 64 7D-1 0.02762 0.00000 0.00000 0.00000 0.00000 65 7D+2 0.00000 0.08116 -0.04171 -0.09234 0.01704 66 7D-2 0.00000 0.01250 0.30762 -0.06796 -0.11221 36 37 38 39 40 V V V V V Eigenvalues -- 2.08658 2.16213 2.26939 2.32074 2.33532 1 1 O 1S 0.00000 0.01805 0.00000 -0.01237 0.00000 2 2S 0.00000 0.03715 0.00000 -0.02605 0.00000 3 2PX 0.00000 -0.00942 0.00000 -0.02301 0.00000 4 2PY 0.00000 -0.04763 0.00000 0.00485 0.00000 5 2PZ -0.00473 0.00000 -0.01111 0.00000 0.00000 6 3S 0.00000 -0.28400 0.00000 0.22149 0.00000 7 3PX 0.00000 -0.00065 0.00000 -0.10119 0.00000 8 3PY 0.00000 -0.19604 0.00000 0.02452 0.00000 9 3PZ -0.04255 0.00000 0.01530 0.00000 -0.00062 10 4S 0.00000 0.29206 0.00000 -0.25867 0.00000 11 4PX 0.00000 -0.15266 0.00000 0.12354 0.00000 12 4PY 0.00000 0.31830 0.00000 -0.58739 0.00000 13 4PZ 0.27360 0.00000 -0.50200 0.00000 0.01715 14 5S 0.00000 -0.08255 0.00000 -0.24596 0.00000 15 5PX 0.00000 -0.04685 0.00000 0.11410 0.00000 16 5PY 0.00000 0.02284 0.00000 0.03351 0.00000 17 5PZ 0.00100 0.00000 0.07528 0.00000 -0.00068 18 6D 0 0.00000 -0.00830 0.00000 0.00517 0.00000 19 6D+1 0.00026 0.00000 -0.00061 0.00000 -0.00030 20 6D-1 0.00158 0.00000 -0.00055 0.00000 0.00012 21 6D+2 0.00000 -0.01399 0.00000 -0.00012 0.00000 22 6D-2 0.00000 0.00184 0.00000 -0.00003 0.00000 23 7D 0 0.00000 -0.31037 0.00000 0.16172 0.00000 24 7D+1 0.01860 0.00000 1.04138 0.00000 -0.03738 25 7D-1 0.76792 0.00000 0.12752 0.00000 -0.00334 26 7D+2 0.00000 -0.19355 0.00000 -0.13247 0.00000 27 7D-2 0.00000 0.12233 0.00000 0.70343 0.00000 28 2 H 1S 0.00000 0.02422 0.00000 -0.00324 0.00000 29 2S 0.00000 -0.69514 0.00000 0.35740 0.00000 30 3S 0.00000 1.47097 0.00000 0.03809 0.00000 31 4PX 0.00000 0.02472 0.00000 -0.10108 0.00000 32 4PY 0.00000 -0.40358 0.00000 -0.00732 0.00000 33 4PZ -0.65398 0.00000 0.06298 0.00000 -0.00150 34 3 H 1S 0.00000 -0.08843 0.00000 0.04215 0.00000 35 2S 0.00000 -0.15301 0.00000 -0.05432 0.00000 36 3S 0.00000 -0.08617 0.00000 0.17227 0.00000 37 4PX 0.00000 -0.03445 0.00000 -0.31404 0.00000 38 4PY 0.00000 0.07914 0.00000 0.72711 0.00000 39 4PZ -0.00233 0.00000 1.10405 0.00000 -0.03845 40 4 F 1S 0.00000 0.07251 0.00000 -0.00195 0.00000 41 2S 0.00000 0.14679 0.00000 -0.00442 0.00000 42 2PX 0.00000 -0.00049 0.00000 0.00733 0.00000 43 2PY 0.00000 -0.01044 0.00000 0.01478 0.00000 44 2PZ -0.03567 0.00000 -0.00192 0.00000 -0.00004 45 3S 0.00000 -1.18169 0.00000 0.04682 0.00000 46 3PX 0.00000 -0.00604 0.00000 -0.00182 0.00000 47 3PY 0.00000 0.12289 0.00000 0.01566 0.00000 48 3PZ -0.13614 0.00000 -0.00008 0.00000 -0.00072 49 4S 0.00000 2.09464 0.00000 -0.13827 0.00000 50 4PX 0.00000 0.02193 0.00000 0.01613 0.00000 51 4PY 0.00000 -0.61017 0.00000 0.02054 0.00000 52 4PZ 0.35300 0.00000 -0.00421 0.00000 0.00226 53 5S 0.00000 -1.85027 0.00000 0.07495 0.00000 54 5PX 0.00000 -0.01757 0.00000 -0.04183 0.00000 55 5PY 0.00000 0.90163 0.00000 -0.03834 0.00000 56 5PZ -0.16205 0.00000 0.00468 0.00000 -0.00203 57 6D 0 0.00000 0.00549 0.00000 -0.00093 0.00000 58 6D+1 0.00009 0.00000 0.00001 0.00000 0.00489 59 6D-1 -0.00142 0.00000 -0.00037 0.00000 0.00019 60 6D+2 0.00000 0.00945 0.00000 -0.00175 0.00000 61 6D-2 0.00000 0.00044 0.00000 0.00369 0.00000 62 7D 0 0.00000 0.26123 0.00000 -0.03958 0.00000 63 7D+1 -0.02145 0.00000 0.03651 0.00000 0.99647 64 7D-1 0.59052 0.00000 -0.04496 0.00000 0.03670 65 7D+2 0.00000 0.45251 0.00000 -0.09669 0.00000 66 7D-2 0.00000 0.06045 0.00000 0.71090 0.00000 41 42 43 44 45 V V V V V Eigenvalues -- 2.33637 2.61899 2.62455 2.69966 2.81724 1 1 O 1S 0.00210 0.01690 0.00000 -0.01315 -0.00744 2 2S 0.00444 0.04446 0.00000 -0.02986 -0.01748 3 2PX 0.00366 -0.03497 0.00000 0.02843 -0.03951 4 2PY 0.00122 0.07095 0.00000 0.03241 -0.08073 5 2PZ 0.00000 0.00000 -0.01493 0.00000 0.00000 6 3S -0.03844 -0.56467 0.00000 0.06289 0.39601 7 3PX 0.01756 0.42654 0.00000 -0.37239 -0.12127 8 3PY 0.00261 0.23429 0.00000 0.13634 -0.27767 9 3PZ 0.00000 0.00000 0.05392 0.00000 0.00000 10 4S 0.05903 0.63868 0.00000 2.23515 -2.39031 11 4PX -0.03695 0.86910 0.00000 -0.24573 0.33625 12 4PY -0.01561 1.35260 0.00000 0.82095 -2.00487 13 4PZ 0.00000 0.00000 -0.38969 0.00000 0.00000 14 5S -0.20031 1.44026 0.00000 -3.23200 2.87616 15 5PX 0.10105 -0.54660 0.00000 0.31460 -0.23452 16 5PY 0.00509 -0.15316 0.00000 -0.97867 1.23126 17 5PZ 0.00000 0.00000 0.11551 0.00000 0.00000 18 6D 0 -0.00011 0.00369 0.00000 0.00570 0.00248 19 6D+1 0.00000 0.00000 -0.00019 0.00000 0.00000 20 6D-1 0.00000 0.00000 -0.00961 0.00000 0.00000 21 6D+2 0.00069 0.01561 0.00000 -0.00042 -0.01475 22 6D-2 0.00010 0.00659 0.00000 0.00727 0.01615 23 7D 0 -0.00780 -0.41221 0.00000 -0.26541 0.44706 24 7D+1 0.00000 0.00000 0.02981 0.00000 0.00000 25 7D-1 0.00000 0.00000 -0.55487 0.00000 0.00000 26 7D+2 0.01232 -0.73525 0.00000 -0.48808 0.76528 27 7D-2 0.02105 0.39946 0.00000 0.55535 0.70213 28 2 H 1S -0.01246 -0.06960 0.00000 0.67537 -0.78569 29 2S 0.02441 -1.93079 0.00000 -3.03724 4.33030 30 3S -0.01657 -1.18023 0.00000 4.07973 -4.13726 31 4PX -0.00278 -0.23776 0.00000 -0.49109 -0.69492 32 4PY 0.00125 0.81116 0.00000 0.59652 -0.98809 33 4PZ 0.00000 0.00000 0.82664 0.00000 0.00000 34 3 H 1S -0.00587 -0.94956 0.00000 0.74212 -0.26775 35 2S -0.05194 2.55393 0.00000 -1.98702 0.41295 36 3S 0.22096 -1.66712 0.00000 1.35220 -0.63689 37 4PX 0.02462 0.85156 0.00000 -0.76117 -0.27184 38 4PY 0.02157 0.37098 0.00000 0.13698 0.48366 39 4PZ 0.00000 0.00000 0.06935 0.00000 0.00000 40 4 F 1S -0.00012 0.01380 0.00000 0.01468 -0.01820 41 2S -0.00027 0.02557 0.00000 0.02946 -0.03628 42 2PX -0.00036 -0.00622 0.00000 -0.02072 -0.01287 43 2PY 0.00089 0.08081 0.00000 0.02758 -0.04393 44 2PZ 0.00000 0.00000 0.03034 0.00000 0.00000 45 3S 0.00306 -0.17504 0.00000 -0.25917 0.32015 46 3PX -0.00067 -0.01441 0.00000 -0.05395 -0.04676 47 3PY 0.00152 0.11286 0.00000 0.03633 -0.05547 48 3PZ 0.00000 0.00000 0.08197 0.00000 0.00000 49 4S -0.01041 0.20306 0.00000 0.60071 -0.75121 50 4PX 0.00211 0.03922 0.00000 0.16511 0.12896 51 4PY -0.00063 -0.41444 0.00000 -0.34901 0.52035 52 4PZ 0.00000 0.00000 -0.23289 0.00000 0.00000 53 5S 0.02725 0.78661 0.00000 -1.15216 1.01417 54 5PX -0.00718 0.04019 0.00000 -0.06063 0.02293 55 5PY -0.01071 -0.31071 0.00000 0.47287 -0.42741 56 5PZ 0.00000 0.00000 0.02919 0.00000 0.00000 57 6D 0 0.00421 -0.00636 0.00000 -0.00027 0.00131 58 6D+1 0.00000 0.00000 -0.00052 0.00000 0.00000 59 6D-1 0.00000 0.00000 0.01396 0.00000 0.00000 60 6D+2 -0.00260 -0.01019 0.00000 -0.00034 0.00352 61 6D-2 -0.00014 -0.00372 0.00000 -0.00915 -0.01041 62 7D 0 0.86354 -0.14780 0.00000 -0.07029 0.08246 63 7D+1 0.00000 0.00000 -0.02792 0.00000 0.00000 64 7D-1 0.00000 0.00000 0.80626 0.00000 0.00000 65 7D+2 -0.49800 -0.20460 0.00000 -0.11936 0.18555 66 7D-2 -0.02691 -0.19435 0.00000 -0.43567 -0.39850 46 47 48 49 50 V V V V V Eigenvalues -- 2.92758 3.18617 3.56414 5.16897 5.58195 1 1 O 1S 0.00825 -0.03161 0.02789 0.00000 -0.01825 2 2S 0.01183 -0.06141 0.05090 0.00000 -0.03064 3 2PX 0.14703 -0.27631 -0.05039 0.00000 0.88186 4 2PY -0.05039 -0.08156 -0.31675 0.00000 -0.91672 5 2PZ 0.00000 0.00000 0.00000 -1.27399 0.00000 6 3S 0.31284 0.23094 -0.20762 0.00000 0.04679 7 3PX 0.56340 -0.35254 0.02227 0.00000 -1.31381 8 3PY 0.26977 0.10934 -0.18836 0.00000 1.28975 9 3PZ 0.00000 0.00000 0.00000 1.51451 0.00000 10 4S -3.65484 2.19642 -0.75033 0.00000 1.51189 11 4PX 1.70982 -1.94243 -0.20836 0.00000 0.00275 12 4PY -1.02317 -0.53815 -0.77912 0.00000 -0.24421 13 4PZ 0.00000 0.00000 0.00000 -0.82859 0.00000 14 5S -0.70139 -2.60904 -0.80565 0.00000 -1.17691 15 5PX -0.70195 0.67003 0.04339 0.00000 0.03040 16 5PY -0.61286 -0.49870 -0.12633 0.00000 -0.11735 17 5PZ 0.00000 0.00000 0.00000 0.31983 0.00000 18 6D 0 0.00468 0.01310 -0.03012 0.00000 -0.01503 19 6D+1 0.00000 0.00000 0.00000 -0.00451 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00105 0.00000 21 6D+2 0.03232 0.01596 -0.04499 0.00000 0.01679 22 6D-2 0.01255 -0.01062 0.00537 0.00000 -0.02590 23 7D 0 0.90758 -0.54712 0.27293 0.00000 -0.36599 24 7D+1 0.00000 0.00000 0.00000 -0.01423 0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.00041 0.00000 26 7D+2 -0.11451 1.26992 0.66784 0.00000 -0.00549 27 7D-2 -0.04141 0.29193 -0.04832 0.00000 0.10408 28 2 H 1S 0.93822 0.84312 0.57568 0.00000 -0.13373 29 2S 0.35885 -0.93345 -0.35429 0.00000 -0.61720 30 3S 3.71373 3.03162 2.09115 0.00000 0.97636 31 4PX -0.29531 0.13210 0.03412 0.00000 0.06311 32 4PY -0.23783 0.17829 -1.75189 0.00000 0.75600 33 4PZ 0.00000 0.00000 0.00000 -0.00882 0.00000 34 3 H 1S 0.05094 -0.90868 -0.18352 0.00000 -0.22898 35 2S 3.08880 -2.43078 -0.04605 0.00000 -0.92078 36 3S -1.39027 1.08183 0.03989 0.00000 0.46822 37 4PX 1.51515 -1.44337 -0.02667 0.00000 -0.59841 38 4PY 0.52874 -0.30190 0.00735 0.00000 -0.18133 39 4PZ 0.00000 0.00000 0.00000 -0.03970 0.00000 40 4 F 1S -0.01069 -0.00646 0.02562 0.00000 -0.00206 41 2S -0.02047 -0.01256 0.05646 0.00000 -0.00566 42 2PX 0.00655 -0.00861 0.00093 0.00000 0.00649 43 2PY -0.05152 -0.02529 -0.05037 0.00000 0.15570 44 2PZ 0.00000 0.00000 0.00000 -0.02302 0.00000 45 3S 0.15245 0.09423 -0.61885 0.00000 0.09499 46 3PX 0.00096 -0.00559 -0.00768 0.00000 -0.00155 47 3PY -0.10509 -0.07384 0.21909 0.00000 -0.18884 48 3PZ 0.00000 0.00000 0.00000 0.01317 0.00000 49 4S -0.16123 -0.04512 1.27050 0.00000 -0.21490 50 4PX -0.00252 0.02828 0.03747 0.00000 -0.01512 51 4PY 0.37352 0.18279 -1.05665 0.00000 0.29240 52 4PZ 0.00000 0.00000 0.00000 0.01748 0.00000 53 5S -1.40191 -0.89929 -1.15522 0.00000 -0.15520 54 5PX -0.00638 -0.08659 -0.03703 0.00000 -0.00150 55 5PY 0.50514 0.30852 0.68129 0.00000 -0.04089 56 5PZ 0.00000 0.00000 0.00000 -0.04142 0.00000 57 6D 0 0.00759 0.00669 -0.01181 0.00000 0.01133 58 6D+1 0.00000 0.00000 0.00000 0.00002 0.00000 59 6D-1 0.00000 0.00000 0.00000 -0.00353 0.00000 60 6D+2 0.01387 0.01077 -0.02054 0.00000 0.01846 61 6D-2 -0.00003 0.00067 -0.00110 0.00000 0.00704 62 7D 0 0.14229 0.10391 -0.44479 0.00000 0.07380 63 7D+1 0.00000 0.00000 0.00000 0.00007 0.00000 64 7D-1 0.00000 0.00000 0.00000 -0.00844 0.00000 65 7D+2 0.26971 0.16447 -0.76984 0.00000 0.12465 66 7D-2 -0.03378 0.02135 -0.04546 0.00000 0.02148 51 52 53 54 55 V V V V V Eigenvalues -- 5.99472 6.61017 6.61167 6.78418 7.02008 1 1 O 1S 0.00303 0.00000 0.00008 -0.00306 0.00000 2 2S 0.00675 0.00000 0.00010 -0.00307 0.00000 3 2PX -0.93853 0.00000 0.01665 -0.09195 0.00000 4 2PY -0.83929 0.00000 0.00271 -0.28655 0.00000 5 2PZ 0.00000 0.02499 0.00000 0.00000 -0.00665 6 3S -0.00856 0.00000 0.00544 -0.05135 0.00000 7 3PX 1.58761 0.00000 -0.01856 0.18591 0.00000 8 3PY 1.35941 0.00000 -0.00370 0.52157 0.00000 9 3PZ 0.00000 -0.03802 0.00000 0.00000 0.01461 10 4S -0.91611 0.00000 -0.07356 0.43193 0.00000 11 4PX 0.34375 0.00000 0.05396 0.06601 0.00000 12 4PY -0.09461 0.00000 -0.01261 0.26218 0.00000 13 4PZ 0.00000 0.02027 0.00000 0.00000 0.08248 14 5S -0.20447 0.00000 0.22121 0.13566 0.00000 15 5PX -0.09042 0.00000 -0.11220 -0.00130 0.00000 16 5PY -0.15994 0.00000 0.04227 0.05897 0.00000 17 5PZ 0.00000 -0.05401 0.00000 0.00000 -0.00620 18 6D 0 0.05432 0.00000 0.00927 -0.07874 0.00000 19 6D+1 0.00000 -0.00095 0.00000 0.00000 1.05610 20 6D-1 0.00000 -0.06895 0.00000 0.00000 -0.41731 21 6D+2 -0.06023 0.00000 0.00222 -0.14303 0.00000 22 6D-2 -0.01530 0.00000 -0.04622 0.01030 0.00000 23 7D 0 0.13006 0.00000 0.00617 -0.05106 0.00000 24 7D+1 0.00000 0.00065 0.00000 0.00000 -0.57086 25 7D-1 0.00000 0.00830 0.00000 0.00000 0.20994 26 7D+2 -0.79197 0.00000 -0.00934 -0.22001 0.00000 27 7D-2 -0.15522 0.00000 0.00227 -0.01782 0.00000 28 2 H 1S -0.24814 0.00000 -0.00427 -0.11954 0.00000 29 2S -0.23672 0.00000 0.04674 -0.62936 0.00000 30 3S 0.92105 0.00000 -0.17549 -0.19130 0.00000 31 4PX -0.04378 0.00000 0.04413 0.01738 0.00000 32 4PY 0.80286 0.00000 -0.00847 0.45841 0.00000 33 4PZ 0.00000 0.04632 0.00000 0.00000 -0.07067 34 3 H 1S 0.49948 0.00000 -0.00727 0.06821 0.00000 35 2S 1.34661 0.00000 0.07862 0.15385 0.00000 36 3S -0.42713 0.00000 -0.13525 -0.01267 0.00000 37 4PX 1.01123 0.00000 0.02221 0.15669 0.00000 38 4PY 0.15250 0.00000 0.02064 0.00731 0.00000 39 4PZ 0.00000 0.00216 0.00000 0.00000 -0.16310 40 4 F 1S -0.00302 0.00000 -0.00004 0.00231 0.00000 41 2S -0.00762 0.00000 -0.00006 0.00346 0.00000 42 2PX -0.01412 0.00000 -1.25851 0.01136 0.00000 43 2PY 0.27346 0.00000 -0.01548 -1.20975 0.00000 44 2PZ 0.00000 -1.25703 0.00000 0.00000 0.02926 45 3S 0.12413 0.00000 0.00074 -0.01421 0.00000 46 3PX 0.01657 0.00000 1.49994 -0.01230 0.00000 47 3PY -0.34040 0.00000 0.01884 1.48196 0.00000 48 3PZ 0.00000 1.49739 0.00000 0.00000 -0.04110 49 4S -0.28517 0.00000 -0.00413 0.01500 0.00000 50 4PX -0.01694 0.00000 -0.85381 0.00086 0.00000 51 4PY 0.47395 0.00000 -0.01013 -0.87012 0.00000 52 4PZ 0.00000 -0.85003 0.00000 0.00000 0.04104 53 5S -0.24350 0.00000 0.04305 0.09930 0.00000 54 5PX -0.00922 0.00000 0.33782 0.00591 0.00000 55 5PY -0.03854 0.00000 -0.01360 0.27627 0.00000 56 5PZ 0.00000 0.32950 0.00000 0.00000 -0.02441 57 6D 0 0.02059 0.00000 -0.00024 0.00128 0.00000 58 6D+1 0.00000 -0.00020 0.00000 0.00000 0.00083 59 6D-1 0.00000 0.00544 0.00000 0.00000 -0.00756 60 6D+2 0.03620 0.00000 -0.00025 0.00192 0.00000 61 6D-2 0.00342 0.00000 0.00507 0.00291 0.00000 62 7D 0 0.09056 0.00000 -0.00025 0.01936 0.00000 63 7D+1 0.00000 -0.00020 0.00000 0.00000 0.00048 64 7D-1 0.00000 0.00624 0.00000 0.00000 -0.00667 65 7D+2 0.15788 0.00000 -0.00023 0.03323 0.00000 66 7D-2 0.01277 0.00000 0.00579 0.00507 0.00000 56 57 58 59 60 V V V V V Eigenvalues -- 7.04404 7.15009 7.16305 7.43224 9.39120 1 1 O 1S 0.00000 0.00194 -0.00055 -0.00519 0.00000 2 2S 0.00000 0.00459 -0.00083 -0.00866 0.00000 3 2PX 0.00000 0.08893 0.03180 0.08663 0.00000 4 2PY 0.00000 0.02222 -0.01615 0.11562 0.00000 5 2PZ -0.00094 0.00000 0.00000 0.00000 -0.00014 6 3S 0.00000 -0.15948 -0.02220 0.14973 0.00000 7 3PX 0.00000 -0.19774 -0.06817 -0.17886 0.00000 8 3PY 0.00000 -0.05804 0.03216 -0.19590 0.00000 9 3PZ 0.00671 0.00000 0.00000 0.00000 0.00025 10 4S 0.00000 1.06260 0.28930 -0.45636 0.00000 11 4PX 0.00000 -0.53906 -0.22846 -0.41019 0.00000 12 4PY 0.00000 0.25258 0.14526 -0.91205 0.00000 13 4PZ -0.02378 0.00000 0.00000 0.00000 -0.00027 14 5S 0.00000 -0.04423 -0.26852 -0.36255 0.00000 15 5PX 0.00000 0.13190 0.05392 0.16533 0.00000 16 5PY 0.00000 0.07865 -0.07792 0.10033 0.00000 17 5PZ -0.00820 0.00000 0.00000 0.00000 -0.00053 18 6D 0 0.00000 1.09143 0.22422 -0.27547 0.00000 19 6D+1 0.42184 0.00000 0.00000 0.00000 -0.00069 20 6D-1 1.05503 0.00000 0.00000 0.00000 0.00025 21 6D+2 0.00000 -0.24759 -0.18103 -1.13499 0.00000 22 6D-2 0.00000 -0.26277 1.11494 -0.13054 0.00000 23 7D 0 0.00000 -0.74041 -0.16427 0.22240 0.00000 24 7D+1 -0.24252 0.00000 0.00000 0.00000 0.00085 25 7D-1 -0.57153 0.00000 0.00000 0.00000 -0.00026 26 7D+2 0.00000 0.25723 0.14417 1.12418 0.00000 27 7D-2 0.00000 0.21003 -0.71845 0.13755 0.00000 28 2 H 1S 0.00000 0.01082 0.03035 0.20139 0.00000 29 2S 0.00000 -0.54034 -0.19821 1.20554 0.00000 30 3S 0.00000 -0.20985 0.31513 0.15758 0.00000 31 4PX 0.00000 0.03129 0.23712 -0.02398 0.00000 32 4PY 0.00000 0.04578 0.03932 -0.34364 0.00000 33 4PZ 0.16401 0.00000 0.00000 0.00000 0.00008 34 3 H 1S 0.00000 -0.14768 -0.00886 -0.23014 0.00000 35 2S 0.00000 -0.94066 -0.26543 -0.58206 0.00000 36 3S 0.00000 0.35562 0.13613 0.37030 0.00000 37 4PX 0.00000 -0.25364 -0.04903 -0.19714 0.00000 38 4PY 0.00000 -0.06445 -0.25669 0.01408 0.00000 39 4PZ -0.08605 0.00000 0.00000 0.00000 0.00047 40 4 F 1S 0.00000 0.00306 0.00019 -0.00499 0.00000 41 2S 0.00000 0.00547 0.00037 -0.00834 0.00000 42 2PX 0.00000 0.02401 -0.05214 0.00041 0.00000 43 2PY 0.00000 -0.07213 0.02249 0.16999 0.00000 44 2PZ -0.07673 0.00000 0.00000 0.00000 -0.00004 45 3S 0.00000 -0.06446 -0.00634 0.08759 0.00000 46 3PX 0.00000 -0.03239 0.07834 -0.00163 0.00000 47 3PY 0.00000 0.10981 -0.03052 -0.25279 0.00000 48 3PZ 0.10737 0.00000 0.00000 0.00000 0.00017 49 4S 0.00000 0.16807 0.03447 -0.20857 0.00000 50 4PX 0.00000 0.02432 -0.08867 0.00263 0.00000 51 4PY 0.00000 -0.19675 0.00636 0.34829 0.00000 52 4PZ -0.10321 0.00000 0.00000 0.00000 -0.00032 53 5S 0.00000 0.02147 -0.10620 -0.12301 0.00000 54 5PX 0.00000 0.00258 0.04168 -0.01433 0.00000 55 5PY 0.00000 0.04792 0.04282 -0.03504 0.00000 56 5PZ 0.05679 0.00000 0.00000 0.00000 0.00038 57 6D 0 0.00000 -0.01183 0.00201 0.02778 0.00000 58 6D+1 -0.00064 0.00000 0.00000 0.00000 1.12429 59 6D-1 0.02036 0.00000 0.00000 0.00000 0.03611 60 6D+2 0.00000 -0.02251 0.00023 0.04591 0.00000 61 6D-2 0.00000 -0.00740 0.02946 -0.00174 0.00000 62 7D 0 0.00000 -0.01460 0.00016 0.01328 0.00000 63 7D+1 -0.00053 0.00000 0.00000 0.00000 -0.51921 64 7D-1 0.01694 0.00000 0.00000 0.00000 -0.01668 65 7D+2 0.00000 -0.02651 -0.00181 0.02205 0.00000 66 7D-2 0.00000 -0.00505 0.02162 -0.00135 0.00000 61 62 63 64 65 V V V V V Eigenvalues -- 9.39178 9.43269 9.43668 9.81282 50.11200 1 1 O 1S -0.00007 0.00000 0.00010 0.01002 -2.24674 2 2S -0.00010 0.00000 0.00004 0.01175 2.33969 3 2PX -0.00113 0.00000 -0.00448 0.02581 -0.01164 4 2PY -0.00018 0.00000 0.01088 0.08394 0.00732 5 2PZ 0.00000 -0.00523 0.00000 0.00000 0.00000 6 3S 0.00373 0.00000 0.00704 -0.12041 -0.29726 7 3PX 0.00426 0.00000 0.00020 -0.06635 0.04719 8 3PY 0.00059 0.00000 -0.02454 -0.24358 -0.02644 9 3PZ 0.00000 0.00383 0.00000 0.00000 0.00000 10 4S -0.03310 0.00000 -0.05198 0.23222 0.25127 11 4PX 0.02032 0.00000 0.05193 -0.06118 0.02028 12 4PY 0.00142 0.00000 -0.03157 0.18579 0.08661 13 4PZ 0.00000 0.04156 0.00000 0.00000 0.00000 14 5S 0.08671 0.00000 0.17860 0.07576 -0.00209 15 5PX -0.03403 0.00000 -0.06922 0.02669 0.02599 16 5PY 0.00579 0.00000 0.04291 -0.00753 0.02626 17 5PZ 0.00000 -0.02749 0.00000 0.00000 0.00000 18 6D 0 -0.00135 0.00000 -0.00147 0.04622 0.00498 19 6D+1 0.00000 -0.00069 0.00000 0.00000 0.00000 20 6D-1 0.00000 -0.03093 0.00000 0.00000 0.00000 21 6D+2 0.00218 0.00000 -0.00153 0.06106 0.00480 22 6D-2 0.00043 0.00000 -0.04232 -0.00104 -0.00017 23 7D 0 0.00476 0.00000 0.00900 -0.02185 0.00600 24 7D+1 0.00000 0.00100 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.05561 0.00000 0.00000 0.00000 26 7D+2 -0.00696 0.00000 0.01324 0.05033 -0.03002 27 7D-2 -0.00241 0.00000 0.07639 -0.00314 -0.01099 28 2 H 1S -0.00148 0.00000 -0.00426 0.06898 -0.00223 29 2S 0.00753 0.00000 0.07008 -0.47256 -0.07946 30 3S -0.03236 0.00000 -0.15479 -0.21768 -0.27784 31 4PX 0.00008 0.00000 -0.11012 0.02051 0.00372 32 4PY -0.00070 0.00000 -0.02367 -0.42362 -0.03864 33 4PZ 0.00000 -0.10188 0.00000 0.00000 0.00000 34 3 H 1S -0.00136 0.00000 0.00340 -0.03182 0.01124 35 2S 0.04143 0.00000 0.01022 -0.11079 0.04903 36 3S -0.07804 0.00000 -0.08928 0.04375 0.05554 37 4PX 0.00937 0.00000 -0.00850 -0.06472 0.07295 38 4PY 0.00193 0.00000 0.02709 -0.01865 0.00768 39 4PZ 0.00000 -0.00227 0.00000 0.00000 0.00000 40 4 F 1S -0.00001 0.00000 -0.00008 0.00676 0.00340 41 2S -0.00002 0.00000 -0.00011 0.01098 -0.00213 42 2PX -0.00052 0.00000 0.00916 0.00159 -0.00001 43 2PY -0.00007 0.00000 0.00200 -0.03523 -0.00146 44 2PZ 0.00000 0.00981 0.00000 0.00000 0.00000 45 3S 0.00025 0.00000 0.00116 -0.15030 -0.01283 46 3PX 0.00083 0.00000 -0.01606 -0.00432 -0.00003 47 3PY 0.00011 0.00000 -0.00294 0.11721 0.00998 48 3PZ 0.00000 -0.01706 0.00000 0.00000 0.00000 49 4S -0.00079 0.00000 -0.00487 0.29101 0.01945 50 4PX -0.00111 0.00000 0.01978 0.01271 0.00037 51 4PY 0.00055 0.00000 0.00525 -0.42240 -0.05417 52 4PZ 0.00000 0.02116 0.00000 0.00000 0.00000 53 5S 0.00512 0.00000 0.03284 0.16827 0.14790 54 5PX 0.00266 0.00000 0.01404 0.00207 0.00314 55 5PY -0.00212 0.00000 -0.01346 -0.01802 -0.05665 56 5PZ 0.00000 0.00769 0.00000 0.00000 0.00000 57 6D 0 0.97429 0.00000 0.01505 0.57599 0.00450 58 6D+1 0.00000 -0.03618 0.00000 0.00000 0.00000 59 6D-1 0.00000 1.12683 0.00000 0.00000 0.00000 60 6D+2 -0.55970 0.00000 -0.08231 0.99647 0.00795 61 6D-2 -0.05402 0.00000 1.12427 0.06495 0.00050 62 7D 0 -0.45003 0.00000 -0.00722 -0.36937 -0.01292 63 7D+1 0.00000 0.01726 0.00000 0.00000 0.00000 64 7D-1 0.00000 -0.53803 0.00000 0.00000 0.00000 65 7D+2 0.25873 0.00000 0.03928 -0.63909 -0.02272 66 7D-2 0.02498 0.00000 -0.53849 -0.04134 -0.00137 66 V Eigenvalues -- 67.10275 1 1 O 1S -0.00355 2 2S 0.00489 3 2PX 0.00065 4 2PY 0.00252 5 2PZ 0.00000 6 3S -0.00788 7 3PX -0.00232 8 3PY -0.01148 9 3PZ 0.00000 10 4S 0.01599 11 4PX -0.01390 12 4PY 0.02009 13 4PZ 0.00000 14 5S -0.05364 15 5PX -0.00014 16 5PY -0.01188 17 5PZ 0.00000 18 6D 0 0.00314 19 6D+1 0.00000 20 6D-1 0.00000 21 6D+2 0.00299 22 6D-2 0.00024 23 7D 0 -0.00673 24 7D+1 0.00000 25 7D-1 0.00000 26 7D+2 -0.00020 27 7D-2 -0.00128 28 2 H 1S 0.01113 29 2S -0.08666 30 3S 0.19339 31 4PX 0.00354 32 4PY -0.03372 33 4PZ 0.00000 34 3 H 1S 0.00006 35 2S -0.02364 36 3S 0.00721 37 4PX -0.00415 38 4PY -0.00334 39 4PZ 0.00000 40 4 F 1S -2.32592 41 2S 2.39634 42 2PX 0.00010 43 2PY -0.00354 44 2PZ 0.00000 45 3S -0.22301 46 3PX -0.00040 47 3PY 0.01508 48 3PZ 0.00000 49 4S 0.26622 50 4PX 0.00137 51 4PY -0.05688 52 4PZ 0.00000 53 5S -0.19880 54 5PX -0.00177 55 5PY 0.07730 56 5PZ 0.00000 57 6D 0 0.00306 58 6D+1 0.00000 59 6D-1 0.00000 60 6D+2 0.00531 61 6D-2 0.00029 62 7D 0 -0.00914 63 7D+1 0.00000 64 7D-1 0.00000 65 7D+2 -0.01585 66 7D-2 -0.00088 Density Matrix: 1 2 3 4 5 1 1 O 1S 0.63877 2 2S 0.56747 0.52069 3 2PX -0.00860 -0.01352 0.12460 4 2PY 0.00355 0.00563 -0.01167 0.14342 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.16984 6 3S -0.12981 -0.21896 0.03972 -0.01704 -0.00000 7 3PX -0.01031 -0.01695 0.17731 -0.01696 0.00000 8 3PY 0.00444 0.00716 -0.01656 0.20555 -0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.24607 10 4S -0.12289 -0.19184 0.09694 -0.02878 -0.00000 11 4PX -0.01317 -0.02143 0.12402 -0.02325 0.00000 12 4PY 0.00411 0.00816 -0.02385 0.17036 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.23001 14 5S -0.01460 -0.02425 0.04237 0.01826 -0.00000 15 5PX -0.00480 -0.00723 0.02049 -0.01530 0.00000 16 5PY 0.00180 0.00348 -0.02235 0.06733 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.09200 18 6D 0 0.00033 0.00065 0.00218 -0.00114 0.00000 19 6D+1 0.00000 0.00000 0.00000 -0.00000 -0.00188 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00078 21 6D+2 -0.00009 -0.00012 -0.00372 -0.00271 -0.00000 22 6D-2 -0.00028 -0.00048 -0.00018 -0.00167 0.00000 23 7D 0 0.00089 0.00142 0.00271 -0.00230 0.00000 24 7D+1 0.00000 0.00000 -0.00000 -0.00000 -0.01010 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00564 26 7D+2 0.00043 0.00038 -0.00659 -0.00372 -0.00000 27 7D-2 -0.00109 -0.00189 0.00537 -0.00888 0.00000 28 2 H 1S -0.01222 -0.01944 0.00425 0.07558 -0.00000 29 2S -0.00323 -0.00632 -0.00106 0.08869 0.00000 30 3S 0.01779 0.02386 0.01731 -0.02914 -0.00000 31 4PX -0.00075 -0.00116 0.00765 -0.00295 0.00000 32 4PY 0.00664 0.01011 -0.00049 -0.02297 0.00000 33 4PZ 0.00000 0.00000 0.00000 0.00000 0.01137 34 3 H 1S -0.01474 -0.02316 -0.09100 -0.01766 0.00000 35 2S -0.00470 -0.00694 -0.12727 -0.01919 0.00000 36 3S 0.00595 0.01115 -0.06834 -0.01482 0.00000 37 4PX -0.00581 -0.00840 -0.01366 -0.00465 0.00000 38 4PY -0.00018 -0.00019 -0.00625 0.01302 0.00000 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.01817 40 4 F 1S -0.00068 -0.00111 -0.00001 0.00535 0.00000 41 2S -0.00114 -0.00182 -0.00000 0.00887 0.00000 42 2PX 0.00060 0.00098 -0.00562 0.00061 -0.00000 43 2PY -0.00693 -0.01132 -0.00049 0.03283 0.00000 44 2PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00833 45 3S 0.00395 0.00615 -0.00017 -0.02964 0.00000 46 3PX 0.00084 0.00136 -0.00777 0.00054 -0.00000 47 3PY -0.01014 -0.01641 -0.00068 0.04699 0.00000 48 3PZ -0.00000 -0.00000 -0.00000 0.00000 -0.01164 49 4S 0.00216 0.00364 0.00120 -0.02998 -0.00000 50 4PX 0.00085 0.00138 -0.00795 0.00207 -0.00000 51 4PY -0.00655 -0.01154 -0.00117 0.04306 0.00000 52 4PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.01128 53 5S -0.00850 -0.01110 -0.00334 -0.00334 0.00000 54 5PX -0.00007 -0.00007 -0.00228 -0.00223 -0.00000 55 5PY 0.00006 -0.00099 0.00048 0.02735 0.00000 56 5PZ 0.00000 0.00000 -0.00000 0.00000 -0.00644 57 6D 0 -0.00011 -0.00013 0.00002 -0.00003 -0.00000 58 6D+1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 59 6D-1 0.00000 0.00000 -0.00000 -0.00000 -0.00011 60 6D+2 -0.00019 -0.00023 0.00003 -0.00005 -0.00000 61 6D-2 -0.00001 -0.00001 -0.00006 0.00003 -0.00000 62 7D 0 0.00057 0.00074 -0.00012 -0.00167 0.00000 63 7D+1 0.00000 0.00000 -0.00000 -0.00000 -0.00001 64 7D-1 -0.00000 -0.00000 -0.00000 0.00000 -0.00073 65 7D+2 0.00100 0.00129 -0.00027 -0.00288 0.00000 66 7D-2 0.00014 0.00021 -0.00035 -0.00007 -0.00000 6 7 8 9 10 6 3S 0.67450 7 3PX 0.05250 0.25235 8 3PY -0.02229 -0.02406 0.29472 9 3PZ -0.00000 0.00000 0.00000 0.35650 10 4S 0.54296 0.13475 -0.03976 -0.00000 0.47407 11 4PX 0.06476 0.17637 -0.03311 0.00000 0.11674 12 4PY -0.03010 -0.03432 0.24416 -0.00000 -0.04679 13 4PZ -0.00000 0.00000 0.00000 0.33324 -0.00000 14 5S 0.07383 0.05988 0.02620 -0.00000 0.07822 15 5PX 0.01970 0.02911 -0.02176 0.00000 0.02679 16 5PY -0.01220 -0.03207 0.09606 0.00000 -0.02418 17 5PZ -0.00000 0.00000 0.00000 0.13329 -0.00000 18 6D 0 -0.00226 0.00312 -0.00166 0.00000 -0.00047 19 6D+1 -0.00000 0.00000 -0.00000 -0.00273 -0.00000 20 6D-1 -0.00000 0.00000 0.00000 0.00113 -0.00000 21 6D+2 0.00026 -0.00530 -0.00390 -0.00000 -0.00149 22 6D-2 0.00151 -0.00026 -0.00238 0.00000 0.00118 23 7D 0 -0.00394 0.00387 -0.00343 0.00000 -0.00113 24 7D+1 -0.00000 -0.00000 -0.00000 -0.01464 -0.00000 25 7D-1 -0.00000 0.00000 0.00000 0.00817 -0.00000 26 7D+2 0.00011 -0.00943 -0.00554 -0.00000 -0.00255 27 7D-2 0.00610 0.00764 -0.01270 0.00000 0.00810 28 2 H 1S 0.05445 0.00577 0.10976 -0.00000 0.03543 29 2S 0.02049 -0.00161 0.12832 0.00000 0.00488 30 3S -0.05362 0.02504 -0.04179 -0.00000 -0.02965 31 4PX 0.00337 0.01087 -0.00421 0.00000 0.00689 32 4PY -0.02806 -0.00034 -0.03256 0.00000 -0.02173 33 4PZ -0.00000 0.00000 0.00000 0.01647 -0.00000 34 3 H 1S 0.06505 -0.12999 -0.02510 0.00000 0.00351 35 2S 0.01710 -0.18138 -0.02752 0.00000 -0.05237 36 3S -0.03886 -0.09701 -0.02097 0.00000 -0.06632 37 4PX 0.02128 -0.01958 -0.00660 0.00000 0.00957 38 4PY 0.00010 -0.00895 0.01864 0.00000 -0.00400 39 4PZ -0.00000 0.00000 0.00000 0.02632 -0.00000 40 4 F 1S 0.00365 -0.00012 0.00694 0.00000 -0.00012 41 2S 0.00590 -0.00021 0.01141 0.00000 0.00015 42 2PX -0.00294 -0.00828 0.00139 -0.00000 -0.00504 43 2PY 0.03775 -0.00198 0.04351 0.00000 0.04112 44 2PZ 0.00000 -0.00000 0.00000 -0.01206 0.00000 45 3S -0.01891 0.00050 -0.03822 -0.00000 -0.00236 46 3PX -0.00410 -0.01145 0.00151 -0.00000 -0.00697 47 3PY 0.05411 -0.00281 0.06227 0.00000 0.05888 48 3PZ 0.00000 -0.00000 0.00000 -0.01685 0.00000 49 4S -0.01264 0.00234 -0.03940 -0.00000 0.00076 50 4PX -0.00419 -0.01168 0.00361 -0.00000 -0.00725 51 4PY 0.04227 -0.00328 0.05710 0.00000 0.04743 52 4PZ 0.00000 -0.00000 -0.00000 -0.01633 0.00000 53 5S 0.02374 -0.00486 -0.00462 0.00000 0.01667 54 5PX 0.00001 -0.00339 -0.00293 -0.00000 -0.00095 55 5PY 0.00834 0.00011 0.03763 0.00000 0.01196 56 5PZ 0.00000 -0.00000 0.00000 -0.00933 0.00000 57 6D 0 0.00025 0.00002 -0.00005 -0.00000 0.00023 58 6D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 59 6D-1 -0.00000 -0.00000 -0.00000 -0.00016 -0.00000 60 6D+2 0.00044 0.00004 -0.00009 -0.00000 0.00040 61 6D-2 0.00002 -0.00009 0.00004 -0.00000 -0.00002 62 7D 0 -0.00149 -0.00017 -0.00247 0.00000 -0.00090 63 7D+1 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 64 7D-1 0.00000 -0.00000 0.00000 -0.00106 0.00000 65 7D+2 -0.00261 -0.00039 -0.00428 0.00000 -0.00161 66 7D-2 -0.00057 -0.00049 -0.00012 -0.00000 -0.00062 11 12 13 14 15 11 4PX 0.12531 12 4PY -0.03775 0.20335 13 4PZ 0.00000 0.00000 0.31153 14 5S 0.04305 0.01746 -0.00000 0.02968 15 5PX 0.02174 -0.01989 0.00000 0.00331 0.00611 16 5PY -0.02742 0.08143 0.00000 0.00431 -0.01066 17 5PZ 0.00000 0.00000 0.12451 -0.00000 0.00000 18 6D 0 0.00214 -0.00149 0.00000 0.00033 0.00038 19 6D+1 0.00000 -0.00000 -0.00255 0.00000 -0.00000 20 6D-1 0.00000 0.00000 0.00105 0.00000 0.00000 21 6D+2 -0.00341 -0.00290 -0.00000 -0.00162 -0.00032 22 6D-2 0.00001 -0.00197 0.00000 -0.00024 0.00018 23 7D 0 0.00270 -0.00289 0.00000 0.00027 0.00047 24 7D+1 -0.00000 -0.00000 -0.01368 0.00000 -0.00000 25 7D-1 0.00000 0.00000 0.00763 -0.00000 0.00000 26 7D+2 -0.00611 -0.00389 -0.00000 -0.00251 -0.00079 27 7D-2 0.00615 -0.01096 0.00000 0.00072 0.00180 28 2 H 1S 0.00004 0.08826 0.00000 0.01744 -0.00438 29 2S -0.00734 0.10413 0.00000 0.01506 -0.00698 30 3S 0.01687 -0.03480 -0.00000 -0.00894 0.00621 31 4PX 0.00774 -0.00411 0.00000 0.00108 0.00205 32 4PY 0.00023 -0.02675 -0.00000 -0.00723 0.00188 33 4PZ 0.00000 0.00000 0.01529 -0.00000 0.00000 34 3 H 1S -0.08510 -0.01445 0.00000 -0.02645 -0.01080 35 2S -0.12215 -0.01298 0.00000 -0.04321 -0.01688 36 3S -0.06722 -0.01191 0.00000 -0.03167 -0.00792 37 4PX -0.01220 -0.00465 0.00000 -0.00321 -0.00123 38 4PY -0.00710 0.01586 0.00000 0.00041 -0.00227 39 4PZ 0.00000 0.00000 0.02460 0.00000 0.00000 40 4 F 1S 0.00029 0.00401 -0.00000 0.00411 -0.00022 41 2S 0.00025 0.00709 -0.00000 0.00581 -0.00039 42 2PX -0.00788 0.00104 -0.00000 -0.03475 0.01413 43 2PY -0.00134 0.03961 0.00000 0.01193 -0.00525 44 2PZ -0.00000 0.00000 -0.01407 0.00000 -0.00000 45 3S 0.00005 -0.02606 -0.00000 -0.01490 0.00139 46 3PX -0.01096 0.00107 -0.00000 -0.04942 0.02017 47 3PY -0.00189 0.05667 0.00000 0.01712 -0.00752 48 3PZ -0.00000 0.00000 -0.01973 0.00000 -0.00000 49 4S 0.00188 -0.02834 -0.00000 -0.01272 0.00214 50 4PX -0.01091 0.00291 -0.00000 -0.04409 0.01763 51 4PY -0.00253 0.05190 0.00000 0.01479 -0.00699 52 4PZ -0.00000 -0.00000 -0.01881 0.00000 -0.00000 53 5S -0.00204 -0.00386 0.00000 0.00200 -0.00041 54 5PX -0.00322 -0.00255 -0.00000 -0.01813 0.00771 55 5PY -0.00130 0.03298 0.00000 0.00601 -0.00336 56 5PZ -0.00000 0.00000 -0.01017 0.00000 -0.00000 57 6D 0 0.00003 -0.00004 -0.00000 0.00003 0.00000 58 6D+1 0.00000 -0.00000 0.00000 0.00000 0.00000 59 6D-1 -0.00000 -0.00000 -0.00015 -0.00000 -0.00000 60 6D+2 0.00005 -0.00007 -0.00000 0.00006 0.00001 61 6D-2 -0.00006 0.00004 -0.00000 0.00001 -0.00002 62 7D 0 -0.00003 -0.00195 -0.00000 -0.00037 0.00006 63 7D+1 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 64 7D-1 -0.00000 0.00000 -0.00093 -0.00000 -0.00000 65 7D+2 -0.00012 -0.00337 -0.00000 -0.00065 0.00009 66 7D-2 -0.00031 -0.00005 -0.00000 0.00055 -0.00039 16 17 18 19 20 16 5PY 0.03594 17 5PZ 0.00000 0.05001 18 6D 0 -0.00077 0.00000 0.00006 19 6D+1 -0.00000 -0.00102 0.00000 0.00002 20 6D-1 0.00000 0.00043 0.00000 -0.00001 0.00000 21 6D+2 -0.00063 -0.00000 -0.00005 -0.00000 -0.00000 22 6D-2 -0.00076 0.00000 0.00000 -0.00000 -0.00000 23 7D 0 -0.00096 0.00000 0.00010 0.00000 0.00000 24 7D+1 -0.00000 -0.00548 0.00000 0.00011 -0.00005 25 7D-1 0.00000 0.00309 0.00000 -0.00006 0.00003 26 7D+2 0.00001 -0.00000 -0.00007 -0.00000 -0.00000 27 7D-2 -0.00485 0.00000 0.00013 0.00000 -0.00000 28 2 H 1S 0.02900 0.00000 -0.00086 -0.00000 0.00000 29 2S 0.03552 0.00000 -0.00090 -0.00000 0.00000 30 3S -0.01629 -0.00000 0.00078 0.00000 -0.00000 31 4PX -0.00260 0.00000 0.00014 0.00000 0.00000 32 4PY -0.01231 -0.00000 0.00023 0.00000 -0.00000 33 4PZ 0.00000 0.00637 0.00000 -0.00013 0.00006 34 3 H 1S 0.00427 0.00000 -0.00185 -0.00000 -0.00000 35 2S 0.00861 0.00000 -0.00228 -0.00000 -0.00000 36 3S 0.00012 0.00000 -0.00103 -0.00000 -0.00000 37 4PX -0.00029 0.00000 -0.00032 -0.00000 0.00000 38 4PY 0.00697 0.00000 -0.00020 -0.00000 0.00000 39 4PZ 0.00000 0.00984 0.00000 -0.00020 0.00008 40 4 F 1S 0.00301 0.00000 -0.00012 -0.00000 0.00000 41 2S 0.00475 0.00000 -0.00015 -0.00000 0.00000 42 2PX -0.00619 -0.00000 -0.00017 -0.00000 0.00000 43 2PY 0.03221 0.00000 0.00010 0.00000 0.00000 44 2PZ 0.00000 0.00114 -0.00000 0.00012 0.00015 45 3S -0.01460 -0.00000 0.00035 0.00000 -0.00000 46 3PX -0.00901 -0.00000 -0.00024 -0.00000 0.00000 47 3PY 0.04607 0.00000 0.00015 0.00000 0.00000 48 3PZ 0.00000 0.00175 -0.00000 0.00016 0.00022 49 4S -0.01536 -0.00000 0.00032 0.00000 -0.00000 50 4PX -0.00711 -0.00000 -0.00024 -0.00000 0.00000 51 4PY 0.04178 0.00000 0.00014 0.00000 0.00000 52 4PZ 0.00000 0.00105 -0.00000 0.00016 0.00019 53 5S -0.00109 0.00000 -0.00015 -0.00000 -0.00000 54 5PX -0.00450 -0.00000 -0.00007 -0.00000 0.00000 55 5PY 0.02038 0.00000 0.00002 0.00000 0.00000 56 5PZ 0.00000 -0.00055 -0.00000 0.00008 0.00007 57 6D 0 0.00002 -0.00000 0.00000 -0.00000 -0.00000 58 6D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 59 6D-1 -0.00000 -0.00006 -0.00000 0.00000 -0.00000 60 6D+2 0.00002 -0.00000 0.00000 -0.00000 -0.00000 61 6D-2 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 62 7D 0 -0.00044 -0.00000 0.00003 0.00000 -0.00000 63 7D+1 -0.00000 -0.00001 0.00000 0.00000 -0.00000 64 7D-1 -0.00000 -0.00052 -0.00000 0.00001 -0.00001 65 7D+2 -0.00076 -0.00000 0.00004 0.00000 -0.00000 66 7D-2 0.00018 -0.00000 -0.00000 0.00000 -0.00000 21 22 23 24 25 21 6D+2 0.00018 22 6D-2 0.00004 0.00002 23 7D 0 -0.00002 0.00001 0.00026 24 7D+1 -0.00000 -0.00000 -0.00000 0.00060 25 7D-1 -0.00000 -0.00000 0.00000 -0.00034 0.00019 26 7D+2 0.00034 0.00006 0.00014 0.00000 -0.00000 27 7D-2 0.00002 0.00010 0.00020 -0.00000 -0.00000 28 2 H 1S -0.00193 -0.00075 -0.00289 -0.00000 0.00000 29 2S -0.00211 -0.00096 -0.00289 -0.00000 0.00000 30 3S -0.00000 0.00020 0.00124 0.00000 -0.00000 31 4PX -0.00017 0.00003 0.00021 -0.00000 0.00000 32 4PY 0.00036 0.00022 0.00003 0.00000 -0.00000 33 4PZ -0.00000 0.00000 0.00000 -0.00068 0.00041 34 3 H 1S 0.00343 0.00064 -0.00235 -0.00000 0.00000 35 2S 0.00457 0.00067 -0.00273 -0.00000 0.00000 36 3S 0.00237 0.00034 -0.00150 -0.00000 0.00000 37 4PX 0.00058 0.00014 -0.00042 -0.00000 0.00000 38 4PY -0.00007 -0.00013 -0.00031 -0.00000 0.00000 39 4PZ -0.00000 0.00000 0.00000 -0.00108 0.00060 40 4 F 1S -0.00015 -0.00006 0.00073 0.00000 0.00000 41 2S -0.00021 -0.00010 0.00106 0.00000 0.00000 42 2PX 0.00018 0.00026 -0.00016 0.00000 0.00000 43 2PY 0.00033 -0.00038 0.00370 0.00000 0.00000 44 2PZ 0.00000 0.00000 -0.00000 0.00037 0.00069 45 3S 0.00057 0.00032 -0.00257 -0.00000 -0.00000 46 3PX 0.00026 0.00038 -0.00022 0.00000 0.00000 47 3PY 0.00047 -0.00055 0.00530 0.00000 0.00000 48 3PZ 0.00000 0.00000 -0.00000 0.00051 0.00099 49 4S 0.00052 0.00033 -0.00212 -0.00000 -0.00000 50 4PX 0.00023 0.00032 -0.00022 0.00000 0.00000 51 4PY 0.00041 -0.00051 0.00480 0.00000 0.00000 52 4PZ 0.00000 0.00000 -0.00000 0.00051 0.00085 53 5S 0.00020 0.00009 -0.00033 -0.00000 -0.00000 54 5PX 0.00013 0.00017 -0.00004 0.00000 0.00000 55 5PY -0.00014 -0.00034 0.00158 0.00000 0.00000 56 5PZ 0.00000 0.00000 -0.00000 0.00032 0.00029 57 6D 0 0.00000 0.00000 0.00001 0.00000 -0.00000 58 6D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 59 6D-1 0.00000 -0.00000 -0.00000 0.00001 -0.00000 60 6D+2 0.00000 0.00000 0.00001 0.00000 -0.00000 61 6D-2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 62 7D 0 0.00005 0.00002 0.00013 0.00000 -0.00000 63 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00000 64 7D-1 0.00000 -0.00000 -0.00000 0.00005 -0.00005 65 7D+2 0.00009 0.00003 0.00021 0.00000 -0.00000 66 7D-2 0.00001 -0.00001 0.00000 0.00000 -0.00000 26 27 28 29 30 26 7D+2 0.00088 27 7D-2 -0.00003 0.00075 28 2 H 1S -0.00481 -0.00387 0.06133 29 2S -0.00492 -0.00501 0.06495 0.07255 30 3S -0.00023 0.00213 -0.02021 -0.02194 0.01873 31 4PX -0.00031 0.00049 -0.00099 -0.00158 0.00242 32 4PY -0.00024 0.00120 -0.00965 -0.01049 0.00731 33 4PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 34 3 H 1S 0.00577 -0.00188 -0.00816 -0.01091 -0.01620 35 2S 0.00785 -0.00335 -0.01604 -0.01585 -0.01673 36 3S 0.00341 -0.00170 -0.01023 -0.00811 -0.00194 37 4PX 0.00094 -0.00010 -0.00116 -0.00230 -0.00313 38 4PY 0.00000 -0.00099 0.00645 0.00768 -0.00379 39 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 40 4 F 1S 0.00094 -0.00029 -0.00126 0.00721 -0.01285 41 2S 0.00146 -0.00049 -0.00172 0.01037 -0.01752 42 2PX 0.00013 0.00051 0.00165 0.00131 0.02451 43 2PY 0.00683 -0.00200 -0.02768 -0.02968 -0.00389 44 2PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 45 3S -0.00392 0.00168 0.00172 -0.02886 0.04156 46 3PX 0.00017 0.00075 0.00222 0.00170 0.03497 47 3PY 0.00977 -0.00285 -0.03954 -0.04233 -0.00568 48 3PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 49 4S -0.00330 0.00179 0.00002 -0.02526 0.03478 50 4PX 0.00018 0.00054 0.00263 0.00235 0.03069 51 4PY 0.00880 -0.00267 -0.03574 -0.03749 -0.00517 52 4PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 53 5S 0.00014 0.00017 0.00137 -0.00013 -0.00314 54 5PX 0.00010 0.00045 -0.00029 -0.00074 0.01318 55 5PY 0.00268 -0.00164 -0.00698 -0.00733 -0.00171 56 5PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 57 6D 0 0.00001 0.00000 -0.00008 -0.00009 -0.00001 58 6D+1 0.00000 0.00000 -0.00000 -0.00000 -0.00000 59 6D-1 0.00000 -0.00000 0.00000 0.00000 0.00000 60 6D+2 0.00003 0.00001 -0.00014 -0.00017 -0.00002 61 6D-2 0.00000 -0.00000 0.00000 0.00001 -0.00004 62 7D 0 0.00021 0.00008 -0.00199 -0.00200 0.00045 63 7D+1 0.00000 0.00000 -0.00000 -0.00000 0.00000 64 7D-1 0.00000 -0.00000 0.00000 0.00000 0.00000 65 7D+2 0.00036 0.00014 -0.00343 -0.00345 0.00076 66 7D-2 0.00003 -0.00003 -0.00017 -0.00012 -0.00055 31 32 33 34 35 31 4PX 0.00078 32 4PY 0.00026 0.00706 33 4PZ 0.00000 -0.00000 0.00102 34 3 H 1S -0.00508 0.00061 0.00000 0.08402 35 2S -0.00720 0.00297 0.00000 0.10628 0.14138 36 3S -0.00330 0.00636 0.00000 0.05139 0.07301 37 4PX -0.00072 -0.00007 0.00000 0.01456 0.01734 38 4PY -0.00063 -0.00224 0.00000 0.00272 0.00393 39 4PZ 0.00000 -0.00000 0.00122 -0.00000 -0.00000 40 4 F 1S -0.00017 -0.00310 0.00000 -0.00049 0.00031 41 2S -0.00023 -0.00547 0.00000 -0.00080 0.00008 42 2PX 0.00680 0.00090 0.00000 0.00414 0.00728 43 2PY 0.00020 -0.02400 -0.00000 -0.00186 -0.00324 44 2PZ 0.00000 -0.00000 0.00640 -0.00000 -0.00000 45 3S 0.00053 0.01802 -0.00000 0.00274 0.00174 46 3PX 0.00969 0.00134 0.00000 0.00577 0.01019 47 3PY 0.00028 -0.03434 -0.00000 -0.00266 -0.00464 48 3PZ 0.00000 -0.00000 0.00912 -0.00000 -0.00000 49 4S 0.00064 0.01594 -0.00000 0.00262 0.00148 50 4PX 0.00854 0.00092 0.00000 0.00561 0.00980 51 4PY 0.00021 -0.03079 -0.00000 -0.00297 -0.00424 52 4PZ 0.00000 -0.00000 0.00805 -0.00000 -0.00000 53 5S -0.00047 -0.00006 0.00000 0.00655 0.00615 54 5PX 0.00361 0.00084 0.00000 0.00230 0.00377 55 5PY 0.00010 -0.01254 -0.00000 -0.00478 -0.00563 56 5PZ 0.00000 -0.00000 0.00318 -0.00000 -0.00000 57 6D 0 0.00000 -0.00004 -0.00000 0.00002 0.00001 58 6D+1 0.00000 -0.00000 0.00000 0.00000 0.00000 59 6D-1 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 60 6D+2 0.00000 -0.00006 -0.00000 0.00004 0.00002 61 6D-2 -0.00001 -0.00001 -0.00000 0.00005 0.00006 62 7D 0 0.00003 -0.00000 -0.00000 0.00014 0.00037 63 7D+1 0.00000 -0.00000 -0.00000 0.00000 0.00000 64 7D-1 -0.00000 0.00000 -0.00020 -0.00000 -0.00000 65 7D+2 0.00004 0.00001 -0.00000 0.00029 0.00070 66 7D-2 -0.00018 0.00001 -0.00000 0.00021 0.00031 36 37 38 39 40 36 3S 0.04446 37 4PX 0.00771 0.00271 38 4PY 0.00126 0.00029 0.00143 39 4PZ -0.00000 0.00000 -0.00000 0.00194 40 4 F 1S -0.00091 -0.00007 0.00070 0.00000 0.63280 41 2S -0.00140 -0.00017 0.00109 0.00000 0.57011 42 2PX 0.02009 0.00051 -0.00122 -0.00000 0.00000 43 2PY -0.02270 -0.00033 0.00390 0.00000 -0.00178 44 2PZ -0.00000 -0.00000 0.00000 -0.00091 -0.00000 45 3S 0.00408 0.00075 -0.00333 -0.00000 -0.14497 46 3PX 0.02852 0.00072 -0.00178 -0.00000 -0.00002 47 3PY -0.03247 -0.00047 0.00558 0.00000 -0.00220 48 3PZ -0.00000 -0.00000 0.00000 -0.00127 -0.00000 49 4S 0.00409 0.00078 -0.00330 -0.00000 -0.13436 50 4PX 0.02569 0.00069 -0.00140 -0.00000 0.00007 51 4PY -0.02872 -0.00064 0.00508 0.00000 0.00133 52 4PZ -0.00000 -0.00000 0.00000 -0.00123 -0.00000 53 5S 0.00126 0.00148 0.00002 -0.00000 0.00350 54 5PX 0.01046 0.00034 -0.00088 -0.00000 0.00004 55 5PY -0.01235 -0.00106 0.00276 0.00000 -0.00653 56 5PZ -0.00000 -0.00000 0.00000 -0.00070 -0.00000 57 6D 0 -0.00004 0.00001 -0.00000 -0.00000 -0.00004 58 6D+1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 59 6D-1 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 60 6D+2 -0.00007 0.00001 -0.00000 -0.00000 -0.00007 61 6D-2 0.00001 0.00001 0.00001 -0.00000 0.00000 62 7D 0 0.00007 0.00001 -0.00013 -0.00000 0.00063 63 7D+1 0.00000 0.00000 -0.00000 -0.00000 0.00000 64 7D-1 0.00000 -0.00000 -0.00000 -0.00008 -0.00000 65 7D+2 0.00014 0.00002 -0.00022 -0.00000 0.00102 66 7D-2 -0.00016 0.00003 0.00004 -0.00000 0.00004 41 42 43 44 45 41 2S 0.53142 42 2PX 0.00001 0.18674 43 2PY -0.00289 0.00049 0.17754 44 2PZ -0.00000 0.00000 0.00000 0.18748 45 3S -0.24434 -0.00013 0.01061 0.00000 0.76018 46 3PX -0.00003 0.26570 0.00051 0.00000 -0.00003 47 3PY -0.00355 0.00058 0.25367 -0.00000 0.01339 48 3PZ -0.00000 0.00000 0.00000 0.26675 0.00000 49 4S -0.21207 0.00127 0.00179 -0.00000 0.61258 50 4PX 0.00013 0.23647 0.00112 0.00000 -0.00061 51 4PY 0.00115 0.00080 0.22688 -0.00000 0.00266 52 4PZ -0.00000 0.00000 0.00000 0.23733 0.00000 53 5S 0.00201 -0.00863 -0.00296 0.00000 0.00640 54 5PX 0.00004 0.09705 -0.00052 0.00000 -0.00003 55 5PY -0.00928 0.00410 0.08691 -0.00000 0.02396 56 5PZ -0.00000 0.00000 0.00000 0.09738 0.00000 57 6D 0 -0.00002 -0.00002 0.00029 -0.00000 -0.00006 58 6D+1 -0.00000 -0.00000 0.00000 0.00001 -0.00000 59 6D-1 0.00000 -0.00000 -0.00000 -0.00014 0.00000 60 6D+2 -0.00004 -0.00002 0.00051 0.00000 -0.00011 61 6D-2 0.00000 -0.00015 0.00003 -0.00000 -0.00002 62 7D 0 0.00088 0.00004 0.00243 -0.00000 -0.00210 63 7D+1 0.00000 -0.00000 0.00000 -0.00007 -0.00000 64 7D-1 -0.00000 -0.00000 -0.00000 -0.00406 0.00000 65 7D+2 0.00142 -0.00007 0.00414 -0.00000 -0.00332 66 7D-2 0.00006 -0.00415 -0.00003 -0.00000 -0.00013 46 47 48 49 50 46 3PX 0.37804 47 3PY 0.00056 0.36244 48 3PZ 0.00000 0.00000 0.37953 49 4S 0.00195 0.00114 -0.00000 0.49461 50 4PX 0.33645 0.00145 0.00000 0.00119 0.29946 51 4PY 0.00090 0.32418 -0.00000 -0.00660 0.00167 52 4PZ 0.00000 0.00000 0.33768 -0.00000 0.00000 53 5S -0.01228 -0.00423 0.00000 0.00525 -0.01095 54 5PX 0.13809 -0.00081 0.00000 0.00082 0.12287 55 5PY 0.00573 0.12413 -0.00000 0.01565 0.00553 56 5PZ 0.00000 0.00000 0.13855 -0.00000 0.00000 57 6D 0 -0.00003 0.00042 -0.00000 -0.00006 -0.00002 58 6D+1 -0.00000 0.00000 0.00001 -0.00000 -0.00000 59 6D-1 -0.00000 -0.00000 -0.00020 0.00000 -0.00000 60 6D+2 -0.00002 0.00073 0.00000 -0.00010 -0.00002 61 6D-2 -0.00021 0.00005 -0.00000 -0.00002 -0.00018 62 7D 0 0.00006 0.00348 -0.00000 -0.00173 0.00004 63 7D+1 -0.00000 0.00000 -0.00010 -0.00000 -0.00000 64 7D-1 -0.00000 -0.00000 -0.00577 0.00000 -0.00000 65 7D+2 -0.00010 0.00592 -0.00000 -0.00274 -0.00011 66 7D-2 -0.00590 -0.00004 -0.00000 -0.00014 -0.00525 51 52 53 54 55 51 4PY 0.29015 52 4PZ 0.00000 0.30045 53 5S -0.00410 0.00000 0.00170 54 5PX -0.00060 0.00000 -0.00440 0.05048 55 5PY 0.11091 -0.00000 -0.00207 0.00153 0.04429 56 5PZ 0.00000 0.12328 0.00000 0.00000 0.00000 57 6D 0 0.00037 -0.00000 0.00000 -0.00001 0.00013 58 6D+1 0.00000 0.00001 0.00000 -0.00000 0.00000 59 6D-1 -0.00000 -0.00018 -0.00000 -0.00000 -0.00000 60 6D+2 0.00065 0.00000 0.00000 -0.00001 0.00023 61 6D-2 0.00004 -0.00000 0.00001 -0.00008 0.00001 62 7D 0 0.00316 -0.00000 -0.00010 0.00004 0.00097 63 7D+1 0.00000 -0.00009 -0.00000 -0.00000 0.00000 64 7D-1 -0.00000 -0.00513 -0.00000 -0.00000 -0.00000 65 7D+2 0.00536 -0.00000 -0.00017 0.00000 0.00164 66 7D-2 -0.00003 -0.00000 0.00019 -0.00216 -0.00011 56 57 58 59 60 56 5PZ 0.05061 57 6D 0 -0.00000 0.00000 58 6D+1 0.00000 0.00000 0.00000 59 6D-1 -0.00007 -0.00000 -0.00000 0.00000 60 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 61 6D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 62 7D 0 -0.00000 0.00000 0.00000 0.00000 0.00001 63 7D+1 -0.00004 0.00000 -0.00000 0.00000 0.00000 64 7D-1 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 65 7D+2 -0.00000 0.00001 0.00000 0.00000 0.00001 66 7D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 6D-2 0.00000 62 7D 0 0.00000 0.00009 63 7D+1 0.00000 0.00000 0.00000 64 7D-1 0.00000 -0.00000 0.00000 0.00009 65 7D+2 0.00000 0.00015 0.00000 -0.00000 0.00025 66 7D-2 0.00000 0.00000 0.00000 0.00000 0.00001 66 66 7D-2 0.00009 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 0.63877 2 2S 0.51184 0.52069 3 2PX 0.00000 0.00000 0.12460 4 2PY 0.00000 0.00000 -0.00000 0.14342 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.16984 6 3S -0.04576 -0.08791 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10851 -0.00000 0.00000 8 3PY 0.00000 0.00000 -0.00000 0.12580 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15059 10 4S -0.01941 -0.03267 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.02446 -0.00000 0.00000 12 4PY 0.00000 0.00000 -0.00000 0.03359 -0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.04536 14 5S -0.00105 -0.00185 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00116 -0.00000 0.00000 16 5PY 0.00000 0.00000 -0.00000 0.00381 -0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00520 18 6D 0 -0.00000 -0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.00000 -0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00000 -0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.00000 -0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 27 7D-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 28 2 H 1S -0.00008 -0.00011 0.00001 0.00335 -0.00000 29 2S -0.00017 -0.00036 -0.00000 0.00783 0.00000 30 3S 0.00098 0.00139 0.00002 -0.00089 -0.00000 31 4PX 0.00000 0.00000 0.00035 0.00003 0.00000 32 4PY -0.00043 -0.00069 0.00000 0.00413 0.00000 33 4PZ 0.00000 0.00000 0.00000 0.00000 0.00053 34 3 H 1S -0.00021 -0.00030 0.00678 0.00024 0.00000 35 2S -0.00032 -0.00049 0.01246 0.00034 0.00000 36 3S 0.00035 0.00070 0.00201 0.00008 0.00000 37 4PX -0.00056 -0.00086 0.00284 0.00024 0.00000 38 4PY -0.00000 -0.00000 0.00032 0.00083 0.00000 39 4PZ -0.00000 -0.00000 0.00000 0.00000 0.00133 40 4 F 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 41 2S 0.00000 -0.00000 0.00000 -0.00000 0.00000 42 2PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 43 2PY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 44 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 45 3S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 46 3PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 47 3PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 48 3PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 49 4S 0.00000 0.00000 0.00000 -0.00004 0.00000 50 4PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 51 4PY 0.00001 0.00001 0.00000 -0.00025 -0.00000 52 4PZ 0.00000 0.00000 -0.00000 0.00000 -0.00001 53 5S -0.00008 -0.00010 -0.00000 -0.00004 -0.00000 54 5PX 0.00000 0.00000 -0.00002 0.00000 -0.00000 55 5PY -0.00000 0.00003 -0.00000 -0.00077 -0.00000 56 5PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 57 6D 0 0.00000 -0.00000 -0.00000 0.00000 0.00000 58 6D+1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 59 6D-1 0.00000 -0.00000 0.00000 -0.00000 0.00000 60 6D+2 0.00000 -0.00000 -0.00000 0.00000 0.00000 61 6D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 62 7D 0 -0.00000 -0.00000 0.00000 0.00000 -0.00000 63 7D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 64 7D-1 -0.00000 -0.00000 0.00000 0.00000 0.00000 65 7D+2 -0.00000 -0.00000 0.00000 0.00000 -0.00000 66 7D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 6 7 8 9 10 6 3S 0.67450 7 3PX 0.00000 0.25235 8 3PY 0.00000 -0.00000 0.29472 9 3PZ 0.00000 0.00000 0.00000 0.35650 10 4S 0.40956 0.00000 0.00000 0.00000 0.47407 11 4PX 0.00000 0.11024 -0.00000 0.00000 0.00000 12 4PY 0.00000 -0.00000 0.15261 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.20829 0.00000 14 5S 0.03084 0.00000 0.00000 0.00000 0.06285 15 5PX 0.00000 0.00680 -0.00000 0.00000 0.00000 16 5PY 0.00000 -0.00000 0.02242 -0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.03111 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 -0.00000 0.00000 0.00000 0.00000 -0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 -0.00000 0.00000 0.00000 0.00000 -0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.00613 0.00006 0.02719 -0.00000 0.00944 29 2S 0.00643 -0.00002 0.04078 0.00000 0.00270 30 3S -0.01736 0.00012 -0.00528 -0.00000 -0.01895 31 4PX -0.00005 0.00203 0.00010 0.00000 -0.00009 32 4PY 0.01007 0.00001 0.01417 0.00000 0.00722 33 4PZ -0.00000 0.00000 0.00000 0.00309 -0.00000 34 3 H 1S 0.01084 0.04258 0.00150 0.00000 0.00110 35 2S 0.00643 0.06133 0.00170 0.00000 -0.03228 36 3S -0.01348 0.01167 0.00046 0.00000 -0.04478 37 4PX 0.00924 0.00810 0.00081 0.00000 0.00326 38 4PY 0.00001 0.00109 0.00434 0.00000 -0.00025 39 4PZ 0.00000 0.00000 0.00000 0.00672 0.00000 40 4 F 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 41 2S 0.00000 -0.00000 0.00000 -0.00000 0.00000 42 2PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 43 2PY -0.00000 0.00000 -0.00000 -0.00000 -0.00008 44 2PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 45 3S -0.00000 0.00000 -0.00000 0.00000 -0.00002 46 3PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 47 3PY -0.00000 0.00000 -0.00002 -0.00000 -0.00081 48 3PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 49 4S -0.00007 0.00000 -0.00047 0.00000 0.00004 50 4PX 0.00000 -0.00005 -0.00000 -0.00000 0.00000 51 4PY -0.00084 0.00000 -0.00237 -0.00000 -0.00518 52 4PZ -0.00000 -0.00000 0.00000 -0.00007 -0.00000 53 5S 0.00147 -0.00000 -0.00027 -0.00000 0.00288 54 5PX -0.00000 -0.00013 0.00000 -0.00000 0.00000 55 5PY -0.00140 -0.00000 -0.00447 -0.00000 -0.00441 56 5PZ -0.00000 -0.00000 -0.00000 -0.00036 -0.00000 57 6D 0 -0.00000 -0.00000 0.00000 0.00000 -0.00000 58 6D+1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 59 6D-1 -0.00000 0.00000 -0.00000 0.00000 0.00000 60 6D+2 -0.00000 -0.00000 0.00000 0.00000 -0.00000 61 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 62 7D 0 0.00000 0.00000 0.00000 -0.00000 0.00001 63 7D+1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 64 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 65 7D+2 0.00000 0.00000 0.00001 -0.00000 0.00003 66 7D-2 -0.00000 0.00000 -0.00000 0.00000 -0.00000 11 12 13 14 15 11 4PX 0.12531 12 4PY -0.00000 0.20335 13 4PZ 0.00000 0.00000 0.31153 14 5S 0.00000 0.00000 0.00000 0.02968 15 5PX 0.01510 -0.00000 0.00000 0.00000 0.00611 16 5PY -0.00000 0.05654 -0.00000 0.00000 -0.00000 17 5PZ 0.00000 0.00000 0.08645 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 -0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 -0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.00000 0.03970 0.00000 0.00417 -0.00004 29 2S -0.00018 0.06569 0.00000 0.00834 -0.00014 30 3S 0.00025 -0.01297 -0.00000 -0.00735 0.00013 31 4PX 0.00252 0.00008 0.00000 -0.00001 0.00043 32 4PY -0.00000 0.00475 -0.00000 0.00088 -0.00001 33 4PZ 0.00000 0.00000 0.00500 -0.00000 0.00000 34 3 H 1S 0.03991 0.00124 0.00000 -0.00671 0.00267 35 2S 0.07625 0.00148 0.00000 -0.02518 0.00812 36 3S 0.02352 0.00076 0.00000 -0.02698 0.00385 37 4PX 0.00100 0.00039 0.00000 -0.00037 -0.00014 38 4PY 0.00060 0.00574 0.00000 0.00001 0.00004 39 4PZ 0.00000 0.00000 0.00928 -0.00000 0.00000 40 4 F 1S 0.00000 0.00001 -0.00000 0.00004 -0.00000 41 2S 0.00000 0.00002 0.00000 0.00006 -0.00000 42 2PX -0.00001 -0.00000 -0.00000 0.00000 0.00010 43 2PY 0.00000 -0.00032 -0.00000 -0.00011 0.00000 44 2PZ -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 45 3S 0.00000 -0.00076 0.00000 -0.00098 0.00000 46 3PX -0.00006 -0.00000 -0.00000 0.00000 0.00067 47 3PY 0.00000 -0.00264 -0.00000 -0.00076 0.00000 48 3PZ -0.00000 -0.00000 -0.00012 -0.00000 -0.00000 49 4S 0.00000 -0.00348 0.00000 -0.00222 0.00000 50 4PX -0.00051 -0.00000 -0.00000 0.00000 0.00250 51 4PY 0.00000 -0.01236 -0.00000 -0.00282 0.00000 52 4PZ -0.00000 0.00000 -0.00088 -0.00000 -0.00000 53 5S -0.00000 -0.00092 -0.00000 0.00072 -0.00000 54 5PX -0.00051 0.00000 -0.00000 0.00000 0.00275 55 5PY 0.00000 -0.01165 -0.00000 -0.00288 0.00000 56 5PZ -0.00000 -0.00000 -0.00161 -0.00000 -0.00000 57 6D 0 -0.00000 0.00000 0.00000 -0.00000 -0.00000 58 6D+1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 59 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 60 6D+2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 61 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 62 7D 0 0.00000 0.00007 0.00000 0.00001 -0.00000 63 7D+1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 64 7D-1 0.00000 0.00000 0.00002 0.00000 0.00000 65 7D+2 0.00000 0.00020 0.00000 0.00002 -0.00000 66 7D-2 0.00001 -0.00000 0.00000 0.00000 0.00001 16 17 18 19 20 16 5PY 0.03594 17 5PZ 0.00000 0.05001 18 6D 0 0.00000 0.00000 0.00006 19 6D+1 0.00000 0.00000 0.00000 0.00002 20 6D-1 0.00000 0.00000 -0.00000 -0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 22 6D-2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 23 7D 0 0.00000 0.00000 0.00004 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00005 -0.00000 25 7D-1 0.00000 0.00000 -0.00000 -0.00000 0.00001 26 7D+2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 27 7D-2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 28 2 H 1S 0.00759 0.00000 0.00003 -0.00000 -0.00000 29 2S 0.01828 0.00000 0.00002 -0.00000 -0.00000 30 3S -0.00860 -0.00000 -0.00000 0.00000 0.00000 31 4PX 0.00001 0.00000 0.00000 -0.00000 0.00000 32 4PY -0.00099 -0.00000 0.00002 -0.00000 -0.00000 33 4PZ 0.00000 0.00132 -0.00000 -0.00000 0.00001 34 3 H 1S -0.00019 0.00000 0.00010 0.00000 0.00000 35 2S -0.00076 0.00000 0.00005 -0.00000 0.00000 36 3S -0.00001 0.00000 0.00000 -0.00000 0.00000 37 4PX 0.00001 0.00000 0.00002 -0.00000 -0.00000 38 4PY 0.00151 0.00000 0.00000 -0.00000 0.00000 39 4PZ 0.00000 0.00217 0.00000 0.00002 -0.00000 40 4 F 1S 0.00008 0.00000 0.00000 -0.00000 0.00000 41 2S 0.00013 -0.00000 -0.00000 0.00000 -0.00000 42 2PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 43 2PY -0.00058 -0.00000 0.00000 -0.00000 -0.00000 44 2PZ -0.00000 0.00001 -0.00000 0.00000 0.00000 45 3S -0.00242 0.00000 -0.00000 0.00000 -0.00000 46 3PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 47 3PY -0.00362 -0.00000 0.00000 -0.00000 -0.00000 48 3PZ -0.00000 0.00006 -0.00000 0.00000 0.00000 49 4S -0.00572 0.00000 -0.00000 0.00000 -0.00000 50 4PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 51 4PY -0.01104 -0.00000 0.00000 -0.00000 0.00000 52 4PZ -0.00000 0.00015 -0.00000 0.00000 0.00000 53 5S -0.00059 -0.00000 0.00000 -0.00000 0.00000 54 5PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 55 5PY -0.00745 -0.00000 0.00000 -0.00000 0.00000 56 5PZ -0.00000 -0.00020 -0.00000 0.00000 0.00000 57 6D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 58 6D+1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 59 6D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 60 6D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 61 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 62 7D 0 0.00001 0.00000 0.00000 -0.00000 0.00000 63 7D+1 -0.00000 0.00000 -0.00000 0.00000 0.00000 64 7D-1 0.00000 0.00002 0.00000 -0.00000 0.00000 65 7D+2 0.00002 0.00000 0.00000 -0.00000 0.00000 66 7D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 21 22 23 24 25 21 6D+2 0.00018 22 6D-2 0.00000 0.00002 23 7D 0 0.00000 -0.00000 0.00026 24 7D+1 -0.00000 -0.00000 -0.00000 0.00060 25 7D-1 0.00000 -0.00000 -0.00000 -0.00000 0.00019 26 7D+2 0.00015 0.00000 -0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00005 -0.00000 -0.00000 -0.00000 28 2 H 1S 0.00012 -0.00000 0.00060 -0.00000 -0.00000 29 2S 0.00009 -0.00000 0.00037 -0.00000 -0.00000 30 3S 0.00000 0.00000 -0.00003 0.00000 0.00000 31 4PX -0.00000 0.00000 0.00000 0.00000 0.00000 32 4PY 0.00004 -0.00000 0.00000 -0.00000 0.00000 33 4PZ -0.00000 0.00000 -0.00000 -0.00001 0.00017 34 3 H 1S 0.00030 0.00002 0.00055 0.00000 -0.00000 35 2S 0.00018 0.00001 0.00034 -0.00000 -0.00000 36 3S 0.00001 0.00000 0.00003 -0.00000 -0.00000 37 4PX 0.00006 0.00001 0.00002 0.00000 -0.00000 38 4PY -0.00000 0.00001 0.00000 -0.00000 0.00000 39 4PZ 0.00000 -0.00000 0.00000 0.00053 -0.00005 40 4 F 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 41 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 42 2PX 0.00000 0.00000 -0.00000 0.00000 0.00000 43 2PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 44 2PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 45 3S -0.00000 0.00000 0.00000 -0.00000 -0.00000 46 3PX 0.00000 0.00000 -0.00000 0.00000 0.00000 47 3PY 0.00000 0.00000 0.00001 -0.00000 -0.00000 48 3PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 49 4S -0.00000 0.00000 0.00003 -0.00000 -0.00000 50 4PX 0.00000 0.00000 -0.00000 0.00000 0.00000 51 4PY 0.00000 0.00000 0.00021 -0.00000 -0.00000 52 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00002 53 5S -0.00000 0.00000 0.00001 -0.00000 0.00000 54 5PX 0.00000 0.00000 -0.00000 0.00000 0.00000 55 5PY -0.00000 0.00000 0.00005 -0.00000 0.00000 56 5PZ 0.00000 0.00000 -0.00000 0.00000 0.00002 57 6D 0 0.00000 -0.00000 0.00000 -0.00000 0.00000 58 6D+1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 59 6D-1 -0.00000 0.00000 0.00000 -0.00000 0.00000 60 6D+2 0.00000 -0.00000 0.00000 -0.00000 0.00000 61 6D-2 -0.00000 0.00000 0.00000 -0.00000 0.00000 62 7D 0 0.00000 -0.00000 0.00000 -0.00000 0.00000 63 7D+1 -0.00000 -0.00000 -0.00000 0.00000 0.00000 64 7D-1 -0.00000 0.00000 0.00000 -0.00000 0.00000 65 7D+2 0.00000 -0.00000 0.00000 -0.00000 0.00000 66 7D-2 -0.00000 0.00000 -0.00000 -0.00000 0.00000 26 27 28 29 30 26 7D+2 0.00088 27 7D-2 -0.00000 0.00075 28 2 H 1S 0.00173 -0.00011 0.06133 29 2S 0.00110 -0.00009 0.04588 0.07255 30 3S 0.00001 0.00001 -0.00755 -0.01731 0.01873 31 4PX -0.00001 0.00021 0.00000 0.00000 0.00000 32 4PY -0.00004 -0.00004 0.00000 0.00000 0.00000 33 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 34 3 H 1S 0.00220 -0.00027 -0.00003 -0.00076 -0.00259 35 2S 0.00158 -0.00026 -0.00112 -0.00369 -0.00656 36 3S 0.00011 -0.00002 -0.00164 -0.00318 -0.00122 37 4PX 0.00003 -0.00001 -0.00003 -0.00026 -0.00029 38 4PY 0.00000 0.00045 0.00023 0.00109 -0.00043 39 4PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 40 4 F 1S -0.00000 -0.00000 -0.00000 0.00014 -0.00045 41 2S -0.00000 -0.00000 -0.00000 0.00020 -0.00063 42 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 43 2PY 0.00000 0.00000 0.00009 0.00109 0.00009 44 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 3S 0.00001 0.00000 0.00003 -0.00381 0.00879 46 3PX 0.00000 0.00000 0.00000 0.00001 0.00010 47 3PY 0.00005 0.00000 0.00183 0.00689 0.00055 48 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4S 0.00009 0.00000 0.00000 -0.00836 0.01620 50 4PX 0.00000 0.00001 0.00002 0.00003 0.00031 51 4PY 0.00068 0.00000 0.01028 0.01850 0.00173 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5S -0.00001 0.00000 0.00027 -0.00006 -0.00220 54 5PX 0.00000 0.00003 -0.00000 -0.00001 0.00023 55 5PY 0.00016 0.00000 0.00215 0.00436 0.00100 56 5PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 57 6D 0 0.00000 -0.00000 0.00000 0.00000 0.00000 58 6D+1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 59 6D-1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 60 6D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 61 6D-2 -0.00000 0.00000 -0.00000 -0.00000 0.00000 62 7D 0 0.00000 -0.00000 0.00013 0.00017 -0.00001 63 7D+1 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 64 7D-1 -0.00000 0.00000 0.00000 0.00000 -0.00000 65 7D+2 0.00001 -0.00000 0.00039 0.00050 -0.00003 66 7D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PX 0.00078 32 4PY 0.00000 0.00706 33 4PZ 0.00000 0.00000 0.00102 34 3 H 1S 0.00014 -0.00002 0.00000 0.08402 35 2S 0.00081 -0.00042 0.00000 0.07508 0.14138 36 3S 0.00030 -0.00073 0.00000 0.01920 0.05760 37 4PX 0.00004 0.00001 0.00000 0.00000 0.00000 38 4PY 0.00007 0.00024 0.00000 0.00000 0.00000 39 4PZ 0.00000 -0.00000 0.00004 0.00000 0.00000 40 4 F 1S 0.00000 -0.00003 0.00000 -0.00000 0.00000 41 2S 0.00000 -0.00005 0.00000 -0.00000 0.00000 42 2PX 0.00004 0.00000 0.00000 -0.00000 -0.00000 43 2PY 0.00000 0.00107 0.00000 0.00000 0.00000 44 2PZ 0.00000 0.00000 0.00004 -0.00000 -0.00000 45 3S -0.00000 0.00212 -0.00000 0.00000 0.00000 46 3PX 0.00040 0.00001 0.00000 -0.00000 -0.00001 47 3PY 0.00000 0.00749 0.00000 0.00000 0.00001 48 3PZ 0.00000 0.00000 0.00038 -0.00000 -0.00000 49 4S -0.00000 0.00408 -0.00000 0.00000 0.00002 50 4PX 0.00147 0.00001 0.00000 -0.00001 -0.00011 51 4PY 0.00000 0.01104 0.00000 0.00001 0.00014 52 4PZ 0.00000 0.00000 0.00139 -0.00000 -0.00000 53 5S 0.00000 -0.00001 0.00000 0.00016 0.00053 54 5PX 0.00068 0.00001 0.00000 -0.00006 -0.00028 55 5PY 0.00000 0.00067 0.00000 0.00035 0.00118 56 5PZ 0.00000 0.00000 0.00060 -0.00000 -0.00000 57 6D 0 0.00000 0.00000 0.00000 -0.00000 -0.00000 58 6D+1 -0.00000 -0.00000 0.00000 0.00000 0.00000 59 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 60 6D+2 0.00000 0.00000 0.00000 -0.00000 -0.00000 61 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 62 7D 0 0.00000 0.00000 0.00000 -0.00000 -0.00000 63 7D+1 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 64 7D-1 0.00000 0.00000 0.00003 0.00000 0.00000 65 7D+2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 66 7D-2 0.00003 -0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.04446 37 4PX 0.00000 0.00271 38 4PY 0.00000 0.00000 0.00143 39 4PZ 0.00000 0.00000 0.00000 0.00194 40 4 F 1S -0.00000 -0.00000 0.00000 -0.00000 0.63280 41 2S -0.00001 -0.00000 0.00000 -0.00000 0.51800 42 2PX -0.00004 -0.00000 0.00000 -0.00000 0.00000 43 2PY 0.00012 0.00000 -0.00000 0.00000 0.00000 44 2PZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 45 3S 0.00012 0.00000 -0.00000 0.00000 -0.05215 46 3PX -0.00026 -0.00000 0.00000 -0.00000 0.00000 47 3PY 0.00083 0.00000 -0.00000 0.00000 0.00000 48 3PZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 49 4S 0.00037 0.00000 -0.00001 0.00000 -0.02136 50 4PX -0.00116 -0.00000 0.00001 -0.00000 0.00000 51 4PY 0.00358 0.00000 -0.00008 0.00000 0.00000 52 4PZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 53 5S 0.00029 0.00002 0.00000 0.00000 0.00025 54 5PX -0.00140 0.00000 0.00004 -0.00000 0.00000 55 5PY 0.00457 0.00005 -0.00026 0.00000 0.00000 56 5PZ -0.00000 -0.00000 0.00000 -0.00002 0.00000 57 6D 0 0.00000 -0.00000 0.00000 -0.00000 0.00000 58 6D+1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 59 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 60 6D+2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 61 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 62 7D 0 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 63 7D+1 0.00000 -0.00000 -0.00000 0.00000 0.00000 64 7D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 65 7D+2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 66 7D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 2S 0.53142 42 2PX 0.00000 0.18674 43 2PY 0.00000 0.00000 0.17754 44 2PZ 0.00000 0.00000 0.00000 0.18748 45 3S -0.09688 0.00000 0.00000 0.00000 0.76018 46 3PX 0.00000 0.16126 0.00000 0.00000 0.00000 47 3PY 0.00000 0.00000 0.15396 0.00000 0.00000 48 3PZ 0.00000 0.00000 0.00000 0.16189 0.00000 49 4S -0.03506 0.00000 0.00000 0.00000 0.45787 50 4PX 0.00000 0.04500 0.00000 0.00000 0.00000 51 4PY 0.00000 0.00000 0.04317 0.00000 0.00000 52 4PZ 0.00000 0.00000 0.00000 0.04516 0.00000 53 5S 0.00015 0.00000 0.00000 0.00000 0.00266 54 5PX 0.00000 0.00535 -0.00000 0.00000 0.00000 55 5PY 0.00000 0.00000 0.00479 0.00000 0.00000 56 5PZ 0.00000 0.00000 0.00000 0.00536 0.00000 57 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 58 6D+1 -0.00000 0.00000 0.00000 0.00000 -0.00000 59 6D-1 -0.00000 0.00000 0.00000 0.00000 -0.00000 60 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 61 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 62 7D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 63 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00000 64 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 65 7D+2 -0.00000 0.00000 0.00000 0.00000 -0.00000 66 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 46 47 48 49 50 46 3PX 0.37804 47 3PY 0.00000 0.36244 48 3PZ 0.00000 0.00000 0.37953 49 4S 0.00000 0.00000 0.00000 0.49461 50 4PX 0.20712 0.00000 0.00000 0.00000 0.29946 51 4PY 0.00000 0.19957 0.00000 0.00000 0.00000 52 4PZ 0.00000 0.00000 0.20788 0.00000 0.00000 53 5S 0.00000 0.00000 0.00000 0.00423 0.00000 54 5PX 0.03188 -0.00000 0.00000 0.00000 0.08591 55 5PY 0.00000 0.02866 0.00000 0.00000 0.00000 56 5PZ 0.00000 0.00000 0.03198 0.00000 0.00000 57 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 58 6D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 59 6D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 60 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 61 6D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 62 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 63 7D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 64 7D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 65 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 66 7D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 51 52 53 54 55 51 4PY 0.29015 52 4PZ 0.00000 0.30045 53 5S 0.00000 0.00000 0.00170 54 5PX -0.00000 0.00000 0.00000 0.05048 55 5PY 0.07755 0.00000 0.00000 0.00000 0.04429 56 5PZ 0.00000 0.08620 0.00000 0.00000 0.00000 57 6D 0 0.00000 0.00000 -0.00000 0.00000 0.00000 58 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 59 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 60 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 61 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 62 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 63 7D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 64 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 65 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 66 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 5PZ 0.05061 57 6D 0 0.00000 0.00000 58 6D+1 0.00000 0.00000 0.00000 59 6D-1 0.00000 0.00000 -0.00000 0.00000 60 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 61 6D-2 0.00000 -0.00000 0.00000 0.00000 -0.00000 62 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 63 7D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 64 7D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 65 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00001 66 7D-2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 61 62 63 64 65 61 6D-2 0.00000 62 7D 0 -0.00000 0.00009 63 7D+1 0.00000 0.00000 0.00000 64 7D-1 0.00000 0.00000 0.00000 0.00009 65 7D+2 -0.00000 0.00000 0.00000 0.00000 0.00025 66 7D-2 0.00000 -0.00000 0.00000 0.00000 -0.00000 66 66 7D-2 0.00009 Gross orbital populations: 1 1 1 O 1S 1.08389 2 2S 0.90933 3 2PX 0.28350 4 2PY 0.32170 5 2PZ 0.37279 6 3S 0.99866 7 3PX 0.60469 8 3PY 0.67374 9 3PZ 0.75587 10 4S 0.81423 11 4PX 0.41789 12 4PY 0.52112 13 4PZ 0.66331 14 5S 0.05833 15 5PX 0.05010 16 5PY 0.10439 17 5PZ 0.17630 18 6D 0 0.00035 19 6D+1 0.00010 20 6D-1 0.00002 21 6D+2 0.00112 22 6D-2 0.00012 23 7D 0 0.00254 24 7D+1 0.00117 25 7D-1 0.00036 26 7D+2 0.00874 27 7D-2 0.00070 28 2 H 1S 0.21202 29 2S 0.26465 30 3S -0.06005 31 4PX 0.01039 32 4PY 0.07163 33 4PZ 0.01360 34 3 H 1S 0.27785 35 2S 0.37551 36 3S 0.08010 37 4PX 0.02634 38 4PY 0.01702 39 4PZ 0.02195 40 4 F 1S 1.07734 41 2S 0.91736 42 2PX 0.39845 43 2PY 0.38082 44 2PZ 0.39993 45 3S 1.07476 46 3PX 0.77916 47 3PY 0.75442 48 3PZ 0.78161 49 4S 0.90077 50 4PX 0.64002 51 4PY 0.62170 52 4PZ 0.64028 53 5S 0.01108 54 5PX 0.17494 55 5PY 0.13655 56 5PZ 0.17254 57 6D 0 0.00000 58 6D+1 -0.00000 59 6D-1 0.00000 60 6D+2 0.00001 61 6D-2 0.00000 62 7D 0 0.00047 63 7D+1 0.00000 64 7D-1 0.00016 65 7D+2 0.00140 66 7D-2 0.00014 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.443992 0.236711 0.230387 -0.086032 2 H 0.236711 0.203506 -0.019993 0.092014 3 H 0.230387 -0.019993 0.579709 0.008676 4 F -0.086032 0.092014 0.008676 9.849264 Mulliken charges: 1 1 O -0.825059 2 H 0.487762 3 H 0.201220 4 F -0.863923 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.136077 4 F -0.863923 Electronic spatial extent (au): = 140.6535 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5947 Y= -2.0077 Z= 0.0000 Tot= 2.5640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.0717 YY= -24.9799 ZZ= -15.3556 XY= 2.2335 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7307 YY= -7.1775 ZZ= 2.4468 XY= 2.2335 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7718 YYY= -0.0496 ZZZ= 0.0000 XYY= -4.2212 XXY= -1.2305 XXZ= 0.0000 XZZ= -0.2856 YZZ= 1.7599 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.1995 YYYY= -160.2059 ZZZZ= -16.1742 XXXY= 0.1047 XXXZ= -0.0000 YYYX= 3.6530 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -24.4319 XXZZ= -5.4501 YYZZ= -28.2321 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.4116 N-N= 2.943468622213D+01 E-N=-4.850653175655D+02 KE= 1.758934745157D+02 Symmetry A' KE= 1.656195117771D+02 Symmetry A" KE= 1.027396273854D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.302583 37.186876 2 O -18.879555 29.132433 3 O -0.793066 3.590078 4 O -0.747565 2.933972 5 O -0.275105 1.835013 6 O -0.170100 2.179901 7 O -0.084415 2.239865 8 O -0.063892 2.958369 9 O -0.058481 2.993114 10 O -0.057490 2.897116 11 V 0.229281 0.771130 12 V 0.311950 0.434375 13 V 0.326063 0.674239 14 V 0.338394 0.716168 15 V 0.365627 0.518002 16 V 0.387582 0.533370 17 V 0.447975 0.830082 18 V 0.449083 0.792438 19 V 0.532914 1.584773 20 V 0.611974 1.422628 21 V 0.681492 1.677956 22 V 0.805172 1.331151 23 V 1.152549 2.340719 24 V 1.211594 2.810539 25 V 1.212758 2.588571 26 V 1.366937 2.054952 27 V 1.383772 1.982589 28 V 1.490351 2.160944 29 V 1.547491 3.388831 30 V 1.578800 3.611314 31 V 1.580995 3.286891 32 V 1.648638 3.491649 33 V 1.874054 2.554262 34 V 1.889711 4.594264 35 V 1.914054 3.035110 36 V 2.086581 2.693488 37 V 2.162132 3.985353 38 V 2.269391 2.776060 39 V 2.320739 3.011324 40 V 2.335324 3.070771 41 V 2.336375 3.073043 42 V 2.618988 3.714211 43 V 2.624548 3.319439 44 V 2.699663 3.631997 45 V 2.817239 3.716173 46 V 2.927578 4.208004 47 V 3.186168 5.056521 48 V 3.564144 5.313942 49 V 5.168966 11.754929 50 V 5.581952 11.940427 51 V 5.994724 12.269819 52 V 6.610173 15.073326 53 V 6.611674 15.086843 54 V 6.784176 14.909695 55 V 7.020085 10.195805 56 V 7.044036 10.235234 57 V 7.150094 10.349294 58 V 7.163052 10.340649 59 V 7.432236 10.717154 60 V 9.391201 13.704410 61 V 9.391782 13.704887 62 V 9.432690 13.744332 63 V 9.436677 13.747280 64 V 9.812817 14.098404 65 V 50.111999 123.719175 66 V 67.102753 163.941986 Total kinetic energy from orbitals= 1.758934745157D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: H2OF(-1) fluoride water dimer Cs Storage needed: 13452 in NPA, 17665 in NBO (********** available) GSVD: LWork= -838 too small for GESVD, short by 10785 words or 10785 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99984 -18.66193 2 O 1 S Val( 2S) 1.77031 -0.72324 3 O 1 S Ryd( 4S) 0.00142 1.69358 4 O 1 S Ryd( 3S) 0.00026 0.60600 5 O 1 S Ryd( 5S) 0.00000 49.90439 6 O 1 px Val( 2p) 1.56232 -0.04413 7 O 1 px Ryd( 3p) 0.00284 0.69584 8 O 1 px Ryd( 4p) 0.00019 1.60836 9 O 1 px Ryd( 5p) 0.00001 4.91629 10 O 1 py Val( 2p) 1.71669 -0.06545 11 O 1 py Ryd( 3p) 0.00254 0.67573 12 O 1 py Ryd( 4p) 0.00016 1.57703 13 O 1 py Ryd( 5p) 0.00003 4.85845 14 O 1 pz Val( 2p) 1.99423 -0.07515 15 O 1 pz Ryd( 3p) 0.00178 0.60913 16 O 1 pz Ryd( 4p) 0.00001 1.50063 17 O 1 pz Ryd( 5p) 0.00000 4.63419 18 O 1 dxy Ryd( 3d) 0.00137 2.10878 19 O 1 dxy Ryd( 4d) 0.00003 7.07500 20 O 1 dxz Ryd( 3d) 0.00137 1.93255 21 O 1 dxz Ryd( 4d) 0.00001 6.94471 22 O 1 dyz Ryd( 3d) 0.00037 1.91757 23 O 1 dyz Ryd( 4d) 0.00001 6.95420 24 O 1 dx2y2 Ryd( 3d) 0.00118 2.70985 25 O 1 dx2y2 Ryd( 4d) 0.00012 7.35334 26 O 1 dz2 Ryd( 3d) 0.00135 2.17987 27 O 1 dz2 Ryd( 4d) 0.00000 7.07967 28 H 2 S Val( 1S) 0.48463 0.36515 29 H 2 S Ryd( 3S) 0.00376 2.06649 30 H 2 S Ryd( 2S) 0.00010 1.42533 31 H 2 px Ryd( 2p) 0.00066 2.00782 32 H 2 py Ryd( 2p) 0.00177 3.22533 33 H 2 pz Ryd( 2p) 0.00075 1.95174 34 H 3 S Val( 1S) 0.57621 0.32234 35 H 3 S Ryd( 2S) 0.00090 0.80528 36 H 3 S Ryd( 3S) 0.00020 2.04849 37 H 3 px Ryd( 2p) 0.00073 2.83617 38 H 3 py Ryd( 2p) 0.00110 1.94723 39 H 3 pz Ryd( 2p) 0.00173 1.83973 40 F 4 S Cor( 1S) 2.00000 -24.17387 41 F 4 S Val( 2S) 1.97652 -0.88751 42 F 4 S Ryd( 3S) 0.00024 1.10004 43 F 4 S Ryd( 4S) 0.00013 1.91581 44 F 4 S Ryd( 5S) 0.00000 66.78654 45 F 4 px Val( 2p) 1.99893 -0.06323 46 F 4 px Ryd( 3p) 0.00011 0.46757 47 F 4 px Ryd( 4p) 0.00001 1.62712 48 F 4 px Ryd( 5p) 0.00000 6.54131 49 F 4 py Val( 2p) 1.89226 -0.05449 50 F 4 py Ryd( 3p) 0.00031 0.55175 51 F 4 py Ryd( 4p) 0.00014 1.82776 52 F 4 py Ryd( 5p) 0.00000 6.65674 53 F 4 pz Val( 2p) 1.99956 -0.06264 54 F 4 pz Ryd( 3p) 0.00004 0.46661 55 F 4 pz Ryd( 4p) 0.00001 1.62784 56 F 4 pz Ryd( 5p) 0.00000 6.54122 57 F 4 dxy Ryd( 3d) 0.00013 2.38858 58 F 4 dxy Ryd( 4d) 0.00000 9.40090 59 F 4 dxz Ryd( 3d) 0.00000 2.34682 60 F 4 dxz Ryd( 4d) 0.00000 9.37968 61 F 4 dyz Ryd( 3d) 0.00014 2.38561 62 F 4 dyz Ryd( 4d) 0.00000 9.39972 63 F 4 dx2y2 Ryd( 3d) 0.00036 2.69833 64 F 4 dx2y2 Ryd( 4d) 0.00001 9.52826 65 F 4 dz2 Ryd( 3d) 0.00013 2.46456 66 F 4 dz2 Ryd( 4d) 0.00000 9.42953 WARNING: Population inversion found on atom O 1 Population inversion found on atom H 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -1.05844 1.99984 7.04356 0.01504 9.05844 H 2 0.50834 0.00000 0.48463 0.00703 0.49166 H 3 0.41914 0.00000 0.57621 0.00466 0.58086 F 4 -0.86904 2.00000 7.86728 0.00177 9.86904 ======================================================================= * Total * -1.00000 3.99984 15.97166 0.02850 20.00000 Natural Population -------------------------------------------------------- Core 3.99984 ( 99.9960% of 4) Valence 15.97166 ( 99.8229% of 16) Natural Minimal Basis 19.97150 ( 99.8575% of 20) Natural Rydberg Basis 0.02850 ( 0.1425% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.77)2p( 5.27)3p( 0.01)3d( 0.01) H 2 1S( 0.48) H 3 1S( 0.58) F 4 [core]2S( 1.98)2p( 5.89) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 19.86075 0.13925 2 2 0 6 1 1 0.20 2(2) 1.90 19.62913 0.37087 2 2 0 6 1 1 0.55 3(3) 1.90 19.86075 0.13925 2 2 0 6 1 1 0.20 4(1) 1.80 19.86075 0.13925 2 2 0 6 0 1 0.20 5(2) 1.80 19.86075 0.13925 2 2 0 6 0 1 0.20 6(1) 1.70 19.86075 0.13925 2 2 0 6 0 1 0.20 7(2) 1.70 19.86075 0.13925 2 2 0 6 0 1 0.20 8(1) 1.60 19.50111 0.49889 2 1 0 7 0 1 0.55 9(2) 1.60 19.50111 0.49889 2 1 0 7 0 1 0.55 10(1) 1.50 19.50111 0.49889 2 1 0 7 0 1 0.55 11(2) 1.50 19.50111 0.49889 2 1 0 7 0 1 0.55 12(1) 1.90 19.86075 0.13925 2 2 0 6 1 1 0.20 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 3.99984 ( 99.996% of 4) Valence Lewis 15.86091 ( 99.131% of 16) ================== ============================ Total Lewis 19.86075 ( 99.304% of 20) ----------------------------------------------------- Valence non-Lewis 0.12489 ( 0.624% of 20) Rydberg non-Lewis 0.01436 ( 0.072% of 20) ================== ============================ Total non-Lewis 0.13925 ( 0.696% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99892) BD ( 1) O 1 - H 2 ( 80.81%) 0.8990* O 1 s( 28.10%)p 2.56( 71.81%)d 0.00( 0.09%) -0.0000 0.5301 0.0047 -0.0018 -0.0004 0.0876 -0.0110 0.0079 -0.0000 0.8426 -0.0136 -0.0090 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0179 -0.0038 -0.0190 0.0009 ( 19.19%) 0.4380* H 2 s( 99.75%)p 0.00( 0.25%) 0.9984 0.0269 -0.0018 -0.0061 -0.0500 0.0000 2. (1.99891) BD ( 1) O 1 - H 3 ( 71.16%) 0.8436* O 1 s( 21.68%)p 3.61( 78.21%)d 0.00( 0.10%) 0.0001 -0.4649 0.0269 0.0027 -0.0000 0.8596 -0.0404 0.0028 -0.0014 0.2020 -0.0265 0.0035 0.0001 0.0000 0.0000 0.0000 0.0000 0.0013 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.0214 -0.0079 0.0224 -0.0003 ( 28.84%) 0.5370* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0002 -0.0002 -0.0320 -0.0022 0.0000 3. (1.99984) CR ( 1) O 1 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 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. (2.00000) CR ( 1) F 4 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99764) LP ( 1) O 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 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 0.9991 0.0290 0.0011 0.0005 0.0000 0.0000 -0.0261 0.0025 0.0130 -0.0014 0.0000 0.0000 0.0000 0.0000 6. (1.99712) LP ( 2) O 1 s( 50.23%)p 0.99( 49.71%)d 0.00( 0.05%) -0.0001 0.7087 0.0090 0.0031 0.0002 0.4995 0.0041 0.0059 0.0012 -0.4975 -0.0114 0.0017 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0221 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.0010 -0.0007 0.0050 0.0003 7. (1.99969) LP ( 1) F 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 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 1.0000 0.0022 -0.0010 0.0003 0.0000 0.0000 -0.0001 -0.0000 -0.0076 -0.0001 0.0000 0.0000 0.0000 0.0000 8. (1.99926) LP ( 2) F 4 s( 9.18%)p 9.90( 90.82%)d 0.00( 0.01%) -0.0000 0.3029 -0.0025 0.0010 -0.0000 0.9372 0.0036 -0.0010 0.0002 0.1727 0.0010 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0075 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0001 0.0002 0.0001 9. (1.99908) LP ( 3) F 4 s( 73.38%)p 0.36( 26.62%)d 0.00( 0.00%) -0.0000 0.8566 -0.0028 -0.0007 0.0000 -0.3472 -0.0016 0.0003 -0.0001 0.3816 0.0003 -0.0021 0.0006 0.0000 0.0000 0.0000 0.0000 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0001 0.0004 0.0000 10. (1.87029) LP ( 4) F 4 s( 17.44%)p 4.73( 82.53%)d 0.00( 0.02%) -0.0000 0.4176 0.0080 0.0008 -0.0001 0.0324 0.0007 -0.0003 -0.0001 -0.9079 0.0075 -0.0036 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0006 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0133 0.0003 -0.0079 0.0002 11. (0.00153) RY*( 1) O 1 s( 21.65%)p 3.51( 76.02%)d 0.11( 2.33%) 0.0000 -0.0027 -0.3034 0.3527 -0.0042 -0.0244 -0.1658 -0.0175 0.0110 -0.0126 -0.8407 -0.1013 0.1207 -0.0000 -0.0000 -0.0000 -0.0000 0.0552 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0861 -0.0788 -0.0744 -0.0331 12. (0.00037) RY*( 2) O 1 s( 14.62%)p 5.20( 75.96%)d 0.64( 9.41%) 0.0000 0.0185 0.3080 0.2256 -0.0085 -0.0301 -0.8434 -0.1396 0.0562 -0.0208 0.1133 0.0909 -0.0568 -0.0000 -0.0000 -0.0000 -0.0000 -0.2925 0.0688 -0.0000 -0.0000 -0.0000 -0.0000 0.0482 -0.0338 0.0062 0.0185 13. (0.00013) RY*( 3) O 1 s( 0.00%)p 1.00( 77.07%)d 0.30( 22.93%) 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 -0.0296 0.8484 0.2151 -0.0612 0.0000 0.0000 0.0543 -0.0007 0.4621 -0.1132 0.0000 0.0000 0.0000 0.0000 14. (0.00000) RY*( 4) O 1 s( 83.58%)p 0.20( 16.42%)d 0.00( 0.01%) 15. (0.00000) RY*( 5) O 1 s( 0.26%)p99.99( 99.57%)d 0.65( 0.17%) 16. (0.00000) RY*( 6) O 1 s( 0.04%)p99.99( 99.93%)d 0.59( 0.03%) 17. (0.00000) RY*( 7) O 1 s( 65.04%)p 0.36( 23.42%)d 0.18( 11.54%) 18. (0.00000) RY*( 8) O 1 s( 0.44%)p99.99( 99.49%)d 0.16( 0.07%) 19. (0.00000) RY*( 9) O 1 s( 0.46%)p99.99( 99.51%)d 0.06( 0.03%) 20. (0.00000) RY*(10) O 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 21. (0.00000) RY*(11) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*(12) O 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 23. (0.00000) RY*(13) O 1 s( 13.27%)p 0.57( 7.58%)d 5.96( 79.14%) 24. (0.00000) RY*(14) O 1 s( 0.06%)p 6.18( 0.38%)d99.99( 99.56%) 25. (0.00000) RY*(15) O 1 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 26. (0.00000) RY*(16) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(17) O 1 s( 0.00%)p 1.00( 21.80%)d 3.59( 78.20%) 28. (0.00000) RY*(18) O 1 s( 0.00%)p 1.00( 1.00%)d98.93( 99.00%) 29. (0.00000) RY*(19) O 1 s( 0.22%)p 3.66( 0.80%)d99.99( 98.98%) 30. (0.00000) RY*(20) O 1 s( 0.15%)p 3.89( 0.59%)d99.99( 99.26%) 31. (0.00001) RY*(21) O 1 s( 0.16%)p 3.06( 0.48%)d99.99( 99.36%) 32. (0.00000) RY*(22) O 1 s( 0.03%)p 3.32( 0.10%)d99.99( 99.86%) 33. (0.00521) RY*( 1) H 2 s( 75.16%)p 0.33( 24.84%) -0.0485 0.8656 -0.0091 -0.0689 -0.4936 0.0000 34. (0.00102) RY*( 2) H 2 s( 14.00%)p 6.15( 86.00%) 0.0228 0.3688 -0.0584 -0.5769 0.7261 0.0000 35. (0.00075) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00047) RY*( 4) H 2 s( 18.84%)p 4.31( 81.16%) 0.0196 0.3312 0.2799 0.7709 0.4661 0.0000 37. (0.00006) RY*( 5) H 2 s( 92.25%)p 0.08( 7.75%) 38. (0.00173) RY*( 1) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 39. (0.00129) RY*( 2) H 3 s( 16.53%)p 5.05( 83.47%) 0.0083 0.4035 -0.0485 -0.3153 0.8575 0.0000 40. (0.00083) RY*( 3) H 3 s( 82.96%)p 0.21( 17.04%) -0.0003 0.9104 0.0294 0.0446 -0.4104 0.0000 41. (0.00021) RY*( 4) H 3 s( 93.74%)p 0.07( 6.26%) -0.0073 0.0154 0.9680 0.2156 0.1269 0.0000 42. (0.00000) RY*( 5) H 3 s( 6.87%)p13.55( 93.13%) 43. (0.00047) RY*( 1) F 4 s( 25.54%)p 2.67( 68.16%)d 0.25( 6.30%) 0.0000 0.0022 0.0431 0.5035 0.0013 -0.0015 0.3439 -0.0753 -0.0269 -0.0056 -0.6538 -0.3597 0.0081 -0.0000 -0.0000 -0.0000 -0.0000 -0.0213 0.0114 -0.0000 -0.0000 -0.0000 -0.0000 0.1940 0.0999 0.1058 0.0599 44. (0.00015) RY*( 2) F 4 s( 61.47%)p 0.47( 28.87%)d 0.16( 9.66%) -0.0000 -0.0042 0.7723 -0.1352 0.0070 0.0004 0.1478 0.0183 -0.0098 0.0133 0.1733 -0.4781 -0.0873 0.0000 0.0000 0.0000 0.0000 0.0529 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.2527 -0.0393 -0.1675 -0.0167 45. (0.00006) RY*( 3) F 4 s( 0.00%)p 1.00( 59.71%)d 0.67( 40.29%) 46. (0.00005) RY*( 4) F 4 s( 21.15%)p 2.55( 54.03%)d 1.17( 24.82%) 47. (0.00000) RY*( 5) F 4 s( 0.03%)p99.99( 99.93%)d 1.18( 0.04%) 48. (0.00000) RY*( 6) F 4 s( 60.59%)p 0.65( 39.18%)d 0.00( 0.23%) 49. (0.00000) RY*( 7) F 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 50. (0.00000) RY*( 8) F 4 s( 21.31%)p 3.66( 78.01%)d 0.03( 0.68%) 51. (0.00000) RY*( 9) F 4 s( 0.27%)p99.99( 99.47%)d 0.96( 0.26%) 52. (0.00000) RY*(10) F 4 s( 0.36%)p99.99( 99.61%)d 0.08( 0.03%) 53. (0.00000) RY*(11) F 4 s( 0.00%)p 1.00(100.00%) 54. (0.00000) RY*(12) F 4 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 55. (0.00000) RY*(13) F 4 s( 1.79%)p 7.06( 12.66%)d47.71( 85.54%) 56. (0.00000) RY*(14) F 4 s( 0.01%)p 7.35( 0.09%)d99.99( 99.90%) 57. (0.00000) RY*(15) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 58. (0.00000) RY*(16) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 59. (0.00000) RY*(17) F 4 s( 0.00%)p 1.00( 40.04%)d 1.50( 59.96%) 60. (0.00000) RY*(18) F 4 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 61. (0.00000) RY*(19) F 4 s( 2.48%)p 4.87( 12.10%)d34.41( 85.42%) 62. (0.00000) RY*(20) F 4 s( 2.15%)p 0.94( 2.03%)d44.57( 95.82%) 63. (0.00000) RY*(21) F 4 s( 2.02%)p 2.51( 5.08%)d45.89( 92.90%) 64. (0.00000) RY*(22) F 4 s( 0.80%)p 1.03( 0.83%)d99.99( 98.37%) 65. (0.12449) BD*( 1) O 1 - H 2 ( 19.19%) 0.4380* O 1 s( 28.10%)p 2.56( 71.81%)d 0.00( 0.09%) 0.0000 -0.5301 -0.0047 0.0018 0.0004 -0.0876 0.0110 -0.0079 0.0000 -0.8426 0.0136 0.0090 0.0011 -0.0000 -0.0000 -0.0000 -0.0000 0.0146 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0179 0.0038 0.0190 -0.0009 ( 80.81%) -0.8990* H 2 s( 99.75%)p 0.00( 0.25%) -0.9984 -0.0269 0.0018 0.0061 0.0500 -0.0000 66. (0.00039) BD*( 1) O 1 - H 3 ( 28.84%) 0.5370* O 1 s( 21.68%)p 3.61( 78.21%)d 0.00( 0.10%) -0.0001 0.4649 -0.0269 -0.0027 0.0000 -0.8596 0.0404 -0.0028 0.0014 -0.2020 0.0265 -0.0035 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0013 0.0026 -0.0000 -0.0000 -0.0000 -0.0000 0.0214 0.0079 -0.0224 0.0003 ( 71.16%) -0.8436* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0002 0.0002 0.0320 0.0022 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) O 1 - H 2 90.0 87.8 90.0 84.1 3.6 -- -- -- 2. BD ( 1) O 1 - H 3 90.0 190.4 90.0 192.3 1.9 -- -- -- 5. LP ( 1) O 1 -- -- 0.0 0.0 -- -- -- -- 6. LP ( 2) O 1 -- -- 90.0 315.1 -- -- -- -- 7. LP ( 1) F 4 -- -- 0.0 0.0 -- -- -- -- 8. LP ( 2) F 4 -- -- 90.0 10.4 -- -- -- -- 9. LP ( 3) F 4 -- -- 90.0 132.5 -- -- -- -- 10. LP ( 4) F 4 -- -- 90.0 272.1 -- -- -- -- 65. BD*( 1) O 1 - H 2 90.0 87.8 90.0 84.1 3.6 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) O 1 - H 2 / 40. RY*( 3) H 3 0.80 1.51 0.031 1. BD ( 1) O 1 - H 2 / 65. BD*( 1) O 1 - H 2 0.59 1.07 0.023 2. BD ( 1) O 1 - H 3 / 33. RY*( 1) H 2 1.71 2.83 0.062 3. CR ( 1) O 1 / 33. RY*( 1) H 2 1.49 20.99 0.158 3. CR ( 1) O 1 / 41. RY*( 4) H 3 1.03 20.77 0.131 5. LP ( 1) O 1 / 35. RY*( 3) H 2 0.78 2.03 0.036 5. LP ( 1) O 1 / 38. RY*( 1) H 3 2.18 1.92 0.058 6. LP ( 2) O 1 / 33. RY*( 1) H 2 1.91 2.75 0.065 6. LP ( 2) O 1 / 34. RY*( 2) H 2 0.76 3.00 0.043 6. LP ( 2) O 1 / 39. RY*( 2) H 3 1.16 2.13 0.044 65. BD*( 1) O 1 - H 2 / 11. RY*( 1) O 1 9.31 0.16 0.135 65. BD*( 1) O 1 - H 2 / 14. RY*( 4) O 1 1.03 0.34 0.067 65. BD*( 1) O 1 - H 2 / 33. RY*( 1) H 2 2.06 1.73 0.209 from unit 1 to unit 2 1. BD ( 1) O 1 - H 2 / 43. RY*( 1) F 4 0.20 1.70 0.016 1. BD ( 1) O 1 - H 2 / 46. RY*( 4) F 4 0.05 2.40 0.010 2. BD ( 1) O 1 - H 3 / 43. RY*( 1) F 4 0.07 1.74 0.010 2. BD ( 1) O 1 - H 3 / 44. RY*( 2) F 4 0.10 2.03 0.013 65. BD*( 1) O 1 - H 2 / 43. RY*( 1) F 4 0.32 0.63 0.051 65. BD*( 1) O 1 - H 2 / 46. RY*( 4) F 4 0.06 1.34 0.032 from unit 2 to unit 1 4. CR ( 1) F 4 / 33. RY*( 1) H 2 0.20 26.50 0.065 4. CR ( 1) F 4 / 65. BD*( 1) O 1 - H 2 1.51 24.78 0.178 7. LP ( 1) F 4 / 35. RY*( 3) H 2 0.19 2.01 0.018 8. LP ( 2) F 4 / 12. RY*( 2) O 1 0.06 0.84 0.006 8. LP ( 2) F 4 / 33. RY*( 1) H 2 0.14 2.47 0.017 8. LP ( 2) F 4 / 34. RY*( 2) H 2 0.09 2.72 0.014 8. LP ( 2) F 4 / 37. RY*( 5) H 2 0.06 1.50 0.009 8. LP ( 2) F 4 / 65. BD*( 1) O 1 - H 2 1.12 0.74 0.027 9. LP ( 3) F 4 / 33. RY*( 1) H 2 0.90 3.00 0.047 9. LP ( 3) F 4 / 36. RY*( 4) H 2 0.20 3.10 0.022 9. LP ( 3) F 4 / 65. BD*( 1) O 1 - H 2 5.24 1.27 0.075 10. LP ( 4) F 4 / 18. RY*( 8) O 1 0.16 1.84 0.016 10. LP ( 4) F 4 / 19. RY*( 9) O 1 0.12 5.08 0.023 10. LP ( 4) F 4 / 33. RY*( 1) H 2 2.12 2.53 0.067 10. LP ( 4) F 4 / 34. RY*( 2) H 2 0.67 2.78 0.040 10. LP ( 4) F 4 / 37. RY*( 5) H 2 1.79 1.56 0.049 10. LP ( 4) F 4 / 65. BD*( 1) O 1 - H 2 67.39 0.80 0.208 within unit 2 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2O) 1. BD ( 1) O 1 - H 2 1.99892 -0.46256 40(v),65(g),43(r),46(r) 2. BD ( 1) O 1 - H 3 1.99891 -0.50386 33(v),44(r),43(r) 3. CR ( 1) O 1 1.99984 -18.66222 33(v),41(v) 5. LP ( 1) O 1 1.99764 -0.07663 38(v),35(v) 6. LP ( 2) O 1 1.99712 -0.41629 33(v),39(v),34(v) 11. RY*( 1) O 1 0.00153 0.75806 12. RY*( 2) O 1 0.00037 0.70062 13. RY*( 3) O 1 0.00013 0.78372 14. RY*( 4) O 1 0.00000 0.94292 15. RY*( 5) O 1 0.00000 1.65240 16. RY*( 6) O 1 0.00000 4.95948 17. RY*( 7) O 1 0.00000 1.37832 18. RY*( 8) O 1 0.00000 1.63818 19. RY*( 9) O 1 0.00000 4.88425 20. RY*( 10) O 1 0.00000 49.90664 21. RY*( 11) O 1 0.00000 1.64131 22. RY*( 12) O 1 0.00000 4.66190 23. RY*( 13) O 1 0.00000 1.88632 24. RY*( 14) O 1 0.00000 7.05959 25. RY*( 15) O 1 0.00000 1.92823 26. RY*( 16) O 1 0.00000 6.94460 27. RY*( 17) O 1 0.00000 1.60173 28. RY*( 18) O 1 0.00000 6.93298 29. RY*( 19) O 1 0.00000 2.68114 30. RY*( 20) O 1 0.00000 7.34371 31. RY*( 21) O 1 0.00001 2.17718 32. RY*( 22) O 1 0.00000 7.06323 33. RY*( 1) H 2 0.00521 2.33014 34. RY*( 2) H 2 0.00102 2.58202 35. RY*( 3) H 2 0.00075 1.95174 36. RY*( 4) H 2 0.00047 2.43546 37. RY*( 5) H 2 0.00006 1.36251 38. RY*( 1) H 3 0.00173 1.83973 39. RY*( 2) H 3 0.00129 1.71550 40. RY*( 3) H 3 0.00083 1.04441 41. RY*( 4) H 3 0.00021 2.11229 42. RY*( 5) H 3 0.00000 2.75813 65. BD*( 1) O 1 - H 2 0.12449 0.60248 11(g),33(g),14(g),43(r) 46(r) 66. BD*( 1) O 1 - H 3 0.00039 0.66703 ------------------------------- Total Lewis 9.99244 ( 98.6327%) Valence non-Lewis 0.12489 ( 1.2327%) Rydberg non-Lewis 0.01363 ( 0.1345%) ------------------------------- Total unit 1 10.13096 (100.0000%) Charge unit 1 -0.13096 Molecular unit 2 (F) 4. CR ( 1) F 4 2.00000 -24.17389 65(r),33(r) 7. LP ( 1) F 4 1.99969 -0.06274 35(r) 8. LP ( 2) F 4 1.99926 -0.13870 65(r),33(r),34(r),37(r) 12(r) 9. LP ( 3) F 4 1.99908 -0.66952 65(r),33(r),36(r) 10. LP ( 4) F 4 1.87029 -0.19732 65(r),33(r),37(r),34(r) 18(r),19(r) 43. RY*( 1) F 4 0.00047 1.23551 44. RY*( 2) F 4 0.00015 1.53029 45. RY*( 3) F 4 0.00006 1.38837 46. RY*( 4) F 4 0.00005 1.93909 47. RY*( 5) F 4 0.00000 6.54620 48. RY*( 6) F 4 0.00000 1.82428 49. RY*( 7) F 4 0.00000 66.76899 50. RY*( 8) F 4 0.00000 0.77825 51. RY*( 9) F 4 0.00000 6.63237 52. RY*( 10) F 4 0.00000 1.61844 53. RY*( 11) F 4 0.00000 1.58545 54. RY*( 12) F 4 0.00000 6.54744 55. RY*( 13) F 4 0.00000 2.19579 56. RY*( 14) F 4 0.00000 9.38116 57. RY*( 15) F 4 0.00000 2.34679 58. RY*( 16) F 4 0.00000 9.37964 59. RY*( 17) F 4 0.00000 1.60208 60. RY*( 18) F 4 0.00000 9.29785 61. RY*( 19) F 4 0.00000 2.31202 62. RY*( 20) F 4 0.00000 9.09047 63. RY*( 21) F 4 0.00000 2.28559 64. RY*( 22) F 4 0.00000 9.24667 ------------------------------- Total Lewis 9.86831 ( 99.9926%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00073 ( 0.0074%) ------------------------------- Total unit 2 9.86904 (100.0000%) Charge unit 2 -0.86904 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\F1H2O1(1-)\ESSELMAN\25-Ju l-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Empiric alDispersion=GD3BJ\\H2OF(-1) fluoride water dimer Cs\\-1,1\O\H,1,1.065 47762\H,1,0.961433978,2,102.6083892\F,2,1.382836879,1,176.0258376,3,0. ,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-176.395446\RMSD=1.972e-09\ Dipole=0.5959762,0.,-0.8138696\Quadrupole=3.3735796,1.8191351,-5.19271 47,0.,-2.0019376,0.\PG=CS [SG(F1H2O1)]\\@ The archive entry for this job was punched. IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 1 minutes 8.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 25 11:12:48 2026.