Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80641/Gau-30711.inp" -scrdir="/home/scan-user-1/run/80641/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30712. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 17-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5446608.cx1b/rwf --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------------ [N(CH3)3(CH2OH)]+ energy ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.4149 -0.8755 -1.23427 H -0.4708 -1.50688 -1.23315 H 0.41927 -0.23375 -2.11589 H 1.32167 -1.47934 -1.20625 C 0.41486 -0.8725 1.23648 H 1.32153 -1.47655 1.20985 H 0.41942 -0.2286 2.11654 H -0.47094 -1.50372 1.23695 C 1.5749 0.92219 -0.00106 H 1.54461 1.54403 -0.89639 H 1.54447 1.54636 0.89264 H 2.48295 0.31956 -0.0002 C -0.87969 0.84164 -0.00105 H -0.83269 1.4719 0.89631 H -0.83234 1.46996 -0.89976 O -1.93915 -0.05304 -0.00034 H -2.78242 0.42134 0.00109 N 0.38553 -0.00214 0.00005 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414900 -0.875504 -1.234270 2 1 0 -0.470797 -1.506876 -1.233152 3 1 0 0.419272 -0.233746 -2.115891 4 1 0 1.321668 -1.479343 -1.206246 5 6 0 0.414859 -0.872496 1.236483 6 1 0 1.321527 -1.476547 1.209850 7 1 0 0.419417 -0.228604 2.116545 8 1 0 -0.470940 -1.503724 1.236946 9 6 0 1.574898 0.922187 -0.001061 10 1 0 1.544609 1.544029 -0.896388 11 1 0 1.544470 1.546356 0.892641 12 1 0 2.482945 0.319563 -0.000201 13 6 0 -0.879686 0.841638 -0.001051 14 1 0 -0.832694 1.471898 0.896310 15 1 0 -0.832338 1.469959 -0.899760 16 8 0 -1.939152 -0.053037 -0.000340 17 1 0 -2.782423 0.421336 0.001085 18 7 0 0.385525 -0.002136 0.000054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087700 0.000000 3 H 1.090471 1.786704 0.000000 4 H 1.089787 1.792878 1.786976 0.000000 5 C 2.470755 2.699245 3.412687 2.675349 0.000000 6 H 2.675247 3.030116 3.663219 2.416098 1.089786 7 H 3.412691 3.694175 4.232439 3.663242 1.090471 8 H 2.699311 2.470100 3.694163 3.030384 1.087699 9 C 2.469432 3.406356 2.672856 2.698878 2.469432 10 H 2.691570 3.671960 2.431883 3.047375 3.415416 11 H 3.415419 4.231137 3.672342 3.689149 2.691671 12 H 2.688479 3.685192 3.006832 2.457473 2.688377 13 C 2.478983 2.683427 2.704864 3.418392 2.479031 14 H 3.406781 3.679493 3.681032 4.215666 2.677366 15 H 2.677442 3.017186 2.438875 3.664977 3.406777 16 O 2.782193 2.406146 3.173386 3.757859 2.782555 17 H 3.664802 3.253453 3.893786 4.681217 3.663717 18 N 1.512346 2.125636 2.128851 2.124539 1.512331 6 7 8 9 10 6 H 0.000000 7 H 1.786970 0.000000 8 H 1.792878 1.786718 0.000000 9 C 2.698968 2.672772 3.406341 0.000000 10 H 3.689158 3.672336 4.231117 1.090512 0.000000 11 H 3.047666 2.431906 3.671976 1.090512 1.789031 12 H 2.457463 3.006534 3.685152 1.089819 1.784080 13 C 3.418421 2.705051 2.683362 2.455905 2.678094 14 H 3.665011 2.438947 3.016824 2.627538 2.978345 15 H 4.215624 3.681046 3.679526 2.627261 2.378103 16 O 3.758054 3.174094 2.406453 3.646863 3.935748 17 H 4.680329 3.892219 3.252101 4.386012 4.559507 18 N 2.124522 2.128843 2.125606 1.506314 2.130190 11 12 13 14 15 11 H 0.000000 12 H 1.784075 0.000000 13 C 2.678030 3.402918 0.000000 14 H 2.378333 3.622854 1.097585 0.000000 15 H 2.977877 3.622667 1.097591 1.796071 0.000000 16 O 3.935873 4.437767 1.386691 2.086542 2.086507 17 H 4.558788 5.266352 1.948606 2.388839 2.390390 18 N 2.130186 2.121947 1.520761 2.111897 2.111852 16 17 18 16 O 0.000000 17 H 0.967542 0.000000 18 N 2.325234 3.196126 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414900 -0.875504 -1.234270 2 1 0 -0.470797 -1.506876 -1.233152 3 1 0 0.419272 -0.233746 -2.115891 4 1 0 1.321668 -1.479343 -1.206246 5 6 0 0.414859 -0.872496 1.236483 6 1 0 1.321527 -1.476547 1.209850 7 1 0 0.419417 -0.228604 2.116545 8 1 0 -0.470940 -1.503724 1.236946 9 6 0 1.574898 0.922187 -0.001061 10 1 0 1.544609 1.544029 -0.896388 11 1 0 1.544470 1.546356 0.892641 12 1 0 2.482945 0.319562 -0.000201 13 6 0 -0.879686 0.841638 -0.001051 14 1 0 -0.832694 1.471898 0.896310 15 1 0 -0.832338 1.469959 -0.899760 16 8 0 -1.939152 -0.053037 -0.000340 17 1 0 -2.782423 0.421337 0.001085 18 7 0 0.385525 -0.002136 0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5728224 2.7358983 2.7255764 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0170490274 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=65943271. 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) = -289.393200126 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34187 -14.64140 -10.46949 -10.41284 -10.40388 Alpha occ. eigenvalues -- -10.40387 -1.23883 -1.17382 -0.92218 -0.91703 Alpha occ. eigenvalues -- -0.90691 -0.79693 -0.73181 -0.69967 -0.69917 Alpha occ. eigenvalues -- -0.66103 -0.63913 -0.60274 -0.58960 -0.58424 Alpha occ. eigenvalues -- -0.57459 -0.57120 -0.57101 -0.54093 -0.46625 Alpha virt. eigenvalues -- -0.11993 -0.09180 -0.06443 -0.06436 -0.05990 Alpha virt. eigenvalues -- -0.04482 -0.02452 -0.01988 -0.01405 -0.00490 Alpha virt. eigenvalues -- -0.00464 0.00332 0.01524 0.02201 0.04011 Alpha virt. eigenvalues -- 0.05269 0.06479 0.29046 0.29928 0.30279 Alpha virt. eigenvalues -- 0.32444 0.33192 0.37565 0.42041 0.42698 Alpha virt. eigenvalues -- 0.47075 0.52043 0.55408 0.55669 0.57997 Alpha virt. eigenvalues -- 0.62184 0.62455 0.63978 0.67182 0.67417 Alpha virt. eigenvalues -- 0.69175 0.70034 0.71258 0.72184 0.72902 Alpha virt. eigenvalues -- 0.73568 0.74558 0.75327 0.78062 0.78480 Alpha virt. eigenvalues -- 0.84819 0.89317 1.00389 1.04524 1.13609 Alpha virt. eigenvalues -- 1.16078 1.24947 1.28001 1.29339 1.31140 Alpha virt. eigenvalues -- 1.31221 1.41964 1.44996 1.56027 1.62154 Alpha virt. eigenvalues -- 1.62387 1.63665 1.64521 1.65706 1.67040 Alpha virt. eigenvalues -- 1.68232 1.70870 1.76669 1.79021 1.82915 Alpha virt. eigenvalues -- 1.82936 1.84634 1.86854 1.86991 1.88237 Alpha virt. eigenvalues -- 1.91258 1.91997 1.92632 1.92963 1.93543 Alpha virt. eigenvalues -- 1.97078 2.09941 2.11730 2.15806 2.21480 Alpha virt. eigenvalues -- 2.23412 2.23939 2.35189 2.37440 2.40695 Alpha virt. eigenvalues -- 2.43389 2.45097 2.46877 2.46969 2.47496 Alpha virt. eigenvalues -- 2.49892 2.50756 2.54053 2.63347 2.67347 Alpha virt. eigenvalues -- 2.68966 2.70133 2.71339 2.74385 2.74596 Alpha virt. eigenvalues -- 2.75412 2.83446 2.98216 3.04605 3.05589 Alpha virt. eigenvalues -- 3.07431 3.21437 3.22079 3.23061 3.24392 Alpha virt. eigenvalues -- 3.24903 3.28037 3.31201 3.32487 3.83837 Alpha virt. eigenvalues -- 4.00478 4.32683 4.33574 4.34320 4.34541 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.34187 -14.64140 -10.46949 -10.41284 -10.40388 1 1 C 1S 0.00000 0.00000 -0.00017 -0.00061 -0.45673 2 2S -0.00002 -0.00002 -0.00047 -0.00044 -0.02329 3 2PX -0.00006 0.00000 0.00012 -0.00010 -0.00003 4 2PY 0.00003 0.00016 -0.00010 -0.00009 -0.00019 5 2PZ 0.00003 0.00021 0.00001 0.00000 -0.00043 6 3S 0.00031 -0.00027 0.00182 0.00158 0.00861 7 3PX -0.00001 0.00003 -0.00125 0.00106 0.00000 8 3PY -0.00036 -0.00005 0.00100 0.00101 -0.00028 9 3PZ 0.00003 -0.00008 0.00020 0.00016 0.00156 10 4XX 0.00006 0.00001 -0.00010 -0.00011 0.00393 11 4YY 0.00001 0.00010 -0.00009 -0.00005 0.00394 12 4ZZ 0.00002 0.00018 -0.00012 -0.00011 0.00412 13 4XY -0.00001 0.00000 -0.00008 0.00007 0.00000 14 4XZ 0.00000 0.00000 -0.00006 0.00005 0.00000 15 4YZ -0.00002 0.00014 0.00006 0.00006 0.00002 16 2 H 1S 0.00009 -0.00002 -0.00016 0.00004 -0.00010 17 2S -0.00059 0.00000 -0.00043 0.00064 -0.00158 18 3PX -0.00001 -0.00001 0.00005 0.00002 0.00004 19 3PY -0.00006 -0.00004 -0.00006 0.00001 0.00006 20 3PZ -0.00003 -0.00004 0.00001 0.00000 -0.00009 21 3 H 1S -0.00001 -0.00001 -0.00018 -0.00016 0.00008 22 2S 0.00017 -0.00004 -0.00048 -0.00047 -0.00064 23 3PX -0.00002 0.00000 0.00008 -0.00007 0.00000 24 3PY 0.00002 -0.00002 -0.00005 -0.00004 -0.00009 25 3PZ 0.00002 -0.00005 -0.00003 -0.00002 0.00006 26 4 H 1S -0.00005 -0.00002 0.00006 -0.00014 -0.00010 27 2S -0.00014 -0.00004 0.00065 -0.00041 -0.00156 28 3PX 0.00003 0.00001 -0.00002 -0.00006 -0.00005 29 3PY 0.00000 -0.00004 0.00001 -0.00007 0.00007 30 3PZ 0.00001 -0.00004 -0.00001 0.00000 -0.00009 31 5 C 1S 0.00000 0.00000 -0.00017 -0.00061 0.88179 32 2S -0.00002 -0.00002 -0.00047 -0.00044 0.04449 33 2PX -0.00006 0.00000 0.00012 -0.00010 0.00004 34 2PY 0.00003 0.00016 -0.00010 -0.00009 0.00047 35 2PZ -0.00003 -0.00021 -0.00001 0.00000 -0.00069 36 3S 0.00031 -0.00027 0.00182 0.00158 -0.01472 37 3PX -0.00001 0.00003 -0.00125 0.00106 0.00002 38 3PY -0.00036 -0.00005 0.00100 0.00101 -0.00039 39 3PZ -0.00003 0.00008 -0.00020 -0.00017 0.00148 40 4XX 0.00006 0.00001 -0.00010 -0.00011 -0.00777 41 4YY 0.00001 0.00010 -0.00010 -0.00005 -0.00780 42 4ZZ 0.00002 0.00019 -0.00012 -0.00011 -0.00793 43 4XY -0.00001 0.00000 -0.00008 0.00007 0.00000 44 4XZ 0.00000 0.00000 0.00006 -0.00005 0.00000 45 4YZ 0.00002 -0.00014 -0.00006 -0.00006 0.00007 46 6 H 1S -0.00005 -0.00002 0.00006 -0.00014 0.00000 47 2S -0.00014 -0.00004 0.00065 -0.00041 0.00240 48 3PX 0.00003 0.00001 -0.00002 -0.00006 0.00013 49 3PY 0.00000 -0.00004 0.00001 -0.00007 -0.00008 50 3PZ -0.00001 0.00004 0.00001 0.00000 -0.00009 51 7 H 1S -0.00001 -0.00001 -0.00018 -0.00016 -0.00007 52 2S 0.00017 -0.00004 -0.00048 -0.00047 0.00196 53 3PX -0.00002 0.00000 0.00008 -0.00007 0.00000 54 3PY 0.00002 -0.00002 -0.00005 -0.00004 0.00015 55 3PZ -0.00002 0.00005 0.00003 0.00002 0.00009 56 8 H 1S 0.00009 -0.00002 -0.00016 0.00004 0.00002 57 2S -0.00058 0.00000 -0.00043 0.00064 0.00242 58 3PX -0.00001 -0.00001 0.00005 0.00002 -0.00011 59 3PY -0.00006 -0.00004 -0.00006 0.00001 -0.00007 60 3PZ 0.00003 0.00004 -0.00001 0.00000 -0.00008 61 9 C 1S 0.00000 -0.00001 -0.00015 0.99299 0.00019 62 2S 0.00004 -0.00003 -0.00036 0.04992 -0.00016 63 2PX 0.00003 -0.00022 0.00012 -0.00072 0.00000 64 2PY 0.00004 -0.00017 -0.00006 -0.00051 0.00003 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00015 66 3S -0.00046 -0.00008 0.00131 -0.01586 0.00068 67 3PX 0.00028 0.00001 -0.00103 0.00114 -0.00007 68 3PY -0.00007 0.00002 0.00068 0.00073 -0.00038 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00152 70 4XX -0.00004 0.00018 0.00001 -0.00891 -0.00006 71 4YY 0.00002 0.00011 -0.00013 -0.00886 -0.00003 72 4ZZ -0.00001 0.00001 -0.00014 -0.00880 -0.00004 73 4XY 0.00000 0.00015 -0.00004 -0.00009 0.00003 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00011 76 10 H 1S 0.00004 -0.00003 -0.00011 -0.00005 0.00011 77 2S 0.00006 -0.00004 -0.00049 0.00249 0.00071 78 3PX -0.00001 0.00004 0.00007 -0.00007 0.00001 79 3PY 0.00000 0.00004 -0.00003 0.00007 -0.00004 80 3PZ 0.00001 -0.00001 -0.00002 -0.00016 -0.00001 81 11 H 1S 0.00004 -0.00003 -0.00011 -0.00005 -0.00016 82 2S 0.00006 -0.00004 -0.00048 0.00249 -0.00066 83 3PX -0.00001 0.00004 0.00007 -0.00007 -0.00001 84 3PY 0.00000 0.00004 -0.00003 0.00007 0.00006 85 3PZ -0.00001 0.00001 0.00002 0.00016 -0.00004 86 12 H 1S -0.00001 -0.00003 0.00005 -0.00006 -0.00006 87 2S -0.00004 -0.00004 0.00052 0.00240 -0.00018 88 3PX -0.00001 0.00005 -0.00002 0.00010 0.00001 89 3PY 0.00000 0.00002 0.00000 -0.00015 0.00002 90 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 91 13 C 1S 0.00000 -0.00001 0.99312 0.00000 -0.00001 92 2S 0.00031 -0.00009 0.04925 -0.00035 -0.00019 93 2PX -0.00026 0.00020 0.00022 -0.00006 -0.00001 94 2PY -0.00023 -0.00015 -0.00099 -0.00004 0.00003 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00017 96 3S -0.00209 0.00013 -0.01607 0.00112 0.00082 97 3PX 0.00034 -0.00003 -0.00159 0.00162 0.00006 98 3PY 0.00099 -0.00011 0.00126 0.00092 -0.00043 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00173 100 4XX 0.00006 0.00019 -0.00862 0.00000 -0.00004 101 4YY 0.00009 0.00010 -0.00860 -0.00017 -0.00004 102 4ZZ 0.00002 -0.00001 -0.00861 -0.00014 -0.00005 103 4XY 0.00011 -0.00014 0.00021 -0.00002 -0.00002 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00008 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 106 14 H 1S 0.00004 -0.00003 0.00004 -0.00014 -0.00019 107 2S 0.00000 -0.00005 0.00252 -0.00038 -0.00075 108 3PX 0.00004 -0.00004 0.00008 -0.00009 0.00001 109 3PY 0.00001 0.00004 -0.00001 -0.00006 0.00008 110 3PZ 0.00004 0.00001 0.00011 0.00002 -0.00004 111 15 H 1S 0.00004 -0.00003 0.00004 -0.00014 0.00014 112 2S 0.00000 -0.00005 0.00252 -0.00038 0.00076 113 3PX 0.00004 -0.00004 0.00008 -0.00008 -0.00001 114 3PY 0.00001 0.00004 -0.00001 -0.00006 -0.00004 115 3PZ -0.00004 -0.00001 -0.00011 -0.00002 0.00000 116 16 O 1S 0.99275 0.00001 -0.00014 -0.00004 0.00001 117 2S 0.02596 0.00007 -0.00032 -0.00021 0.00004 118 2PX -0.00018 0.00001 -0.00009 -0.00001 -0.00002 119 2PY 0.00106 0.00000 -0.00011 -0.00005 0.00001 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.01190 -0.00029 0.00278 0.00125 -0.00039 122 3PX 0.00053 -0.00016 0.00043 0.00030 -0.00002 123 3PY 0.00005 -0.00003 -0.00004 0.00043 -0.00009 124 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00023 125 4XX -0.00806 -0.00006 -0.00054 -0.00008 0.00001 126 4YY -0.00809 0.00003 -0.00048 -0.00009 0.00002 127 4ZZ -0.00806 0.00004 -0.00006 -0.00013 0.00001 128 4XY -0.00006 0.00001 -0.00038 0.00003 0.00001 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 130 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00010 131 17 H 1S 0.00041 0.00002 0.00001 -0.00010 0.00005 132 2S -0.00117 0.00000 0.00024 0.00019 0.00002 133 3PX -0.00013 0.00002 0.00013 0.00001 0.00002 134 3PY 0.00001 -0.00001 0.00005 0.00000 -0.00001 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 136 18 N 1S -0.00003 0.99271 -0.00005 -0.00003 -0.00001 137 2S -0.00006 0.03469 0.00013 0.00026 0.00012 138 2PX -0.00003 0.00004 -0.00005 0.00001 0.00000 139 2PY -0.00007 0.00004 -0.00001 0.00001 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 141 3S 0.00110 0.00355 0.00130 0.00052 0.00019 142 3PX -0.00003 -0.00003 -0.00074 0.00046 0.00005 143 3PY 0.00055 -0.00014 0.00084 0.00036 -0.00018 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00057 145 4XX -0.00013 -0.00837 -0.00024 -0.00024 0.00001 146 4YY -0.00005 -0.00837 -0.00011 -0.00014 -0.00005 147 4ZZ -0.00003 -0.00836 -0.00005 0.00003 -0.00011 148 4XY -0.00003 0.00000 0.00019 -0.00025 0.00001 149 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00033 6 7 8 9 10 O O O O O Eigenvalues -- -10.40387 -1.23883 -1.17382 -0.92218 -0.91703 1 1 C 1S 0.88172 -0.02529 -0.05239 0.08838 -0.13652 2 2S 0.04413 0.04594 0.09971 -0.17347 0.26795 3 2PX 0.00003 -0.00474 0.00261 0.01425 0.00028 4 2PY 0.00055 0.01904 0.03828 0.01404 0.03709 5 2PZ 0.00059 0.02638 0.05347 -0.03558 0.00611 6 3S -0.01332 0.01490 0.03084 -0.14453 0.22601 7 3PX 0.00004 -0.00048 0.00146 0.00114 0.00096 8 3PY -0.00108 -0.00023 -0.00349 0.00194 0.00480 9 3PZ -0.00036 -0.00050 -0.00363 -0.00401 0.00010 10 4XX -0.00789 -0.00225 -0.00658 0.00490 -0.00805 11 4YY -0.00794 -0.00019 -0.00020 0.00696 -0.00369 12 4ZZ -0.00791 0.00283 0.00537 -0.00032 -0.00653 13 4XY -0.00001 -0.00069 0.00013 0.00096 -0.00023 14 4XZ 0.00000 -0.00075 0.00025 0.00143 -0.00011 15 4YZ -0.00009 0.00491 0.00926 -0.00122 0.00353 16 2 H 1S -0.00010 0.01192 0.01905 -0.06612 0.08134 17 2S 0.00196 0.00192 0.00161 -0.01692 0.01551 18 3PX -0.00013 0.00066 0.00263 -0.00509 0.00681 19 3PY -0.00003 0.00131 0.00179 -0.00321 0.00517 20 3PZ 0.00001 0.00053 0.00036 -0.00047 -0.00040 21 3 H 1S -0.00002 0.00938 0.02148 -0.04323 0.09815 22 2S 0.00249 0.00232 0.00332 -0.00618 0.02620 23 3PX -0.00001 -0.00011 0.00002 0.00039 -0.00005 24 3PY 0.00013 -0.00067 -0.00117 0.00322 -0.00498 25 3PZ -0.00008 0.00140 0.00296 -0.00411 0.00764 26 4 H 1S -0.00013 0.00847 0.02222 -0.05744 0.08271 27 2S 0.00196 0.00170 0.00273 -0.01346 0.01760 28 3PX 0.00015 -0.00102 -0.00244 0.00508 -0.00685 29 3PY -0.00004 0.00088 0.00210 -0.00261 0.00516 30 3PZ 0.00002 0.00033 0.00053 -0.00044 -0.00048 31 5 C 1S 0.45659 -0.02529 -0.05239 0.08851 0.13647 32 2S 0.02261 0.04594 0.09971 -0.17373 -0.26786 33 2PX 0.00001 -0.00473 0.00261 0.01425 -0.00033 34 2PY 0.00034 0.01897 0.03816 0.01410 -0.03708 35 2PZ -0.00023 -0.02643 -0.05356 0.03555 0.00617 36 3S -0.00591 0.01491 0.03084 -0.14474 -0.22594 37 3PX 0.00003 -0.00047 0.00146 0.00114 -0.00096 38 3PY -0.00105 -0.00023 -0.00348 0.00194 -0.00480 39 3PZ -0.00060 0.00050 0.00364 0.00400 0.00011 40 4XX -0.00418 -0.00225 -0.00658 0.00491 0.00805 41 4YY -0.00421 -0.00021 -0.00024 0.00697 0.00370 42 4ZZ -0.00408 0.00285 0.00540 -0.00032 0.00652 43 4XY -0.00001 -0.00069 0.00013 0.00096 0.00023 44 4XZ 0.00000 0.00075 -0.00025 -0.00143 -0.00010 45 4YZ 0.00006 -0.00490 -0.00925 0.00120 0.00353 46 6 H 1S -0.00017 0.00847 0.02222 -0.05752 -0.08269 47 2S 0.00070 0.00170 0.00274 -0.01348 -0.01760 48 3PX 0.00009 -0.00102 -0.00244 0.00509 0.00685 49 3PY 0.00000 0.00088 0.00210 -0.00262 -0.00516 50 3PZ 0.00003 -0.00033 -0.00053 0.00045 -0.00047 51 7 H 1S 0.00003 0.00938 0.02148 -0.04332 -0.09814 52 2S 0.00166 0.00232 0.00333 -0.00620 -0.02620 53 3PX -0.00001 -0.00011 0.00002 0.00039 0.00005 54 3PY 0.00006 -0.00067 -0.00117 0.00323 0.00500 55 3PZ 0.00003 -0.00140 -0.00296 0.00411 0.00762 56 8 H 1S -0.00014 0.01192 0.01906 -0.06620 -0.08129 57 2S 0.00069 0.00192 0.00161 -0.01694 -0.01550 58 3PX -0.00008 0.00066 0.00264 -0.00510 -0.00681 59 3PY 0.00000 0.00131 0.00179 -0.00321 -0.00517 60 3PZ 0.00004 -0.00053 -0.00036 0.00048 -0.00039 61 9 C 1S 0.00060 -0.02284 -0.05864 -0.14158 0.00011 62 2S -0.00052 0.04497 0.10947 0.27787 -0.00021 63 2PX 0.00000 -0.02524 -0.05522 -0.03277 0.00001 64 2PY 0.00011 -0.01719 -0.04417 0.00641 -0.00004 65 2PZ 0.00005 0.00002 0.00005 -0.00003 -0.04599 66 3S 0.00214 0.00258 0.04191 0.23945 -0.00019 67 3PX -0.00021 0.01005 -0.00179 -0.00608 0.00000 68 3PY -0.00119 -0.00004 0.00373 0.00173 -0.00001 69 3PZ -0.00048 0.00000 -0.00001 0.00000 -0.00677 70 4XX -0.00018 0.00221 0.00475 -0.00288 0.00000 71 4YY -0.00009 0.00058 -0.00006 -0.00856 0.00001 72 4ZZ -0.00014 -0.00259 -0.00689 -0.00782 0.00000 73 4XY 0.00008 0.00428 0.01022 0.00188 0.00000 74 4XZ 0.00002 -0.00001 -0.00001 0.00000 0.00407 75 4YZ 0.00004 0.00000 -0.00001 0.00000 0.00253 76 10 H 1S -0.00012 0.00979 0.02319 0.09655 0.01563 77 2S -0.00014 0.00200 0.00299 0.02320 0.00796 78 3PX 0.00000 -0.00049 -0.00042 -0.00019 -0.00006 79 3PY 0.00005 -0.00081 -0.00240 -0.00500 -0.00086 80 3PZ 0.00006 0.00105 0.00259 0.00780 0.00006 81 11 H 1S -0.00003 0.00979 0.02319 0.09654 -0.01577 82 2S 0.00030 0.00199 0.00299 0.02320 -0.00800 83 3PX 0.00001 -0.00049 -0.00042 -0.00019 0.00006 84 3PY 0.00002 -0.00081 -0.00240 -0.00502 0.00086 85 3PZ -0.00004 -0.00105 -0.00259 -0.00779 0.00006 86 12 H 1S -0.00020 0.00822 0.02429 0.08175 -0.00008 87 2S -0.00055 -0.00143 0.00551 0.01686 -0.00002 88 3PX 0.00002 -0.00141 -0.00325 -0.00717 0.00001 89 3PY 0.00006 0.00028 0.00137 0.00500 -0.00001 90 3PZ 0.00003 0.00000 0.00000 -0.00001 -0.00108 91 13 C 1S -0.00002 -0.09262 -0.00632 -0.04118 -0.00004 92 2S -0.00061 0.18113 0.01191 0.08489 0.00009 93 2PX -0.00004 -0.04815 0.11304 0.03217 0.00003 94 2PY 0.00010 -0.08279 0.00395 0.04188 -0.00010 95 2PZ 0.00005 0.00009 0.00000 -0.00007 -0.05208 96 3S 0.00257 0.03788 0.00196 0.06181 0.00008 97 3PX 0.00019 0.00059 -0.00070 0.00869 0.00001 98 3PY -0.00137 0.01871 -0.00463 0.01426 -0.00001 99 3PZ -0.00055 0.00000 -0.00001 -0.00001 -0.00598 100 4XX -0.00013 0.00975 0.00103 0.00182 0.00000 101 4YY -0.00011 0.00024 -0.00008 -0.00693 0.00001 102 4ZZ -0.00016 -0.01439 0.00099 -0.00138 -0.00001 103 4XY -0.00008 0.00947 -0.01826 0.00044 -0.00001 104 4XZ -0.00002 -0.00001 0.00002 0.00000 -0.00407 105 4YZ 0.00003 -0.00002 0.00000 0.00001 0.00258 106 14 H 1S -0.00003 0.03197 0.00599 0.03822 -0.01753 107 2S 0.00026 0.00193 0.00285 0.01076 -0.00983 108 3PX 0.00000 -0.00075 0.00117 0.00049 -0.00007 109 3PY 0.00003 -0.00423 0.00006 -0.00125 0.00097 110 3PZ -0.00005 -0.00396 -0.00038 -0.00283 0.00008 111 15 H 1S -0.00013 0.03197 0.00600 0.03824 0.01757 112 2S -0.00022 0.00193 0.00284 0.01078 0.00983 113 3PX 0.00001 -0.00076 0.00117 0.00049 0.00007 114 3PY 0.00007 -0.00422 0.00006 -0.00124 -0.00097 115 3PZ 0.00006 0.00397 0.00038 0.00284 0.00008 116 16 O 1S 0.00002 -0.17250 0.10800 0.00615 0.00002 117 2S 0.00013 0.37753 -0.23910 -0.01566 -0.00004 118 2PX -0.00006 0.02376 0.02084 -0.00036 0.00010 119 2PY 0.00003 0.09510 -0.05969 0.01896 -0.00003 120 2PZ 0.00000 0.00006 -0.00005 -0.00003 -0.01742 121 3S -0.00124 0.36713 -0.23547 -0.01209 -0.00006 122 3PX -0.00007 0.02783 -0.00430 0.00440 0.00004 123 3PY -0.00030 0.04415 -0.02585 0.01144 -0.00002 124 3PZ 0.00007 0.00001 -0.00001 -0.00002 -0.01018 125 4XX 0.00002 0.00422 -0.00018 -0.00042 0.00000 126 4YY 0.00005 0.00286 -0.00150 0.00127 0.00000 127 4ZZ 0.00003 -0.00973 0.00552 -0.00120 0.00000 128 4XY 0.00004 0.00677 -0.00099 0.00247 0.00000 129 4XZ -0.00001 -0.00001 0.00001 0.00000 -0.00149 130 4YZ 0.00003 0.00000 0.00000 0.00000 -0.00085 131 17 H 1S 0.00017 0.10708 -0.08209 -0.00030 -0.00007 132 2S 0.00007 0.00723 -0.01026 0.00042 -0.00002 133 3PX 0.00005 0.01710 -0.01225 0.00011 -0.00001 134 3PY -0.00002 -0.00741 0.00537 0.00032 0.00000 135 3PZ -0.00001 -0.00003 0.00002 0.00000 -0.00039 136 18 N 1S -0.00004 -0.08809 -0.16302 0.00552 -0.00001 137 2S 0.00036 0.17680 0.33741 -0.01236 0.00002 138 2PX 0.00000 -0.02657 0.02169 0.07960 -0.00013 139 2PY -0.00001 0.00739 -0.00004 0.22425 -0.00036 140 2PZ -0.00001 -0.00001 0.00000 -0.00038 -0.24007 141 3S 0.00060 0.21236 0.38129 -0.01623 0.00003 142 3PX 0.00014 -0.01631 0.01200 0.03780 -0.00007 143 3PY -0.00056 0.01231 -0.00198 0.11334 -0.00019 144 3PZ -0.00018 -0.00003 0.00001 -0.00020 -0.12459 145 4XX 0.00003 0.00155 -0.00685 0.01039 0.00000 146 4YY -0.00016 -0.00277 -0.00375 0.00132 0.00003 147 4ZZ -0.00035 -0.00415 -0.00347 -0.01108 -0.00003 148 4XY 0.00002 -0.00245 0.00156 0.00546 -0.00001 149 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00029 150 4YZ -0.00011 0.00000 0.00000 -0.00001 0.01331 11 12 13 14 15 O O O O O Eigenvalues -- -0.90691 -0.79693 -0.73181 -0.69967 -0.69917 1 1 C 1S 0.03734 0.07605 0.01754 -0.04625 0.01994 2 2S -0.07254 -0.15216 -0.03568 0.09224 -0.03965 3 2PX -0.03983 -0.00381 -0.06778 0.01902 0.12072 4 2PY 0.01009 0.06817 -0.00661 -0.16432 -0.01364 5 2PZ -0.00847 0.10002 0.04786 -0.08967 0.12014 6 3S -0.06471 -0.18100 -0.05040 0.15405 -0.06479 7 3PX -0.00455 -0.00222 -0.02568 0.01008 0.04446 8 3PY -0.00179 0.01124 -0.00290 -0.04858 -0.01230 9 3PZ -0.00205 0.01390 0.00977 -0.01509 0.03418 10 4XX 0.00169 -0.00208 0.00235 0.00618 0.00071 11 4YY 0.00322 0.00444 -0.00108 -0.00714 -0.00322 12 4ZZ 0.00078 0.01096 0.00241 -0.00712 0.00628 13 4XY -0.00232 0.00023 0.00025 0.00019 -0.00140 14 4XZ -0.00375 -0.00010 -0.00431 0.00054 0.00612 15 4YZ 0.00027 0.01117 0.00257 -0.00959 0.00615 16 2 H 1S -0.01515 -0.07715 0.01961 0.08016 -0.06617 17 2S -0.00437 -0.02611 0.01654 0.03670 -0.03988 18 3PX -0.00188 -0.00525 -0.00131 0.00530 -0.00151 19 3PY -0.00079 -0.00251 0.00081 0.00086 -0.00296 20 3PZ -0.00032 0.00126 0.00176 -0.00130 0.00114 21 3 H 1S -0.01998 -0.08205 -0.03775 0.02557 -0.07414 22 2S -0.00270 -0.03499 -0.02132 0.00187 -0.04253 23 3PX -0.00101 0.00004 -0.00075 0.00038 0.00177 24 3PY 0.00149 0.00414 0.00103 -0.00468 0.00207 25 3PZ -0.00169 -0.00405 -0.00157 0.00025 -0.00246 26 4 H 1S -0.04172 -0.08080 -0.04006 0.09528 0.04232 27 2S -0.01613 -0.03192 -0.01780 0.04533 0.03240 28 3PX 0.00233 0.00491 0.00157 -0.00519 0.00047 29 3PY -0.00198 -0.00268 -0.00179 0.00148 0.00146 30 3PZ -0.00016 0.00110 0.00054 -0.00134 0.00272 31 5 C 1S 0.03721 0.07605 0.01742 0.04546 0.02179 32 2S -0.07228 -0.15217 -0.03544 -0.09065 -0.04333 33 2PX -0.03983 -0.00382 -0.06767 -0.02415 0.11990 34 2PY 0.01014 0.06793 -0.00695 0.16446 -0.00725 35 2PZ 0.00844 -0.10019 -0.04772 -0.08547 -0.12368 36 3S -0.06448 -0.18102 -0.05009 -0.15146 -0.07094 37 3PX -0.00455 -0.00222 -0.02562 -0.01197 0.04406 38 3PY -0.00178 0.01121 -0.00298 0.04895 -0.01040 39 3PZ 0.00205 -0.01393 -0.00974 -0.01392 -0.03474 40 4XX 0.00168 -0.00208 0.00235 -0.00620 0.00046 41 4YY 0.00321 0.00439 -0.00110 0.00721 -0.00295 42 4ZZ 0.00078 0.01100 0.00241 0.00691 0.00659 43 4XY -0.00231 0.00023 0.00027 -0.00013 -0.00142 44 4XZ 0.00375 0.00010 0.00431 0.00081 -0.00609 45 4YZ -0.00028 -0.01115 -0.00255 -0.00935 -0.00651 46 6 H 1S -0.04163 -0.08081 -0.03985 -0.09705 0.03845 47 2S -0.01612 -0.03193 -0.01772 -0.04667 0.03053 48 3PX 0.00233 0.00491 0.00156 0.00517 0.00068 49 3PY -0.00198 -0.00268 -0.00178 -0.00154 0.00139 50 3PZ 0.00016 -0.00109 -0.00053 -0.00123 -0.00277 51 7 H 1S -0.01989 -0.08206 -0.03768 -0.02277 -0.07510 52 2S -0.00268 -0.03499 -0.02131 -0.00027 -0.04258 53 3PX -0.00101 0.00004 -0.00075 -0.00046 0.00175 54 3PY 0.00149 0.00415 0.00103 0.00459 0.00226 55 3PZ 0.00168 0.00404 0.00157 0.00015 0.00246 56 8 H 1S -0.01507 -0.07716 0.01971 -0.07732 -0.06940 57 2S -0.00435 -0.02612 0.01659 -0.03500 -0.04136 58 3PX -0.00188 -0.00525 -0.00129 -0.00524 -0.00172 59 3PY -0.00079 -0.00251 0.00081 -0.00074 -0.00300 60 3PZ 0.00032 -0.00125 -0.00176 -0.00126 -0.00118 61 9 C 1S 0.09586 0.06207 -0.04692 -0.00027 0.01009 62 2S -0.18881 -0.12380 0.09500 0.00053 -0.01901 63 2PX -0.02257 -0.09663 0.11727 -0.00095 0.06161 64 2PY 0.03556 -0.08176 0.06155 0.00366 -0.16477 65 2PZ -0.00002 0.00010 -0.00014 0.15301 0.00333 66 3S -0.17156 -0.15045 0.14272 0.00103 -0.03944 67 3PX -0.00235 -0.01303 0.03380 -0.00056 0.03195 68 3PY 0.00681 -0.01312 0.00612 0.00129 -0.05936 69 3PZ -0.00001 0.00001 -0.00003 0.05569 0.00122 70 4XX 0.00760 0.00985 -0.00704 0.00000 -0.00051 71 4YY 0.00056 0.00498 -0.00243 -0.00018 0.00917 72 4ZZ 0.00517 -0.00314 0.00219 0.00014 -0.00681 73 4XY -0.00152 0.01160 -0.00810 -0.00007 0.00175 74 4XZ 0.00000 -0.00001 0.00001 -0.00780 -0.00016 75 4YZ 0.00001 -0.00001 0.00000 0.00226 0.00002 76 10 H 1S -0.05642 -0.07342 0.05462 -0.06765 -0.06200 77 2S -0.01146 -0.03222 0.02113 -0.04485 -0.03586 78 3PX -0.00082 -0.00097 0.00207 0.00094 0.00130 79 3PY 0.00380 0.00221 -0.00150 0.00263 0.00007 80 3PZ -0.00453 -0.00436 0.00358 -0.00068 -0.00290 81 11 H 1S -0.05641 -0.07341 0.05456 0.07029 -0.05919 82 2S -0.01145 -0.03222 0.02109 0.04635 -0.03401 83 3PX -0.00083 -0.00097 0.00207 -0.00098 0.00126 84 3PY 0.00382 0.00222 -0.00150 -0.00264 -0.00003 85 3PZ 0.00452 0.00435 -0.00358 -0.00080 0.00287 86 12 H 1S -0.08115 -0.06910 0.07161 -0.00121 0.06782 87 2S -0.02353 -0.02985 0.02672 -0.00081 0.04423 88 3PX 0.00587 0.00326 -0.00278 0.00005 -0.00297 89 3PY -0.00347 -0.00362 0.00378 0.00004 -0.00133 90 3PZ 0.00001 0.00001 -0.00001 0.00211 0.00004 91 13 C 1S -0.14036 0.07591 0.02678 0.00093 -0.04633 92 2S 0.28856 -0.15862 -0.05024 -0.00199 0.09878 93 2PX 0.08148 0.07767 -0.07738 0.00454 -0.23054 94 2PY -0.00946 -0.08595 -0.28267 -0.00138 0.07069 95 2PZ 0.00003 0.00014 -0.00013 0.25991 0.00505 96 3S 0.24034 -0.18028 -0.07774 -0.00309 0.15342 97 3PX 0.02210 0.00407 -0.01594 0.00120 -0.06181 98 3PY 0.00521 -0.02161 -0.09410 -0.00049 0.02531 99 3PZ 0.00000 0.00003 -0.00007 0.09842 0.00193 100 4XX -0.00898 0.01387 0.00042 0.00017 -0.00901 101 4YY -0.00397 0.00358 0.01796 0.00003 -0.00015 102 4ZZ -0.00792 -0.00211 -0.01312 -0.00002 0.00029 103 4XY -0.00797 -0.01033 0.00977 -0.00036 0.01814 104 4XZ 0.00001 0.00001 0.00001 0.00570 0.00010 105 4YZ 0.00000 -0.00001 -0.00004 0.00330 0.00008 106 14 H 1S 0.09484 -0.08565 -0.10423 0.11041 0.05871 107 2S 0.02143 -0.03501 -0.05494 0.07145 0.02117 108 3PX 0.00032 0.00073 -0.00111 0.00085 -0.00334 109 3PY -0.00503 0.00256 0.00043 -0.00436 -0.00129 110 3PZ -0.00737 0.00512 0.00545 -0.00146 -0.00375 111 15 H 1S 0.09483 -0.08566 -0.10389 -0.11281 0.05426 112 2S 0.02141 -0.03502 -0.05474 -0.07231 0.01829 113 3PX 0.00031 0.00073 -0.00111 -0.00071 -0.00337 114 3PY -0.00501 0.00255 0.00040 0.00440 -0.00111 115 3PZ 0.00739 -0.00512 -0.00545 -0.00163 0.00369 116 16 O 1S 0.05612 -0.02750 -0.01966 -0.00041 0.02195 117 2S -0.12644 0.06193 0.04598 0.00080 -0.04351 118 2PX 0.16181 -0.12586 0.34604 -0.00351 0.18849 119 2PY 0.01170 -0.04456 -0.07482 -0.00282 0.14348 120 2PZ -0.00017 0.00020 -0.00045 0.10534 0.00171 121 3S -0.16126 0.08981 0.06971 0.00176 -0.09355 122 3PX 0.06146 -0.05478 0.16980 -0.00167 0.09026 123 3PY 0.00568 -0.02144 -0.05079 -0.00147 0.07412 124 3PZ -0.00007 0.00009 -0.00021 0.05736 0.00093 125 4XX 0.00348 0.00111 0.00412 0.00009 -0.00446 126 4YY 0.00407 -0.00631 -0.00919 -0.00026 0.01317 127 4ZZ 0.00141 -0.00077 0.00051 0.00000 0.00016 128 4XY 0.01137 -0.00833 0.01308 -0.00022 0.01176 129 4XZ 0.00001 0.00000 0.00001 0.00393 0.00009 130 4YZ -0.00001 0.00001 -0.00003 0.00772 0.00014 131 17 H 1S -0.10437 0.06839 -0.17259 0.00145 -0.07511 132 2S -0.03011 0.02574 -0.08094 0.00080 -0.04155 133 3PX -0.00941 0.00418 -0.00947 0.00003 -0.00127 134 3PY 0.00732 -0.00576 0.00749 -0.00017 0.00865 135 3PZ 0.00002 -0.00001 0.00002 0.00333 0.00007 136 18 N 1S -0.01089 -0.09891 0.00509 0.00011 -0.00500 137 2S 0.02500 0.22833 -0.01019 -0.00026 0.01165 138 2PX -0.22219 0.01601 -0.13049 -0.00501 0.23330 139 2PY 0.08726 0.00257 -0.09520 0.00402 -0.19738 140 2PZ 0.00000 0.00000 -0.00006 0.27315 0.00581 141 3S 0.03584 0.35750 -0.01971 -0.00056 0.02610 142 3PX -0.10827 0.00681 -0.08545 -0.00328 0.15360 143 3PY 0.04564 0.00032 -0.07373 0.00261 -0.12720 144 3PZ 0.00000 0.00001 -0.00002 0.18714 0.00396 145 4XX 0.00254 -0.00402 0.00767 -0.00007 0.00376 146 4YY -0.00035 -0.00635 -0.00420 0.00006 -0.00187 147 4ZZ -0.00425 -0.00663 -0.00277 0.00004 -0.00335 148 4XY -0.01289 0.00140 0.00621 0.00008 -0.00389 149 4XZ 0.00002 0.00000 0.00000 -0.00320 -0.00006 150 4YZ -0.00001 0.00000 -0.00001 0.00883 0.00017 16 17 18 19 20 O O O O O Eigenvalues -- -0.66103 -0.63913 -0.60274 -0.58960 -0.58424 1 1 C 1S -0.01178 0.00572 -0.00159 0.00564 -0.00884 2 2S 0.02171 -0.00972 0.00502 -0.01481 0.01978 3 2PX 0.09384 0.12898 -0.07970 0.21546 -0.02320 4 2PY 0.06831 0.09522 0.20609 -0.14834 0.15558 5 2PZ -0.17929 0.04119 -0.08395 -0.06296 0.01147 6 3S 0.04720 -0.03021 0.00573 -0.01275 0.04066 7 3PX 0.03525 0.07309 -0.03034 0.10452 -0.01037 8 3PY 0.04438 0.03179 0.09625 -0.05169 0.05647 9 3PZ -0.06410 0.00993 -0.05053 -0.01618 -0.00346 10 4XX -0.00039 -0.00507 -0.00922 0.00903 -0.01070 11 4YY 0.00504 0.00251 0.00092 -0.00292 -0.00154 12 4ZZ -0.00663 0.00338 0.00828 -0.00528 0.01113 13 4XY -0.00099 -0.00232 0.00234 -0.00855 0.00192 14 4XZ 0.00411 0.00151 -0.00241 0.00182 0.00053 15 4YZ -0.00752 0.00439 -0.00211 -0.00699 0.00105 16 2 H 1S -0.04843 -0.09755 -0.03790 -0.05598 -0.04577 17 2S -0.02561 -0.05445 -0.03360 -0.02627 -0.05834 18 3PX -0.00130 -0.00229 -0.00251 0.00045 -0.00138 19 3PY -0.00034 -0.00252 0.00188 -0.00404 0.00070 20 3PZ -0.00289 0.00039 -0.00235 -0.00084 -0.00119 21 3 H 1S 0.11287 0.00656 0.11850 -0.01931 0.06550 22 2S 0.06476 0.00460 0.07957 -0.00248 0.05221 23 3PX 0.00155 0.00272 -0.00149 0.00381 -0.00040 24 3PY -0.00265 0.00144 0.00013 -0.00104 0.00133 25 3PZ 0.00336 0.00095 0.00448 -0.00183 0.00332 26 4 H 1S 0.03165 0.02472 -0.11182 0.15786 -0.07123 27 2S 0.02137 0.00817 -0.08209 0.11747 -0.07562 28 3PX -0.00016 0.00082 0.00418 -0.00338 0.00179 29 3PY 0.00224 0.00258 0.00022 0.00308 0.00015 30 3PZ -0.00279 0.00062 -0.00224 -0.00095 -0.00109 31 5 C 1S -0.01171 -0.00575 -0.00158 -0.00564 -0.00884 32 2S 0.02157 0.00976 0.00500 0.01482 0.01978 33 2PX 0.09419 -0.12865 -0.07922 -0.21581 -0.02327 34 2PY 0.06941 -0.09468 0.20620 0.14846 0.15559 35 2PZ 0.17885 0.04213 0.08353 -0.06330 -0.01186 36 3S 0.04687 0.03033 0.00573 0.01273 0.04066 37 3PX 0.03546 -0.07296 -0.03009 -0.10467 -0.01041 38 3PY 0.04474 -0.03152 0.09635 0.05179 0.05649 39 3PZ 0.06394 0.01031 0.05032 -0.01627 0.00332 40 4XX -0.00043 0.00507 -0.00921 -0.00904 -0.01070 41 4YY 0.00509 -0.00247 0.00093 0.00288 -0.00154 42 4ZZ -0.00663 -0.00342 0.00827 0.00532 0.01114 43 4XY -0.00100 0.00232 0.00233 0.00858 0.00193 44 4XZ -0.00411 0.00149 0.00240 0.00180 -0.00053 45 4YZ 0.00746 0.00442 0.00214 -0.00699 -0.00102 46 6 H 1S 0.03151 -0.02467 -0.11158 -0.15814 -0.07130 47 2S 0.02127 -0.00813 -0.08193 -0.11768 -0.07567 48 3PX -0.00015 -0.00082 0.00418 0.00338 0.00180 49 3PY 0.00226 -0.00257 0.00023 -0.00309 0.00015 50 3PZ 0.00279 0.00064 0.00224 -0.00094 0.00109 51 7 H 1S 0.11290 -0.00609 0.11850 0.01940 0.06551 52 2S 0.06480 -0.00432 0.07959 0.00254 0.05222 53 3PX 0.00156 -0.00271 -0.00148 -0.00382 -0.00040 54 3PY -0.00265 -0.00145 0.00012 0.00104 0.00132 55 3PZ -0.00336 0.00094 -0.00448 -0.00183 -0.00333 56 8 H 1S -0.04888 0.09730 -0.03807 0.05609 -0.04573 57 2S -0.02586 0.05428 -0.03369 0.02637 -0.05832 58 3PX -0.00131 0.00228 -0.00251 -0.00045 -0.00138 59 3PY -0.00035 0.00252 0.00188 0.00405 0.00070 60 3PZ 0.00289 0.00039 0.00235 -0.00085 0.00119 61 9 C 1S 0.02311 0.00001 0.00128 0.00000 0.00026 62 2S -0.04370 -0.00002 -0.00500 -0.00001 -0.00171 63 2PX -0.17083 -0.00007 0.27181 0.00017 -0.14844 64 2PY -0.14383 -0.00066 -0.16548 -0.00039 0.27261 65 2PZ 0.00068 -0.23302 0.00046 -0.19378 -0.00031 66 3S -0.09142 -0.00009 -0.00236 0.00001 -0.00533 67 3PX -0.04027 0.00003 0.12205 0.00007 -0.06814 68 3PY -0.05316 -0.00030 -0.09388 -0.00020 0.12038 69 3PZ 0.00029 -0.11293 0.00026 -0.09986 -0.00013 70 4XX 0.00937 0.00001 0.00311 0.00000 -0.01763 71 4YY 0.00110 -0.00001 0.00153 -0.00002 0.00188 72 4ZZ -0.00558 0.00000 -0.00537 0.00002 0.01492 73 4XY 0.01359 0.00002 -0.01264 -0.00001 0.00845 74 4XZ -0.00003 0.00515 0.00002 -0.00185 -0.00001 75 4YZ 0.00000 -0.00496 0.00000 -0.01219 0.00002 76 10 H 1S -0.06668 0.10851 -0.06108 0.10773 0.10802 77 2S -0.03672 0.06598 -0.03342 0.08236 0.09073 78 3PX -0.00240 -0.00014 0.00456 -0.00071 -0.00327 79 3PY 0.00017 -0.00423 -0.00114 -0.00353 0.00103 80 3PZ -0.00383 0.00143 -0.00311 0.00105 0.00447 81 11 H 1S -0.06622 -0.10878 -0.06085 -0.10783 0.10808 82 2S -0.03644 -0.06614 -0.03327 -0.08243 0.09077 83 3PX -0.00240 0.00013 0.00456 0.00072 -0.00327 84 3PY 0.00016 0.00423 -0.00114 0.00353 0.00102 85 3PZ 0.00382 0.00143 0.00311 0.00105 -0.00447 86 12 H 1S -0.05785 0.00005 0.19370 0.00012 -0.18717 87 2S -0.03971 0.00002 0.13081 0.00008 -0.15243 88 3PX 0.00074 0.00000 -0.00526 0.00000 0.00612 89 3PY -0.00427 -0.00001 0.00305 0.00000 0.00080 90 3PZ 0.00001 -0.00408 0.00000 -0.00415 0.00000 91 13 C 1S 0.01494 0.00000 -0.00556 0.00000 0.01527 92 2S -0.02763 0.00000 0.01083 -0.00002 -0.02964 93 2PX -0.06449 -0.00033 -0.00666 0.00006 -0.21378 94 2PY -0.14671 -0.00024 0.01289 0.00003 -0.00385 95 2PZ -0.00024 0.29981 -0.00015 -0.18726 -0.00012 96 3S -0.04797 -0.00003 0.01636 0.00001 -0.08680 97 3PX -0.01093 -0.00014 -0.03249 0.00002 -0.10153 98 3PY -0.06058 -0.00011 -0.01363 0.00000 0.01579 99 3PZ -0.00014 0.14174 -0.00006 -0.07531 -0.00005 100 4XX 0.00905 0.00002 -0.00351 -0.00001 0.00363 101 4YY 0.00195 0.00003 -0.00071 -0.00003 -0.00114 102 4ZZ -0.00782 -0.00004 0.00372 0.00004 -0.00049 103 4XY 0.01365 0.00002 -0.00734 0.00000 0.01121 104 4XZ 0.00002 -0.00684 0.00000 0.00722 -0.00001 105 4YZ -0.00001 0.00721 0.00000 -0.01283 0.00000 106 14 H 1S -0.06189 0.13490 0.01167 -0.10050 -0.01465 107 2S -0.03522 0.08514 0.01404 -0.08844 0.00502 108 3PX -0.00085 -0.00070 -0.00013 -0.00019 -0.00186 109 3PY -0.00018 -0.00530 -0.00045 0.00311 0.00023 110 3PZ 0.00330 -0.00210 -0.00008 0.00133 0.00112 111 15 H 1S -0.06157 -0.13527 0.01179 0.10066 -0.01455 112 2S -0.03504 -0.08535 0.01410 0.08856 0.00510 113 3PX -0.00085 0.00070 -0.00013 0.00019 -0.00186 114 3PY -0.00020 0.00529 -0.00045 -0.00311 0.00022 115 3PZ -0.00330 -0.00213 0.00009 0.00134 -0.00112 116 16 O 1S -0.02145 0.00005 0.02128 -0.00004 0.02839 117 2S 0.05229 -0.00009 -0.04145 0.00008 -0.05734 118 2PX 0.22307 0.00075 -0.08537 -0.00021 0.04856 119 2PY -0.01350 0.00039 0.07646 -0.00022 0.25333 120 2PZ -0.00057 0.21048 0.00000 -0.11369 -0.00026 121 3S 0.07850 -0.00024 -0.11344 0.00015 -0.12308 122 3PX 0.11371 0.00040 -0.05831 -0.00014 0.02429 123 3PY -0.00951 0.00021 0.04216 -0.00013 0.15728 124 3PZ -0.00033 0.12894 -0.00001 -0.06991 -0.00017 125 4XX 0.00104 -0.00001 0.00138 0.00000 -0.00617 126 4YY -0.00324 0.00002 0.00752 -0.00002 0.01762 127 4ZZ 0.00074 0.00001 0.00232 0.00000 -0.00086 128 4XY 0.00992 0.00004 -0.00404 -0.00001 0.00237 129 4XZ 0.00000 0.00576 -0.00001 -0.00177 0.00000 130 4YZ -0.00003 0.01237 0.00000 -0.00879 0.00000 131 17 H 1S -0.10569 -0.00015 0.05391 -0.00003 0.02244 132 2S -0.06227 -0.00011 0.03068 -0.00001 0.00406 133 3PX -0.00425 0.00001 0.00245 -0.00001 0.00471 134 3PY 0.00498 0.00002 -0.00012 -0.00001 0.00653 135 3PZ 0.00000 0.00667 -0.00001 -0.00391 -0.00001 136 18 N 1S 0.00325 0.00001 -0.00379 0.00000 -0.01032 137 2S -0.00583 -0.00002 0.00778 0.00000 0.02154 138 2PX 0.18010 0.00021 -0.09703 0.00003 0.06413 139 2PY 0.25686 0.00019 -0.11406 0.00014 -0.19989 140 2PZ 0.00021 -0.14376 0.00002 0.22270 0.00027 141 3S -0.02008 -0.00005 0.02254 0.00000 0.06737 142 3PX 0.11160 0.00016 -0.06021 0.00001 0.01984 143 3PY 0.15755 0.00012 -0.05460 0.00008 -0.08550 144 3PZ 0.00017 -0.09335 -0.00002 0.13494 0.00010 145 4XX 0.00558 0.00003 0.00320 0.00000 -0.01439 146 4YY -0.00932 -0.00003 -0.01732 -0.00003 -0.00121 147 4ZZ 0.00395 0.00001 0.01331 0.00003 0.01276 148 4XY 0.00221 -0.00002 -0.00273 -0.00001 0.00664 149 4XZ 0.00003 -0.01783 0.00002 -0.00959 -0.00001 150 4YZ 0.00002 0.00132 0.00005 -0.01167 0.00002 21 22 23 24 25 O O O O O Eigenvalues -- -0.57459 -0.57120 -0.57101 -0.54093 -0.46625 1 1 C 1S -0.00488 -0.00856 -0.00074 -0.00192 0.00000 2 2S 0.01186 0.02011 0.00077 0.00212 0.00511 3 2PX 0.22527 -0.03664 -0.25905 -0.03791 -0.03239 4 2PY 0.07391 -0.18147 -0.04810 -0.12582 -0.04541 5 2PZ 0.09336 0.27755 0.00218 -0.02339 -0.01161 6 3S 0.01789 0.03248 0.00639 0.02707 -0.03478 7 3PX 0.10529 -0.01813 -0.12030 -0.01778 -0.01214 8 3PY 0.03028 -0.08903 -0.02541 -0.07987 -0.06048 9 3PZ 0.03414 0.11374 0.00325 -0.00793 -0.01406 10 4XX -0.00340 0.00855 0.00154 0.00533 0.00015 11 4YY 0.00110 -0.00045 0.00096 0.00216 -0.00025 12 4ZZ 0.00202 -0.00904 -0.00247 -0.00869 -0.00183 13 4XY -0.01167 0.00154 0.01846 0.00000 0.00122 14 4XZ 0.00115 0.00000 0.00272 -0.00134 0.00046 15 4YZ 0.00747 0.01801 0.00053 -0.00015 -0.00205 16 2 H 1S -0.13769 0.09261 0.16345 0.05900 0.02646 17 2S -0.10052 0.06027 0.13094 0.00570 -0.00886 18 3PX -0.00250 0.00363 0.00228 0.00419 0.00263 19 3PY -0.00345 -0.00015 0.00439 -0.00177 -0.00111 20 3PZ 0.00146 0.00444 0.00140 -0.00175 -0.00071 21 3 H 1S -0.02381 -0.21525 -0.02029 -0.04173 -0.00538 22 2S -0.03265 -0.18188 -0.01495 -0.03436 0.01163 23 3PX 0.00350 -0.00053 -0.00483 -0.00065 -0.00119 24 3PY 0.00100 0.00226 -0.00032 -0.00138 0.00052 25 3PZ 0.00025 -0.00527 -0.00085 -0.00177 0.00019 26 4 H 1S 0.09881 0.05744 -0.13192 0.03338 -0.00123 27 2S 0.06871 0.03808 -0.11402 0.02818 -0.01009 28 3PX -0.00062 -0.00318 0.00069 -0.00183 -0.00052 29 3PY 0.00430 -0.00135 -0.00504 -0.00101 -0.00061 30 3PZ 0.00143 0.00459 -0.00094 0.00010 -0.00008 31 5 C 1S 0.00488 0.00857 -0.00067 -0.00193 0.00001 32 2S -0.01186 -0.02013 0.00059 0.00213 -0.00515 33 2PX -0.22536 0.03875 -0.25854 -0.03777 0.03246 34 2PY -0.07378 0.18253 -0.04678 -0.12541 0.04558 35 2PZ 0.09354 0.27708 0.00021 0.02364 -0.01176 36 3S -0.01790 -0.03255 0.00611 0.02717 0.03464 37 3PX -0.10534 0.01909 -0.12005 -0.01770 0.01220 38 3PY -0.03024 0.08951 -0.02476 -0.07964 0.06063 39 3PZ 0.03421 0.11353 -0.00226 0.00810 -0.01424 40 4XX 0.00341 -0.00856 0.00148 0.00532 -0.00014 41 4YY -0.00107 0.00051 0.00096 0.00216 0.00024 42 4ZZ -0.00206 0.00899 -0.00240 -0.00868 0.00185 43 4XY 0.01168 -0.00169 0.01843 0.00000 -0.00121 44 4XZ 0.00112 0.00003 -0.00277 0.00134 0.00046 45 4YZ 0.00747 0.01803 -0.00039 0.00011 -0.00204 46 6 H 1S -0.09881 -0.05640 -0.13221 0.03334 0.00115 47 2S -0.06870 -0.03718 -0.11419 0.02814 0.01000 48 3PX 0.00062 0.00317 0.00071 -0.00182 0.00053 49 3PY -0.00430 0.00140 -0.00502 -0.00100 0.00061 50 3PZ 0.00144 0.00458 0.00099 -0.00010 -0.00008 51 7 H 1S 0.02375 0.21539 -0.01861 -0.04164 0.00545 52 2S 0.03260 0.18200 -0.01352 -0.03434 -0.01158 53 3PX -0.00351 0.00057 -0.00482 -0.00065 0.00119 54 3PY -0.00100 -0.00227 -0.00034 -0.00137 -0.00052 55 3PZ 0.00026 -0.00527 0.00081 0.00177 0.00019 56 8 H 1S 0.13779 -0.09392 0.16266 0.05882 -0.02651 57 2S 0.10060 -0.06131 0.13043 0.00560 0.00902 58 3PX 0.00250 -0.00365 0.00225 0.00417 -0.00264 59 3PY 0.00345 0.00013 0.00438 -0.00176 0.00112 60 3PZ 0.00145 0.00445 -0.00137 0.00176 -0.00072 61 9 C 1S 0.00000 0.00006 -0.01453 -0.00976 0.00000 62 2S 0.00001 -0.00014 0.03423 0.02225 0.00000 63 2PX -0.00001 0.00055 -0.13882 0.01053 -0.00013 64 2PY 0.00031 0.00060 -0.16047 -0.06831 0.00001 65 2PZ 0.31221 -0.05944 -0.00005 0.00005 0.02458 66 3S 0.00001 -0.00022 0.05496 0.02281 0.00004 67 3PX 0.00000 0.00020 -0.04996 0.01912 -0.00009 68 3PY 0.00013 0.00023 -0.06053 -0.02904 0.00001 69 3PZ 0.13873 -0.02448 -0.00003 0.00005 0.03046 70 4XX 0.00001 -0.00002 0.00465 0.00720 -0.00001 71 4YY 0.00005 -0.00001 0.00251 -0.00471 0.00001 72 4ZZ -0.00005 0.00004 -0.00913 -0.00580 0.00001 73 4XY 0.00000 -0.00004 0.01164 -0.00096 0.00001 74 4XZ 0.00067 0.00307 0.00000 0.00000 -0.00045 75 4YZ 0.02091 0.00006 -0.00002 -0.00001 -0.00183 76 10 H 1S -0.17392 0.02361 -0.04552 -0.02648 -0.00698 77 2S -0.14277 0.00858 -0.04750 -0.03451 0.01659 78 3PX 0.00061 0.00045 -0.00210 0.00100 -0.00099 79 3PY 0.00559 -0.00034 -0.00090 -0.00080 0.00037 80 3PZ -0.00173 0.00092 -0.00172 -0.00040 -0.00025 81 11 H 1S 0.17384 -0.02322 -0.04571 -0.02655 0.00700 82 2S 0.14271 -0.00818 -0.04756 -0.03463 -0.01654 83 3PX -0.00060 -0.00043 -0.00210 0.00100 0.00099 84 3PY -0.00559 0.00035 -0.00090 -0.00079 -0.00037 85 3PZ -0.00171 0.00090 0.00173 0.00040 -0.00025 86 12 H 1S 0.00004 0.00004 -0.01592 0.04613 -0.00008 87 2S 0.00003 0.00013 -0.03599 0.03809 -0.00009 88 3PX 0.00000 0.00001 -0.00133 -0.00211 0.00000 89 3PY 0.00001 0.00001 -0.00165 0.00006 0.00000 90 3PZ 0.00511 -0.00094 0.00000 0.00000 0.00050 91 13 C 1S 0.00000 -0.00004 0.00961 -0.00637 -0.00003 92 2S 0.00001 0.00010 -0.02465 0.02772 0.00006 93 2PX 0.00000 0.00055 -0.13511 -0.03953 -0.00004 94 2PY -0.00009 -0.00043 0.11928 -0.21948 -0.00010 95 2PZ -0.05567 0.01385 0.00011 -0.00022 -0.18181 96 3S 0.00001 0.00013 -0.03646 -0.02952 0.00016 97 3PX 0.00000 0.00023 -0.05498 -0.07322 0.00018 98 3PY -0.00003 -0.00017 0.05094 -0.05128 -0.00007 99 3PZ -0.02507 0.00782 0.00006 -0.00008 -0.02613 100 4XX 0.00000 0.00001 -0.00374 0.02827 -0.00005 101 4YY 0.00000 0.00002 -0.00212 -0.01305 -0.00002 102 4ZZ 0.00000 -0.00003 0.00584 -0.01561 0.00007 103 4XY 0.00000 -0.00006 0.01270 -0.00430 0.00001 104 4XZ -0.00296 -0.00282 -0.00003 -0.00001 -0.02148 105 4YZ -0.00068 0.00425 0.00005 -0.00005 -0.03200 106 14 H 1S -0.02137 0.01576 0.03172 -0.09352 -0.15052 107 2S -0.00644 0.02250 0.03142 -0.09912 -0.17977 108 3PX 0.00072 0.00042 -0.00203 -0.00041 -0.00259 109 3PY 0.00061 -0.00090 0.00062 -0.00160 0.00273 110 3PZ 0.00045 0.00038 -0.00132 0.00373 0.00103 111 15 H 1S 0.02134 -0.01598 0.03135 -0.09295 0.15075 112 2S 0.00641 -0.02271 0.03103 -0.09856 0.18004 113 3PX -0.00072 -0.00041 -0.00203 -0.00040 0.00259 114 3PY -0.00060 0.00090 0.00064 -0.00163 -0.00272 115 3PZ 0.00045 0.00037 0.00132 -0.00372 0.00105 116 16 O 1S 0.00001 -0.00001 -0.00072 0.06131 0.00004 117 2S -0.00002 0.00003 -0.00442 -0.12103 -0.00010 118 2PX 0.00000 -0.00026 0.06226 -0.05562 0.00069 119 2PY 0.00008 -0.00008 0.00084 0.46532 -0.00016 120 2PZ 0.00757 -0.00649 -0.00013 0.00009 0.59569 121 3S -0.00004 -0.00004 0.02108 -0.29639 -0.00012 122 3PX 0.00000 -0.00017 0.04524 -0.04090 0.00054 123 3PY 0.00005 -0.00003 -0.00416 0.30106 -0.00011 124 3PZ 0.00913 -0.00653 -0.00009 0.00005 0.44795 125 4XX 0.00000 0.00003 -0.00656 0.00164 -0.00001 126 4YY 0.00000 -0.00001 0.00089 0.02925 -0.00003 127 4ZZ 0.00000 0.00000 -0.00078 -0.00090 0.00004 128 4XY 0.00000 -0.00001 0.00256 -0.00431 0.00003 129 4XZ 0.00028 -0.00050 0.00001 -0.00001 -0.00112 130 4YZ -0.00137 0.00068 0.00000 0.00002 0.02090 131 17 H 1S 0.00001 0.00013 -0.03604 0.12573 0.00009 132 2S 0.00001 0.00009 -0.02086 0.07322 0.00009 133 3PX 0.00000 0.00000 -0.00028 0.00933 0.00003 134 3PY 0.00000 -0.00001 0.00214 0.00806 -0.00001 135 3PZ 0.00012 -0.00008 0.00000 -0.00002 0.01931 136 18 N 1S 0.00000 0.00000 0.00100 -0.01555 0.00006 137 2S 0.00000 0.00001 -0.00330 0.02967 -0.00012 138 2PX 0.00003 -0.00111 0.27767 -0.11708 0.00036 139 2PY -0.00014 -0.00046 0.04825 0.19240 -0.00017 140 2PZ -0.17165 -0.18530 -0.00089 -0.00008 0.02588 141 3S 0.00001 -0.00001 0.00189 0.12640 -0.00044 142 3PX 0.00002 -0.00058 0.14605 -0.08776 0.00028 143 3PY -0.00008 -0.00027 0.02845 0.15300 -0.00033 144 3PZ -0.09172 -0.10193 -0.00049 -0.00018 -0.05621 145 4XX 0.00000 0.00000 0.00045 0.00749 0.00001 146 4YY 0.00002 0.00002 0.00226 -0.00150 -0.00001 147 4ZZ -0.00002 -0.00001 -0.00296 -0.01032 0.00002 148 4XY 0.00000 -0.00008 0.01942 -0.00098 0.00002 149 4XZ -0.00268 0.00007 -0.00002 0.00002 0.00590 150 4YZ 0.00998 0.01216 0.00005 -0.00003 -0.00508 26 27 28 29 30 V V V V V Eigenvalues -- -0.11993 -0.09180 -0.06443 -0.06436 -0.05990 1 1 C 1S -0.03679 -0.02680 0.03930 -0.03612 0.06462 2 2S 0.06574 0.04648 -0.06549 0.06856 -0.08615 3 2PX 0.04445 -0.03717 0.10545 0.01762 -0.08444 4 2PY -0.06161 0.02654 -0.20993 0.01575 -0.04726 5 2PZ -0.13830 0.09516 -0.06631 0.23634 -0.09183 6 3S 0.47873 0.31289 -0.40733 0.31003 -0.93637 7 3PX 0.09072 -0.03156 0.27392 0.02132 -0.21160 8 3PY -0.17804 0.00820 -0.52766 0.02114 -0.13956 9 3PZ -0.38159 0.21822 -0.14306 0.54533 -0.25482 10 4XX -0.01151 -0.00464 -0.00644 -0.00197 -0.00262 11 4YY -0.00610 0.00107 -0.00021 -0.00732 0.00519 12 4ZZ 0.00130 -0.00024 0.01511 0.00054 0.00968 13 4XY 0.00062 0.00638 0.00784 0.00019 -0.00397 14 4XZ -0.00017 0.00539 0.00541 0.00085 -0.00200 15 4YZ 0.01019 -0.00738 0.00431 -0.00994 0.01083 16 2 H 1S -0.01236 0.01734 0.00858 -0.00723 -0.00554 17 2S -0.17520 -0.13870 0.11360 -0.12745 0.08486 18 3PX 0.00351 0.00302 0.00280 0.00070 0.00078 19 3PY -0.00005 -0.00139 -0.00631 0.00210 -0.00147 20 3PZ -0.00516 -0.00016 -0.00397 0.00564 -0.00468 21 3 H 1S -0.00999 0.01642 0.02532 0.03930 0.00474 22 2S -0.40201 0.07238 0.49442 0.47203 0.25154 23 3PX 0.00121 -0.00017 0.00216 0.00013 -0.00164 24 3PY -0.00971 0.00359 -0.00147 0.00608 -0.00240 25 3PZ -0.00225 0.00217 -0.00518 0.00293 -0.00383 26 4 H 1S -0.01410 -0.03748 -0.05322 -0.00569 0.02041 27 2S -0.37650 -0.15204 -0.54928 -0.21556 0.57710 28 3PX -0.00501 0.00040 -0.00382 -0.00199 0.00170 29 3PY -0.00065 0.00158 -0.00297 0.00202 -0.00354 30 3PZ -0.00759 0.00539 -0.00475 0.00566 -0.00216 31 5 C 1S -0.03678 -0.02672 0.03188 0.04329 0.06435 32 2S 0.06571 0.04630 -0.05158 -0.08024 -0.08568 33 2PX 0.04444 -0.03722 0.10692 0.00176 -0.08442 34 2PY -0.06129 0.02622 -0.20332 -0.05418 -0.04678 35 2PZ 0.13855 -0.09483 0.02176 0.24532 0.09030 36 3S 0.47880 0.31227 -0.34232 -0.38735 -0.93398 37 3PX 0.09071 -0.03180 0.27316 0.02864 -0.21185 38 3PY -0.17714 0.00758 -0.51456 -0.11819 -0.13829 39 3PZ 0.38220 -0.21746 0.04057 0.56437 0.25133 40 4XX -0.01151 -0.00462 -0.00669 0.00074 -0.00262 41 4YY -0.00614 0.00111 -0.00158 0.00714 0.00509 42 4ZZ 0.00134 -0.00028 0.01496 0.00238 0.00972 43 4XY 0.00061 0.00635 0.00773 0.00122 -0.00398 44 4XZ 0.00017 -0.00540 -0.00550 -0.00013 0.00201 45 4YZ -0.01018 0.00736 -0.00234 -0.01066 -0.01074 46 6 H 1S -0.01409 -0.03739 -0.05339 -0.00404 0.02047 47 2S -0.37646 -0.15142 -0.58015 0.11416 0.57635 48 3PX -0.00501 0.00041 -0.00412 0.00126 0.00169 49 3PY -0.00063 0.00156 -0.00253 -0.00255 -0.00352 50 3PZ 0.00759 -0.00538 0.00362 0.00647 0.00212 51 7 H 1S -0.01000 0.01636 0.03216 -0.03391 0.00498 52 2S -0.40224 0.07185 0.57329 -0.37008 0.25441 53 3PX 0.00121 -0.00017 0.00214 0.00026 -0.00165 54 3PY -0.00971 0.00358 -0.00030 -0.00625 -0.00235 55 3PZ 0.00228 -0.00218 0.00454 0.00388 0.00382 56 8 H 1S -0.01237 0.01731 0.00710 0.00860 -0.00564 57 2S -0.17526 -0.13880 0.08796 0.14725 0.08373 58 3PX 0.00350 0.00301 0.00288 -0.00017 0.00077 59 3PY -0.00004 -0.00139 -0.00581 -0.00323 -0.00144 60 3PZ 0.00516 0.00017 0.00287 0.00631 0.00464 61 9 C 1S -0.03227 0.04337 0.03624 0.00354 0.07503 62 2S 0.05335 -0.08246 -0.05133 -0.00497 -0.10075 63 2PX 0.16351 0.00426 0.17995 0.01675 0.00623 64 2PY 0.13613 0.00539 -0.12637 -0.01141 0.08721 65 2PZ -0.00013 0.00010 -0.02106 0.22711 -0.00090 66 3S 0.54288 -0.55486 -0.51641 -0.05079 -1.13321 67 3PX 0.42071 -0.14540 0.46724 0.04373 0.03533 68 3PY 0.36023 0.02997 -0.30145 -0.02706 0.27770 69 3PZ -0.00037 0.00019 -0.05389 0.58143 -0.00242 70 4XX 0.00400 0.01181 -0.00642 -0.00057 0.01639 71 4YY -0.00287 0.00053 0.00966 0.00088 0.00328 72 4ZZ -0.01270 -0.00096 0.00355 0.00036 -0.00415 73 4XY 0.01176 -0.01021 0.01066 0.00102 0.00791 74 4XZ -0.00001 0.00001 0.00052 -0.00574 0.00001 75 4YZ -0.00001 0.00000 0.00121 -0.01307 0.00004 76 10 H 1S -0.01841 -0.01431 0.02315 0.05415 -0.00062 77 2S -0.40616 0.17345 0.44822 0.74396 0.28407 78 3PX 0.00817 -0.00286 0.00341 -0.00261 0.00196 79 3PY 0.00280 0.00134 -0.00038 0.00338 0.00368 80 3PZ 0.00583 -0.00120 -0.00354 -0.00227 0.00024 81 11 H 1S -0.01840 -0.01434 0.03275 -0.04885 -0.00022 82 2S -0.40631 0.17289 0.57813 -0.64632 0.28907 83 3PX 0.00817 -0.00285 0.00286 0.00320 0.00194 84 3PY 0.00278 0.00134 0.00026 -0.00338 0.00370 85 3PZ -0.00583 0.00120 0.00390 -0.00156 -0.00024 86 12 H 1S -0.01233 0.05313 -0.04632 -0.00430 0.03532 87 2S -0.35823 0.40046 -0.58177 -0.05307 0.68234 88 3PX 0.00284 0.00243 0.00016 0.00002 0.00459 89 3PY 0.00933 -0.00116 0.00478 0.00045 0.00035 90 3PZ -0.00001 0.00000 -0.00047 0.00502 -0.00002 91 13 C 1S -0.04041 -0.00785 -0.01604 -0.00126 0.07174 92 2S 0.06596 -0.00412 0.05758 0.00495 -0.13181 93 2PX -0.05827 0.22407 0.16641 0.01457 -0.20192 94 2PY 0.19029 0.08097 -0.17688 -0.01598 0.13186 95 2PZ -0.00007 0.00040 -0.02349 0.25312 -0.00085 96 3S 0.59175 0.26451 -0.04054 -0.00676 -0.82719 97 3PX -0.11984 0.66080 0.32723 0.02815 -0.41779 98 3PY 0.42638 0.14103 -0.36917 -0.03359 0.23366 99 3PZ -0.00012 0.00095 -0.05422 0.58289 -0.00177 100 4XX 0.00159 0.01381 -0.00691 -0.00061 0.01552 101 4YY -0.00464 -0.01267 -0.00112 -0.00010 0.00373 102 4ZZ -0.01436 -0.00773 0.00341 0.00034 -0.00727 103 4XY -0.00678 0.02653 0.00500 0.00041 -0.01019 104 4XZ 0.00001 -0.00001 -0.00092 0.00981 -0.00002 105 4YZ -0.00003 -0.00002 0.00097 -0.01023 -0.00001 106 14 H 1S -0.01595 -0.00923 0.02864 -0.03753 0.00330 107 2S -0.49956 -0.21119 0.34582 -0.68014 0.25314 108 3PX -0.00594 0.01196 0.00502 -0.00055 -0.00444 109 3PY 0.00286 0.00002 -0.00324 -0.00367 0.00505 110 3PZ -0.00712 -0.00193 0.00246 -0.00180 -0.00073 111 15 H 1S -0.01588 -0.00907 0.02114 0.04226 0.00316 112 2S -0.49871 -0.20890 0.21316 0.73482 0.24949 113 3PX -0.00594 0.01194 0.00483 0.00142 -0.00445 114 3PY 0.00287 0.00004 -0.00387 0.00302 0.00503 115 3PZ 0.00711 0.00193 -0.00207 -0.00224 0.00073 116 16 O 1S -0.02956 -0.08605 0.00137 0.00010 -0.03538 117 2S 0.05683 0.13155 0.00700 0.00069 0.05289 118 2PX -0.04234 -0.08516 0.00463 0.00020 -0.03629 119 2PY -0.04403 0.23658 0.02673 0.00232 0.02355 120 2PZ 0.00024 0.00009 0.00457 -0.04978 0.00039 121 3S 0.26738 1.02351 -0.03511 -0.00305 0.39537 122 3PX -0.05060 -0.16457 -0.02028 -0.00222 -0.04435 123 3PY -0.03934 0.39454 0.05889 0.00517 0.05458 124 3PZ 0.00028 0.00012 0.01043 -0.11291 0.00064 125 4XX -0.01065 -0.03491 0.01259 0.00110 -0.02731 126 4YY -0.00281 -0.02035 -0.00216 -0.00019 -0.00207 127 4ZZ -0.00946 -0.03503 0.00141 0.00012 -0.01138 128 4XY 0.00719 -0.00152 0.00113 0.00011 0.00190 129 4XZ 0.00001 0.00001 -0.00057 0.00599 0.00000 130 4YZ -0.00001 0.00002 0.00012 -0.00114 -0.00001 131 17 H 1S -0.06290 -0.10022 0.02209 0.00177 -0.09223 132 2S -0.32479 -0.94841 0.06312 0.00490 -0.46880 133 3PX 0.00326 0.00764 -0.00321 -0.00028 0.00831 134 3PY -0.00338 -0.00582 -0.00177 -0.00017 0.00021 135 3PZ -0.00001 -0.00002 0.00027 -0.00281 0.00000 136 18 N 1S -0.07586 0.04961 -0.04540 -0.00468 -0.12947 137 2S 0.13944 -0.07076 0.07341 0.00758 0.21822 138 2PX 0.03272 0.06915 0.16303 0.01482 -0.05473 139 2PY 0.00333 0.01853 -0.14736 -0.01348 0.03189 140 2PZ 0.00000 0.00009 -0.01984 0.21434 -0.00082 141 3S 0.97309 -0.75479 0.63826 0.06558 1.74984 142 3PX 0.05488 0.22667 0.31425 0.02865 -0.04862 143 3PY -0.04712 0.02895 -0.23271 -0.02121 0.02900 144 3PZ 0.00005 0.00024 -0.03807 0.41128 -0.00159 145 4XX -0.01482 -0.01045 0.00883 0.00075 -0.03094 146 4YY -0.00845 0.02676 -0.00813 -0.00079 -0.02150 147 4ZZ -0.00916 0.01545 -0.02786 -0.00275 -0.02013 148 4XY -0.00332 -0.01408 -0.01908 -0.00173 0.00922 149 4XZ 0.00000 -0.00001 0.00015 -0.00135 -0.00002 150 4YZ 0.00000 0.00001 -0.00290 0.03073 -0.00010 31 32 33 34 35 V V V V V Eigenvalues -- -0.04482 -0.02452 -0.01988 -0.01405 -0.00490 1 1 C 1S -0.00089 0.07777 0.10832 0.01801 -0.01628 2 2S -0.00069 -0.11511 -0.15102 -0.01675 0.01973 3 2PX -0.09346 0.01806 -0.01334 -0.10870 0.09240 4 2PY -0.15870 0.04468 -0.09229 -0.04053 -0.06927 5 2PZ -0.02128 0.01738 -0.00218 -0.09384 -0.05855 6 3S 0.08050 -1.21282 -1.76921 -0.34257 0.22954 7 3PX -0.28827 0.15840 -0.06484 -0.40822 0.47883 8 3PY -0.41405 0.00922 -0.31823 -0.11718 -0.12192 9 3PZ -0.05827 0.07154 -0.13568 -0.36784 -0.20460 10 4XX -0.00837 0.00317 0.00119 -0.00391 -0.00627 11 4YY -0.00672 -0.00123 0.01522 -0.01166 -0.00937 12 4ZZ 0.01344 0.01905 0.00506 0.01388 0.00402 13 4XY -0.01218 0.00466 -0.00328 -0.00109 0.01081 14 4XZ -0.00927 -0.00249 -0.00087 0.01183 -0.01128 15 4YZ -0.00267 -0.00612 0.01017 0.00291 0.00163 16 2 H 1S -0.08579 0.01045 0.01577 -0.02186 0.01437 17 2S -0.75381 0.62114 0.45666 -0.34801 0.22420 18 3PX 0.00286 -0.00351 -0.00043 0.00025 0.00202 19 3PY 0.00109 -0.00233 -0.00489 0.00209 -0.00019 20 3PZ -0.00056 0.00416 -0.00383 -0.00780 0.00441 21 3 H 1S 0.03811 0.07091 -0.00878 0.02131 0.00435 22 2S 0.31110 0.61933 0.80087 -0.05369 -0.15016 23 3PX -0.00233 0.00332 -0.00060 -0.00608 0.01011 24 3PY -0.00274 -0.00189 0.00425 -0.00751 -0.00440 25 3PZ -0.00437 -0.00538 -0.00383 -0.00567 -0.00292 26 4 H 1S 0.01663 -0.02433 0.03725 -0.02074 -0.05470 27 2S 0.01958 0.33880 0.61639 0.40178 -0.64928 28 3PX -0.00374 0.00478 0.00050 0.00137 -0.00092 29 3PY -0.00475 -0.00088 -0.00616 0.00108 0.00463 30 3PZ -0.00281 0.00251 -0.00457 0.00352 -0.00712 31 5 C 1S -0.00095 0.07767 -0.10841 0.01783 -0.01537 32 2S -0.00061 -0.11495 0.15113 -0.01651 0.01774 33 2PX -0.09354 0.01796 0.01355 -0.10811 0.10186 34 2PY -0.15863 0.04468 0.09239 -0.04004 -0.06665 35 2PZ 0.02146 -0.01773 -0.00255 0.09428 0.05593 36 3S 0.08121 -1.21141 1.77089 -0.33925 0.21781 37 3PX -0.28859 0.15798 0.06554 -0.40581 0.51445 38 3PY -0.41385 0.00912 0.31843 -0.11534 -0.10987 39 3PZ 0.05871 -0.07226 -0.13706 0.36886 0.19769 40 4XX -0.00837 0.00317 -0.00116 -0.00392 -0.00594 41 4YY -0.00672 -0.00122 -0.01515 -0.01169 -0.00924 42 4ZZ 0.01342 0.01902 -0.00515 0.01388 0.00396 43 4XY -0.01217 0.00464 0.00328 -0.00099 0.01270 44 4XZ 0.00930 0.00249 -0.00087 -0.01186 0.01084 45 4YZ 0.00274 0.00620 0.01019 -0.00284 -0.00158 46 6 H 1S 0.01667 -0.02428 -0.03717 -0.02120 -0.05979 47 2S 0.01953 0.33873 -0.61722 0.39817 -0.67952 48 3PX -0.00374 0.00477 -0.00051 0.00137 -0.00080 49 3PY -0.00475 -0.00089 0.00615 0.00110 0.00508 50 3PZ 0.00282 -0.00251 -0.00458 -0.00353 0.00691 51 7 H 1S 0.03816 0.07098 0.00861 0.02122 0.00406 52 2S 0.31146 0.61946 -0.80166 -0.05647 -0.14573 53 3PX -0.00234 0.00332 0.00060 -0.00606 0.01047 54 3PY -0.00272 -0.00188 -0.00424 -0.00751 -0.00425 55 3PZ 0.00437 0.00539 -0.00384 0.00568 0.00294 56 8 H 1S -0.08585 0.01035 -0.01567 -0.02149 0.02127 57 2S -0.75446 0.62001 -0.45624 -0.34587 0.27986 58 3PX 0.00286 -0.00351 0.00043 0.00025 0.00189 59 3PY 0.00110 -0.00233 0.00488 0.00210 -0.00051 60 3PZ 0.00055 -0.00416 -0.00385 0.00781 -0.00430 61 9 C 1S -0.10702 -0.05482 0.00001 0.01325 0.03782 62 2S 0.17504 0.07331 -0.00001 -0.01540 -0.08248 63 2PX -0.16468 -0.08086 0.00014 -0.09452 -0.25058 64 2PY -0.15873 -0.01049 0.00000 0.16459 -0.10677 65 2PZ 0.00008 -0.00015 0.13504 0.00040 0.00678 66 3S 1.42271 0.87403 -0.00029 -0.23335 -0.45222 67 3PX -0.49308 -0.19999 0.00056 -0.36711 -0.80697 68 3PY -0.35065 -0.23377 -0.00014 0.66032 -0.34834 69 3PZ 0.00010 -0.00020 0.36212 0.00108 0.02698 70 4XX -0.00592 -0.01856 -0.00001 0.00481 0.01287 71 4YY -0.01132 0.00135 0.00000 0.01509 0.00247 72 4ZZ -0.00527 0.00654 0.00001 -0.01851 0.00848 73 4XY -0.01758 -0.00205 0.00003 -0.00638 -0.01945 74 4XZ 0.00003 0.00001 0.01511 0.00000 -0.00011 75 4YZ 0.00002 0.00004 0.00529 -0.00011 -0.00114 76 10 H 1S -0.01745 0.02619 -0.02701 -0.02557 0.01209 77 2S -0.38661 -0.20542 0.31389 -0.36492 0.41642 78 3PX -0.00849 0.00063 -0.00752 -0.00205 -0.00960 79 3PY -0.00540 -0.00414 -0.00052 0.00780 -0.00019 80 3PZ 0.00128 0.00026 -0.00279 0.00698 -0.00480 81 11 H 1S -0.01736 0.02637 0.02708 -0.02598 0.00429 82 2S -0.38578 -0.20415 -0.31274 -0.36948 0.35564 83 3PX -0.00849 0.00064 0.00753 -0.00205 -0.00973 84 3PY -0.00539 -0.00413 0.00050 0.00776 -0.00066 85 3PZ -0.00127 -0.00025 -0.00278 -0.00701 0.00483 86 12 H 1S 0.03654 -0.05991 -0.00007 0.04927 0.08879 87 2S -0.32121 -0.34123 -0.00095 0.89674 0.88770 88 3PX -0.00610 -0.00515 0.00000 0.00057 0.00360 89 3PY -0.00183 -0.00650 0.00001 -0.00514 -0.00711 90 3PZ 0.00000 0.00000 0.00422 0.00003 0.00032 91 13 C 1S 0.04355 -0.09782 0.00005 -0.04806 0.01901 92 2S -0.07100 0.16103 -0.00008 0.06622 0.00621 93 2PX -0.04348 -0.01350 -0.00026 0.24976 -0.04183 94 2PY -0.02203 0.12101 0.00004 -0.09553 0.15023 95 2PZ 0.00005 0.00013 0.14870 -0.00020 -0.00708 96 3S -0.62944 1.46218 -0.00093 0.87321 -0.37368 97 3PX -0.04709 -0.00695 -0.00101 0.81348 0.02458 98 3PY -0.03332 0.26390 -0.00020 -0.17035 0.91701 99 3PZ 0.00014 0.00032 0.33914 -0.00083 -0.02019 100 4XX -0.00589 -0.00644 0.00001 -0.00882 0.00497 101 4YY 0.01269 -0.00510 0.00001 0.00369 0.01080 102 4ZZ 0.00262 -0.00971 0.00000 0.00207 -0.02688 103 4XY -0.00508 -0.00390 -0.00004 0.02046 -0.00022 104 4XZ 0.00000 0.00000 -0.01511 -0.00005 -0.00031 105 4YZ -0.00003 -0.00002 0.00934 0.00009 0.00084 106 14 H 1S 0.03050 -0.03452 0.03864 -0.00356 -0.05339 107 2S 0.35012 -0.85845 -0.28955 -0.23517 -0.37181 108 3PX -0.00115 -0.00182 -0.00747 0.00802 0.00113 109 3PY 0.00222 -0.00252 0.00096 -0.00168 0.00897 110 3PZ 0.00145 -0.00545 -0.00308 -0.00005 -0.00799 111 15 H 1S 0.03054 -0.03444 -0.03854 -0.00407 -0.05896 112 2S 0.35032 -0.85701 0.29099 -0.23814 -0.42003 113 3PX -0.00115 -0.00183 0.00746 0.00807 0.00144 114 3PY 0.00222 -0.00249 -0.00097 -0.00172 0.00859 115 3PZ -0.00146 0.00545 -0.00310 0.00006 0.00805 116 16 O 1S -0.02579 0.01529 0.00000 0.01626 -0.01127 117 2S 0.04230 -0.03780 0.00000 -0.01469 -0.01538 118 2PX -0.06134 -0.12408 -0.00025 0.13548 0.14993 119 2PY -0.00713 0.00227 -0.00005 0.00259 -0.00871 120 2PZ 0.00015 0.00000 -0.02043 -0.00021 0.00066 121 3S 0.29342 -0.09737 -0.00012 -0.20213 0.30764 122 3PX -0.05002 -0.23327 -0.00047 0.20146 0.42243 123 3PY 0.05906 -0.06030 -0.00015 0.03316 0.02212 124 3PZ 0.00013 0.00010 -0.05921 -0.00030 0.00279 125 4XX -0.00414 0.00013 -0.00002 0.02632 -0.00584 126 4YY -0.01247 0.00759 0.00001 -0.00368 -0.00472 127 4ZZ -0.00954 -0.00476 -0.00001 0.00972 -0.02240 128 4XY 0.00006 -0.00550 0.00000 0.00116 0.00803 129 4XZ 0.00001 0.00001 0.00367 -0.00004 -0.00032 130 4YZ 0.00001 -0.00001 0.00469 0.00003 -0.00010 131 17 H 1S -0.03024 -0.00672 -0.00011 0.09142 0.03895 132 2S -0.29916 -0.26729 -0.00078 0.62198 0.42876 133 3PX 0.00201 -0.00214 0.00001 -0.00943 0.00169 134 3PY -0.00458 -0.00061 0.00000 0.00024 0.00401 135 3PZ 0.00000 -0.00001 -0.00042 0.00002 0.00005 136 18 N 1S 0.01301 0.01227 0.00002 -0.00162 -0.01010 137 2S -0.01546 -0.01728 -0.00001 -0.00708 0.00329 138 2PX -0.23753 -0.06873 -0.00015 0.27620 -0.22480 139 2PY -0.19254 -0.18576 -0.00008 -0.25778 -0.09609 140 2PZ 0.00009 -0.00001 -0.32176 0.00017 -0.00141 141 3S -0.20985 -0.20266 -0.00034 0.08009 0.19709 142 3PX -0.51258 -0.19139 -0.00034 0.77400 -0.85870 143 3PY -0.43120 -0.46531 -0.00013 -0.75398 -0.35698 144 3PZ 0.00022 0.00008 -0.90453 0.00031 -0.00581 145 4XX 0.01136 0.01465 0.00001 0.00245 -0.00401 146 4YY 0.01530 0.00686 -0.00006 0.01021 0.00892 147 4ZZ -0.01551 -0.01434 0.00007 -0.01861 -0.01467 148 4XY 0.02598 -0.00110 0.00001 -0.01219 0.00626 149 4XZ -0.00004 -0.00003 0.00347 0.00012 0.00149 150 4YZ -0.00006 -0.00005 -0.01963 -0.00004 0.00003 36 37 38 39 40 V V V V V Eigenvalues -- -0.00464 0.00332 0.01524 0.02201 0.04011 1 1 C 1S 0.01427 0.00143 0.03140 0.02514 -0.00260 2 2S -0.03147 -0.01138 -0.06339 -0.02411 -0.00349 3 2PX 0.14180 0.06234 -0.11172 0.18699 -0.09894 4 2PY 0.03816 -0.05628 0.15701 0.09188 0.21905 5 2PZ 0.04266 0.17201 0.20307 -0.05282 -0.18252 6 3S -0.18859 -0.01220 -0.48649 -0.48245 0.08363 7 3PX 0.53540 0.09358 -0.31450 0.48750 -0.33838 8 3PY 0.18304 -0.34343 0.61895 0.19807 0.67041 9 3PZ 0.10517 0.67934 0.52317 -0.28976 -0.51475 10 4XX 0.00525 -0.01466 0.02296 0.00544 0.00771 11 4YY 0.00167 0.00384 -0.00098 -0.00030 -0.00180 12 4ZZ -0.00102 0.01478 -0.00486 -0.00009 -0.00708 13 4XY 0.02768 -0.00124 -0.00689 0.00432 -0.00668 14 4XZ 0.00569 -0.00041 -0.00094 -0.00254 -0.00002 15 4YZ -0.00021 -0.02062 -0.01177 0.00685 0.00668 16 2 H 1S 0.10352 -0.04279 0.02753 0.03452 -0.00004 17 2S 0.84234 -0.12373 0.26094 0.90173 0.13885 18 3PX -0.00202 0.00187 -0.00688 -0.00413 -0.00442 19 3PY -0.00442 -0.00365 0.00574 -0.00386 0.00471 20 3PZ -0.00135 0.00934 0.00572 0.00095 -0.00367 21 3 H 1S -0.00467 0.11544 0.01388 -0.02215 -0.07196 22 2S 0.06770 0.97485 0.33812 -0.25869 -1.15187 23 3PX 0.00567 -0.00021 -0.00303 0.00163 -0.00412 24 3PY 0.00219 0.00330 0.00839 -0.00147 -0.00191 25 3PZ -0.00023 -0.00276 0.00052 0.00047 0.00538 26 4 H 1S -0.07471 -0.03225 0.08037 -0.00338 0.06289 27 2S -0.44181 -0.39189 0.98243 -0.18656 0.88392 28 3PX 0.00196 -0.00425 0.00899 0.00222 0.00552 29 3PY 0.00667 -0.00295 0.00258 0.00497 0.00078 30 3PZ 0.00277 0.00683 0.00436 -0.00554 -0.00527 31 5 C 1S -0.01538 0.00129 -0.03141 0.02506 0.00257 32 2S 0.03286 -0.01112 0.06339 -0.02395 0.00354 33 2PX -0.13579 0.06169 0.11100 0.18740 0.09897 34 2PY -0.04259 -0.05693 -0.15650 0.09163 -0.21960 35 2PZ 0.04769 -0.17142 0.20325 0.05320 -0.18203 36 3S 0.20423 -0.01001 0.48689 -0.48120 -0.08304 37 3PX -0.50380 0.09126 0.31256 0.48860 0.33816 38 3PY -0.18953 -0.34611 -0.61769 0.19720 -0.67181 39 3PZ 0.12324 -0.67746 0.52368 0.29091 -0.51331 40 4XX -0.00562 -0.01470 -0.02295 0.00538 -0.00770 41 4YY -0.00236 0.00391 0.00096 -0.00033 0.00182 42 4ZZ 0.00127 0.01470 0.00488 -0.00005 0.00705 43 4XY -0.02687 -0.00133 0.00687 0.00434 0.00668 44 4XZ 0.00644 0.00044 -0.00096 0.00253 -0.00005 45 4YZ -0.00040 0.02064 -0.01175 -0.00688 0.00670 46 6 H 1S 0.07089 -0.03204 -0.08021 -0.00360 -0.06289 47 2S 0.39916 -0.39084 -0.98031 -0.18926 -0.88435 48 3PX -0.00200 -0.00427 -0.00899 0.00219 -0.00553 49 3PY -0.00631 -0.00300 -0.00259 0.00498 -0.00078 50 3PZ 0.00327 -0.00681 0.00435 0.00554 -0.00527 51 7 H 1S 0.00451 0.11543 -0.01388 -0.02221 0.07196 52 2S -0.08248 0.97349 -0.33755 -0.26000 1.15195 53 3PX -0.00501 -0.00023 0.00302 0.00164 0.00411 54 3PY -0.00252 0.00329 -0.00837 -0.00150 0.00192 55 3PZ -0.00002 0.00276 0.00053 -0.00047 0.00538 56 8 H 1S -0.10223 -0.04325 -0.02760 0.03445 0.00004 57 2S -0.82673 -0.12791 -0.26311 0.90141 -0.13920 58 3PX 0.00214 0.00189 0.00688 -0.00411 0.00442 59 3PY 0.00442 -0.00365 -0.00572 -0.00387 -0.00472 60 3PZ -0.00159 -0.00933 0.00574 -0.00092 -0.00366 61 9 C 1S 0.00136 -0.00713 0.00004 -0.05698 0.00002 62 2S -0.00290 0.01763 0.00000 0.04576 -0.00001 63 2PX -0.00870 0.05152 0.00029 0.02051 -0.00009 64 2PY -0.00395 0.22794 -0.00049 0.16407 0.00026 65 2PZ -0.19546 -0.00055 -0.06197 -0.00037 0.05138 66 3S -0.01681 0.15034 -0.00086 1.17828 -0.00042 67 3PX -0.02811 0.18725 0.00139 -0.34451 -0.00008 68 3PY -0.01251 0.69463 -0.00203 0.43959 0.00102 69 3PZ -0.78757 -0.00218 -0.49856 -0.00156 0.18972 70 4XX 0.00040 0.02826 -0.00002 0.00041 0.00000 71 4YY 0.00023 -0.01563 0.00001 -0.00246 0.00000 72 4ZZ 0.00021 -0.02033 0.00002 -0.01460 0.00000 73 4XY -0.00066 -0.00042 0.00001 -0.00931 0.00000 74 4XZ 0.00368 0.00001 -0.01565 -0.00001 0.00140 75 4YZ 0.03405 0.00006 0.00555 -0.00001 -0.00438 76 10 H 1S -0.11545 -0.07612 -0.03383 -0.05515 0.02143 77 2S -0.88463 -0.62745 -0.41525 -0.82560 0.20266 78 3PX -0.00229 0.00097 0.00547 -0.00354 -0.00233 79 3PY -0.00721 -0.00002 -0.00215 0.00212 0.00458 80 3PZ -0.00057 0.00500 -0.00218 0.00654 0.00207 81 11 H 1S 0.11617 -0.07569 0.03406 -0.05501 -0.02151 82 2S 0.91189 -0.62460 0.41815 -0.82382 -0.20348 83 3PX 0.00163 0.00098 -0.00544 -0.00356 0.00233 84 3PY 0.00722 0.00000 0.00212 0.00212 -0.00457 85 3PZ -0.00027 -0.00500 -0.00217 -0.00655 0.00207 86 12 H 1S 0.00298 0.07414 -0.00021 0.04763 0.00003 87 2S 0.03137 0.39027 -0.00210 0.16215 0.00082 88 3PX 0.00011 0.00972 -0.00001 -0.00093 0.00000 89 3PY -0.00028 0.01030 -0.00001 0.00257 0.00000 90 3PZ -0.00935 -0.00003 -0.01063 -0.00002 -0.00168 91 13 C 1S 0.00049 0.03224 -0.00006 0.07330 -0.00003 92 2S 0.00043 -0.05537 0.00011 -0.13496 0.00004 93 2PX -0.00089 -0.03393 -0.00020 0.12670 -0.00004 94 2PY 0.00461 0.11190 0.00018 -0.12145 0.00002 95 2PZ 0.20570 0.00018 -0.12557 0.00001 0.26326 96 3S -0.01030 -0.45932 0.00088 -1.08607 0.00038 97 3PX 0.00250 -0.18034 -0.00037 0.22734 -0.00026 98 3PY 0.03016 0.26039 0.00003 -0.25674 -0.00010 99 3PZ 0.56815 0.00049 -0.50816 -0.00033 0.69194 100 4XX 0.00011 0.01812 -0.00002 0.00904 -0.00001 101 4YY 0.00033 -0.00603 0.00002 0.00730 -0.00002 102 4ZZ -0.00081 -0.01303 -0.00002 0.00261 0.00003 103 4XY 0.00003 0.00675 -0.00003 0.01520 0.00000 104 4XZ 0.00925 0.00001 0.00129 -0.00001 -0.00179 105 4YZ -0.02585 -0.00004 0.01220 0.00001 -0.00561 106 14 H 1S -0.08332 -0.02983 0.03500 0.04413 -0.03986 107 2S -0.72679 -0.01281 0.50429 0.74276 -0.79432 108 3PX 0.00457 -0.00087 0.00210 0.00558 0.00022 109 3PY -0.00548 0.00048 0.00588 0.00390 -0.00638 110 3PZ -0.00149 -0.00166 -0.00169 0.00342 -0.00035 111 15 H 1S 0.07962 -0.02960 -0.03505 0.04406 0.03992 112 2S 0.70015 -0.01076 -0.50602 0.74143 0.79503 113 3PX -0.00445 -0.00088 -0.00211 0.00557 -0.00023 114 3PY 0.00605 0.00050 -0.00589 0.00388 0.00636 115 3PZ -0.00098 0.00165 -0.00167 -0.00343 -0.00038 116 16 O 1S -0.00027 -0.00492 -0.00001 -0.01979 0.00005 117 2S -0.00071 0.02539 0.00003 0.01016 -0.00008 118 2PX 0.00518 0.14814 -0.00011 0.01117 -0.00005 119 2PY -0.00042 -0.01899 -0.00002 0.17881 -0.00010 120 2PZ -0.02179 -0.00003 0.10696 -0.00001 -0.01415 121 3S 0.00917 -0.02389 0.00021 0.35115 -0.00075 122 3PX 0.01435 0.24367 -0.00018 0.00667 -0.00021 123 3PY 0.00055 -0.03041 0.00002 0.22814 -0.00028 124 3PZ -0.08977 -0.00024 0.12155 0.00005 -0.10354 125 4XX -0.00012 -0.00370 0.00000 -0.01837 0.00002 126 4YY -0.00017 0.01007 0.00001 -0.00975 0.00002 127 4ZZ -0.00073 0.00513 -0.00002 -0.01077 0.00001 128 4XY 0.00028 0.00267 -0.00001 -0.01192 0.00000 129 4XZ 0.00984 0.00003 -0.01081 0.00000 0.00440 130 4YZ 0.00242 0.00000 0.00760 0.00002 0.00501 131 17 H 1S 0.00157 0.00267 0.00008 -0.00989 0.00003 132 2S 0.01607 0.33414 -0.00078 -0.23284 0.00030 133 3PX 0.00003 0.00162 0.00001 0.00576 -0.00001 134 3PY 0.00013 0.00558 0.00000 0.00310 0.00000 135 3PZ -0.00181 0.00001 0.00680 0.00000 -0.00092 136 18 N 1S -0.00030 -0.01286 0.00000 -0.00847 0.00002 137 2S 0.00001 0.01840 0.00001 0.01378 -0.00003 138 2PX -0.00692 0.02447 -0.00003 -0.05594 0.00022 139 2PY -0.00403 0.23815 0.00066 -0.12694 0.00002 140 2PZ 0.04914 -0.00011 0.29241 0.00056 -0.00646 141 3S 0.00626 0.20013 0.00001 0.11756 -0.00015 142 3PX -0.02710 0.02029 -0.00004 -0.18779 0.00067 143 3PY -0.01422 0.67438 0.00194 -0.42015 0.00016 144 3PZ 0.19383 -0.00032 0.82981 0.00171 0.01298 145 4XX -0.00006 -0.02956 0.00001 -0.00582 0.00001 146 4YY 0.00024 0.03231 -0.00001 -0.00364 0.00000 147 4ZZ -0.00050 -0.01165 0.00000 0.00503 0.00000 148 4XY 0.00012 -0.00003 0.00003 -0.00707 0.00000 149 4XZ -0.04394 -0.00008 0.01428 0.00002 0.00285 150 4YZ -0.00181 -0.00006 0.00851 0.00002 -0.00253 41 42 43 44 45 V V V V V Eigenvalues -- 0.05269 0.06479 0.29046 0.29928 0.30279 1 1 C 1S 0.01221 -0.01341 0.00547 -0.00355 0.00009 2 2S -0.02005 0.01909 0.11705 -0.19230 -0.01900 3 2PX 0.21062 0.08079 0.07937 -0.16132 0.22890 4 2PY 0.14450 -0.10201 -0.10702 -0.35806 0.14328 5 2PZ -0.02823 0.00459 0.37701 -0.29958 -0.11339 6 3S -0.21621 0.32110 -0.43146 0.76194 0.05542 7 3PX 0.68035 0.23613 -0.12328 0.21667 -0.42027 8 3PY 0.42572 -0.12268 0.06345 0.64827 -0.16999 9 3PZ -0.11600 0.03202 -0.66583 0.56624 0.16717 10 4XX 0.00937 0.00152 0.04396 0.00471 -0.01811 11 4YY -0.00063 -0.00439 0.01720 0.00932 -0.00135 12 4ZZ -0.00473 0.00257 -0.03997 -0.03472 0.01813 13 4XY 0.01240 -0.00139 -0.02379 0.02260 -0.05435 14 4XZ -0.00072 0.00209 -0.00741 -0.00733 -0.02258 15 4YZ -0.00040 0.00040 0.03854 0.02112 -0.01707 16 2 H 1S 0.09015 0.00733 0.03392 0.17482 -0.22249 17 2S 1.17872 -0.00326 0.01791 -0.12227 0.01959 18 3PX -0.00538 0.00292 -0.00702 0.01209 -0.01027 19 3PY -0.00294 -0.00112 0.01133 0.00455 -0.00354 20 3PZ -0.00243 -0.00280 -0.01058 -0.00558 0.00744 21 3 H 1S -0.02617 -0.01674 -0.27145 -0.08318 0.11114 22 2S -0.38681 0.05152 0.11061 -0.07511 -0.05567 23 3PX 0.00863 -0.00252 -0.00655 0.00989 -0.01242 24 3PY 0.00168 -0.00099 0.01475 0.00230 -0.00466 25 3PZ 0.00296 -0.00197 -0.00439 0.00389 0.00617 26 4 H 1S -0.02976 -0.02297 0.16189 0.00025 0.11927 27 2S -0.35422 -0.55401 -0.02766 -0.05733 0.02996 28 3PX 0.00288 -0.00049 0.00193 0.00326 -0.01085 29 3PY 0.00607 0.00514 0.00971 0.00310 -0.01267 30 3PZ 0.00039 0.00026 -0.01055 -0.01253 -0.00082 31 5 C 1S -0.01214 -0.01344 0.00547 0.00355 0.00009 32 2S 0.01996 0.01911 0.11704 0.19227 -0.01921 33 2PX -0.21089 0.08024 0.07976 0.16141 0.22913 34 2PY -0.14409 -0.10246 -0.10800 0.35752 0.14312 35 2PZ -0.02776 -0.00412 -0.37679 -0.30026 0.11334 36 3S 0.21462 0.32161 -0.43135 -0.76175 0.05620 37 3PX -0.68099 0.23410 -0.12387 -0.21686 -0.42062 38 3PY -0.42522 -0.12423 0.06517 -0.64716 -0.16960 39 3PZ -0.11435 -0.03104 0.66579 0.56742 -0.16735 40 4XX -0.00936 0.00148 0.04397 -0.00475 -0.01812 41 4YY 0.00066 -0.00440 0.01703 -0.00923 -0.00127 42 4ZZ 0.00472 0.00259 -0.03980 0.03466 0.01802 43 4XY -0.01239 -0.00143 -0.02384 -0.02263 -0.05431 44 4XZ -0.00068 -0.00208 0.00745 -0.00726 0.02270 45 4YZ -0.00041 -0.00041 -0.03869 0.02128 0.01712 46 6 H 1S 0.02984 -0.02293 0.16211 -0.00030 0.11945 47 2S 0.35632 -0.55305 -0.02772 0.05731 0.02984 48 3PX -0.00287 -0.00050 0.00191 -0.00326 -0.01086 49 3PY -0.00608 0.00512 0.00974 -0.00314 -0.01266 50 3PZ 0.00041 -0.00026 0.01052 -0.01254 0.00085 51 7 H 1S 0.02614 -0.01677 -0.27148 0.08340 0.11107 52 2S 0.38613 0.05177 0.11059 0.07509 -0.05571 53 3PX -0.00863 -0.00254 -0.00656 -0.00990 -0.01243 54 3PY -0.00167 -0.00100 0.01476 -0.00230 -0.00467 55 3PZ 0.00295 0.00199 0.00436 0.00389 -0.00616 56 8 H 1S -0.09012 0.00705 0.03368 -0.17497 -0.22248 57 2S -1.17808 -0.00667 0.01786 0.12226 0.01953 58 3PX 0.00537 0.00293 -0.00703 -0.01209 -0.01028 59 3PY 0.00293 -0.00111 0.01136 -0.00457 -0.00355 60 3PZ -0.00244 0.00280 0.01056 -0.00558 -0.00742 61 9 C 1S -0.00005 0.02207 -0.00132 0.00000 -0.00109 62 2S 0.00000 0.00831 -0.05516 0.00008 0.22496 63 2PX 0.00041 -0.27722 0.12074 -0.00012 -0.22741 64 2PY 0.00015 0.14073 0.06597 0.00031 -0.54328 65 2PZ 0.28407 0.00017 0.00008 0.38763 0.00066 66 3S 0.00135 -0.67898 0.10333 -0.00031 -0.88218 67 3PX 0.00060 -0.46302 -0.30814 0.00025 0.46100 68 3PY 0.00002 0.48287 -0.05483 -0.00048 0.98380 69 3PZ 0.71988 0.00006 -0.00023 -0.61183 -0.00116 70 4XX 0.00000 -0.00450 0.02164 0.00001 0.03522 71 4YY -0.00003 0.00740 -0.03548 0.00018 0.00030 72 4ZZ 0.00002 0.00483 0.00164 -0.00018 -0.02376 73 4XY 0.00001 -0.00500 -0.01643 0.00000 -0.03928 74 4XZ -0.00228 -0.00001 0.00002 0.01482 0.00004 75 4YZ -0.00667 -0.00002 0.00008 0.07952 -0.00006 76 10 H 1S 0.04215 0.01772 -0.00658 -0.26432 -0.13729 77 2S 0.86626 -0.14276 -0.02152 0.05347 0.08585 78 3PX 0.00187 -0.00369 -0.00352 -0.00171 -0.01333 79 3PY 0.00549 0.00095 -0.00493 -0.00443 0.01274 80 3PZ -0.00266 0.00155 -0.00123 -0.01727 -0.00355 81 11 H 1S -0.04217 0.01761 -0.00637 0.26423 -0.13740 82 2S -0.86584 -0.14478 -0.02151 -0.05339 0.08581 83 3PX -0.00185 -0.00370 -0.00352 0.00170 -0.01334 84 3PY -0.00550 0.00094 -0.00492 0.00439 0.01274 85 3PZ -0.00264 -0.00156 0.00123 -0.01728 0.00352 86 12 H 1S -0.00008 0.03155 0.09064 0.00005 0.17214 87 2S -0.00202 1.19535 0.06227 0.00002 0.08145 88 3PX -0.00001 0.00469 0.00480 0.00000 -0.00736 89 3PY 0.00002 -0.00724 0.00730 -0.00003 0.00221 90 3PZ 0.00531 0.00001 -0.00002 -0.02115 0.00000 91 13 C 1S 0.00012 -0.07650 -0.00241 0.00000 -0.00962 92 2S -0.00018 0.12536 -0.27697 0.00004 -0.15554 93 2PX 0.00035 -0.22731 -0.24446 -0.00005 -0.25439 94 2PY 0.00019 -0.27090 0.44761 0.00000 0.17643 95 2PZ -0.22106 -0.00043 -0.00065 0.03307 -0.00038 96 3S -0.00161 1.05231 1.10162 -0.00007 0.71262 97 3PX 0.00112 -0.61775 0.61530 0.00015 0.62392 98 3PY 0.00107 -1.10903 -1.03844 -0.00011 -0.48905 99 3PZ -0.49481 -0.00078 0.00143 -0.15154 0.00082 100 4XX 0.00001 -0.00865 0.03451 0.00000 -0.01115 101 4YY 0.00003 -0.01479 -0.03412 0.00007 0.00436 102 4ZZ -0.00004 0.02871 -0.00282 -0.00006 -0.00421 103 4XY 0.00003 -0.02183 0.01904 -0.00005 -0.00551 104 4XZ -0.00302 0.00001 -0.00001 -0.03428 0.00003 105 4YZ 0.00265 0.00006 0.00002 0.02934 -0.00005 106 14 H 1S 0.01605 0.03118 0.03902 0.07647 0.01957 107 2S 0.60288 0.16347 -0.04020 0.04791 -0.05997 108 3PX -0.00277 -0.01039 0.00084 -0.01194 -0.00192 109 3PY 0.00279 -0.01186 -0.01222 0.00602 -0.00218 110 3PZ 0.00327 0.00899 -0.00395 -0.00228 -0.00286 111 15 H 1S -0.01606 0.03102 0.03922 -0.07643 0.01979 112 2S -0.60325 0.15921 -0.04016 -0.04792 -0.06005 113 3PX 0.00280 -0.01038 0.00085 0.01194 -0.00192 114 3PY -0.00275 -0.01191 -0.01220 -0.00602 -0.00216 115 3PZ 0.00330 -0.00895 0.00399 -0.00227 0.00288 116 16 O 1S -0.00009 0.05381 0.00522 0.00000 0.00917 117 2S 0.00013 -0.06350 0.03338 0.00001 -0.11553 118 2PX 0.00042 -0.31554 0.12118 -0.00004 -0.02780 119 2PY 0.00037 -0.15268 0.03979 0.00000 0.07228 120 2PZ 0.07434 0.00051 -0.00016 -0.01186 -0.00026 121 3S 0.00154 -0.84187 -0.40614 0.00008 0.05868 122 3PX 0.00094 -0.73198 -0.24577 0.00001 -0.07163 123 3PY 0.00069 -0.30790 0.01687 0.00007 0.02757 124 3PZ 0.10801 0.00093 -0.00009 0.03799 -0.00004 125 4XX -0.00002 0.01811 -0.04370 0.00001 -0.03937 126 4YY 0.00000 0.01373 0.01912 0.00001 -0.01975 127 4ZZ -0.00006 0.02648 0.03554 0.00000 -0.02766 128 4XY -0.00002 0.00303 -0.00840 0.00000 -0.00554 129 4XZ -0.00783 -0.00004 -0.00002 -0.00137 0.00000 130 4YZ 0.00755 0.00001 0.00002 0.00061 -0.00001 131 17 H 1S 0.00017 -0.05931 -0.05032 -0.00003 0.02356 132 2S 0.00016 -0.54245 0.17055 -0.00001 0.04374 133 3PX 0.00001 -0.00410 -0.00495 -0.00001 -0.00200 134 3PY 0.00002 -0.00936 -0.00247 0.00000 -0.00701 135 3PZ 0.00549 0.00003 0.00004 -0.00174 0.00000 136 18 N 1S -0.00004 0.01948 0.00221 0.00000 0.00858 137 2S 0.00004 -0.01718 0.05073 -0.00003 -0.05359 138 2PX -0.00010 0.04311 -0.11995 -0.00004 -0.15890 139 2PY 0.00002 -0.03565 0.07291 -0.00020 -0.08434 140 2PZ 0.05308 0.00036 -0.00010 -0.14755 0.00016 141 3S 0.00054 -0.33370 -0.32147 0.00011 0.06747 142 3PX -0.00069 0.39149 0.53717 0.00015 0.89592 143 3PY -0.00019 0.02489 -0.60641 0.00109 0.12478 144 3PZ 0.09871 0.00080 0.00077 0.75300 -0.00049 145 4XX -0.00003 0.01498 -0.09436 0.00001 0.00677 146 4YY -0.00002 0.00624 0.01605 -0.00023 0.00846 147 4ZZ 0.00002 -0.00441 0.09406 0.00021 -0.02034 148 4XY 0.00000 0.00253 0.02990 0.00003 0.10168 149 4XZ -0.00018 0.00001 -0.00006 0.00313 -0.00013 150 4YZ 0.00169 -0.00001 0.00011 -0.11110 0.00002 46 47 48 49 50 V V V V V Eigenvalues -- 0.32444 0.33192 0.37565 0.42041 0.42698 1 1 C 1S -0.00102 -0.00556 -0.02504 0.00986 0.00763 2 2S 0.11713 0.11082 0.15010 -0.06849 -0.02647 3 2PX -0.36992 -0.06204 -0.03583 -0.18289 0.16145 4 2PY 0.19544 0.19460 0.21542 -0.24826 -0.37855 5 2PZ 0.17875 0.16130 0.43408 -0.03158 0.03180 6 3S -0.28506 -0.38355 -0.32264 -0.09200 -0.31068 7 3PX 0.54214 0.08452 0.09551 0.56657 -0.49109 8 3PY -0.40521 -0.28809 -0.27727 0.64810 0.92502 9 3PZ -0.37762 -0.32337 -0.64476 0.07120 -0.12523 10 4XX -0.01132 -0.01187 0.01213 0.02819 0.03814 11 4YY 0.00093 0.02510 -0.01336 -0.01769 -0.03668 12 4ZZ 0.02714 -0.01518 -0.02633 -0.01409 -0.01000 13 4XY 0.04797 0.01411 0.00140 0.00383 -0.00945 14 4XZ -0.01585 0.00867 -0.00589 -0.02844 0.01059 15 4YZ -0.00063 -0.00876 -0.01294 -0.00267 -0.01762 16 2 H 1S 0.09579 0.00876 -0.03171 0.16571 0.08330 17 2S -0.04974 0.04440 0.06443 0.42664 0.09097 18 3PX 0.01645 0.00405 -0.00158 0.00764 -0.01570 19 3PY 0.00072 -0.00809 0.00778 0.01540 0.02253 20 3PZ 0.01115 0.00162 0.00582 0.00857 0.00393 21 3 H 1S 0.02736 0.01068 -0.08967 -0.00557 0.02554 22 2S -0.02152 -0.00576 0.01876 -0.07007 -0.18423 23 3PX 0.01967 0.00346 0.00322 0.01201 -0.00605 24 3PY -0.00204 0.00556 0.00326 0.00723 0.00977 25 3PZ -0.00240 0.00645 -0.00434 -0.01379 -0.02757 26 4 H 1S -0.26085 -0.07293 -0.02707 0.09606 0.22893 27 2S 0.04717 0.07881 0.01089 -0.07020 0.47988 28 3PX 0.01694 0.00100 0.00351 0.01588 -0.00901 29 3PY -0.00556 -0.00600 0.00315 0.00395 0.01956 30 3PZ -0.00464 0.00448 -0.00297 -0.01094 -0.00146 31 5 C 1S 0.00102 -0.00557 -0.02503 0.00987 0.00763 32 2S -0.11732 0.11077 0.15004 -0.06850 -0.02640 33 2PX 0.36970 -0.06190 -0.03565 -0.18288 0.16130 34 2PY -0.19525 0.19412 0.21432 -0.24811 -0.37854 35 2PZ 0.17971 -0.16168 -0.43442 0.03243 -0.03082 36 3S 0.28579 -0.38339 -0.32264 -0.09227 -0.31117 37 3PX -0.54187 0.08435 0.09526 0.56669 -0.49078 38 3PY 0.40456 -0.28711 -0.27554 0.64785 0.92506 39 3PZ -0.37951 0.32390 0.64499 -0.07335 0.12282 40 4XX 0.01126 -0.01186 0.01214 0.02823 0.03811 41 4YY -0.00096 0.02513 -0.01329 -0.01766 -0.03658 42 4ZZ -0.02707 -0.01523 -0.02641 -0.01414 -0.01009 43 4XY -0.04795 0.01409 0.00139 0.00386 -0.00949 44 4XZ -0.01577 -0.00871 0.00587 0.02843 -0.01058 45 4YZ -0.00068 0.00864 0.01291 0.00268 0.01773 46 6 H 1S 0.26056 -0.07285 -0.02688 0.09627 0.22895 47 2S -0.04719 0.07877 0.01090 -0.07029 0.47986 48 3PX -0.01694 0.00099 0.00351 0.01589 -0.00900 49 3PY 0.00556 -0.00601 0.00316 0.00396 0.01955 50 3PZ -0.00467 -0.00447 0.00296 0.01093 0.00141 51 7 H 1S -0.02710 0.01065 -0.08964 -0.00552 0.02566 52 2S 0.02150 -0.00577 0.01886 -0.06981 -0.18409 53 3PX -0.01965 0.00344 0.00321 0.01200 -0.00606 54 3PY 0.00201 0.00555 0.00327 0.00726 0.00985 55 3PZ -0.00240 -0.00647 0.00432 0.01375 0.02753 56 8 H 1S -0.09568 0.00876 -0.03171 0.16577 0.08327 57 2S 0.04954 0.04443 0.06454 0.42682 0.09115 58 3PX -0.01644 0.00404 -0.00158 0.00763 -0.01568 59 3PY -0.00070 -0.00810 0.00776 0.01538 0.02251 60 3PZ 0.01116 -0.00159 -0.00583 -0.00860 -0.00399 61 9 C 1S 0.00000 0.00572 -0.02632 -0.01355 0.00311 62 2S -0.00009 -0.10481 0.14626 0.08122 -0.04806 63 2PX 0.00009 0.36524 -0.45006 -0.38902 0.22533 64 2PY 0.00057 -0.04680 -0.25955 -0.04767 -0.25337 65 2PZ 0.24809 0.00012 0.00039 0.00012 0.00049 66 3S 0.00022 0.42571 -0.09367 0.49581 0.30511 67 3PX -0.00018 -0.62191 0.70981 1.11846 -0.60842 68 3PY -0.00090 0.01041 0.33969 0.15292 0.69780 69 3PZ -0.39942 -0.00006 -0.00055 -0.00037 -0.00122 70 4XX -0.00004 0.04920 -0.00819 0.03225 0.00441 71 4YY 0.00006 0.00278 -0.01332 -0.00644 0.03450 72 4ZZ -0.00003 -0.04583 0.00528 -0.00607 -0.02802 73 4XY -0.00003 -0.02618 0.00153 0.05682 0.01443 74 4XZ -0.03093 0.00003 -0.00002 -0.00008 -0.00003 75 4YZ 0.02125 -0.00008 0.00003 0.00002 -0.00010 76 10 H 1S -0.09386 -0.09050 -0.07012 -0.18009 -0.07414 77 2S -0.00210 -0.00313 -0.01003 -0.18894 -0.25048 78 3PX 0.01132 -0.01195 0.00234 0.00572 -0.00109 79 3PY 0.00648 0.01496 -0.00395 -0.01286 0.01910 80 3PZ -0.01106 0.00801 -0.00116 0.00804 -0.00271 81 11 H 1S 0.09405 -0.09052 -0.07007 -0.17998 -0.07419 82 2S 0.00201 -0.00320 -0.00998 -0.18879 -0.25029 83 3PX -0.01130 -0.01196 0.00233 0.00571 -0.00111 84 3PY -0.00652 0.01493 -0.00395 -0.01288 0.01909 85 3PZ -0.01104 -0.00805 0.00116 -0.00801 0.00264 86 12 H 1S -0.00011 0.24214 -0.12370 -0.29641 0.05587 87 2S 0.00006 -0.11893 -0.06754 -0.48606 0.37770 88 3PX 0.00000 -0.00483 0.00612 0.01492 -0.02266 89 3PY -0.00003 0.01011 0.00034 0.00734 0.01329 90 3PZ -0.01623 -0.00002 0.00000 -0.00001 -0.00002 91 13 C 1S 0.00001 -0.03663 -0.01558 0.01677 -0.01512 92 2S 0.00012 0.27921 0.10763 0.10269 -0.04754 93 2PX 0.00037 -0.58177 0.39525 -0.47671 0.24399 94 2PY -0.00041 -0.48209 -0.24685 -0.13240 -0.26204 95 2PZ -0.26847 0.00045 0.00025 0.00008 0.00025 96 3S -0.00051 -0.06738 -0.41824 -0.65492 0.38709 97 3PX -0.00057 0.78487 -0.59932 1.19044 -0.41370 98 3PY 0.00085 0.61165 0.66659 0.70568 1.18609 99 3PZ 0.42300 -0.00070 -0.00061 -0.00037 -0.00120 100 4XX 0.00004 0.00392 -0.04402 -0.07825 0.01649 101 4YY -0.00017 -0.01024 0.00614 0.04480 0.01052 102 4ZZ 0.00014 -0.00061 -0.00632 0.03219 -0.05549 103 4XY 0.00004 -0.02917 0.01394 -0.01794 -0.03671 104 4XZ 0.02968 0.00002 -0.00001 0.00004 0.00004 105 4YZ -0.07585 -0.00001 -0.00004 0.00000 -0.00009 106 14 H 1S -0.22966 -0.10563 -0.03393 0.16781 -0.26828 107 2S 0.06321 -0.08586 -0.04096 -0.12382 -0.42288 108 3PX 0.00191 -0.00596 0.00009 -0.00258 0.00482 109 3PY -0.01293 0.00776 0.00715 0.01588 0.01291 110 3PZ 0.01429 0.00302 -0.00158 0.01166 -0.01359 111 15 H 1S 0.22946 -0.10559 -0.03381 0.16782 -0.26829 112 2S -0.06314 -0.08613 -0.04089 -0.12333 -0.42288 113 3PX -0.00191 -0.00594 0.00007 -0.00259 0.00480 114 3PY 0.01295 0.00777 0.00715 0.01586 0.01292 115 3PZ 0.01426 -0.00305 0.00157 -0.01170 0.01357 116 16 O 1S -0.00004 0.01813 -0.01051 -0.00776 -0.00479 117 2S 0.00017 -0.11981 0.05390 -0.08393 -0.19087 118 2PX -0.00013 -0.13920 -0.03777 -0.03429 -0.18665 119 2PY -0.00015 -0.17807 -0.02600 0.01489 0.05556 120 2PZ -0.19767 0.00009 0.00010 -0.00039 0.00019 121 3S 0.00003 0.42355 0.09607 0.81105 0.52426 122 3PX 0.00007 -0.01822 0.18349 0.34514 0.29305 123 3PY -0.00001 0.03204 -0.02991 0.17626 -0.11780 124 3PZ -0.02035 0.00002 -0.00005 -0.00018 0.00000 125 4XX -0.00004 0.04093 0.03325 0.05419 -0.06665 126 4YY -0.00001 0.00194 -0.01281 -0.02947 -0.06576 127 4ZZ 0.00009 -0.05461 0.00451 -0.08170 -0.06246 128 4XY 0.00008 0.07917 -0.00142 0.03745 -0.00038 129 4XZ 0.02618 -0.00008 0.00004 -0.00012 0.00009 130 4YZ -0.02236 -0.00007 0.00001 -0.00002 -0.00004 131 17 H 1S -0.00055 -0.04481 0.03043 0.18665 0.01212 132 2S 0.00031 0.15042 -0.10852 0.18011 -0.13922 133 3PX 0.00003 -0.02163 0.01178 -0.02938 0.04480 134 3PY 0.00000 -0.02605 0.00746 -0.02440 0.00465 135 3PZ -0.01102 0.00001 -0.00004 -0.00001 -0.00010 136 18 N 1S -0.00001 0.00527 0.03010 -0.00882 -0.00154 137 2S 0.00014 -0.05861 -0.54762 0.05783 -0.00097 138 2PX 0.00002 0.08921 0.04216 0.00561 0.13968 139 2PY -0.00006 0.17285 0.04629 -0.00576 0.04737 140 2PZ 0.02167 -0.00019 -0.00006 0.00000 -0.00016 141 3S -0.00056 0.15937 2.19268 -0.14625 0.03496 142 3PX -0.00029 -0.19804 -0.26316 -0.43479 -0.07489 143 3PY 0.00002 -0.62743 -0.06706 -0.11842 -0.56602 144 3PZ -0.26904 0.00069 -0.00001 0.00013 0.00096 145 4XX 0.00006 -0.04517 -0.03984 0.05667 0.07441 146 4YY 0.00019 -0.02309 -0.04536 -0.01467 -0.00064 147 4ZZ -0.00020 0.05842 -0.04524 -0.03497 -0.07074 148 4XY -0.00010 -0.02370 0.01740 0.09685 -0.03249 149 4XZ -0.01682 0.00004 -0.00002 -0.00012 0.00006 150 4YZ 0.07362 0.00013 0.00003 0.00001 -0.00009 51 52 53 54 55 V V V V V Eigenvalues -- 0.47075 0.52043 0.55408 0.55669 0.57997 1 1 C 1S 0.02232 0.00541 0.03054 0.01559 -0.01208 2 2S -0.00323 0.05860 -0.10060 -0.02707 0.01892 3 2PX -0.08452 -0.15074 0.01807 -0.21387 -0.47545 4 2PY 0.05283 -0.08001 -0.14385 0.07056 -0.06191 5 2PZ -0.38003 -0.00222 0.04358 -0.09544 0.03767 6 3S -0.61369 -0.15532 0.70345 0.37882 -0.11787 7 3PX 0.18840 0.28901 -0.06033 0.58981 1.36233 8 3PY -0.14653 0.22661 0.73532 -0.08988 0.04449 9 3PZ 1.08184 0.06465 0.25645 0.53658 -0.29143 10 4XX 0.00344 -0.00365 -0.01059 0.01263 -0.01656 11 4YY 0.02859 0.00403 -0.00472 0.05140 -0.03540 12 4ZZ -0.02102 0.01927 0.10635 -0.00898 0.02372 13 4XY 0.00891 0.03354 -0.00551 -0.03987 -0.06236 14 4XZ -0.00481 0.02182 -0.00167 -0.03146 -0.06317 15 4YZ -0.04255 -0.00677 0.03136 0.05862 -0.03439 16 2 H 1S 0.20215 0.20156 0.00413 0.02000 -0.23904 17 2S 0.16058 0.15477 0.17330 0.20143 0.83203 18 3PX -0.00270 0.01628 -0.00932 0.00868 0.03506 19 3PY -0.01764 -0.01423 0.00513 -0.00095 0.05166 20 3PZ 0.01065 -0.03052 0.00094 0.00159 0.04404 21 3 H 1S 0.32069 0.05020 0.22238 -0.13797 0.07759 22 2S 0.57567 -0.05681 -0.33135 0.35059 -0.25774 23 3PX 0.00439 0.00083 -0.00049 0.00693 0.01803 24 3PY 0.00034 0.00713 -0.01460 0.01685 -0.01215 25 3PZ 0.01278 -0.00337 -0.05510 0.02969 -0.01702 26 4 H 1S 0.13840 -0.14627 0.02979 0.23010 -0.02444 27 2S 0.06123 0.09639 0.18648 -0.50655 -0.67930 28 3PX 0.01507 0.00695 0.00644 0.02008 0.02609 29 3PY -0.02077 0.01194 0.00421 -0.04520 -0.01897 30 3PZ 0.00543 0.02452 0.00266 -0.04252 -0.01907 31 5 C 1S -0.02232 0.00544 -0.03047 0.01569 -0.01214 32 2S 0.00322 0.05855 0.10057 -0.02741 0.01902 33 2PX 0.08426 -0.15105 -0.01831 -0.21341 -0.47555 34 2PY -0.05399 -0.08031 0.14427 0.07044 -0.06165 35 2PZ -0.37995 0.00259 0.04368 0.09521 -0.03730 36 3S 0.61357 -0.15495 -0.70195 0.38150 -0.11873 37 3PX -0.18790 0.28934 0.06071 0.58823 1.36253 38 3PY 0.14988 0.22752 -0.73515 -0.08905 0.04359 39 3PZ 1.08147 -0.06621 0.25579 -0.53768 0.29128 40 4XX -0.00343 -0.00371 0.01062 0.01250 -0.01661 41 4YY -0.02880 0.00401 0.00509 0.05116 -0.03523 42 4ZZ 0.02122 0.01942 -0.10652 -0.00831 0.02341 43 4XY -0.00890 0.03355 0.00545 -0.03979 -0.06218 44 4XZ -0.00481 -0.02186 -0.00171 0.03150 0.06335 45 4YZ -0.04238 0.00681 0.03078 -0.05889 0.03459 46 6 H 1S -0.13847 -0.14641 -0.02914 0.23012 -0.02467 47 2S -0.06105 0.09704 -0.18743 -0.50527 -0.67957 48 3PX -0.01505 0.00696 -0.00640 0.02005 0.02608 49 3PY 0.02080 0.01187 -0.00433 -0.04509 -0.01894 50 3PZ 0.00536 -0.02455 0.00277 0.04260 0.01913 51 7 H 1S -0.32059 0.05081 -0.22304 -0.13697 0.07733 52 2S -0.57589 -0.05698 0.33298 0.34944 -0.25708 53 3PX -0.00438 0.00087 0.00046 0.00691 0.01805 54 3PY -0.00030 0.00710 0.01454 0.01672 -0.01210 55 3PZ 0.01281 0.00345 -0.05528 -0.02954 0.01697 56 8 H 1S -0.20193 0.20169 -0.00376 0.01975 -0.23913 57 2S -0.16019 0.15515 -0.17353 0.20149 0.83169 58 3PX 0.00272 0.01631 0.00934 0.00864 0.03510 59 3PY 0.01767 -0.01416 -0.00522 -0.00097 0.05153 60 3PZ 0.01063 0.03053 0.00105 -0.00158 -0.04417 61 9 C 1S -0.00002 -0.03332 -0.00005 -0.00910 0.01327 62 2S 0.00005 0.06961 0.00010 -0.00747 -0.12372 63 2PX -0.00003 0.03588 -0.00039 -0.08817 0.22920 64 2PY -0.00076 -0.31894 0.00060 0.09442 -0.29999 65 2PZ -0.40991 0.00058 0.20112 -0.00077 0.00055 66 3S 0.00001 -0.32467 -0.00071 0.01463 0.75701 67 3PX 0.00017 0.12951 0.00180 0.37765 -1.00977 68 3PY 0.00218 1.21161 -0.00133 -0.21130 0.76851 69 3PZ 1.13459 -0.00197 -0.62628 0.00231 -0.00153 70 4XX -0.00005 -0.07618 0.00008 0.07089 -0.00035 71 4YY 0.00001 0.01579 -0.00034 -0.05155 0.07165 72 4ZZ 0.00001 -0.01502 0.00013 -0.03994 -0.02347 73 4XY 0.00005 -0.03695 -0.00019 -0.04673 0.05653 74 4XZ 0.03967 0.00006 -0.05101 0.00021 -0.00010 75 4YZ 0.00036 -0.00004 -0.08207 0.00015 -0.00021 76 10 H 1S 0.07499 -0.13934 0.26370 -0.21229 -0.01547 77 2S 0.46810 -0.35913 -0.50196 0.19973 -0.39485 78 3PX -0.01008 -0.00457 0.04297 -0.02275 0.00977 79 3PY -0.01150 0.01192 0.03678 -0.02256 0.03658 80 3PZ 0.02726 0.00796 -0.01283 0.00804 -0.00687 81 11 H 1S -0.07516 -0.13910 -0.26455 -0.21153 -0.01590 82 2S -0.46864 -0.35881 0.50290 0.19726 -0.39400 83 3PX 0.01009 -0.00452 -0.04306 -0.02256 0.00972 84 3PY 0.01157 0.01192 -0.03697 -0.02243 0.03656 85 3PZ 0.02723 -0.00802 -0.01279 -0.00790 0.00676 86 12 H 1S -0.00017 -0.14658 0.00025 0.26451 0.01368 87 2S 0.00012 0.32592 -0.00127 -0.51802 0.63106 88 3PX -0.00003 -0.05712 0.00008 0.04700 -0.03537 89 3PY 0.00002 -0.00930 0.00003 0.02719 0.00276 90 3PZ 0.01863 0.00001 -0.00428 0.00000 0.00000 91 13 C 1S -0.00001 0.00007 -0.00007 -0.03775 -0.00033 92 2S 0.00010 0.01956 0.00045 0.16844 -0.21933 93 2PX 0.00013 0.05292 -0.00012 0.06999 0.11562 94 2PY -0.00049 0.02976 0.00017 0.05763 0.21020 95 2PZ -0.36759 0.00039 0.20638 -0.00019 -0.00015 96 3S 0.00011 0.65449 -0.00145 -0.90418 0.52189 97 3PX -0.00007 0.08581 -0.00040 -0.65259 -0.41173 98 3PY 0.00118 -0.83594 -0.00061 0.03111 -0.90261 99 3PZ 1.04020 -0.00043 -0.63727 0.00020 0.00044 100 4XX 0.00007 0.13006 0.00003 -0.01751 0.03914 101 4YY -0.00005 -0.04164 -0.00030 -0.07557 -0.04046 102 4ZZ -0.00001 -0.02351 0.00013 -0.01107 0.01087 103 4XY -0.00003 -0.00524 0.00016 0.06871 0.05709 104 4XZ -0.00805 -0.00005 0.03314 -0.00016 -0.00007 105 4YZ -0.01008 0.00000 -0.09431 0.00021 -0.00004 106 14 H 1S -0.08401 -0.10747 -0.28111 -0.19696 0.10066 107 2S -0.44095 0.25966 0.54276 0.21192 0.14628 108 3PX -0.00466 -0.00009 0.04238 0.01813 0.00017 109 3PY 0.00309 -0.01373 -0.03516 -0.03120 -0.00795 110 3PZ 0.02610 0.00030 -0.01384 -0.01457 0.00410 111 15 H 1S 0.08378 -0.10782 0.28002 -0.19802 0.10118 112 2S 0.44107 0.25835 -0.54170 0.21291 0.14506 113 3PX 0.00465 0.00001 -0.04230 0.01827 0.00014 114 3PY -0.00304 -0.01376 0.03501 -0.03130 -0.00792 115 3PZ 0.02612 -0.00034 -0.01386 0.01465 -0.00409 116 16 O 1S -0.00002 -0.00935 -0.00001 -0.00295 0.00810 117 2S 0.00027 0.21244 0.00003 0.02319 -0.09492 118 2PX -0.00018 0.08926 0.00010 -0.05817 0.00260 119 2PY -0.00013 0.01134 -0.00004 -0.01650 0.24102 120 2PZ -0.17913 0.00060 0.10563 0.00024 -0.00003 121 3S -0.00024 -0.68635 -0.00011 -0.12163 -0.38792 122 3PX 0.00001 -0.36205 -0.00025 -0.03784 -0.31545 123 3PY 0.00000 -0.06906 0.00002 -0.03223 -0.29287 124 3PZ -0.02005 0.00001 -0.02521 -0.00004 0.00016 125 4XX -0.00001 -0.08482 -0.00015 -0.05039 -0.10283 126 4YY 0.00009 0.06764 0.00006 0.01743 -0.03617 127 4ZZ 0.00010 0.11180 0.00002 0.02223 0.00267 128 4XY 0.00008 0.08679 0.00017 0.04121 -0.02315 129 4XZ 0.00079 0.00015 0.02231 0.00010 0.00018 130 4YZ -0.00236 -0.00007 0.01179 -0.00011 -0.00002 131 17 H 1S -0.00050 -0.50165 -0.00056 -0.22006 -0.12033 132 2S 0.00026 0.43609 0.00056 0.09516 -0.05564 133 3PX 0.00004 0.04596 0.00008 0.03518 0.03720 134 3PY 0.00001 -0.02674 -0.00005 -0.00804 -0.00296 135 3PZ -0.00256 0.00000 0.00142 -0.00006 -0.00005 136 18 N 1S 0.00001 0.00979 0.00001 0.00335 0.00746 137 2S -0.00003 0.00404 -0.00006 -0.00498 0.01568 138 2PX -0.00027 -0.58849 0.00010 0.35999 0.27027 139 2PY -0.00019 -0.16833 -0.00243 -0.64523 0.32284 140 2PZ -0.09785 0.00078 -0.75562 0.00221 -0.00092 141 3S 0.00003 -0.12275 0.00000 -0.02774 -0.27325 142 3PX 0.00054 1.36723 -0.00025 -0.90880 -0.69787 143 3PY -0.00053 0.13210 0.00572 1.50651 -0.87637 144 3PZ -0.42003 -0.00095 1.85574 -0.00530 0.00247 145 4XX 0.00003 -0.00058 -0.00011 -0.04801 -0.00077 146 4YY -0.00015 0.03365 0.00013 0.01471 0.03322 147 4ZZ 0.00013 -0.01446 -0.00003 0.03803 -0.01807 148 4XY -0.00002 -0.03754 0.00000 0.02175 0.04314 149 4XZ -0.00848 0.00006 0.00416 -0.00003 -0.00005 150 4YZ -0.07989 -0.00009 0.05168 -0.00008 -0.00004 56 57 58 59 60 V V V V V Eigenvalues -- 0.62184 0.62455 0.63978 0.67182 0.67417 1 1 C 1S 0.01113 0.00567 -0.00291 -0.04286 -0.00474 2 2S -0.08993 -0.01753 0.02597 -0.10839 -0.01588 3 2PX -0.05956 0.12894 0.41067 0.06279 -0.12848 4 2PY 0.03418 0.44867 0.02571 -0.06110 0.21165 5 2PZ -0.01513 -0.32347 -0.00063 -0.14215 -0.13873 6 3S 0.09565 -0.09238 0.09100 0.41940 0.23456 7 3PX 0.45991 -0.36182 -1.35678 -0.10226 0.58222 8 3PY 0.01960 -1.46477 -0.04968 -0.08815 -0.45341 9 3PZ 0.09127 0.97673 0.11658 -0.04379 0.45045 10 4XX 0.01287 0.00915 -0.05270 -0.04103 0.03129 11 4YY 0.01624 0.07848 0.01423 -0.03727 0.00620 12 4ZZ -0.02498 -0.08554 0.04317 -0.01337 -0.03599 13 4XY 0.04667 -0.01765 0.06043 0.02656 0.07516 14 4XZ -0.02587 0.02195 0.04757 -0.00780 -0.05898 15 4YZ 0.00393 0.01862 -0.01109 0.03309 0.05144 16 2 H 1S 0.26657 -0.01925 -0.03787 -0.24750 0.29311 17 2S 0.03593 -0.67068 -0.71894 -0.13877 -0.30344 18 3PX 0.00168 -0.01848 -0.01734 0.01449 -0.00122 19 3PY -0.02078 -0.04026 -0.03565 0.01382 -0.02031 20 3PZ -0.00072 -0.00700 -0.01001 0.00147 0.01620 21 3 H 1S 0.00204 -0.02081 0.16739 -0.33180 -0.16748 22 2S 0.05979 1.12107 -0.15127 0.05607 0.57270 23 3PX 0.02880 -0.01588 -0.01285 0.00912 0.04425 24 3PY 0.01036 -0.00570 -0.00224 -0.02184 -0.01948 25 3PZ 0.00455 0.06527 -0.00780 0.02309 0.02263 26 4 H 1S -0.05751 0.10269 -0.16498 -0.38922 -0.20601 27 2S -0.14903 -0.46537 0.93750 0.13759 -0.28551 28 3PX 0.01405 0.00136 -0.04328 -0.02539 0.02810 29 3PY -0.00034 -0.03704 0.01176 0.02417 0.01202 30 3PZ -0.00954 0.01083 0.02011 -0.00209 -0.03145 31 5 C 1S 0.01121 -0.00555 0.00284 -0.04285 0.00466 32 2S -0.09039 0.01679 -0.02555 -0.10842 0.01600 33 2PX -0.05993 -0.12967 -0.41076 0.06292 0.12845 34 2PY 0.03821 -0.44910 -0.02570 -0.06076 -0.21245 35 2PZ 0.01786 -0.32228 -0.00045 0.14224 -0.13808 36 3S 0.09438 0.09299 -0.09081 0.41979 -0.23466 37 3PX 0.46237 0.36669 1.35533 -0.10231 -0.58220 38 3PY 0.00628 1.46727 0.04926 -0.08783 0.45515 39 3PZ -0.09881 0.97228 0.11620 0.04393 0.44965 40 4XX 0.01343 -0.00899 0.05262 -0.04105 -0.03150 41 4YY 0.01678 -0.07824 -0.01433 -0.03741 -0.00600 42 4ZZ -0.02608 0.08522 -0.04299 -0.01317 0.03583 43 4XY 0.04631 0.01802 -0.06060 0.02676 -0.07529 44 4XZ 0.02577 0.02217 0.04759 0.00779 -0.05883 45 4YZ -0.00432 0.01904 -0.01124 -0.03303 0.05156 46 6 H 1S -0.05552 -0.10274 0.16520 -0.38974 0.20523 47 2S -0.15772 0.46344 -0.93748 0.13833 0.28622 48 3PX 0.01429 -0.00121 0.04323 -0.02539 -0.02818 49 3PY -0.00065 0.03703 -0.01175 0.02422 -0.01205 50 3PZ 0.00955 0.01085 0.02010 0.00206 -0.03144 51 7 H 1S 0.00052 0.02090 -0.16773 -0.33163 0.16716 52 2S 0.07086 -1.12048 0.15160 0.05581 -0.57308 53 3PX 0.02870 0.01612 0.01273 0.00917 -0.04426 54 3PY 0.01031 0.00596 0.00215 -0.02191 0.01951 55 3PZ -0.00522 0.06521 -0.00782 -0.02302 0.02257 56 8 H 1S 0.26714 0.02152 0.03640 -0.24701 -0.29383 57 2S 0.03222 0.67157 0.71892 -0.13937 0.30413 58 3PX 0.00148 0.01850 0.01736 0.01449 0.00131 59 3PY -0.02094 0.04007 0.03574 0.01376 0.02037 60 3PZ 0.00080 -0.00711 -0.01008 -0.00153 0.01618 61 9 C 1S -0.01090 -0.00003 0.00000 -0.05131 -0.00003 62 2S -0.01356 -0.00003 0.00003 -0.04337 -0.00009 63 2PX 0.20670 0.00081 -0.00055 0.08877 0.00002 64 2PY -0.29991 -0.00068 0.00143 0.17230 0.00024 65 2PZ -0.00072 0.48036 0.41847 -0.00039 0.08171 66 3S 0.09418 0.00052 -0.00040 0.41205 0.00038 67 3PX -0.68548 -0.00296 0.00213 0.12267 0.00020 68 3PY 0.95505 0.00202 -0.00428 -0.21654 -0.00025 69 3PZ 0.00143 -1.42262 -1.47105 0.00066 -0.04699 70 4XX -0.01194 -0.00001 0.00007 0.00049 0.00001 71 4YY 0.05068 0.00013 -0.00020 -0.03502 -0.00031 72 4ZZ -0.05787 -0.00015 0.00012 -0.06254 0.00025 73 4XY -0.01155 -0.00010 -0.00012 0.04574 0.00006 74 4XZ 0.00004 -0.04870 -0.07139 -0.00006 0.02928 75 4YZ 0.00001 -0.04486 -0.02284 0.00009 -0.12614 76 10 H 1S -0.14309 0.00782 -0.02316 -0.38346 0.37417 77 2S -0.24207 -0.75292 -0.78452 0.17297 -0.53333 78 3PX -0.01223 0.01854 0.02088 0.00880 -0.01626 79 3PY 0.03300 0.02016 0.02276 -0.02074 0.02960 80 3PZ 0.01201 -0.03579 -0.02940 0.03259 -0.00326 81 11 H 1S -0.14281 -0.00893 0.02330 -0.38279 -0.37474 82 2S -0.24512 0.75101 0.78616 0.17169 0.53364 83 3PX -0.01219 -0.01864 -0.02084 0.00879 0.01627 84 3PY 0.03304 -0.01996 -0.02302 -0.02076 -0.02964 85 3PZ -0.01192 -0.03583 -0.02934 -0.03252 -0.00323 86 12 H 1S 0.13010 0.00070 -0.00020 -0.38949 -0.00025 87 2S 0.49703 0.00203 -0.00168 -0.05662 -0.00023 88 3PX -0.03142 -0.00011 0.00008 -0.02012 -0.00002 89 3PY 0.01128 0.00003 -0.00008 0.02068 0.00005 90 3PZ -0.00006 -0.01640 -0.03846 -0.00005 0.04033 91 13 C 1S -0.00796 -0.00004 -0.00002 -0.03537 -0.00001 92 2S -0.15022 -0.00056 0.00033 -0.11656 -0.00061 93 2PX 0.14500 0.00063 -0.00022 -0.09066 -0.00010 94 2PY 0.17540 0.00127 -0.00109 0.21033 -0.00011 95 2PZ -0.00367 0.43689 -0.67478 -0.00009 0.02674 96 3S 0.18130 0.00016 -0.00023 0.07108 0.00173 97 3PX -0.71555 -0.00319 0.00106 0.22555 0.00015 98 3PY -0.65480 -0.00390 0.00325 -0.00662 -0.00035 99 3PZ 0.01029 -1.20066 1.90628 -0.00008 -0.54378 100 4XX -0.05821 -0.00031 0.00019 0.00274 -0.00005 101 4YY -0.01739 -0.00023 0.00021 -0.01989 0.00030 102 4ZZ 0.03078 0.00028 -0.00036 -0.07779 -0.00025 103 4XY -0.02815 -0.00011 0.00007 -0.02375 0.00014 104 4XZ 0.00014 -0.00765 0.00383 0.00000 0.09013 105 4YZ 0.00076 -0.08006 0.13181 -0.00019 0.11929 106 14 H 1S 0.07416 -0.18368 0.26574 -0.34669 0.41737 107 2S 0.05912 0.86406 -1.38037 0.19807 -0.24916 108 3PX -0.00708 -0.00969 0.00402 0.00845 0.05362 109 3PY -0.02579 -0.02675 0.03571 -0.00884 0.03014 110 3PZ 0.01077 -0.02977 0.04894 -0.03221 -0.01286 111 15 H 1S 0.07148 0.18430 -0.26652 -0.34594 -0.41752 112 2S 0.07286 -0.86342 1.38050 0.19688 0.24826 113 3PX -0.00724 0.00963 -0.00400 0.00849 -0.05360 114 3PY -0.02618 0.02646 -0.03551 -0.00871 -0.03014 115 3PZ -0.01020 -0.02989 0.04908 0.03222 -0.01283 116 16 O 1S 0.01806 0.00008 -0.00003 -0.00041 0.00002 117 2S 0.02209 0.00020 -0.00007 -0.28177 -0.00079 118 2PX 0.18124 0.00070 -0.00051 -0.11995 0.00072 119 2PY -0.48891 -0.00233 0.00122 -0.05284 0.00015 120 2PZ 0.00045 -0.14211 0.01019 -0.00028 0.29551 121 3S -0.33997 -0.00146 0.00055 0.55529 0.00122 122 3PX -0.22009 -0.00094 0.00045 0.17966 -0.00095 123 3PY 0.38956 0.00215 -0.00134 0.10219 -0.00013 124 3PZ -0.00156 0.28815 -0.22416 0.00017 -0.17109 125 4XX 0.14317 0.00072 -0.00042 -0.07115 -0.00006 126 4YY 0.03511 0.00021 -0.00008 -0.06232 -0.00043 127 4ZZ -0.00961 -0.00004 0.00008 -0.07946 -0.00014 128 4XY -0.15325 -0.00070 0.00036 -0.03988 -0.00017 129 4XZ -0.00058 0.01953 -0.05608 0.00000 -0.01125 130 4YZ 0.00016 0.01141 -0.01512 0.00008 -0.08446 131 17 H 1S 0.56937 0.00244 -0.00146 0.11671 0.00054 132 2S -0.86920 -0.00401 0.00202 -0.17479 -0.00090 133 3PX -0.11478 -0.00058 0.00034 0.00237 -0.00017 134 3PY 0.09233 0.00042 -0.00020 0.01253 -0.00003 135 3PZ 0.00030 -0.00774 0.01289 0.00001 -0.01080 136 18 N 1S -0.00709 -0.00004 0.00003 0.01510 0.00000 137 2S 0.00271 0.00004 -0.00009 -0.32982 -0.00023 138 2PX -0.00928 0.00028 -0.00004 -0.01600 -0.00011 139 2PY -0.08125 -0.00031 -0.00025 0.05096 -0.00005 140 2PZ -0.00071 0.06965 -0.11581 0.00008 -0.10490 141 3S 0.02290 0.00025 -0.00012 0.07535 -0.00003 142 3PX -0.06868 -0.00125 0.00038 -0.02768 0.00011 143 3PY 0.13833 0.00056 0.00087 -0.13458 0.00009 144 3PZ 0.00156 -0.12449 0.24483 -0.00025 0.33779 145 4XX 0.00148 0.00002 -0.00006 -0.03455 -0.00008 146 4YY -0.03578 -0.00019 0.00015 -0.03660 0.00003 147 4ZZ 0.00670 0.00006 -0.00004 -0.05108 -0.00007 148 4XY -0.00155 0.00003 -0.00002 0.00747 0.00003 149 4XZ -0.00003 0.00185 -0.00284 -0.00003 0.02713 150 4YZ 0.00021 -0.01384 0.01929 -0.00004 0.01715 61 62 63 64 65 V V V V V Eigenvalues -- 0.69175 0.70034 0.71258 0.72184 0.72902 1 1 C 1S -0.00654 -0.00087 -0.01473 -0.01715 0.00146 2 2S -0.02322 -0.21262 0.14266 -0.30973 -0.77514 3 2PX -0.25987 0.10670 -0.06630 -0.09974 -0.02381 4 2PY 0.10795 -0.07642 0.23683 -0.18893 0.31176 5 2PZ -0.06313 0.05478 -0.14584 0.13643 -0.09592 6 3S 0.28764 0.38513 0.24187 1.06676 1.66567 7 3PX 0.65849 -0.21040 -0.06049 -0.01368 0.07627 8 3PY -0.41576 0.15247 -0.02943 0.31430 -0.61460 9 3PZ 0.41655 -0.22026 0.45209 0.05647 0.04256 10 4XX -0.10185 -0.01027 0.09866 -0.11175 0.07645 11 4YY 0.04737 -0.02951 -0.06684 0.04823 -0.04235 12 4ZZ 0.05334 0.01857 -0.01772 0.02507 -0.09507 13 4XY -0.07701 0.07249 -0.06058 -0.05849 -0.00324 14 4XZ -0.02359 -0.02109 0.02724 0.04458 -0.00319 15 4YZ -0.03801 -0.02392 0.13853 0.00412 0.01679 16 2 H 1S -0.37790 0.13600 -0.07495 -0.34648 0.19694 17 2S 0.59922 -0.34107 -0.01550 0.27179 -0.79889 18 3PX 0.03969 -0.01498 -0.03025 0.04009 -0.04774 19 3PY -0.00846 -0.00257 0.04302 -0.01552 -0.00468 20 3PZ 0.02099 0.00867 -0.04292 -0.02695 0.00672 21 3 H 1S 0.32926 0.08655 -0.50368 0.06644 -0.19519 22 2S -0.12563 -0.38499 0.83197 -0.41025 0.18029 23 3PX -0.00102 0.03724 -0.02257 -0.03053 -0.00093 24 3PY 0.00010 0.00493 -0.05777 0.02322 -0.01097 25 3PZ 0.00120 -0.01619 0.01129 -0.01272 0.00270 26 4 H 1S -0.04898 -0.24739 0.31047 -0.04148 0.21257 27 2S -0.52942 0.40705 -0.43668 -0.10190 -0.89452 28 3PX -0.00778 -0.00950 0.03217 -0.02160 0.04956 29 3PY -0.05846 0.01576 0.00927 -0.03222 -0.00552 30 3PZ 0.01278 0.00002 -0.01596 0.01113 0.00364 31 5 C 1S 0.00650 -0.00084 0.01475 -0.01716 0.00145 32 2S 0.02438 -0.21289 -0.14313 -0.31002 -0.77466 33 2PX 0.25930 0.10743 0.06590 -0.10062 -0.02333 34 2PY -0.10878 -0.07758 -0.23662 -0.18858 0.31190 35 2PZ -0.06292 -0.05521 -0.14520 -0.13573 0.09517 36 3S -0.28960 0.38379 -0.24012 1.06900 1.66473 37 3PX -0.65808 -0.21151 0.06143 -0.01127 0.07449 38 3PY 0.41795 0.15429 0.02938 0.31296 -0.61348 39 3PZ 0.41502 0.22215 0.45096 -0.05877 -0.04072 40 4XX 0.10163 -0.01041 -0.09860 -0.11186 0.07670 41 4YY -0.04739 -0.02934 0.06755 0.04827 -0.04259 42 4ZZ -0.05305 0.01845 0.01698 0.02519 -0.09507 43 4XY 0.07656 0.07295 0.06047 -0.05879 -0.00324 44 4XZ -0.02400 0.02096 0.02709 -0.04430 0.00300 45 4YZ -0.03807 0.02437 0.13827 -0.00425 -0.01715 46 6 H 1S 0.04940 -0.24857 -0.30949 -0.04134 0.21315 47 2S 0.52934 0.41002 0.43419 -0.10439 -0.89363 48 3PX 0.00771 -0.00960 -0.03210 -0.02154 0.04958 49 3PY 0.05841 0.01587 -0.00940 -0.03236 -0.00543 50 3PZ 0.01259 -0.00006 -0.01593 -0.01104 -0.00363 51 7 H 1S -0.32930 0.08740 0.50337 0.06670 -0.19628 52 2S 0.12586 -0.38747 -0.83067 -0.40977 0.18122 53 3PX 0.00084 0.03733 0.02249 -0.03049 -0.00102 54 3PY -0.00009 0.00513 0.05780 0.02319 -0.01104 55 3PZ 0.00118 0.01621 0.01111 0.01266 -0.00267 56 8 H 1S 0.37639 0.13696 0.07488 -0.34713 0.19719 57 2S -0.59648 -0.34211 0.01552 0.27299 -0.79938 58 3PX -0.03951 -0.01494 0.03025 0.04013 -0.04782 59 3PY 0.00855 -0.00272 -0.04318 -0.01546 -0.00460 60 3PZ 0.02109 -0.00874 -0.04278 0.02695 -0.00657 61 9 C 1S 0.00001 -0.00137 0.00000 0.00025 -0.00509 62 2S 0.00006 -0.29577 -0.00002 -0.62354 -0.62135 63 2PX 0.00019 -0.30042 0.00064 0.06365 0.03069 64 2PY -0.00040 0.32847 -0.00107 -0.09234 -0.15937 65 2PZ -0.16337 -0.00085 -0.20672 0.00030 0.00033 66 3S -0.00075 0.78962 -0.00034 0.91097 1.57432 67 3PX 0.00026 0.47151 -0.00087 0.39196 -0.16298 68 3PY 0.00051 -0.66730 0.00162 0.22129 0.34291 69 3PZ 0.13333 0.00092 -0.00098 -0.00017 -0.00060 70 4XX -0.00011 0.13965 -0.00030 -0.06524 -0.07965 71 4YY 0.00017 0.01439 0.00011 -0.09230 0.01484 72 4ZZ -0.00006 -0.17355 0.00017 0.08488 0.01507 73 4XY -0.00005 -0.10930 0.00008 -0.02889 0.03516 74 4XZ -0.06001 -0.00002 -0.08738 0.00013 -0.00005 75 4YZ 0.12227 -0.00007 0.07767 0.00018 -0.00002 76 10 H 1S -0.32619 -0.30969 -0.19942 0.12403 0.11380 77 2S 0.49557 0.53771 0.20614 -0.44796 -0.64181 78 3PX 0.02066 -0.01514 0.03859 -0.00450 0.00284 79 3PY -0.02226 0.02454 -0.02222 -0.02375 0.01788 80 3PZ 0.01130 0.04284 0.00583 -0.04114 -0.02178 81 11 H 1S 0.32685 -0.30852 0.20079 0.12360 0.11370 82 2S -0.49641 0.53628 -0.20917 -0.44762 -0.64158 83 3PX -0.02064 -0.01531 -0.03855 -0.00445 0.00286 84 3PY 0.02217 0.02454 0.02216 -0.02366 0.01791 85 3PZ 0.01136 -0.04288 0.00598 0.04117 0.02173 86 12 H 1S -0.00056 0.62170 -0.00123 -0.15060 -0.19899 87 2S 0.00079 -1.51609 0.00284 -0.21514 0.19091 88 3PX -0.00003 0.05232 -0.00009 0.00224 -0.00258 89 3PY -0.00005 -0.04559 0.00004 0.00101 -0.00002 90 3PZ -0.05930 -0.00005 -0.03823 0.00007 -0.00001 91 13 C 1S 0.00000 0.00305 0.00000 -0.00961 -0.01449 92 2S -0.00017 -0.68313 0.00042 -0.89698 -0.41787 93 2PX -0.00027 0.10018 -0.00023 -0.09771 -0.04486 94 2PY -0.00049 -0.11330 -0.00046 -0.41961 0.02322 95 2PZ 0.09528 -0.00037 -0.39327 0.00051 0.00030 96 3S 0.00139 1.73329 -0.00150 2.20907 0.90210 97 3PX -0.00015 0.01176 -0.00001 -0.10657 0.43183 98 3PY -0.00005 0.24136 0.00082 0.65793 0.08057 99 3PZ -0.59888 0.00050 0.81214 -0.00008 -0.00098 100 4XX 0.00008 -0.05022 -0.00002 -0.04681 -0.04760 101 4YY 0.00020 -0.03744 0.00000 -0.05866 -0.01126 102 4ZZ -0.00017 0.06049 0.00000 0.04293 -0.01688 103 4XY 0.00024 -0.01237 0.00009 0.02995 -0.05165 104 4XZ 0.06097 0.00008 0.05721 -0.00022 0.00005 105 4YZ 0.04754 0.00008 -0.00453 0.00000 0.00007 106 14 H 1S 0.21569 0.23213 -0.00701 0.11309 -0.01935 107 2S 0.06592 -0.71122 -0.38303 -0.87198 -0.24277 108 3PX 0.03606 -0.01010 0.02993 0.01268 0.00039 109 3PY 0.00338 0.00374 0.00341 0.00679 0.01083 110 3PZ -0.00646 0.04020 0.02662 0.04742 -0.00098 111 15 H 1S -0.21592 0.23196 0.00669 0.11413 -0.02013 112 2S -0.06667 -0.71039 0.38403 -0.87270 -0.24267 113 3PX -0.03599 -0.01022 -0.02988 0.01289 0.00034 114 3PY -0.00332 0.00365 -0.00337 0.00674 0.01079 115 3PZ -0.00649 -0.04013 0.02665 -0.04741 0.00089 116 16 O 1S 0.00004 -0.00723 0.00001 0.01064 -0.00981 117 2S -0.00076 -0.00386 0.00006 -0.09640 0.19502 118 2PX 0.00119 -0.11103 0.00014 0.15798 -0.30520 119 2PY 0.00047 0.11813 -0.00026 -0.11348 -0.05491 120 2PZ 0.41183 0.00085 0.11934 -0.00061 0.00095 121 3S 0.00108 -0.19429 0.00012 0.01962 -0.40147 122 3PX -0.00182 0.10330 0.00008 -0.37717 0.52329 123 3PY -0.00069 -0.15995 0.00008 -0.00753 0.06542 124 3PZ -0.29703 -0.00099 -0.25729 0.00081 -0.00107 125 4XX -0.00004 -0.07163 0.00008 -0.00185 -0.00346 126 4YY -0.00022 -0.03716 0.00002 0.00490 0.02556 127 4ZZ -0.00029 0.04202 -0.00003 -0.00528 0.07917 128 4XY -0.00012 0.00651 0.00003 -0.04504 0.04828 129 4XZ -0.00348 0.00023 0.00098 -0.00008 0.00024 130 4YZ -0.02714 -0.00005 -0.01351 0.00018 -0.00013 131 17 H 1S 0.00059 -0.16610 0.00032 0.08705 -0.19546 132 2S -0.00126 0.23446 -0.00009 -0.42446 0.61594 133 3PX -0.00019 0.06020 -0.00001 -0.03569 0.07843 134 3PY 0.00003 -0.01293 0.00001 0.05627 -0.04479 135 3PZ -0.00473 -0.00012 0.00326 0.00007 -0.00016 136 18 N 1S -0.00001 0.00510 -0.00001 0.00690 0.00718 137 2S -0.00004 0.02662 0.00002 -0.03868 -0.01694 138 2PX -0.00018 -0.00061 -0.00001 -0.11316 -0.00638 139 2PY -0.00052 0.10854 -0.00077 -0.32126 0.13422 140 2PZ -0.11027 -0.00073 -0.33239 0.00082 -0.00007 141 3S 0.00025 -0.45586 0.00005 -0.60952 -0.72450 142 3PX 0.00042 0.03525 -0.00004 0.35766 0.06467 143 3PY 0.00135 -0.36505 0.00231 0.88860 -0.38348 144 3PZ 0.35552 0.00202 0.93333 -0.00245 0.00028 145 4XX -0.00011 -0.02542 0.00004 -0.08084 0.06231 146 4YY 0.00005 0.06444 -0.00002 -0.00444 -0.08934 147 4ZZ 0.00001 -0.03367 -0.00002 0.04703 0.00356 148 4XY -0.00002 0.01100 0.00000 -0.02478 0.01028 149 4XZ 0.03090 0.00004 -0.00037 -0.00006 0.00008 150 4YZ 0.02008 -0.00004 0.06686 0.00000 0.00011 66 67 68 69 70 V V V V V Eigenvalues -- 0.73568 0.74558 0.75327 0.78062 0.78480 1 1 C 1S 0.00670 -0.00696 -0.00373 -0.00825 0.01587 2 2S -0.14758 0.09303 0.54678 0.33353 -0.89610 3 2PX -0.30789 0.37397 -0.06483 0.03119 0.01876 4 2PY 0.05190 0.06504 0.13699 -0.06073 0.23968 5 2PZ -0.04493 -0.05794 -0.31960 -0.15135 0.31217 6 3S 0.03209 -0.00249 -1.43546 -0.89658 2.50981 7 3PX 0.24449 -0.71106 -0.04331 0.07911 -0.02301 8 3PY -0.07039 -0.02690 -0.27180 0.16315 -0.30631 9 3PZ -0.20390 0.25021 0.51406 0.25287 -0.61367 10 4XX 0.04820 -0.01132 0.08268 0.01534 0.05451 11 4YY -0.05229 -0.00268 -0.00376 -0.00391 -0.02009 12 4ZZ -0.01281 0.01931 -0.05323 -0.00811 -0.04818 13 4XY -0.10020 0.13353 -0.02871 0.05473 0.00606 14 4XZ 0.09658 -0.00614 0.02862 -0.01936 0.00909 15 4YZ -0.02445 0.03055 0.08562 0.04392 -0.02441 16 2 H 1S -0.19213 0.30768 -0.02543 0.05569 0.37310 17 2S 0.34443 -0.84243 0.12497 0.12116 -1.03897 18 3PX 0.00226 -0.02578 0.00105 0.00695 -0.05437 19 3PY 0.03213 -0.02751 0.02555 0.01205 -0.02388 20 3PZ -0.03448 0.01153 -0.02009 0.00827 0.00437 21 3 H 1S 0.01486 -0.05506 -0.47652 -0.24834 0.21209 22 2S -0.13900 0.19578 1.30150 0.56534 -0.88603 23 3PX -0.05582 0.02371 -0.01037 0.01656 -0.00311 24 3PY -0.00372 -0.01769 -0.05147 -0.02594 0.02993 25 3PZ -0.00403 0.00329 0.03963 0.01636 -0.03990 26 4 H 1S 0.34379 -0.42917 0.11510 -0.22476 0.34960 27 2S -0.54466 0.97213 -0.01923 0.46280 -0.99056 28 3PX 0.03963 -0.03210 0.00668 -0.01714 0.05242 29 3PY -0.00656 0.02634 0.01621 0.01753 -0.01718 30 3PZ 0.04423 -0.02201 0.01065 -0.01672 0.01166 31 5 C 1S 0.00673 0.00696 -0.00374 -0.00827 -0.01587 32 2S -0.14803 -0.09306 0.54657 0.33424 0.89601 33 2PX -0.30785 -0.37390 -0.06498 0.03122 -0.01897 34 2PY 0.05215 -0.06508 0.13791 -0.06057 -0.23898 35 2PZ 0.04473 -0.05769 0.31924 0.15176 0.31266 36 3S 0.03294 0.00232 -1.43439 -0.89872 -2.50960 37 3PX 0.24450 0.71120 -0.04274 0.07912 0.02309 38 3PY -0.07074 0.02729 -0.27318 0.16258 0.30493 39 3PZ 0.20406 0.25016 -0.51370 -0.25377 -0.61427 40 4XX 0.04808 0.01130 0.08259 0.01530 -0.05455 41 4YY -0.05206 0.00283 -0.00409 -0.00408 0.02001 42 4ZZ -0.01289 -0.01947 -0.05281 -0.00789 0.04828 43 4XY -0.10044 -0.13349 -0.02885 0.05478 -0.00614 44 4XZ -0.09630 -0.00578 -0.02854 0.01926 0.00903 45 4YZ 0.02472 0.03051 -0.08575 -0.04393 -0.02431 46 6 H 1S 0.34368 0.42904 0.11500 -0.22517 -0.34932 47 2S -0.54496 -0.97203 -0.01982 0.46371 0.99016 48 3PX 0.03961 0.03210 0.00669 -0.01718 -0.05241 49 3PY -0.00673 -0.02639 0.01615 0.01757 0.01719 50 3PZ -0.04425 -0.02194 -0.01069 0.01669 0.01158 51 7 H 1S 0.01552 0.05504 -0.47630 -0.24839 -0.21197 52 2S -0.13961 -0.19577 1.30117 0.56601 0.88569 53 3PX -0.05580 -0.02367 -0.01037 0.01658 0.00305 54 3PY -0.00365 0.01770 -0.05156 -0.02600 -0.03000 55 3PZ 0.00405 0.00324 -0.03949 -0.01633 -0.03982 56 8 H 1S -0.19207 -0.30750 -0.02566 0.05543 -0.37341 57 2S 0.34388 0.84229 0.12541 0.12185 1.03951 58 3PX 0.00226 0.02577 0.00109 0.00699 0.05441 59 3PY 0.03216 0.02752 0.02558 0.01204 0.02388 60 3PZ 0.03434 0.01145 0.02001 -0.00832 0.00435 61 9 C 1S 0.00606 0.00000 -0.00449 0.01452 0.00000 62 2S -0.15602 -0.00007 0.29847 -1.15647 0.00046 63 2PX -0.29404 0.00001 0.12088 -0.35783 0.00017 64 2PY 0.35646 -0.00066 -0.02101 -0.31483 0.00005 65 2PZ -0.00066 -0.46837 0.00010 0.00036 -0.07476 66 3S 0.13020 0.00035 -0.83866 3.14668 -0.00144 67 3PX 0.56188 -0.00022 -0.35283 0.65635 -0.00025 68 3PY -0.36318 0.00119 0.28631 0.63646 -0.00019 69 3PZ 0.00101 0.83022 -0.00036 -0.00086 -0.04681 70 4XX 0.02164 0.00001 -0.00485 -0.04539 0.00001 71 4YY 0.06695 0.00035 0.04746 -0.01089 0.00018 72 4ZZ -0.09675 -0.00035 -0.03741 0.02279 -0.00018 73 4XY -0.09435 -0.00005 -0.01281 -0.06360 -0.00005 74 4XZ 0.00015 -0.03144 0.00005 0.00007 -0.03010 75 4YZ -0.00023 0.13607 -0.00016 0.00007 0.07064 76 10 H 1S -0.10078 -0.36618 -0.08706 0.36889 -0.18093 77 2S 0.23178 0.96228 0.15400 -1.25995 0.25953 78 3PX -0.01119 0.02623 -0.00286 -0.01517 0.01906 79 3PY 0.01824 -0.02519 0.00917 0.03475 -0.00463 80 3PZ 0.03305 0.03583 0.02021 -0.05686 0.00827 81 11 H 1S -0.10071 0.36614 -0.08719 0.36900 0.18060 82 2S 0.23117 -0.96239 0.15405 -1.26001 -0.25851 83 3PX -0.01118 -0.02624 -0.00285 -0.01519 -0.01907 84 3PY 0.01818 0.02533 0.00911 0.03490 0.00463 85 3PZ -0.03309 0.03575 -0.02024 0.05677 0.00819 86 12 H 1S 0.33789 0.00011 -0.00280 0.38771 -0.00010 87 2S -0.87734 -0.00008 0.45409 -1.17111 0.00046 88 3PX 0.01858 0.00000 -0.02558 0.04583 -0.00002 89 3PY -0.06625 -0.00005 -0.00014 -0.04505 -0.00002 90 3PZ 0.00010 -0.03084 0.00002 0.00005 -0.02039 91 13 C 1S -0.02555 0.00000 0.00564 -0.00015 -0.00001 92 2S 0.11904 0.00008 -0.60565 0.28098 -0.00030 93 2PX 0.06080 -0.00005 0.11081 -0.06678 0.00011 94 2PY 0.01919 0.00039 -0.40161 0.10223 -0.00010 95 2PZ -0.00005 0.27359 0.00042 -0.00016 0.01244 96 3S 0.59121 -0.00024 2.25284 -0.78178 0.00078 97 3PX 0.44257 0.00016 -0.30659 0.07915 -0.00002 98 3PY -0.37281 -0.00102 0.58117 -0.11397 -0.00014 99 3PZ 0.00053 -0.78761 -0.00022 0.00002 -0.29315 100 4XX 0.08062 -0.00002 -0.03748 0.04593 -0.00007 101 4YY 0.03553 -0.00009 0.02800 0.02273 0.00009 102 4ZZ -0.10620 0.00013 0.03374 -0.05154 -0.00006 103 4XY -0.06261 0.00006 0.00864 0.02257 -0.00002 104 4XZ 0.00014 0.04136 -0.00011 0.00005 0.04370 105 4YZ -0.00020 -0.06245 -0.00009 -0.00003 0.05681 106 14 H 1S -0.25011 -0.15977 0.31336 -0.16668 0.14156 107 2S 0.33325 0.70346 -1.06293 0.43874 -0.07338 108 3PX -0.02188 0.00818 0.00170 -0.00434 0.01858 109 3PY 0.01708 -0.00734 0.02746 -0.00147 0.00029 110 3PZ -0.02811 -0.02498 0.04272 -0.02198 -0.00070 111 15 H 1S -0.24977 0.15978 0.31391 -0.16683 -0.14135 112 2S 0.33285 -0.70324 -1.06328 0.43888 0.07262 113 3PX -0.02189 -0.00818 0.00180 -0.00438 -0.01859 114 3PY 0.01716 0.00728 0.02738 -0.00142 -0.00028 115 3PZ 0.02807 -0.02499 -0.04276 0.02199 -0.00074 116 16 O 1S 0.00361 0.00000 0.00642 0.00187 0.00000 117 2S -0.12234 -0.00007 0.03900 -0.14634 0.00010 118 2PX 0.16926 0.00003 0.10104 0.07324 -0.00005 119 2PY -0.11377 0.00009 0.13661 0.09008 -0.00031 120 2PZ -0.00048 0.11130 -0.00028 -0.00051 -0.07741 121 3S 0.25453 0.00004 -0.34206 0.37307 -0.00013 122 3PX -0.26633 0.00000 -0.22438 -0.11392 0.00006 123 3PY 0.12892 -0.00001 -0.35989 -0.08620 0.00047 124 3PZ 0.00054 -0.03167 0.00038 0.00062 0.13997 125 4XX 0.00601 -0.00001 0.00728 -0.01029 0.00008 126 4YY -0.00703 -0.00006 0.00749 -0.03768 -0.00009 127 4ZZ -0.05651 0.00000 0.00068 -0.06780 0.00016 128 4XY -0.04630 -0.00001 -0.01604 -0.00988 -0.00006 129 4XZ -0.00024 0.00041 0.00007 -0.00014 -0.02223 130 4YZ 0.00011 -0.00785 0.00003 -0.00002 -0.06090 131 17 H 1S 0.21405 0.00007 0.03681 0.10499 -0.00002 132 2S -0.41946 0.00003 -0.12582 -0.20017 -0.00012 133 3PX -0.05976 0.00001 0.01095 -0.02641 -0.00008 134 3PY 0.03487 -0.00004 0.02185 -0.00144 -0.00002 135 3PZ 0.00017 -0.00137 -0.00005 0.00006 -0.00550 136 18 N 1S 0.00013 0.00000 -0.00202 0.00017 0.00000 137 2S -0.00862 -0.00001 -0.00417 -0.01598 -0.00003 138 2PX -0.32927 0.00006 -0.14230 0.04483 -0.00010 139 2PY 0.22689 -0.00006 0.06168 0.02485 -0.00015 140 2PZ -0.00031 -0.12532 0.00007 -0.00012 -0.11020 141 3S -0.07476 0.00003 0.22207 0.01786 0.00008 142 3PX 1.00920 -0.00020 0.48117 -0.25143 0.00037 143 3PY -0.73723 0.00020 -0.25978 -0.11331 0.00061 144 3PZ 0.00108 0.41065 -0.00025 0.00049 0.46613 145 4XX 0.02533 0.00002 0.02719 -0.01124 0.00000 146 4YY 0.02531 0.00002 -0.07780 -0.01072 -0.00006 147 4ZZ -0.06120 -0.00006 0.05065 0.01697 0.00004 148 4XY -0.07117 -0.00014 -0.00301 -0.02484 -0.00002 149 4XZ 0.00005 -0.12690 -0.00002 0.00002 -0.01281 150 4YZ -0.00010 0.02317 0.00015 0.00004 -0.01966 71 72 73 74 75 V V V V V Eigenvalues -- 0.84819 0.89317 1.00389 1.04524 1.13609 1 1 C 1S 0.00461 0.00491 0.01204 -0.00088 0.02488 2 2S -0.43144 -0.13296 0.17654 -0.03838 0.40068 3 2PX 0.07734 0.05188 0.05296 0.07666 0.03148 4 2PY 0.19014 0.00322 0.09938 0.02660 0.04567 5 2PZ 0.05817 0.02168 -0.07392 0.01002 -0.00454 6 3S 1.22563 -0.07865 -0.61744 0.08817 -1.18423 7 3PX -0.16587 -0.42068 -0.01573 -0.04527 0.05636 8 3PY -0.47093 -0.37089 -0.01595 -0.08713 -0.13417 9 3PZ -0.03332 -0.28375 -0.05981 -0.03942 -0.05066 10 4XX 0.01883 0.03501 0.11126 0.02640 -0.02255 11 4YY 0.00988 0.00681 -0.24256 -0.02495 0.16313 12 4ZZ -0.03279 -0.05617 0.15516 -0.00602 -0.09144 13 4XY 0.05556 0.03588 0.00473 -0.04364 -0.02408 14 4XZ -0.01528 0.04388 -0.03279 -0.27951 -0.09982 15 4YZ -0.00104 -0.03350 -0.03604 -0.00331 0.00392 16 2 H 1S 0.29600 0.14154 0.08818 0.09983 0.05689 17 2S -0.93131 -0.67110 0.10343 -0.16125 0.24890 18 3PX -0.03363 -0.02710 -0.04555 -0.01591 0.04122 19 3PY -0.01478 0.02256 0.04672 -0.00008 -0.06086 20 3PZ 0.00935 0.00644 0.00630 0.08521 0.03585 21 3 H 1S 0.04560 0.03842 -0.03822 -0.00042 0.12806 22 2S -0.11017 0.03279 0.10272 0.01439 0.20874 23 3PX 0.02060 -0.00514 0.00715 0.09539 0.02142 24 3PY 0.01140 0.01401 -0.07238 -0.00628 0.02571 25 3PZ -0.00498 -0.00157 -0.03013 -0.00671 0.01789 26 4 H 1S 0.03476 0.13685 0.06568 -0.02632 0.03505 27 2S -0.33141 -0.00385 0.09289 -0.05129 0.10978 28 3PX 0.01681 0.00017 0.05107 -0.00051 -0.02732 29 3PY -0.01076 -0.00914 0.06842 0.01356 -0.02980 30 3PZ -0.00624 0.01758 -0.01060 -0.08406 -0.01801 31 5 C 1S 0.00457 -0.00487 0.01199 0.00089 0.02456 32 2S -0.43113 0.13443 0.17555 0.03854 0.39614 33 2PX 0.07700 -0.05165 0.05282 -0.07669 0.03139 34 2PY 0.19005 -0.00345 0.09972 -0.02662 0.04614 35 2PZ -0.05839 0.02219 0.07382 0.01001 0.00504 36 3S 1.22615 0.07319 -0.61542 -0.08848 -1.17193 37 3PX -0.16418 0.42102 -0.01625 0.04525 0.05539 38 3PY -0.47026 0.37147 -0.01719 0.08697 -0.13606 39 3PZ 0.03312 -0.28453 0.05975 -0.03963 0.04849 40 4XX 0.01870 -0.03485 0.11131 -0.02654 -0.02257 41 4YY 0.00983 -0.00726 -0.24248 0.02524 0.16268 42 4ZZ -0.03261 0.05649 0.15489 0.00589 -0.09165 43 4XY 0.05549 -0.03588 0.00490 0.04299 -0.02358 44 4XZ 0.01537 0.04402 0.03264 -0.27964 0.10052 45 4YZ 0.00081 -0.03320 0.03717 -0.00335 -0.00473 46 6 H 1S 0.03412 -0.13676 0.06580 0.02634 0.03432 47 2S -0.33175 0.00516 0.09215 0.05137 0.10735 48 3PX 0.01680 -0.00015 0.05110 0.00044 -0.02731 49 3PY -0.01075 0.00933 0.06838 -0.01384 -0.02985 50 3PZ 0.00633 0.01756 0.01037 -0.08404 0.01823 51 7 H 1S 0.04554 -0.03852 -0.03824 0.00057 0.12735 52 2S -0.10994 -0.03231 0.10305 -0.01437 0.20904 53 3PX 0.02068 0.00510 0.00717 -0.09540 0.02177 54 3PY 0.01133 -0.01412 -0.07235 0.00636 0.02545 55 3PZ 0.00495 -0.00153 0.03034 -0.00675 -0.01781 56 8 H 1S 0.29536 -0.14200 0.08819 -0.09983 0.05609 57 2S -0.92923 0.67400 0.10145 0.16124 0.24446 58 3PX -0.03355 0.02713 -0.04561 0.01598 0.04110 59 3PY -0.01483 -0.02251 0.04682 0.00022 -0.06073 60 3PZ -0.00935 0.00651 -0.00646 0.08522 -0.03617 61 9 C 1S -0.01857 0.00002 0.00117 -0.00001 0.00637 62 2S 0.03284 -0.00021 0.02136 -0.00019 0.06562 63 2PX 0.06425 -0.00046 -0.08988 -0.00006 -0.22017 64 2PY -0.00887 0.00026 -0.02339 -0.00001 0.11294 65 2PZ 0.00026 0.19607 -0.00023 -0.04742 -0.00023 66 3S -0.03606 0.00200 0.45552 0.00056 0.44044 67 3PX -0.24055 0.00062 0.12735 0.00011 0.29669 68 3PY -0.10073 -0.00107 -0.43697 -0.00018 -0.62903 69 3PZ -0.00011 -0.20917 0.00085 -0.09806 0.00071 70 4XX -0.00537 0.00012 0.18655 -0.00007 -0.09567 71 4YY -0.02507 -0.00008 -0.24439 -0.00004 0.20692 72 4ZZ 0.00150 0.00005 0.08648 0.00007 -0.07655 73 4XY 0.02610 0.00027 0.03959 -0.00034 0.06887 74 4XZ 0.00012 0.12448 -0.00036 -0.27128 -0.00046 75 4YZ 0.00005 -0.00449 0.00046 -0.06943 -0.00048 76 10 H 1S -0.07638 0.06798 0.06378 -0.05143 0.05616 77 2S 0.11502 -0.17507 0.04750 -0.07004 0.08724 78 3PX 0.00707 -0.03982 0.02916 0.08103 0.04143 79 3PY -0.00805 0.00351 -0.06639 -0.00778 0.03385 80 3PZ 0.00316 -0.01668 -0.05439 0.00584 0.03041 81 11 H 1S -0.07643 -0.06758 0.06407 0.05137 0.05662 82 2S 0.11519 0.17447 0.04691 0.06978 0.08692 83 3PX 0.00716 0.03990 0.02894 -0.08104 0.04120 84 3PY -0.00806 -0.00359 -0.06625 0.00784 0.03379 85 3PZ -0.00318 -0.01659 0.05461 0.00576 -0.03050 86 12 H 1S -0.14755 0.00001 -0.13238 0.00001 -0.05281 87 2S 0.29691 -0.00109 -0.23720 -0.00018 -0.39066 88 3PX -0.00178 0.00005 0.03978 0.00000 -0.01750 89 3PY 0.02261 0.00006 0.06085 -0.00016 -0.08162 90 3PZ 0.00003 0.04910 -0.00018 -0.08857 -0.00005 91 13 C 1S 0.00404 -0.00002 -0.02916 0.00002 -0.06127 92 2S -0.12309 0.00033 -0.39979 0.00043 -0.80364 93 2PX 0.00414 -0.00025 -0.01638 0.00000 0.01708 94 2PY -0.06259 0.00000 -0.10310 0.00008 0.00498 95 2PZ -0.00016 -0.15695 0.00028 -0.04540 0.00029 96 3S 0.69680 -0.00143 0.96762 -0.00143 2.00327 97 3PX -0.62299 0.00221 0.62248 0.00011 1.24541 98 3PY -0.14487 0.00149 0.10429 0.00039 0.00940 99 3PZ 0.00135 1.32921 -0.00191 0.46663 -0.00305 100 4XX 0.07262 -0.00011 0.12634 0.00001 -0.13109 101 4YY 0.07228 -0.00018 -0.22121 0.00030 0.11448 102 4ZZ -0.06562 0.00020 0.03892 -0.00026 -0.07516 103 4XY 0.09988 -0.00006 0.04892 -0.00041 -0.00673 104 4XZ -0.00016 -0.07548 -0.00016 -0.34144 0.00002 105 4YZ -0.00038 -0.16313 0.00048 0.04921 -0.00029 106 14 H 1S -0.08023 -0.24619 -0.06543 -0.05679 -0.22653 107 2S -0.00367 -0.30901 -0.16417 -0.23916 -0.27048 108 3PX 0.00250 -0.01587 0.01420 -0.10328 0.04165 109 3PY 0.02312 -0.01430 -0.03654 -0.01201 0.04708 110 3PZ -0.01097 0.03310 0.03895 0.00920 -0.03594 111 15 H 1S -0.07932 0.24593 -0.06608 0.05686 -0.22783 112 2S -0.00394 0.30998 -0.16546 0.23992 -0.27299 113 3PX 0.00258 0.01594 0.01429 0.10329 0.04165 114 3PY 0.02319 0.01435 -0.03671 0.01208 0.04687 115 3PZ 0.01102 0.03313 -0.03896 0.00928 0.03566 116 16 O 1S -0.00044 -0.00003 -0.02055 -0.00002 -0.03883 117 2S -0.65686 -0.00050 -0.32291 -0.00056 -0.56008 118 2PX 0.44561 0.00084 0.14758 0.00018 0.13160 119 2PY 0.44662 -0.00092 -0.31762 0.00000 -0.31791 120 2PZ -0.00059 0.69817 -0.00052 0.07637 -0.00044 121 3S 1.00784 0.00222 0.89588 0.00149 1.46911 122 3PX -0.98190 -0.00092 -0.46867 -0.00015 -0.58955 123 3PY -0.77544 0.00159 0.57988 0.00001 0.88678 124 3PZ 0.00099 -1.17564 0.00142 -0.25088 0.00166 125 4XX -0.13953 0.00017 -0.18110 -0.00003 -0.20624 126 4YY -0.21936 -0.00012 -0.06209 0.00008 -0.30012 127 4ZZ -0.21589 -0.00044 -0.02724 -0.00049 0.05429 128 4XY -0.03732 -0.00007 0.02078 -0.00007 0.03477 129 4XZ -0.00006 0.15496 -0.00003 0.10384 0.00072 130 4YZ 0.00017 0.05931 -0.00010 0.12803 -0.00046 131 17 H 1S 0.16802 0.00011 -0.21094 0.00013 -0.45781 132 2S -0.95196 -0.00031 -0.33157 -0.00044 -0.32917 133 3PX -0.07046 -0.00011 -0.03221 0.00000 -0.03698 134 3PY 0.02145 0.00013 0.03868 0.00017 0.00641 135 3PZ 0.00013 -0.07099 0.00015 -0.03638 -0.00006 136 18 N 1S 0.00316 -0.00001 0.01308 0.00000 0.02434 137 2S 0.03095 0.00017 0.14768 0.00002 0.28199 138 2PX 0.00709 0.00036 0.13096 -0.00005 0.11809 139 2PY -0.07271 0.00081 0.11931 0.00001 0.14173 140 2PZ 0.00046 0.24442 -0.00036 0.02234 -0.00037 141 3S -0.17607 -0.00071 -0.60078 0.00014 -1.07781 142 3PX -0.13961 -0.00105 -0.25414 -0.00009 -0.00874 143 3PY 0.23544 -0.00339 -0.70433 -0.00011 -1.02244 144 3PZ -0.00185 -1.12007 0.00180 -0.14046 0.00092 145 4XX -0.00040 0.00000 -0.15573 0.00008 0.19964 146 4YY 0.00145 0.00000 0.40393 -0.00018 -0.21593 147 4ZZ 0.01079 0.00001 -0.17472 0.00010 0.16116 148 4XY -0.00801 -0.00002 0.02542 0.00054 0.11559 149 4XZ -0.00018 -0.11009 0.00024 0.44389 -0.00001 150 4YZ -0.00010 -0.07141 -0.00075 0.00454 0.00061 76 77 78 79 80 V V V V V Eigenvalues -- 1.16078 1.24947 1.28001 1.29339 1.31140 1 1 C 1S 0.03576 -0.09977 0.03021 -0.02600 0.01831 2 2S 0.54694 -1.30832 0.36983 -0.33056 0.24009 3 2PX -0.13762 0.00833 0.20188 -0.12899 0.03527 4 2PY 0.14258 0.01740 0.08215 0.06046 0.13166 5 2PZ 0.06599 -0.17490 0.00039 -0.07453 -0.05705 6 3S -1.19009 3.63063 -1.08482 0.98873 -0.63923 7 3PX 0.15551 -0.13284 -0.69723 0.48161 -0.14453 8 3PY -0.56580 0.07032 -0.32237 -0.12629 -0.52266 9 3PZ -0.02527 0.84278 -0.12107 0.37951 0.20619 10 4XX 0.00585 -0.03903 0.01458 0.02846 0.14714 11 4YY 0.05868 -0.05363 0.02720 -0.14802 -0.39141 12 4ZZ -0.00162 -0.06279 0.00003 0.08740 0.26526 13 4XY 0.04214 0.01163 -0.01166 0.07221 -0.00790 14 4XZ 0.07305 -0.08085 -0.09621 0.32648 -0.10277 15 4YZ 0.03830 0.00850 -0.00270 -0.00868 -0.03928 16 2 H 1S 0.18693 -0.37769 0.00117 -0.07024 0.02526 17 2S -0.12795 -0.60025 -0.26635 0.01457 -0.11157 18 3PX 0.00710 -0.00171 -0.03226 0.02282 -0.07779 19 3PY 0.00770 0.01467 0.01849 -0.01221 0.08429 20 3PZ -0.01108 0.08037 0.07712 -0.10070 0.09485 21 3 H 1S 0.22798 -0.28417 0.14486 -0.05432 0.11849 22 2S 0.36640 -0.12142 0.18491 0.06333 0.30454 23 3PX 0.02072 0.02903 -0.03332 -0.05981 0.02395 24 3PY -0.02435 -0.02049 -0.01644 -0.07284 -0.18374 25 3PZ -0.02422 -0.00376 -0.00857 -0.03982 -0.11184 26 4 H 1S 0.12603 -0.34113 0.19249 -0.15140 0.05869 27 2S -0.08815 -0.45891 0.35192 -0.36490 -0.00306 28 3PX 0.00029 -0.00625 -0.04347 0.05973 0.05145 29 3PY -0.03151 -0.01055 -0.05417 0.06468 0.06457 30 3PZ 0.04130 0.00505 -0.06563 0.17524 0.01083 31 5 C 1S 0.03623 0.09944 0.03085 0.02588 -0.01943 32 2S 0.55338 1.30409 0.37810 0.32932 -0.25613 33 2PX -0.13736 -0.00847 0.20273 0.12751 -0.03566 34 2PY 0.14203 -0.01865 0.08147 -0.06106 -0.13409 35 2PZ -0.06726 -0.17467 -0.00199 -0.07432 -0.05684 36 3S -1.20772 -3.61919 -1.10853 -0.98519 0.68294 37 3PX 0.15567 0.13525 -0.70007 -0.47638 0.14535 38 3PY -0.56424 -0.06366 -0.32103 0.12865 0.53192 39 3PZ 0.03067 0.84170 0.12896 0.37878 0.20242 40 4XX 0.00606 0.03893 0.01440 -0.02853 -0.14709 41 4YY 0.05882 0.05358 0.02884 0.14783 0.39075 42 4ZZ -0.00110 0.06258 -0.00055 -0.08732 -0.26612 43 4XY 0.04178 -0.01235 -0.01195 -0.07115 0.00684 44 4XZ -0.07366 -0.07926 0.09820 0.32506 -0.09671 45 4YZ -0.03840 0.00875 0.00255 -0.00939 -0.04108 46 6 H 1S 0.12751 0.33928 0.19519 0.15045 -0.06312 47 2S -0.08489 0.45768 0.35674 0.36262 -0.00076 48 3PX 0.00030 0.00636 -0.04391 -0.05941 -0.05125 49 3PY -0.03146 0.01092 -0.05450 -0.06387 -0.06410 50 3PZ -0.04126 0.00548 0.06709 0.17452 0.01378 51 7 H 1S 0.22911 0.28223 0.14648 0.05380 -0.12374 52 2S 0.36640 0.11900 0.18469 -0.06409 -0.31159 53 3PX 0.02040 -0.02861 -0.03297 0.05981 -0.02194 54 3PY -0.02411 0.02076 -0.01565 0.07277 0.18442 55 3PZ 0.02419 -0.00404 0.00821 -0.04004 -0.11268 56 8 H 1S 0.18851 0.37683 0.00348 0.07032 -0.02595 57 2S -0.12369 0.60238 -0.26376 -0.01209 0.10581 58 3PX 0.00715 0.00186 -0.03235 -0.02256 0.07761 59 3PY 0.00756 -0.01475 0.01828 0.01178 -0.08331 60 3PZ 0.01153 0.08015 -0.07744 -0.09986 0.09307 61 9 C 1S -0.01185 0.00044 -0.11611 0.00025 0.00157 62 2S -0.14439 0.00575 -1.48041 0.00308 0.02161 63 2PX -0.00280 -0.00092 0.06769 0.00017 -0.00341 64 2PY 0.07435 -0.00037 0.14530 -0.00074 0.00029 65 2PZ -0.00020 -0.10894 -0.00085 -0.12837 0.16401 66 3S 0.03425 -0.01394 4.24993 -0.00909 -0.06004 67 3PX 0.33641 0.00252 -0.61561 0.00031 0.01673 68 3PY -0.14308 0.00118 -0.80519 0.00367 0.00044 69 3PZ 0.00109 0.42953 0.00336 0.46353 -0.65119 70 4XX 0.00776 -0.00010 -0.19938 0.00113 -0.00321 71 4YY -0.11695 0.00111 0.17667 -0.00156 0.00678 72 4ZZ 0.06597 -0.00027 -0.12964 0.00073 -0.00170 73 4XY -0.03906 0.00044 0.00543 -0.00026 0.00067 74 4XZ 0.00053 0.10985 -0.00024 -0.18405 0.34156 75 4YZ 0.00041 0.03408 -0.00047 -0.03647 0.07691 76 10 H 1S 0.02968 0.10452 -0.41258 0.05752 -0.06346 77 2S -0.02880 0.16965 -0.32568 0.19010 -0.24891 78 3PX -0.00120 -0.01744 0.00545 0.08813 -0.16049 79 3PY -0.04549 0.02098 0.03108 0.04182 -0.04830 80 3PZ -0.02289 0.02020 0.03712 0.03846 -0.04793 81 11 H 1S 0.02904 -0.10143 -0.41338 -0.05590 0.07628 82 2S -0.02938 -0.16610 -0.32763 -0.18954 0.26400 83 3PX -0.00096 0.01791 0.00508 -0.08847 0.16298 84 3PY -0.04551 -0.02041 0.03060 -0.04229 0.05107 85 3PZ 0.02305 0.01999 -0.03684 0.03908 -0.05014 86 12 H 1S -0.11141 0.00151 -0.43819 0.00113 0.00496 87 2S -0.14834 0.00080 -0.50406 0.00181 0.00159 88 3PX 0.01348 -0.00007 -0.07146 0.00044 -0.00110 89 3PY 0.01650 -0.00017 -0.11444 0.00072 -0.00228 90 3PZ 0.00020 0.07190 0.00024 -0.02270 0.03930 91 13 C 1S -0.02464 -0.00029 0.05029 -0.00010 -0.00037 92 2S -0.20829 -0.00352 0.62984 -0.00132 -0.00426 93 2PX -0.07499 -0.00024 0.11055 -0.00003 -0.00373 94 2PY 0.11460 -0.00111 -0.02293 0.00063 -0.00312 95 2PZ -0.00053 -0.18468 -0.00006 0.07089 0.09741 96 3S -0.35956 0.01337 -1.62208 0.00293 0.00982 97 3PX 0.76332 0.00241 -0.50482 0.00060 0.01202 98 3PY 0.09773 0.00144 0.06426 -0.00225 0.01235 99 3PZ 0.00304 0.89840 -0.00073 -0.50757 -0.37625 100 4XX 0.00071 -0.00012 0.20924 -0.00120 0.00475 101 4YY -0.12449 0.00022 -0.22730 0.00185 -0.00642 102 4ZZ 0.04458 -0.00031 0.08231 -0.00076 0.00097 103 4XY -0.08183 0.00040 0.01936 -0.00060 0.00005 104 4XZ 0.00022 0.01912 -0.00141 -0.40083 -0.08425 105 4YZ 0.00024 0.03250 0.00078 0.08838 0.05016 106 14 H 1S 0.00344 -0.18065 0.22388 0.08271 0.02541 107 2S 0.08614 -0.36053 0.18537 0.14406 0.15623 108 3PX 0.01730 0.03415 -0.00760 -0.15699 -0.04993 109 3PY -0.01319 -0.05729 -0.05854 0.05441 0.01859 110 3PZ 0.00862 0.04334 0.04984 -0.03992 -0.02218 111 15 H 1S 0.00458 0.17774 0.22381 -0.08358 -0.02914 112 2S 0.08851 0.35641 0.18530 -0.14380 -0.16472 113 3PX 0.01702 -0.03374 -0.00656 0.15665 0.05377 114 3PY -0.01296 0.05771 -0.05882 -0.05386 -0.02004 115 3PZ -0.00839 0.04341 -0.04981 -0.03917 -0.02380 116 16 O 1S -0.03317 0.00007 -0.00166 -0.00001 -0.00001 117 2S -0.85959 0.00160 0.08338 -0.00055 -0.00076 118 2PX -0.46862 0.00109 0.11540 -0.00042 -0.00032 119 2PY 0.06177 -0.00059 -0.03565 0.00020 -0.00057 120 2PZ 0.00042 -0.00771 -0.00011 -0.00065 -0.02993 121 3S 1.87315 -0.00392 0.02096 0.00023 0.00620 122 3PX 1.28442 -0.00396 -0.17853 0.00022 0.00532 123 3PY 0.01663 0.00037 0.03214 0.00033 -0.00231 124 3PZ -0.00193 -0.17624 0.00025 0.04306 0.07693 125 4XX -0.43371 0.00022 -0.06257 0.00076 -0.00501 126 4YY -0.09355 0.00015 0.20213 -0.00131 0.00768 127 4ZZ -0.17337 0.00092 -0.09802 0.00023 -0.00320 128 4XY -0.13479 0.00077 0.01255 -0.00013 -0.00029 129 4XZ -0.00058 -0.23816 -0.00004 0.11575 -0.06446 130 4YZ 0.00077 0.23762 0.00048 0.11224 0.01838 131 17 H 1S 0.25422 -0.00087 -0.02822 -0.00044 0.00371 132 2S 0.24536 -0.00093 -0.08591 0.00011 0.00210 133 3PX 0.11989 0.00002 0.00344 -0.00016 0.00139 134 3PY 0.08009 -0.00012 0.04725 -0.00027 0.00256 135 3PZ 0.00043 0.15499 -0.00002 -0.05191 0.03677 136 18 N 1S -0.00607 0.00014 0.00186 -0.00002 -0.00010 137 2S -0.01070 0.00140 0.00740 -0.00005 -0.00246 138 2PX -0.19092 0.00049 0.06013 -0.00024 0.00019 139 2PY -0.10311 0.00032 0.03842 -0.00007 -0.00108 140 2PZ 0.00028 0.00337 -0.00023 -0.03055 -0.00288 141 3S 0.68369 -0.00644 -0.10332 0.00055 0.00798 142 3PX 0.54084 0.00242 -0.98061 0.00235 0.00917 143 3PY 0.02702 0.00162 -0.66781 0.00173 0.01131 144 3PZ 0.00132 0.95240 0.00479 0.39844 -0.14676 145 4XX -0.00895 0.00043 -0.00534 0.00001 0.00021 146 4YY -0.03550 -0.00002 -0.01257 0.00000 -0.00052 147 4ZZ 0.06116 0.00023 0.01511 -0.00002 -0.00072 148 4XY -0.06892 0.00062 -0.04975 0.00014 -0.00035 149 4XZ -0.00017 -0.02300 -0.00018 -0.03952 -0.00228 150 4YZ -0.00001 -0.04706 -0.00011 -0.01371 0.02410 81 82 83 84 85 V V V V V Eigenvalues -- 1.31221 1.41964 1.44996 1.56027 1.62154 1 1 C 1S 0.02685 0.05840 0.04162 0.03338 0.01305 2 2S 0.39073 0.58032 0.52935 0.29182 -0.05687 3 2PX 0.00889 -0.05540 -0.06756 0.02548 0.02598 4 2PY 0.05837 0.04297 0.01320 -0.03786 -0.07502 5 2PZ -0.00354 -0.06497 0.06228 -0.09452 -0.11889 6 3S -1.05487 -1.97077 -1.52171 -1.67274 -0.44082 7 3PX -0.01580 0.24871 0.07499 0.28343 -0.07430 8 3PY -0.21259 -0.57163 -0.20311 -0.32092 -0.00932 9 3PZ -0.04819 -0.20230 -0.39346 -0.47835 -0.11823 10 4XX 0.00085 0.02385 -0.03578 0.06580 -0.05518 11 4YY 0.00458 -0.02924 0.04739 0.07343 0.04486 12 4ZZ 0.03075 0.05685 -0.00017 -0.12449 0.02528 13 4XY 0.02115 -0.04374 0.08970 -0.02177 0.05313 14 4XZ 0.14207 -0.06244 0.03695 0.13898 0.09792 15 4YZ -0.00023 0.00080 0.07590 -0.10776 0.03656 16 2 H 1S 0.01372 0.21672 0.20069 0.12264 0.04912 17 2S 0.14710 0.19168 0.04607 0.27393 0.00363 18 3PX 0.00347 0.00102 0.03486 0.04578 0.01363 19 3PY -0.01885 -0.03395 -0.00687 -0.06606 -0.05466 20 3PZ -0.04580 0.03040 -0.06414 -0.04427 -0.14003 21 3 H 1S 0.12563 0.26561 0.16134 0.12581 0.01817 22 2S 0.17591 0.31565 0.11694 0.09875 0.03674 23 3PX -0.04723 0.02743 0.04640 -0.05059 -0.03888 24 3PY -0.02644 -0.05627 0.01060 0.04348 0.01471 25 3PZ -0.01139 -0.03890 -0.01916 0.05322 -0.00641 26 4 H 1S 0.10545 0.11515 0.27071 -0.00695 0.10374 27 2S 0.09028 -0.02002 0.02640 0.10163 0.05361 28 3PX -0.00378 0.00851 0.01756 -0.00814 0.01910 29 3PY -0.00817 -0.00161 -0.02658 0.01428 0.02159 30 3PZ 0.06772 -0.00197 -0.03649 0.07874 0.11097 31 5 C 1S 0.02648 0.05806 -0.04218 0.03322 0.01309 32 2S 0.38574 0.57597 -0.53356 0.29087 -0.04797 33 2PX 0.00662 -0.05483 0.06799 0.02572 0.02581 34 2PY 0.05338 0.04301 -0.01252 -0.03746 -0.07355 35 2PZ 0.00050 0.06541 0.06087 0.09433 0.11641 36 3S -1.04174 -1.95809 1.54358 -1.66914 -0.46707 37 3PX -0.00696 0.24782 -0.07961 0.28388 -0.07427 38 3PY -0.19296 -0.56925 0.20747 -0.31964 -0.01883 39 3PZ 0.05986 0.20020 -0.39839 0.47902 0.12883 40 4XX -0.00490 0.02399 0.03542 0.06659 -0.04986 41 4YY 0.02006 -0.02944 -0.04716 0.07364 0.04159 42 4ZZ 0.02064 0.05676 0.00005 -0.12543 0.02228 43 4XY 0.02161 -0.04426 -0.08941 -0.02282 0.05340 44 4XZ -0.14801 0.06291 0.03839 -0.13920 -0.09854 45 4YZ -0.00137 -0.00011 0.07574 0.10875 -0.02955 46 6 H 1S 0.10436 0.11306 -0.27146 -0.00882 0.10224 47 2S 0.09031 -0.02017 -0.02625 0.10195 0.05630 48 3PX -0.00553 0.00834 -0.01773 -0.00831 0.01931 49 3PY -0.01067 -0.00151 0.02633 0.01462 0.02412 50 3PZ -0.06789 0.00178 -0.03590 -0.07958 -0.11370 51 7 H 1S 0.12203 0.26432 -0.16388 0.12476 0.01709 52 2S 0.16447 0.31474 -0.11916 0.09842 0.04071 53 3PX -0.04840 0.02712 -0.04627 -0.05099 -0.03852 54 3PY -0.01919 -0.05621 -0.01051 0.04328 0.01342 55 3PZ 0.00710 0.03888 -0.01925 -0.05360 0.00649 56 8 H 1S 0.01454 0.21495 -0.20338 0.12182 0.04743 57 2S 0.15353 0.19140 -0.04896 0.27438 0.00581 58 3PX 0.00679 0.00079 -0.03514 0.04549 0.01325 59 3PY -0.02222 -0.03402 0.00723 -0.06570 -0.05134 60 3PZ 0.05053 -0.03080 -0.06464 0.04400 0.13807 61 9 C 1S -0.07548 0.00853 -0.00018 0.00692 0.01170 62 2S -1.03623 0.00702 -0.00155 -0.14164 -0.28355 63 2PX 0.16257 0.04921 -0.00027 0.07906 0.20974 64 2PY -0.00579 0.16147 -0.00045 0.07980 0.14007 65 2PZ 0.00328 0.00008 0.06988 0.00008 -0.00077 66 3S 2.89891 -0.70524 0.00769 0.21686 0.10757 67 3PX -0.81343 0.40769 -0.00251 -0.17862 -0.31321 68 3PY -0.06377 -0.26616 -0.00033 -0.02915 -0.09481 69 3PZ -0.01308 0.00003 -0.10116 -0.00023 -0.00149 70 4XX 0.15985 -0.04356 -0.00001 0.14529 0.10256 71 4YY -0.32579 0.09669 -0.00007 -0.15845 0.07121 72 4ZZ 0.07721 -0.05134 0.00004 0.01980 -0.14354 73 4XY -0.00891 -0.08376 0.00021 0.08078 0.28365 74 4XZ 0.00761 -0.00038 -0.10657 -0.00009 0.00224 75 4YZ 0.00232 -0.00028 -0.00644 0.00046 -0.00007 76 10 H 1S -0.30966 0.06530 0.00585 0.02121 0.09358 77 2S -0.36788 0.23769 -0.08358 -0.01258 -0.04006 78 3PX -0.06344 0.05439 0.03766 -0.02960 0.09213 79 3PY -0.07220 0.01430 -0.00583 -0.04366 0.10163 80 3PZ -0.05318 0.00560 -0.00938 -0.04561 0.00177 81 11 H 1S -0.30700 0.06524 -0.00747 0.02093 0.09452 82 2S -0.35762 0.23830 0.08129 -0.01205 -0.03956 83 3PX -0.05640 0.05403 -0.03795 -0.02941 0.09669 84 3PY -0.06998 0.01430 0.00582 -0.04338 0.10314 85 3PZ 0.05132 -0.00568 -0.00947 0.04557 -0.00226 86 12 H 1S -0.23762 -0.11894 -0.00022 0.07448 0.14249 87 2S -0.07626 -0.11074 -0.00017 -0.01401 0.02770 88 3PX 0.05485 -0.09577 0.00010 0.13084 0.01700 89 3PY 0.11548 -0.12868 0.00009 0.14960 -0.05349 90 3PZ 0.00087 -0.00001 -0.03616 -0.00018 0.00094 91 13 C 1S 0.01609 -0.09185 0.00019 0.00906 0.01486 92 2S 0.18415 -1.37649 0.00554 -0.45093 0.51697 93 2PX 0.18797 -0.27264 0.00190 -0.20209 0.18255 94 2PY 0.15361 0.13314 -0.00150 0.24818 -0.05858 95 2PZ 0.00113 0.00018 0.09098 -0.00022 -0.00055 96 3S -0.40062 4.02073 -0.00955 0.41869 -1.49753 97 3PX -0.56530 -0.25649 0.00038 0.03544 -0.63613 98 3PY -0.61992 -0.81621 0.00350 -0.51955 0.41974 99 3PZ -0.00411 0.00158 0.10704 0.00092 -0.00487 100 4XX -0.23986 0.01031 -0.00047 0.11137 -0.15395 101 4YY 0.32677 -0.04361 0.00033 0.07134 -0.08127 102 4ZZ -0.05348 -0.02189 0.00020 -0.13510 0.17283 103 4XY -0.00551 0.14958 -0.00004 -0.18640 0.36231 104 4XZ -0.00073 -0.00053 -0.04758 0.00019 -0.00229 105 4YZ 0.00021 0.00052 0.13765 0.00050 0.00004 106 14 H 1S 0.08211 -0.39956 -0.09525 0.06282 0.01010 107 2S 0.19456 -0.29540 -0.00024 0.05981 0.16126 108 3PX -0.09444 -0.02342 -0.05856 0.02137 0.08671 109 3PY 0.03626 -0.06134 0.00204 -0.00849 -0.07271 110 3PZ -0.04379 0.02931 -0.02894 0.04411 -0.01465 111 15 H 1S 0.08199 -0.39874 0.09692 0.06371 0.00739 112 2S 0.18995 -0.29512 0.00042 0.05971 0.15927 113 3PX -0.09318 -0.02273 0.05830 0.02191 0.08884 114 3PY 0.03615 -0.06134 -0.00151 -0.00882 -0.07552 115 3PZ 0.04324 -0.02936 -0.02832 -0.04448 0.01422 116 16 O 1S -0.00005 0.06796 -0.00015 0.00149 0.00120 117 2S 0.02932 0.78116 -0.00166 0.22108 -0.22782 118 2PX 0.01883 -0.05104 -0.00042 0.22597 -0.05736 119 2PY 0.02020 0.18583 -0.00025 -0.00548 -0.05335 120 2PZ -0.00092 0.00053 0.13685 0.00021 -0.00094 121 3S -0.28423 -2.87832 0.00639 -0.49778 0.53818 122 3PX -0.27715 -0.34782 0.00295 -0.76276 0.07340 123 3PY 0.13689 -0.87306 0.00123 0.08330 0.05091 124 3PZ 0.00169 -0.00137 -0.37813 -0.00050 0.00248 125 4XX 0.24308 0.46764 -0.00209 0.01590 -0.00629 126 4YY -0.39721 0.07461 -0.00140 0.38722 0.01272 127 4ZZ 0.17360 0.08367 0.00188 -0.24181 -0.09829 128 4XY 0.02126 -0.01900 0.00109 -0.06315 0.04444 129 4XZ -0.00162 -0.00169 -0.48305 -0.00200 0.00228 130 4YZ 0.00068 0.00134 0.39803 0.00126 0.00215 131 17 H 1S -0.19140 0.25832 0.00083 -0.31954 -0.04367 132 2S -0.11409 0.10729 0.00043 -0.10787 -0.13067 133 3PX -0.06979 -0.04498 0.00057 0.04562 0.03803 134 3PY -0.13312 -0.13443 -0.00019 0.11714 0.07631 135 3PZ 0.00118 0.00087 0.36359 0.00139 -0.00066 136 18 N 1S 0.00677 -0.04915 0.00052 -0.06034 -0.04041 137 2S 0.14499 -0.65217 0.00752 -1.08994 -0.67385 138 2PX -0.00896 -0.00682 -0.00086 0.26058 -0.23289 139 2PY 0.05535 -0.04216 0.00030 -0.00496 0.07105 140 2PZ -0.00017 0.00048 0.10629 0.00065 0.00059 141 3S -0.47410 1.88637 -0.02211 2.84572 2.00373 142 3PX -0.43728 0.66982 -0.00022 -0.57201 -0.24348 143 3PY -0.56831 -0.35577 0.00127 -0.89890 -0.12636 144 3PZ -0.00017 -0.00309 -0.80333 -0.00011 0.01201 145 4XX -0.00680 -0.25027 0.00092 0.24232 -0.20675 146 4YY 0.03116 0.05084 0.00106 -0.29026 0.01972 147 4ZZ 0.03669 -0.06517 0.00089 -0.27618 0.00254 148 4XY 0.02415 -0.01283 0.00028 -0.00191 0.49613 149 4XZ 0.00009 -0.00025 -0.08976 -0.00059 -0.00102 150 4YZ 0.00039 0.00010 0.08589 0.00109 0.00607 86 87 88 89 90 V V V V V Eigenvalues -- 1.62387 1.63665 1.64521 1.65706 1.67040 1 1 C 1S -0.00290 0.01886 0.01354 0.00172 -0.00872 2 2S -0.37236 -0.19622 0.00187 -0.05156 0.29884 3 2PX 0.00841 0.01074 -0.01584 0.04258 -0.00004 4 2PY -0.04955 -0.20583 -0.09887 -0.03413 0.21482 5 2PZ -0.10992 -0.21904 -0.15051 -0.04825 0.25713 6 3S 1.08428 -0.57645 -0.80265 -0.12280 0.57353 7 3PX 0.00194 -0.15600 -0.32015 0.07264 0.05005 8 3PY 0.39816 0.05199 -0.04920 -0.07204 0.23784 9 3PZ 0.43308 -0.04089 -0.25721 0.02977 -0.20764 10 4XX -0.21268 0.02222 -0.05800 0.00694 -0.04763 11 4YY 0.12197 -0.09168 0.09024 -0.01170 0.13861 12 4ZZ 0.12981 0.09996 -0.03556 0.00934 -0.13732 13 4XY -0.02704 0.00886 0.04868 -0.10165 -0.02664 14 4XZ -0.01734 -0.09430 -0.16432 0.14488 0.03207 15 4YZ 0.28107 0.14789 -0.08977 0.05286 -0.19260 16 2 H 1S 0.06955 0.01902 -0.00197 0.16013 0.05140 17 2S -0.09168 0.08503 0.01218 -0.12562 -0.05816 18 3PX 0.01313 -0.04688 0.00190 0.01384 0.06492 19 3PY -0.12101 0.04734 0.00846 -0.07047 -0.05089 20 3PZ -0.08354 0.09157 0.04488 -0.19424 -0.03029 21 3 H 1S 0.03704 0.16250 -0.08721 0.04053 -0.16002 22 2S -0.15941 -0.03059 0.14713 0.04671 -0.17070 23 3PX -0.01785 0.01988 0.05095 0.00263 -0.00830 24 3PY 0.05272 -0.13387 0.13915 0.00966 0.02053 25 3PZ 0.00513 -0.17798 0.12318 -0.01688 0.09180 26 4 H 1S 0.04880 0.09074 0.19135 -0.14364 -0.03751 27 2S -0.10631 0.16039 0.16599 0.08844 -0.03035 28 3PX -0.00852 0.05073 -0.01055 0.01666 -0.03408 29 3PY -0.10960 0.02602 -0.08714 0.08089 0.01147 30 3PZ -0.10309 -0.02223 -0.15992 0.17884 0.04646 31 5 C 1S 0.00256 0.01884 0.01356 -0.00166 0.00872 32 2S 0.37218 -0.19750 0.00156 0.05157 -0.29724 33 2PX -0.00906 0.01077 -0.01573 -0.04262 -0.00021 34 2PY 0.05056 -0.20550 -0.09875 0.03367 -0.21354 35 2PZ -0.11249 0.21992 0.15105 -0.04771 0.25650 36 3S -1.07009 -0.57306 -0.80364 0.11953 -0.57318 37 3PX -0.00064 -0.15575 -0.32004 -0.07367 -0.05165 38 3PY -0.39553 0.05321 -0.04905 0.07191 -0.24115 39 3PZ 0.42963 0.03942 0.25720 0.03051 -0.20767 40 4XX 0.21368 0.02165 -0.05790 -0.00712 0.04926 41 4YY -0.12236 -0.09199 0.09034 0.01223 -0.14069 42 4ZZ -0.13069 0.10099 -0.03573 -0.00967 0.13764 43 4XY 0.02557 0.00883 0.04892 0.10225 0.02683 44 4XZ -0.01455 0.09422 0.16394 0.14508 0.03310 45 4YZ 0.28100 -0.14822 0.08908 0.05293 -0.19132 46 6 H 1S -0.05115 0.09064 0.19111 0.14435 0.03700 47 2S 0.10492 0.16006 0.16620 -0.08787 0.03034 48 3PX 0.00824 0.05073 -0.01042 -0.01665 0.03408 49 3PY 0.10883 0.02586 -0.08650 -0.08072 -0.01091 50 3PZ -0.10028 0.02234 0.15985 0.17929 0.04650 51 7 H 1S -0.03735 0.16264 -0.08692 -0.04065 0.16102 52 2S 0.15804 -0.03109 0.14736 -0.04618 0.17092 53 3PX 0.01890 0.01972 0.05088 -0.00243 0.00852 54 3PY -0.05358 -0.13328 0.13880 -0.00946 -0.02091 55 3PZ 0.00578 0.17829 -0.12337 -0.01705 0.09224 56 8 H 1S -0.07066 0.01933 -0.00156 -0.16011 -0.05255 57 2S 0.09126 0.08472 0.01183 0.12570 0.05725 58 3PX -0.01374 -0.04686 0.00191 -0.01381 -0.06497 59 3PY 0.12236 0.04671 0.00820 0.07000 0.05142 60 3PZ -0.08752 -0.09136 -0.04454 -0.19452 -0.03131 61 9 C 1S -0.00012 0.02487 0.03319 0.00005 0.00002 62 2S 0.00439 0.27694 0.06591 -0.00002 -0.00127 63 2PX -0.00281 0.04010 0.24194 0.00039 0.00085 64 2PY -0.00198 0.05602 0.14887 0.00024 0.00067 65 2PZ -0.04998 0.00001 -0.00016 -0.02607 -0.05376 66 3S -0.00389 -1.47322 -1.66161 -0.00213 -0.00108 67 3PX 0.00498 0.37830 0.33028 0.00016 -0.00033 68 3PY 0.00201 0.55574 0.36901 0.00055 -0.00105 69 3PZ -0.12107 -0.00054 -0.00069 -0.04341 -0.58670 70 4XX -0.00191 -0.15692 0.02654 0.00009 0.00048 71 4YY -0.00073 -0.11328 0.01812 -0.00043 -0.00037 72 4ZZ 0.00218 0.26391 -0.02513 0.00038 0.00009 73 4XY -0.00383 -0.12967 -0.03129 0.00023 0.00108 74 4XZ 0.20840 -0.00018 0.00010 0.08234 0.31682 75 4YZ 0.01536 0.00056 0.00005 -0.14740 -0.10930 76 10 H 1S -0.04076 -0.04865 0.15415 -0.15441 -0.20500 77 2S -0.01547 0.13441 0.07952 0.09367 -0.09139 78 3PX -0.18613 -0.08046 0.02856 -0.14382 -0.14692 79 3PY -0.06474 -0.07514 0.02371 -0.09990 -0.04640 80 3PZ -0.00939 -0.00273 -0.00830 -0.01053 0.00805 81 11 H 1S 0.03815 -0.04879 0.15393 0.15476 0.20515 82 2S 0.01687 0.13438 0.07991 -0.09349 0.09200 83 3PX 0.18366 -0.08110 0.02840 0.14387 0.14670 84 3PY 0.06208 -0.07539 0.02352 0.09988 0.04636 85 3PZ -0.00969 0.00295 0.00831 -0.01069 0.00830 86 12 H 1S -0.00169 0.20814 0.05385 0.00023 0.00027 87 2S -0.00014 0.12106 0.27399 0.00041 0.00003 88 3PX -0.00051 0.04310 -0.02332 0.00009 0.00042 89 3PY 0.00048 0.04891 -0.05357 0.00007 0.00040 90 3PZ 0.07270 -0.00017 0.00004 0.02936 0.05959 91 13 C 1S -0.00015 0.03940 0.05564 0.00008 -0.00010 92 2S -0.00536 0.43548 0.39976 0.00068 -0.00089 93 2PX -0.00211 -0.00662 -0.09208 0.00001 -0.00027 94 2PY 0.00049 0.02947 0.05370 0.00008 -0.00021 95 2PZ -0.05165 0.00005 -0.00015 0.03874 -0.03018 96 3S 0.01550 -1.84343 -2.13429 -0.00308 0.00533 97 3PX 0.00768 -0.11717 -0.14822 -0.00036 -0.00101 98 3PY -0.00480 0.50467 0.35267 0.00126 -0.00344 99 3PZ -0.31576 -0.00021 -0.00108 0.47319 -0.81179 100 4XX 0.00159 -0.14050 0.08979 0.00008 -0.00021 101 4YY 0.00115 -0.02246 0.08109 0.00027 0.00050 102 4ZZ -0.00203 0.14208 -0.14438 -0.00035 -0.00037 103 4XY -0.00429 -0.02377 -0.01637 0.00015 -0.00007 104 4XZ -0.14912 0.00016 -0.00024 0.12658 -0.19257 105 4YZ -0.02835 0.00034 -0.00066 0.16173 -0.10067 106 14 H 1S 0.09947 0.06837 0.31304 -0.26304 0.21722 107 2S 0.07091 0.17079 0.10735 -0.00225 0.19506 108 3PX -0.09316 0.03263 -0.05514 0.09708 0.09834 109 3PY 0.10670 0.00476 0.11438 -0.18180 0.09037 110 3PZ -0.02054 -0.02018 -0.01345 0.05861 -0.01555 111 15 H 1S -0.09948 0.06873 0.31216 0.26384 -0.21774 112 2S -0.07422 0.17085 0.10741 0.00245 -0.19530 113 3PX 0.09102 0.03232 -0.05486 -0.09706 -0.09828 114 3PY -0.10464 0.00497 0.11402 0.18208 -0.09029 115 3PZ -0.02039 0.02012 0.01318 0.05818 -0.01524 116 16 O 1S -0.00005 -0.02951 -0.02159 -0.00004 0.00009 117 2S 0.00207 -0.19591 -0.44584 -0.00071 0.00180 118 2PX 0.00054 0.11779 -0.09903 -0.00006 -0.00007 119 2PY 0.00040 -0.06347 -0.08408 -0.00002 0.00019 120 2PZ -0.06834 0.00009 -0.00009 0.11722 -0.08652 121 3S -0.00450 1.03573 1.31967 0.00213 -0.00586 122 3PX -0.00056 -0.01797 0.40163 0.00053 -0.00050 123 3PY 0.00014 0.36387 0.36511 0.00028 -0.00180 124 3PZ 0.17447 -0.00034 0.00000 -0.25692 0.17841 125 4XX 0.00022 -0.09615 -0.03288 -0.00011 -0.00012 126 4YY -0.00056 -0.09089 -0.33974 -0.00046 0.00102 127 4ZZ 0.00103 0.00575 0.10829 0.00013 -0.00008 128 4XY -0.00044 0.04931 -0.00680 -0.00015 0.00061 129 4XZ 0.19340 -0.00050 0.00037 -0.16681 0.17097 130 4YZ 0.14817 0.00022 0.00061 -0.14137 0.41319 131 17 H 1S 0.00029 -0.13812 -0.08747 -0.00015 0.00112 132 2S 0.00141 -0.12371 -0.01809 -0.00010 0.00038 133 3PX -0.00053 0.01150 -0.04222 -0.00001 0.00040 134 3PY -0.00081 0.03242 -0.05708 -0.00009 0.00038 135 3PZ -0.06792 0.00062 0.00051 0.00391 0.11498 136 18 N 1S 0.00047 -0.07282 -0.08220 -0.00013 0.00002 137 2S 0.00809 -1.21298 -1.31355 -0.00217 0.00052 138 2PX 0.00277 -0.02431 -0.18826 -0.00037 -0.00090 139 2PY -0.00041 0.19125 -0.07295 0.00017 -0.00185 140 2PZ 0.05767 -0.00035 -0.00029 0.10675 -0.51777 141 3S -0.02359 3.58360 4.08795 0.00655 -0.00160 142 3PX 0.00365 0.23894 0.67693 0.00102 0.00373 143 3PY 0.00407 0.03807 0.33798 -0.00062 0.00501 144 3PZ 0.94509 -0.00136 0.00090 -0.39600 1.76597 145 4XX 0.00162 -0.17191 -0.20802 -0.00028 0.00121 146 4YY 0.00069 -0.49283 0.27568 0.00029 -0.00132 147 4ZZ -0.00010 0.35217 -0.39936 -0.00053 0.00018 148 4XY -0.00647 -0.07763 -0.11303 0.00084 0.00066 149 4XZ -0.01414 -0.00006 -0.00055 0.64568 0.15483 150 4YZ 0.48958 0.00043 -0.00115 0.07126 -0.24903 91 92 93 94 95 V V V V V Eigenvalues -- 1.68232 1.70870 1.76669 1.79021 1.82915 1 1 C 1S -0.00855 0.00746 -0.01305 0.00932 -0.00047 2 2S 0.15697 0.01680 0.05129 0.02079 -0.00429 3 2PX -0.04005 -0.04135 -0.00201 -0.04563 -0.04361 4 2PY 0.08052 -0.00358 0.09103 0.01631 -0.01957 5 2PZ 0.18103 -0.08642 0.10769 0.00858 -0.02250 6 3S 0.38543 -0.58962 0.69767 0.00311 -0.13594 7 3PX -0.38850 -0.35328 -0.14440 0.04794 0.28458 8 3PY -0.38312 0.14240 0.29914 0.03413 0.01299 9 3PZ 0.20549 -0.36582 0.00113 0.06045 -0.07702 10 4XX 0.27099 -0.14171 -0.06606 -0.06236 0.02242 11 4YY -0.23133 0.23544 0.11932 0.04901 -0.00070 12 4ZZ -0.07261 -0.07956 -0.09960 0.06265 -0.03418 13 4XY 0.07948 0.04894 0.06415 -0.03718 -0.17475 14 4XZ -0.20317 -0.23195 -0.02545 -0.09622 0.04387 15 4YZ -0.04928 -0.05122 -0.08782 0.08563 -0.05162 16 2 H 1S -0.25994 -0.02023 -0.10317 0.04655 0.12550 17 2S -0.19666 -0.00165 -0.01774 0.00776 0.09899 18 3PX -0.01496 0.04865 0.00877 -0.01261 -0.25235 19 3PY 0.14087 -0.06092 0.03292 -0.02463 0.24113 20 3PZ 0.13218 0.10763 -0.00303 0.00364 -0.14990 21 3 H 1S 0.14966 -0.09200 -0.13274 0.04319 -0.02288 22 2S 0.02158 -0.02809 -0.10475 -0.03213 0.00584 23 3PX 0.07589 0.06319 0.06662 0.05001 0.27660 24 3PY -0.08935 0.07482 0.04607 -0.00893 0.01359 25 3PZ -0.07957 0.09581 0.07572 -0.01329 0.02183 26 4 H 1S -0.04652 0.16695 0.06189 0.00953 -0.13935 27 2S 0.01085 0.16796 -0.02148 -0.05042 -0.01698 28 3PX 0.01131 -0.01243 -0.05025 -0.01223 -0.25621 29 3PY 0.06725 -0.09829 -0.09234 -0.04054 -0.24104 30 3PZ -0.02093 -0.09536 -0.02474 -0.03557 0.17033 31 5 C 1S -0.00859 0.00747 0.01296 0.00941 -0.00051 32 2S 0.15935 0.01753 -0.05171 0.01957 -0.00800 33 2PX -0.04008 -0.04135 0.00235 -0.04571 -0.04079 34 2PY 0.08142 -0.00320 -0.09097 0.01558 -0.02519 35 2PZ -0.18286 0.08619 0.10811 -0.00755 0.02060 36 3S 0.38712 -0.59084 -0.69762 -0.00013 -0.13535 37 3PX -0.38850 -0.35363 0.14419 0.04980 0.27241 38 3PY -0.38270 0.14302 -0.29897 0.03174 0.03518 39 3PZ -0.20288 0.36599 0.00241 -0.06145 0.09319 40 4XX 0.27092 -0.14151 0.06655 -0.06193 0.01045 41 4YY -0.23046 0.23566 -0.11972 0.04793 0.00206 42 4ZZ -0.07381 -0.08013 0.09917 0.06392 -0.02422 43 4XY 0.08001 0.04981 -0.06379 -0.03793 -0.16902 44 4XZ 0.20276 0.23183 -0.02631 0.09597 -0.04200 45 4YZ 0.05094 0.05050 -0.08686 -0.08669 0.05948 46 6 H 1S -0.04645 0.16715 -0.06201 0.00846 -0.12917 47 2S 0.01073 0.16815 0.02195 -0.05063 -0.00911 48 3PX 0.01119 -0.01239 0.05026 -0.01208 -0.25354 49 3PY 0.06743 -0.09797 0.09243 -0.03984 -0.24880 50 3PZ 0.02040 0.09548 -0.02559 0.03543 -0.17703 51 7 H 1S 0.14882 -0.09195 0.13256 0.04432 -0.03564 52 2S 0.02090 -0.02790 0.10477 -0.03143 -0.00272 53 3PX 0.07605 0.06341 -0.06667 0.04937 0.28310 54 3PY -0.08912 0.07459 -0.04570 -0.00910 0.00649 55 3PZ 0.07931 -0.09599 0.07585 0.01390 -0.02568 56 8 H 1S -0.25975 -0.02040 0.10259 0.04761 0.12797 57 2S -0.19696 -0.00167 0.01798 0.00758 0.09852 58 3PX -0.01447 0.04878 -0.00870 -0.01296 -0.25227 59 3PY 0.14040 -0.06110 -0.03253 -0.02490 0.23956 60 3PZ -0.13227 -0.10737 -0.00260 -0.00353 0.14842 61 9 C 1S 0.01379 -0.00105 0.00003 -0.01315 0.00542 62 2S -0.30727 -0.02544 0.00048 -0.05113 0.04870 63 2PX 0.29853 -0.04944 -0.00013 -0.00756 0.03210 64 2PY 0.24460 0.06270 -0.00009 -0.01072 -0.06216 65 2PZ -0.00019 -0.00011 -0.00042 0.00005 0.00096 66 3S -0.86708 0.14360 -0.00003 0.10817 -0.07359 67 3PX 0.02913 -0.42180 0.00007 -0.19986 -0.19470 68 3PY -0.04676 0.35221 -0.00160 0.35617 0.30002 69 3PZ 0.00179 -0.00014 -0.49381 -0.00221 -0.00675 70 4XX 0.10903 0.14329 -0.00032 0.00608 -0.15718 71 4YY 0.03444 -0.36046 0.00018 -0.17576 -0.02068 72 4ZZ -0.08157 0.23085 0.00019 0.12544 0.18531 73 4XY 0.24051 0.13847 0.00112 -0.12067 0.13831 74 4XZ -0.00112 -0.00026 0.21695 0.00089 0.00112 75 4YZ 0.00015 0.00099 -0.13174 0.00022 -0.00261 76 10 H 1S 0.06649 -0.09758 -0.13743 -0.10801 -0.08917 77 2S 0.14300 -0.05171 -0.13145 -0.03996 -0.04051 78 3PX -0.00951 -0.02273 -0.02480 -0.01719 0.03531 79 3PY 0.01655 -0.12846 -0.05204 -0.04896 -0.05677 80 3PZ -0.04007 -0.06592 0.03982 -0.01364 0.03155 81 11 H 1S 0.06535 -0.09781 0.13779 -0.10732 -0.08399 82 2S 0.14241 -0.05190 0.13176 -0.03892 -0.03807 83 3PX -0.01015 -0.02276 0.02516 -0.01753 0.06436 84 3PY 0.01634 -0.12836 0.05225 -0.04808 -0.09522 85 3PZ 0.04006 0.06625 0.03956 0.01348 -0.00071 86 12 H 1S 0.13879 0.19220 0.00057 0.00119 0.22725 87 2S 0.03951 0.10670 -0.00049 0.13959 0.06222 88 3PX 0.12513 0.16728 0.00042 -0.04645 0.08612 89 3PY 0.06292 0.14561 0.00031 -0.01258 -0.07762 90 3PZ -0.00025 -0.00021 0.16536 0.00087 -0.02660 91 13 C 1S -0.00725 -0.04718 0.00019 -0.04420 0.00715 92 2S -0.03612 -0.16160 0.00110 -0.31135 -0.00427 93 2PX -0.00739 0.21305 -0.00017 0.19856 0.01853 94 2PY -0.04834 -0.21094 -0.00002 0.04246 0.06780 95 2PZ 0.00015 0.00027 -0.04283 -0.00035 0.00382 96 3S 0.35552 2.58476 -0.00849 1.97079 -0.35692 97 3PX -0.35371 0.44736 0.00106 -0.29430 -0.15582 98 3PY -0.41325 -0.10950 0.00606 -1.49720 0.10570 99 3PZ 0.00242 -0.00017 0.01751 0.00248 -0.01790 100 4XX -0.02847 -0.08879 0.00039 0.11218 0.08791 101 4YY 0.16600 -0.18702 -0.00188 0.43995 -0.10707 102 4ZZ -0.15462 0.20628 0.00161 -0.56724 0.01131 103 4XY 0.05308 0.03141 -0.00139 0.36120 0.05121 104 4XZ 0.00049 -0.00012 -0.24846 -0.00078 -0.00251 105 4YZ -0.00036 0.00023 0.13987 0.00044 -0.00699 106 14 H 1S 0.03118 -0.27022 -0.11096 0.12945 0.03712 107 2S 0.02277 -0.29020 0.04757 0.02807 0.01863 108 3PX 0.02446 -0.03291 -0.37750 0.10887 0.01889 109 3PY 0.03219 -0.11959 -0.12409 0.18147 -0.01179 110 3PZ -0.01888 -0.00375 0.04018 -0.03347 0.02799 111 15 H 1S 0.03202 -0.27072 0.11059 0.13181 0.02632 112 2S 0.02384 -0.29021 -0.04805 0.02751 0.00752 113 3PX 0.02514 -0.03281 0.37704 0.11106 0.02636 114 3PY 0.03255 -0.11974 0.12285 0.18223 -0.00663 115 3PZ 0.01896 0.00409 0.03958 0.03228 -0.01560 116 16 O 1S 0.00427 0.01286 -0.00019 0.04338 -0.01037 117 2S 0.09726 0.39219 -0.00126 0.08544 -0.05055 118 2PX -0.06152 0.03797 0.00045 -0.17652 -0.01134 119 2PY -0.00326 0.08658 0.00045 -0.19011 -0.03990 120 2PZ 0.00016 -0.00010 0.07079 0.00042 0.00022 121 3S -0.49714 -1.05591 0.00712 -1.34695 0.20493 122 3PX 0.12447 -0.05379 0.00271 -0.51944 0.12706 123 3PY -0.22474 -0.36699 0.00131 -0.10849 0.06383 124 3PZ -0.00018 0.00035 -0.10251 -0.00008 0.00034 125 4XX -0.00455 -0.00617 -0.00040 0.13894 0.00942 126 4YY -0.03428 0.16550 -0.00192 0.36242 -0.10821 127 4ZZ 0.01354 0.01690 0.00137 -0.37567 -0.01103 128 4XY 0.05284 0.03145 -0.00058 0.07647 0.07246 129 4XZ 0.00010 0.00050 -0.29892 -0.00177 -0.00365 130 4YZ -0.00157 -0.00047 -0.44316 -0.00180 -0.00229 131 17 H 1S 0.19803 0.23800 0.00006 -0.10294 0.05279 132 2S -0.00312 0.09039 0.00011 -0.06742 -0.03867 133 3PX 0.01092 -0.00083 -0.00091 0.11369 -0.03934 134 3PY -0.01068 -0.00701 -0.00146 0.17584 -0.08114 135 3PZ -0.00092 -0.00084 -0.05558 -0.00071 0.00257 136 18 N 1S -0.00174 0.01110 -0.00008 0.02838 -0.01888 137 2S 0.06574 0.32017 -0.00123 0.38694 -0.11261 138 2PX -0.37578 -0.34476 0.00025 -0.07368 0.01726 139 2PY -0.45111 0.35670 -0.00075 0.14149 0.00753 140 2PZ 0.00202 -0.00030 -0.33837 -0.00147 -0.00172 141 3S -0.05332 -0.86669 0.00498 -1.46422 0.59877 142 3PX 1.26264 1.49375 -0.00403 0.95828 -0.22279 143 3PY 1.40859 -1.79599 0.00180 -0.30711 -0.11045 144 3PZ -0.00620 0.00230 1.29182 0.00463 0.00589 145 4XX 0.32955 0.05536 0.00064 -0.12481 0.03194 146 4YY -0.23824 -0.03740 -0.00087 0.13028 -0.06788 147 4ZZ -0.09363 0.02137 -0.00006 0.08498 -0.02473 148 4XY 0.14385 0.06206 -0.00019 0.03880 -0.02603 149 4XZ -0.00056 -0.00019 -0.11300 -0.00060 -0.00113 150 4YZ 0.00113 0.00030 -0.01452 -0.00031 -0.00013 96 97 98 99 100 V V V V V Eigenvalues -- 1.82936 1.84634 1.86854 1.86991 1.88237 1 1 C 1S -0.00017 0.00313 -0.02149 0.00994 0.01213 2 2S -0.03454 -0.03883 -0.01009 -0.00941 -0.00274 3 2PX 0.02358 0.02741 -0.01675 -0.07723 0.05785 4 2PY -0.05533 -0.02907 0.07025 0.03535 0.01310 5 2PZ 0.01661 -0.02061 0.01950 -0.06125 -0.12344 6 3S -0.01088 -0.06326 0.40709 -0.15154 -0.53606 7 3PX -0.09322 -0.12823 0.07957 0.20667 -0.12359 8 3PY 0.20452 -0.00751 0.03930 -0.15795 -0.30389 9 3PZ -0.15785 -0.01721 0.16705 0.04855 -0.14586 10 4XX -0.11039 -0.00836 0.11412 0.11077 0.26005 11 4YY 0.02184 -0.01875 0.03873 0.05993 0.07076 12 4ZZ 0.09569 0.05026 -0.24135 -0.12390 -0.31500 13 4XY 0.04237 0.05258 -0.06027 -0.30020 0.17698 14 4XZ -0.01048 -0.01646 0.02264 -0.06534 0.07214 15 4YZ -0.07662 0.00261 0.01415 0.17157 0.07262 16 2 H 1S 0.03375 -0.03138 -0.06585 0.15703 -0.25255 17 2S 0.00161 -0.03159 0.02798 -0.03560 0.07764 18 3PX -0.01208 -0.17653 -0.01632 -0.13901 0.11537 19 3PY -0.00945 0.26876 0.07260 0.05477 0.11894 20 3PZ 0.00275 -0.17648 -0.08108 0.00371 -0.09479 21 3 H 1S -0.11988 -0.00907 0.06257 0.18788 0.23455 22 2S -0.07927 -0.00537 0.01095 -0.01111 -0.00698 23 3PX 0.06962 0.40359 0.01564 -0.08044 0.04734 24 3PY -0.06565 -0.01001 0.09339 0.12538 0.23780 25 3PZ 0.03635 0.00669 -0.01911 -0.04415 0.00594 26 4 H 1S 0.08576 0.05116 -0.17410 -0.24764 -0.00273 27 2S 0.07302 0.04291 0.03728 -0.01529 0.06161 28 3PX 0.01386 -0.15370 -0.09538 -0.17716 0.04579 29 3PY -0.07778 -0.28492 0.00111 0.02139 0.11046 30 3PZ 0.07604 0.20507 -0.04842 -0.12090 -0.00458 31 5 C 1S 0.00009 -0.00314 0.02112 0.01055 0.01220 32 2S 0.03397 0.03892 0.01027 -0.00890 -0.00269 33 2PX -0.02800 -0.02757 0.01880 -0.07662 0.05794 34 2PY 0.05299 0.02902 -0.07122 0.03350 0.01320 35 2PZ 0.01867 -0.02078 0.01751 0.06166 0.12346 36 3S -0.00324 0.06318 -0.40053 -0.16375 -0.53699 37 3PX 0.12250 0.12884 -0.08551 0.20382 -0.12453 38 3PY -0.20238 0.00744 -0.03355 -0.15933 -0.30361 39 3PZ -0.14829 -0.01695 0.16806 -0.04325 0.14710 40 4XX 0.11212 0.00832 -0.11785 0.10741 0.25976 41 4YY -0.02236 0.01865 -0.04084 0.05809 0.07030 42 4ZZ -0.09838 -0.05020 0.24558 -0.11623 -0.31400 43 4XY -0.06077 -0.05321 0.06844 -0.29798 0.17715 44 4XZ -0.01497 -0.01625 0.02090 0.06671 -0.07247 45 4YZ -0.07048 0.00291 0.02045 -0.17156 -0.07356 46 6 H 1S -0.10002 -0.05153 0.18118 -0.24230 -0.00190 47 2S -0.07425 -0.04297 -0.03694 -0.01625 0.06144 48 3PX -0.04116 0.15326 0.10006 -0.17421 0.04632 49 3PY 0.05165 0.28503 -0.00242 0.02170 0.11075 50 3PZ 0.05732 0.20414 -0.05194 0.11938 0.00468 51 7 H 1S 0.11643 0.00874 -0.06884 0.18606 0.23427 52 2S 0.07964 0.00545 -0.01052 -0.01134 -0.00700 53 3PX -0.03972 -0.40335 -0.01313 -0.08075 0.04669 54 3PY 0.06667 0.00991 -0.09762 0.12269 0.23759 55 3PZ 0.03358 0.00657 -0.02025 0.04336 -0.00667 56 8 H 1S -0.02021 0.03186 0.06191 0.15870 -0.25274 57 2S 0.00871 0.03165 -0.02729 -0.03642 0.07757 58 3PX -0.01501 0.17597 0.01970 -0.13834 0.11564 59 3PY 0.03530 -0.26896 -0.07426 0.05266 0.11869 60 3PZ 0.01853 -0.17589 -0.08092 -0.00613 0.09375 61 9 C 1S 0.00031 0.00002 -0.00005 0.00679 -0.01437 62 2S 0.00246 -0.00012 0.00003 -0.01313 0.10208 63 2PX 0.00185 0.00008 0.00108 -0.06376 -0.06385 64 2PY -0.00327 0.00007 -0.00169 0.11113 -0.02180 65 2PZ -0.01693 0.04431 -0.13798 -0.00216 -0.00040 66 3S -0.00429 -0.00022 0.00001 -0.04989 0.06991 67 3PX -0.01004 0.00009 -0.00285 0.22842 0.04550 68 3PY 0.01587 0.00014 0.00479 -0.31140 -0.01078 69 3PZ 0.12685 -0.13344 0.40741 0.00637 0.00163 70 4XX -0.00836 -0.00007 -0.00583 0.41919 -0.12488 71 4YY -0.00070 -0.00028 0.00239 -0.07210 -0.08884 72 4ZZ 0.00960 0.00042 0.00307 -0.30278 0.09375 73 4XY 0.00755 0.00002 0.00266 -0.15704 -0.21594 74 4XZ -0.02794 -0.01541 0.06594 0.00123 0.00018 75 4YZ 0.05753 -0.12718 0.44813 0.00608 0.00150 76 10 H 1S 0.04681 -0.08404 0.31065 0.21248 -0.05507 77 2S 0.02210 -0.02177 0.01631 -0.02048 0.07909 78 3PX 0.27494 -0.01216 -0.12300 -0.11878 -0.02615 79 3PY -0.36488 0.06846 0.02796 0.11169 -0.04003 80 3PZ -0.28755 0.11455 -0.19892 -0.06441 0.01308 81 11 H 1S -0.05575 0.08396 -0.31608 0.20342 -0.05697 82 2S -0.02634 0.02163 -0.01602 -0.02097 0.07878 83 3PX -0.26952 0.01214 0.12642 -0.11532 -0.02586 84 3PY 0.35614 -0.06830 -0.03145 0.11113 -0.03972 85 3PZ -0.29029 0.11474 -0.20058 0.05830 -0.01454 86 12 H 1S 0.01211 0.00011 0.00474 -0.33114 -0.06287 87 2S 0.00318 -0.00001 0.00022 -0.02215 0.02652 88 3PX 0.00457 -0.00001 0.00107 -0.07476 -0.00662 89 3PY -0.00359 -0.00016 -0.00380 0.24053 0.05860 90 3PZ 0.49855 -0.04311 -0.17684 -0.00271 -0.00034 91 13 C 1S 0.00043 -0.00001 0.00040 -0.02574 0.01379 92 2S 0.00036 -0.00011 0.00002 0.05211 -0.10174 93 2PX 0.00067 -0.00007 -0.00087 0.03478 0.09776 94 2PY 0.00341 -0.00003 0.00030 -0.05924 0.14829 95 2PZ -0.07013 -0.02287 -0.14355 -0.00195 -0.00026 96 3S -0.02143 0.00044 -0.00714 0.37732 -0.55275 97 3PX -0.00795 -0.00014 -0.00236 0.23003 -0.24628 98 3PY 0.00743 -0.00009 0.00167 -0.02452 0.41793 99 3PZ 0.32439 0.10838 0.36816 0.00525 -0.00047 100 4XX 0.00420 -0.00028 0.00082 -0.12150 0.23654 101 4YY -0.00571 0.00015 0.00196 -0.06824 -0.31508 102 4ZZ 0.00106 0.00009 -0.00109 0.06796 0.06748 103 4XY 0.00224 0.00008 -0.00198 0.06590 0.27795 104 4XZ 0.04692 0.06259 -0.10092 -0.00167 -0.00056 105 4YZ 0.12488 0.00761 0.39479 0.00574 0.00061 106 14 H 1S -0.09343 -0.00654 -0.27560 -0.09251 0.05617 107 2S -0.10276 -0.04717 -0.02243 0.05473 -0.05260 108 3PX 0.07418 0.07293 -0.00436 -0.05389 0.06002 109 3PY 0.04921 0.07972 0.07352 0.00406 -0.04606 110 3PZ -0.11136 -0.07499 -0.25945 -0.02860 0.05793 111 15 H 1S 0.09637 0.00631 0.27751 -0.08470 0.05615 112 2S 0.10447 0.04728 0.02138 0.05536 -0.05235 113 3PX -0.07213 -0.07293 0.00543 -0.05324 0.05926 114 3PY -0.05087 -0.07997 -0.07453 0.00226 -0.04673 115 3PZ -0.11358 -0.07478 -0.25973 0.02140 -0.05834 116 16 O 1S -0.00062 -0.00001 -0.00004 -0.00392 0.00054 117 2S -0.00278 0.00011 -0.00024 0.00891 -0.21694 118 2PX -0.00030 0.00011 0.00056 -0.00407 -0.08517 119 2PY -0.00189 -0.00005 0.00013 0.01195 -0.09328 120 2PZ -0.00457 -0.04810 0.02649 0.00044 -0.00002 121 3S 0.01260 -0.00017 0.00173 0.01444 0.47287 122 3PX 0.00703 -0.00031 -0.00110 0.05773 0.24550 123 3PY 0.00348 -0.00004 0.00106 -0.06941 0.20683 124 3PZ -0.00733 0.07690 -0.05098 -0.00089 -0.00005 125 4XX 0.00045 0.00002 0.00158 -0.12059 0.16180 126 4YY -0.00626 -0.00006 -0.00077 0.01952 -0.11209 127 4ZZ -0.00028 -0.00005 -0.00060 0.05863 -0.12448 128 4XY 0.00369 0.00013 -0.00106 0.03847 0.12267 129 4XZ 0.07211 0.09376 0.03357 0.00051 0.00013 130 4YZ 0.04921 0.04689 0.00970 -0.00042 0.00080 131 17 H 1S 0.00273 0.00003 -0.00212 0.11911 -0.02585 132 2S -0.00206 -0.00020 -0.00012 0.00455 -0.05790 133 3PX -0.00209 0.00011 -0.00007 0.02026 -0.11538 134 3PY -0.00424 0.00019 -0.00032 0.04966 -0.19684 135 3PZ -0.04385 -0.01553 -0.09968 -0.00160 0.00033 136 18 N 1S -0.00104 -0.00004 -0.00010 0.01050 -0.07416 137 2S -0.00640 0.00008 0.00085 -0.06206 -0.11713 138 2PX 0.00083 -0.00005 0.00128 -0.10454 0.06913 139 2PY 0.00015 -0.00002 -0.00159 0.07426 0.12350 140 2PZ 0.03509 0.05166 -0.13454 -0.00207 -0.00023 141 3S 0.03345 0.00048 0.00003 -0.04941 1.56585 142 3PX -0.01234 0.00026 -0.00324 0.24967 -0.42124 143 3PY -0.00511 0.00001 0.00571 -0.26653 -0.45553 144 3PZ -0.12038 -0.16799 0.41055 0.00646 0.00078 145 4XX 0.00177 -0.00002 -0.00005 0.00287 -0.03337 146 4YY -0.00361 0.00000 -0.00007 0.01867 -0.15052 147 4ZZ -0.00149 -0.00014 -0.00034 0.02183 -0.07203 148 4XY -0.00141 -0.00002 -0.00008 0.00650 -0.04715 149 4XZ 0.02404 -0.01207 0.01941 0.00025 0.00029 150 4YZ 0.00353 0.01331 -0.01241 -0.00010 0.00004 101 102 103 104 105 V V V V V Eigenvalues -- 1.91258 1.91997 1.92632 1.92963 1.93543 1 1 C 1S -0.00267 0.00929 0.00869 -0.00022 0.00204 2 2S 0.00394 0.01663 0.00753 -0.03073 0.01816 3 2PX 0.01857 -0.06874 0.06639 0.09945 -0.12967 4 2PY 0.12575 -0.06967 -0.08718 -0.03564 -0.00108 5 2PZ -0.08401 -0.06326 -0.02108 0.00144 0.00992 6 3S 0.04450 -0.62080 -0.44061 -0.03607 -0.08085 7 3PX -0.11689 0.32411 -0.31082 -0.52383 0.45177 8 3PY -0.61257 -0.25387 -0.04579 0.06789 0.01208 9 3PZ 0.45923 -0.41808 -0.31919 -0.08973 -0.03426 10 4XX 0.35060 0.13687 -0.01668 -0.05238 -0.03069 11 4YY -0.10954 -0.03474 0.01128 0.01741 -0.00238 12 4ZZ -0.25505 -0.16723 -0.01495 0.04468 0.04035 13 4XY 0.06425 -0.19248 0.16529 0.22841 -0.33571 14 4XZ -0.00738 0.04734 -0.04295 -0.06778 0.09409 15 4YZ 0.21770 -0.36601 -0.26113 -0.02310 0.00707 16 2 H 1S -0.29880 0.17416 -0.11207 -0.19834 0.31277 17 2S -0.02193 0.04761 0.02703 -0.05962 -0.01471 18 3PX 0.05189 -0.03533 0.00561 0.14841 -0.23143 19 3PY 0.13898 -0.02635 0.08289 -0.07928 0.02558 20 3PZ -0.10143 0.21491 0.02251 0.07617 0.12260 21 3 H 1S 0.43523 -0.10529 -0.13971 -0.06397 -0.01039 22 2S 0.06550 0.09081 0.04639 -0.00947 0.00099 23 3PX 0.01245 -0.23118 0.21058 -0.05071 -0.20430 24 3PY 0.20008 -0.00579 -0.10780 -0.03016 -0.04128 25 3PZ -0.09659 0.10407 0.06799 0.01084 -0.01972 26 4 H 1S -0.17727 -0.19813 0.20110 0.26247 -0.23271 27 2S -0.00792 0.04517 0.06984 0.06288 -0.02472 28 3PX -0.00787 -0.05803 0.01715 0.17083 -0.22512 29 3PY 0.12621 0.14693 -0.11509 0.05716 -0.05633 30 3PZ -0.12157 -0.00497 0.21983 -0.02669 -0.11106 31 5 C 1S 0.00270 0.00928 0.00869 0.00001 -0.00204 32 2S -0.00385 0.01651 0.00828 0.03071 -0.01800 33 2PX -0.01883 -0.06867 0.06430 -0.10098 0.12953 34 2PY -0.12614 -0.06914 -0.08620 0.03833 0.00152 35 2PZ -0.08351 0.06365 0.02140 0.00126 0.01006 36 3S -0.04651 -0.62025 -0.43980 0.04607 0.08116 37 3PX 0.11787 0.32375 -0.29879 0.53038 -0.45079 38 3PY 0.61288 -0.25454 -0.04700 -0.06916 -0.01280 39 3PZ 0.45909 0.41734 0.31682 -0.09825 -0.03530 40 4XX -0.35019 0.13775 -0.01504 0.05431 0.03131 41 4YY 0.11044 -0.03348 0.01186 -0.01832 0.00222 42 4ZZ 0.25354 -0.16939 -0.01745 -0.04533 -0.04071 43 4XY -0.06471 -0.19244 0.16062 -0.23224 0.33561 44 4XZ -0.00715 -0.04680 0.04112 -0.06807 0.09304 45 4YZ 0.21918 0.36499 0.26032 -0.03010 0.00589 46 6 H 1S 0.17672 -0.19865 0.19497 -0.26769 0.23203 47 2S 0.00804 0.04513 0.06846 -0.06447 0.02446 48 3PX 0.00765 -0.05817 0.01347 -0.17156 0.22514 49 3PY -0.12610 0.14708 -0.11685 -0.05402 0.05664 50 3PZ -0.12125 0.00483 -0.22067 -0.02009 -0.11034 51 7 H 1S -0.43550 -0.10409 -0.13782 0.06875 0.01132 52 2S -0.06526 0.09088 0.04668 0.00866 -0.00091 53 3PX -0.01309 -0.23088 0.21262 0.04614 0.20374 54 3PY -0.20031 -0.00545 -0.10702 0.03474 0.04214 55 3PZ -0.09641 -0.10378 -0.06744 0.01224 -0.01970 56 8 H 1S 0.29924 0.17336 -0.10798 0.19994 -0.31270 57 2S 0.02213 0.04747 0.02853 0.05881 0.01467 58 3PX -0.05201 -0.03535 0.00259 -0.14851 0.23163 59 3PY -0.13926 -0.02627 0.08487 0.07868 -0.02546 60 3PZ -0.10177 -0.21442 -0.02015 0.07779 0.12317 61 9 C 1S 0.00004 0.02290 0.01115 -0.00012 -0.00002 62 2S 0.00016 0.04809 0.01516 -0.00040 -0.00016 63 2PX 0.00017 0.13934 -0.02258 0.00053 0.00015 64 2PY 0.00018 0.02093 0.16230 -0.00191 -0.00022 65 2PZ 0.10194 -0.00017 0.00145 0.11326 0.08265 66 3S -0.00165 -0.95350 -0.54367 0.00606 0.00104 67 3PX 0.00042 0.26232 0.69431 -0.00800 -0.00117 68 3PY 0.00020 0.57639 -0.26804 0.00318 0.00057 69 3PZ -0.54704 0.00009 -0.00625 -0.46841 -0.15219 70 4XX -0.00034 -0.23972 0.09849 -0.00153 -0.00043 71 4YY -0.00068 -0.03623 0.06978 -0.00155 -0.00064 72 4ZZ 0.00100 0.27478 -0.19875 0.00347 0.00106 73 4XY -0.00010 -0.15174 -0.43824 0.00540 0.00063 74 4XZ 0.09718 -0.00001 0.00162 0.06841 0.04292 75 4YZ -0.24272 0.00084 -0.00445 -0.26727 -0.20705 76 10 H 1S -0.24265 -0.08231 0.17269 -0.25357 -0.13998 77 2S -0.05690 0.05113 0.05122 -0.01467 0.02051 78 3PX 0.11467 -0.02279 -0.20030 -0.02062 0.13107 79 3PY -0.12410 -0.10267 0.08021 0.09962 0.04371 80 3PZ 0.03903 0.02597 -0.01344 0.21528 0.16632 81 11 H 1S 0.24239 -0.08306 0.17996 0.24910 0.13911 82 2S 0.05717 0.05100 0.05164 0.01322 -0.02076 83 3PX -0.11476 -0.02245 -0.20020 0.02612 -0.13025 84 3PY 0.12387 -0.10307 0.07748 -0.10146 -0.04377 85 3PZ 0.03864 -0.02586 0.01958 0.21501 0.16627 86 12 H 1S 0.00030 0.18792 -0.41656 0.00519 0.00073 87 2S 0.00015 0.07831 0.01969 -0.00021 0.00007 88 3PX -0.00006 -0.04599 -0.15985 0.00173 0.00015 89 3PY 0.00021 -0.13563 0.19179 -0.00315 -0.00038 90 3PZ 0.27045 -0.00022 -0.00026 -0.02862 0.16809 91 13 C 1S 0.00001 0.01823 0.01020 -0.00008 -0.00002 92 2S 0.00002 0.15573 0.10749 -0.00059 -0.00013 93 2PX -0.00006 -0.08261 -0.08359 0.00056 -0.00003 94 2PY 0.00016 0.06916 -0.00010 -0.00056 -0.00010 95 2PZ 0.03560 -0.00011 -0.00248 -0.18896 -0.08116 96 3S -0.00103 -1.21294 -0.68210 0.00607 0.00112 97 3PX -0.00079 -0.60969 -0.03967 0.00147 -0.00030 98 3PY -0.00011 0.25287 0.35970 -0.00215 -0.00046 99 3PZ -0.34055 0.00016 0.01063 0.85612 0.26604 100 4XX -0.00024 -0.22084 -0.22366 0.00138 0.00020 101 4YY -0.00014 0.00104 0.02567 0.00038 0.00033 102 4ZZ 0.00027 0.14770 0.14752 -0.00132 -0.00047 103 4XY 0.00050 0.32935 0.10745 -0.00186 -0.00010 104 4XZ -0.02068 -0.00037 0.00152 0.13413 0.03297 105 4YZ -0.05733 0.00040 0.00515 0.36698 0.15145 106 14 H 1S 0.11136 0.02603 -0.07184 -0.36856 -0.11492 107 2S 0.05450 0.14296 0.09594 -0.08828 -0.04447 108 3PX 0.01489 0.07668 0.07646 0.08640 -0.02083 109 3PY 0.04038 -0.03827 -0.03354 0.10314 0.07979 110 3PZ -0.00027 -0.03822 -0.03574 -0.29320 -0.16817 111 15 H 1S -0.11134 0.02651 -0.06207 0.36922 0.11508 112 2S -0.05429 0.14298 0.09806 0.08677 0.04429 113 3PX -0.01463 0.07703 0.07474 -0.08881 0.02060 114 3PY -0.04051 -0.03771 -0.03609 -0.10380 -0.08008 115 3PZ -0.00011 0.03855 0.02808 -0.29348 -0.16804 116 16 O 1S 0.00001 0.00461 -0.00882 -0.00002 0.00003 117 2S -0.00030 -0.22570 -0.01900 -0.00025 0.00028 118 2PX -0.00019 -0.08671 0.06126 -0.00002 -0.00001 119 2PY -0.00006 -0.00977 -0.02284 0.00048 0.00014 120 2PZ -0.04126 0.00007 0.00055 0.03561 0.06068 121 3S 0.00037 0.39079 0.32254 -0.00078 -0.00126 122 3PX 0.00031 0.18518 -0.09129 0.00016 -0.00012 123 3PY -0.00002 -0.08735 0.09589 -0.00062 -0.00068 124 3PZ 0.12687 -0.00012 -0.00117 -0.07804 -0.17342 125 4XX 0.00008 0.02110 -0.04012 0.00091 0.00004 126 4YY -0.00008 -0.10247 0.02178 -0.00108 0.00002 127 4ZZ -0.00008 0.02205 -0.02380 0.00005 0.00014 128 4XY 0.00012 0.02159 0.04726 -0.00131 -0.00001 129 4XZ 0.06644 -0.00012 0.00065 0.07904 -0.03413 130 4YZ 0.05407 -0.00038 0.00021 0.03423 0.06060 131 17 H 1S 0.00005 0.03102 -0.04276 -0.00075 0.00029 132 2S -0.00009 -0.07321 -0.06813 0.00052 0.00006 133 3PX 0.00002 0.06815 0.06566 -0.00045 0.00016 134 3PY 0.00008 0.10060 0.10983 -0.00085 0.00008 135 3PZ -0.00238 -0.00002 -0.00208 -0.16760 0.04555 136 18 N 1S -0.00024 -0.16013 -0.09750 0.00106 0.00010 137 2S -0.00048 -0.39155 -0.26903 0.00307 0.00017 138 2PX -0.00011 -0.04123 0.03010 -0.00050 0.00012 139 2PY -0.00010 -0.06640 0.00215 0.00001 0.00013 140 2PZ -0.02861 0.00011 0.00058 0.04611 0.04575 141 3S 0.00507 3.55748 2.13829 -0.02362 -0.00208 142 3PX 0.00024 -0.06297 0.01663 0.00015 -0.00027 143 3PY 0.00024 0.23942 0.10447 -0.00088 -0.00039 144 3PZ 0.08343 -0.00055 -0.00232 -0.19158 -0.12113 145 4XX -0.00026 -0.19764 -0.10451 0.00094 0.00006 146 4YY -0.00027 -0.16907 -0.13474 0.00197 0.00027 147 4ZZ -0.00029 -0.18543 -0.09522 0.00070 0.00003 148 4XY -0.00008 -0.01144 0.03163 -0.00045 -0.00006 149 4XZ -0.03480 0.00006 -0.00008 0.01484 -0.04649 150 4YZ 0.00588 -0.00001 -0.00005 -0.00571 -0.03870 106 107 108 109 110 V V V V V Eigenvalues -- 1.97078 2.09941 2.11730 2.15806 2.21480 1 1 C 1S -0.00455 -0.01859 -0.02973 -0.01053 -0.00810 2 2S -0.06258 0.07417 0.20931 0.11354 -0.01688 3 2PX -0.00496 0.03338 0.00948 -0.02593 0.02439 4 2PY -0.07010 0.03262 0.16951 0.03126 0.00027 5 2PZ 0.02387 0.12409 0.15237 0.10649 0.03847 6 3S 0.12804 0.44532 0.67459 0.20561 0.21611 7 3PX 0.14159 0.18405 -0.05642 -0.15690 -0.25521 8 3PY 0.28335 0.07430 0.51302 -0.01740 0.48626 9 3PZ -0.13655 0.39339 0.48653 0.29468 -0.21060 10 4XX -0.15879 -0.07613 -0.15409 -0.04022 -0.00013 11 4YY 0.12081 -0.16331 0.12264 -0.13175 0.27124 12 4ZZ 0.04277 0.21865 0.00254 0.16421 -0.27001 13 4XY -0.04308 0.09586 0.00740 -0.12407 -0.09003 14 4XZ 0.08615 0.16192 -0.02802 -0.12981 -0.10444 15 4YZ -0.04436 0.07726 0.26810 0.04902 0.16162 16 2 H 1S 0.10792 0.00682 -0.02707 0.06526 -0.01366 17 2S 0.03461 0.04318 0.10596 -0.18962 0.01454 18 3PX -0.02475 -0.08145 0.05069 0.04362 0.09173 19 3PY -0.08671 0.09463 -0.11312 -0.21130 -0.11613 20 3PZ 0.21388 -0.05881 -0.08568 -0.28390 0.11336 21 3 H 1S -0.15035 -0.00158 0.01872 0.00826 0.03819 22 2S -0.05996 0.08399 -0.03583 0.12576 -0.37934 23 3PX -0.12247 -0.10698 0.03646 0.06722 0.06517 24 3PY -0.19705 0.05023 -0.19457 0.02375 -0.27935 25 3PZ -0.03533 0.05393 -0.26165 0.04272 -0.29006 26 4 H 1S 0.00024 0.00618 0.02515 -0.02753 -0.04029 27 2S 0.00994 -0.12311 0.07762 0.08651 0.32301 28 3PX 0.00176 -0.00861 -0.02241 0.07060 -0.00457 29 3PY -0.04961 -0.17631 -0.12269 0.09709 0.07238 30 3PZ 0.09303 -0.32543 -0.06087 -0.01525 0.31782 31 5 C 1S -0.00454 -0.01852 0.02980 -0.01041 0.00816 32 2S -0.06208 0.07298 -0.20998 0.11364 0.01691 33 2PX -0.00542 0.03358 -0.00965 -0.02639 -0.02406 34 2PY -0.06983 0.03162 -0.16936 0.03072 -0.00016 35 2PZ -0.02376 -0.12360 0.15341 -0.10624 0.03867 36 3S 0.12822 0.44388 -0.67594 0.20266 -0.21722 37 3PX 0.14399 0.18339 0.05564 -0.15530 0.25774 38 3PY 0.28309 0.07200 -0.51191 -0.02044 -0.48687 39 3PZ 0.13526 -0.39191 0.48974 -0.29366 -0.20907 40 4XX -0.15842 -0.07566 0.15442 -0.03977 0.00028 41 4YY 0.12076 -0.16386 -0.12073 -0.13295 -0.27031 42 4ZZ 0.04233 0.21897 -0.00480 0.16482 0.26924 43 4XY -0.04391 0.09563 -0.00776 -0.12408 0.09088 44 4XZ -0.08624 -0.16209 -0.02738 0.12976 -0.10622 45 4YZ 0.04415 -0.07540 0.26891 -0.04705 0.16291 46 6 H 1S -0.00075 0.00623 -0.02516 -0.02775 0.04040 47 2S 0.00946 -0.12314 -0.07722 0.08560 -0.32431 48 3PX 0.00113 -0.00828 0.02225 0.07033 0.00432 49 3PY -0.05004 -0.17503 0.12309 0.09732 -0.07290 50 3PZ -0.09303 0.32542 -0.06245 0.01560 0.31873 51 7 H 1S -0.14997 -0.00172 -0.01885 0.00820 -0.03798 52 2S -0.05986 0.08385 0.03518 0.12665 0.37914 53 3PX -0.12190 -0.10717 -0.03607 0.06725 -0.06585 54 3PY -0.19660 0.05069 0.19368 0.02461 0.27864 55 3PZ 0.03573 -0.05482 -0.26186 -0.04403 -0.29056 56 8 H 1S 0.10846 0.00662 0.02690 0.06578 0.01347 57 2S 0.03514 0.04259 -0.10591 -0.18958 -0.01292 58 3PX -0.02524 -0.08143 -0.05058 0.04315 -0.09189 59 3PY -0.08682 0.09508 0.11304 -0.21020 0.11748 60 3PZ -0.21309 0.05824 -0.08672 0.28452 0.11189 61 9 C 1S -0.01215 -0.00383 -0.00001 0.02731 -0.00006 62 2S 0.15201 0.05983 0.00013 -0.16599 0.00036 63 2PX -0.14143 -0.00415 -0.00020 0.18842 -0.00023 64 2PY -0.03413 -0.07165 -0.00006 0.11354 -0.00041 65 2PZ 0.00032 -0.00002 -0.07590 -0.00026 -0.02129 66 3S 0.32433 0.00855 0.00017 -0.58944 0.00153 67 3PX -0.23025 0.15210 -0.00062 0.60742 -0.00173 68 3PY -0.31860 -0.28575 -0.00014 0.09325 0.00020 69 3PZ -0.00047 -0.00026 -0.40795 -0.00074 0.02006 70 4XX 0.09391 -0.19151 0.00067 -0.34529 0.00058 71 4YY 0.06315 0.25445 -0.00019 0.21631 -0.00052 72 4ZZ -0.17090 -0.07548 -0.00043 0.14903 -0.00022 73 4XY 0.14850 0.09124 0.00045 -0.12262 -0.00003 74 4XZ -0.00003 0.00033 0.30659 0.00060 0.00655 75 4YZ -0.00092 -0.00023 0.18236 0.00018 -0.00652 76 10 H 1S 0.04312 0.02677 -0.00058 -0.04459 -0.00455 77 2S 0.04953 0.06450 -0.17923 0.11843 0.01617 78 3PX -0.06941 -0.14641 0.18585 -0.33937 -0.01170 79 3PY 0.09591 0.03278 0.21534 -0.10247 -0.00955 80 3PZ -0.00930 0.05135 0.05757 0.03327 -0.01438 81 11 H 1S 0.04423 0.02674 0.00071 -0.04453 0.00453 82 2S 0.04938 0.06512 0.17878 0.11896 -0.01684 83 3PX -0.06947 -0.14700 -0.18478 -0.33984 0.01338 84 3PY 0.09534 0.03208 -0.21506 -0.10328 0.00980 85 3PZ 0.01014 -0.05132 0.05835 -0.03286 -0.01434 86 12 H 1S 0.01412 -0.00317 -0.00001 0.04072 -0.00012 87 2S -0.06193 -0.13958 0.00042 -0.24144 0.00088 88 3PX 0.16384 0.21052 -0.00044 0.09105 -0.00021 89 3PY 0.30089 0.21110 -0.00021 0.10350 -0.00035 90 3PZ -0.00040 -0.00001 0.16815 0.00016 0.00834 91 13 C 1S 0.01083 0.03627 -0.00004 -0.00433 0.00000 92 2S -0.08775 -0.14244 0.00064 -0.13073 -0.00092 93 2PX 0.17282 -0.20203 0.00062 -0.07673 -0.00027 94 2PY 0.15830 0.09822 -0.00023 -0.03166 0.00030 95 2PZ -0.00101 0.00005 -0.05086 -0.00045 -0.05721 96 3S -0.37676 -0.89436 0.00015 0.33303 0.00166 97 3PX -0.19458 -0.52869 0.00218 -0.40782 -0.00139 98 3PY 0.37587 0.41980 -0.00104 0.01065 -0.00065 99 3PZ 0.00351 -0.00305 -0.63532 0.00163 0.74789 100 4XX 0.48331 -0.24862 0.00042 0.09047 -0.00074 101 4YY -0.33330 0.08986 0.00009 -0.01358 0.00020 102 4ZZ -0.11106 0.17037 -0.00059 -0.03702 0.00064 103 4XY 0.16455 0.17901 -0.00103 0.15303 0.00062 104 4XZ 0.00021 -0.00081 -0.28291 -0.00039 0.17539 105 4YZ 0.00135 0.00039 0.17583 0.00006 -0.25767 106 14 H 1S 0.13874 -0.02071 0.04463 0.00536 0.01023 107 2S -0.17026 0.01645 0.25027 -0.10306 -0.41429 108 3PX 0.06270 0.25835 0.15975 0.00420 -0.19605 109 3PY 0.04586 -0.15895 -0.26832 0.05050 0.28200 110 3PZ 0.08682 -0.01369 0.10433 -0.01344 -0.13525 111 15 H 1S 0.14125 -0.02140 -0.04449 0.00594 -0.01067 112 2S -0.16864 0.01474 -0.24994 -0.10193 0.41486 113 3PX 0.06157 0.25780 -0.16093 0.00419 0.19647 114 3PY 0.04414 -0.15750 0.26894 0.05035 -0.28242 115 3PZ -0.08964 0.01529 0.10361 0.01244 -0.13447 116 16 O 1S 0.00728 -0.00968 -0.00009 0.03792 0.00004 117 2S -0.25086 -0.18750 -0.00057 0.23146 0.00135 118 2PX -0.18031 0.04989 0.00013 -0.16065 0.00000 119 2PY -0.07763 -0.04828 -0.00019 0.10997 0.00010 120 2PZ 0.00029 -0.00035 -0.07305 0.00018 0.02524 121 3S 0.41769 0.45873 0.00225 -0.86251 -0.00347 122 3PX 0.56515 -0.08077 0.00000 0.24817 -0.00098 123 3PY 0.13000 0.08410 0.00137 -0.45408 -0.00092 124 3PZ -0.00091 0.00112 0.27230 -0.00043 -0.19933 125 4XX 0.09177 0.23331 0.00004 -0.19102 -0.00052 126 4YY -0.12439 -0.15897 0.00002 0.08340 0.00029 127 4ZZ -0.01224 -0.20174 -0.00062 0.42073 0.00062 128 4XY 0.15055 -0.07872 -0.00034 0.17116 0.00094 129 4XZ 0.00063 -0.00037 0.07726 0.00091 -0.06545 130 4YZ 0.00063 0.00051 0.04130 -0.00077 -0.15682 131 17 H 1S 0.15067 -0.24834 -0.00095 0.47918 0.00116 132 2S 0.02208 -0.06862 0.00027 -0.03332 -0.00058 133 3PX -0.20816 0.16104 -0.00023 -0.20307 0.00010 134 3PY -0.29721 0.03227 -0.00034 0.05855 0.00074 135 3PZ -0.00032 -0.00014 -0.10848 -0.00007 0.12442 136 18 N 1S 0.02991 0.00306 0.00000 -0.00310 0.00003 137 2S 0.06503 0.08366 0.00015 -0.12338 -0.00011 138 2PX -0.03334 -0.07345 -0.00006 0.05052 0.00023 139 2PY -0.00411 0.03337 -0.00015 0.01880 0.00015 140 2PZ 0.00035 -0.00012 0.01735 0.00016 0.00661 141 3S -0.43643 -0.20065 -0.00025 0.37710 -0.00085 142 3PX -0.54975 -0.79649 0.00152 0.34682 -0.00217 143 3PY -0.30131 0.98861 -0.00069 0.96284 -0.00075 144 3PZ -0.00091 0.00163 1.57966 0.00063 0.20293 145 4XX 0.10484 0.25529 -0.00090 0.31124 0.00011 146 4YY -0.13973 -0.01131 -0.00093 0.01306 -0.00008 147 4ZZ 0.14318 -0.25618 0.00177 -0.29409 0.00023 148 4XY -0.11858 -0.27683 0.00028 0.21789 -0.00060 149 4XZ 0.00038 0.00011 -0.01963 0.00012 0.06264 150 4YZ 0.00030 -0.00103 -0.42378 -0.00108 -0.08372 111 112 113 114 115 V V V V V Eigenvalues -- 2.23412 2.23939 2.35189 2.37440 2.40695 1 1 C 1S -0.00128 -0.00911 -0.01916 -0.02273 0.00747 2 2S 0.00936 -0.05049 -0.13159 -0.13924 0.11001 3 2PX -0.02846 -0.06584 -0.06892 0.09909 -0.00519 4 2PY -0.01529 -0.01452 -0.02996 0.03972 -0.09855 5 2PZ 0.01913 0.01730 0.06716 0.02566 0.05958 6 3S 0.03363 0.21417 0.49638 0.61246 -0.24362 7 3PX 0.42891 -0.41341 0.16682 0.19510 0.03865 8 3PY 0.30630 0.02083 0.18503 0.04310 -0.33294 9 3PZ -0.13653 0.03545 0.21046 0.30777 0.15493 10 4XX 0.01006 -0.03162 -0.06718 -0.09920 -0.14342 11 4YY 0.15183 -0.02388 0.01224 0.01295 -0.06814 12 4ZZ -0.15995 0.00582 0.07276 0.13118 0.16304 13 4XY 0.17382 -0.15522 0.06444 0.22210 -0.00382 14 4XZ 0.19282 -0.25234 0.00382 0.04955 0.03691 15 4YZ 0.08270 -0.06008 0.00465 0.07757 -0.21595 16 2 H 1S -0.05828 0.01188 0.00273 -0.07494 0.03029 17 2S 0.41560 -0.23398 0.03307 0.08502 -0.08835 18 3PX -0.05034 -0.00791 -0.09001 -0.05957 -0.16930 19 3PY 0.15747 -0.10272 0.02071 0.19126 0.15285 20 3PZ 0.31420 -0.13558 -0.06191 -0.04058 -0.19495 21 3 H 1S 0.02414 -0.04637 -0.07282 -0.03392 -0.03061 22 2S -0.22791 0.01970 0.04838 0.05800 0.33932 23 3PX -0.11987 0.09368 -0.10260 -0.26582 0.01735 24 3PY -0.17562 0.00488 -0.06358 0.04713 0.04042 25 3PZ -0.17054 0.03265 -0.00597 -0.00084 0.20474 26 4 H 1S 0.01816 -0.00576 -0.00074 0.02152 0.02060 27 2S -0.15067 0.18074 -0.13837 -0.28791 -0.13327 28 3PX -0.09725 0.02234 -0.02473 0.03684 0.17257 29 3PY -0.20160 0.19002 -0.06621 -0.18810 0.14460 30 3PZ -0.06249 0.07544 -0.15296 -0.13184 -0.23956 31 5 C 1S 0.00124 -0.00912 -0.01882 0.02307 0.00760 32 2S -0.00956 -0.05075 -0.12926 0.14155 0.11104 33 2PX 0.02812 -0.06566 -0.07027 -0.09815 -0.00500 34 2PY 0.01526 -0.01454 -0.03065 -0.03916 -0.09889 35 2PZ 0.01906 -0.01709 -0.06674 0.02685 -0.05915 36 3S -0.03298 0.21504 0.48672 -0.62130 -0.24695 37 3PX -0.43109 -0.41072 0.16460 -0.19730 0.03882 38 3PY -0.30651 0.02040 0.18382 -0.04581 -0.33366 39 3PZ -0.13572 -0.03676 -0.20620 0.31124 -0.15213 40 4XX -0.01019 -0.03162 -0.06557 0.10017 -0.14307 41 4YY -0.15155 -0.02394 0.01207 -0.01290 -0.06723 42 4ZZ 0.15953 0.00618 0.07053 -0.13259 0.16154 43 4XY -0.17417 -0.15274 0.06144 -0.22276 -0.00355 44 4XZ 0.19457 0.25137 -0.00310 0.05010 -0.03672 45 4YZ 0.08386 0.06008 -0.00324 0.07770 0.21666 46 6 H 1S -0.01819 -0.00531 -0.00107 -0.02138 0.02087 47 2S 0.15167 0.17830 -0.13443 0.28970 -0.13313 48 3PX 0.09735 0.02217 -0.02541 -0.03660 0.17252 49 3PY 0.20239 0.18811 -0.06337 0.18867 0.14496 50 3PZ -0.06344 -0.07411 0.15103 -0.13409 0.23832 51 7 H 1S -0.02432 -0.04645 -0.07220 0.03515 -0.03041 52 2S 0.22793 0.02046 0.04740 -0.05842 0.33892 53 3PX 0.12040 0.09248 -0.09913 0.26715 0.01701 54 3PY 0.17522 0.00531 -0.06452 -0.04609 0.04009 55 3PZ -0.17114 -0.03300 0.00635 -0.00103 -0.20503 56 8 H 1S 0.05834 0.01110 0.00382 0.07493 0.03034 57 2S -0.41673 -0.23196 0.03243 -0.08526 -0.08759 58 3PX 0.05032 -0.00844 -0.08910 0.06077 -0.16912 59 3PY -0.15724 -0.10092 0.01834 -0.19132 0.15365 60 3PZ 0.31523 0.13474 0.06137 -0.04111 0.19380 61 9 C 1S 0.00004 0.01669 0.03354 -0.00026 -0.00202 62 2S -0.00016 -0.06858 0.03440 -0.00057 0.00870 63 2PX 0.00007 0.03246 0.12108 -0.00084 -0.07604 64 2PY 0.00025 0.11592 0.12459 -0.00107 0.05546 65 2PZ -0.04026 0.00000 -0.00096 -0.11988 -0.00003 66 3S -0.00134 -0.55057 -0.92261 0.00713 0.02686 67 3PX 0.00111 0.47651 0.09681 -0.00095 0.01645 68 3PY 0.00091 0.04705 0.94925 -0.00718 -0.02250 69 3PZ 0.62187 -0.00095 -0.00155 -0.06683 0.00081 70 4XX -0.00011 -0.06730 0.25784 -0.00179 0.12855 71 4YY -0.00045 0.06551 -0.29141 0.00219 0.08631 72 4ZZ 0.00067 0.04226 0.00639 -0.00010 -0.16835 73 4XY -0.00030 0.01341 -0.23117 0.00169 -0.00542 74 4XZ -0.27014 0.00033 0.00058 0.02619 0.00001 75 4YZ -0.26766 0.00029 0.00122 0.12355 -0.00079 76 10 H 1S -0.04720 0.03743 0.04480 0.02840 0.04569 77 2S 0.39559 0.04398 -0.21481 -0.09993 -0.08634 78 3PX -0.25444 -0.17857 0.05186 -0.00265 0.10967 79 3PY -0.26675 -0.02415 -0.14915 0.13156 -0.07842 80 3PZ -0.10783 -0.00307 -0.12068 -0.02096 -0.12980 81 11 H 1S 0.04738 0.03725 0.04440 -0.02912 0.04571 82 2S -0.39537 0.04530 -0.21363 0.10303 -0.08722 83 3PX 0.25357 -0.17949 0.05183 0.00207 0.10973 84 3PY 0.26633 -0.02477 -0.15052 -0.12893 -0.07741 85 3PZ -0.10844 0.00341 0.12077 -0.02269 0.12980 86 12 H 1S 0.00005 0.02802 0.03921 -0.00039 -0.06201 87 2S -0.00041 -0.17406 0.46662 -0.00336 0.08680 88 3PX 0.00000 -0.01007 -0.42351 0.00310 -0.07516 89 3PY -0.00010 0.06296 -0.34776 0.00276 -0.01029 90 3PZ -0.20401 0.00017 0.00129 0.15147 -0.00051 91 13 C 1S -0.00001 -0.00188 0.00113 -0.00004 0.01372 92 2S 0.00076 0.37194 0.23357 -0.00209 -0.33879 93 2PX 0.00037 0.11440 0.11610 -0.00078 0.22601 94 2PY -0.00033 -0.16389 -0.01985 -0.00016 0.18181 95 2PZ 0.03541 0.00032 0.00014 0.06842 -0.00013 96 3S -0.00098 -0.55246 -0.32013 0.00390 -0.39098 97 3PX 0.00165 0.50704 -0.62075 0.00420 0.62429 98 3PY 0.00039 0.39168 0.14788 -0.00164 0.12288 99 3PZ -0.46584 0.00239 0.00517 0.69614 0.00126 100 4XX 0.00040 0.12318 0.07974 -0.00097 -0.04023 101 4YY -0.00011 -0.13757 0.02337 0.00002 -0.02363 102 4ZZ -0.00040 -0.05658 -0.15324 0.00142 0.15638 103 4XY -0.00080 -0.23881 -0.24265 0.00131 0.06109 104 4XZ -0.12821 0.00110 -0.00172 -0.22691 -0.00031 105 4YZ 0.12489 -0.00133 -0.00198 -0.27253 -0.00015 106 14 H 1S 0.00697 0.06619 0.06066 -0.02961 -0.01444 107 2S 0.24308 -0.04036 -0.03172 -0.36471 0.01998 108 3PX 0.12070 0.04642 0.40126 0.10933 -0.34603 109 3PY -0.14362 -0.03269 -0.09825 0.26917 0.04093 110 3PZ 0.07076 0.00697 0.08353 -0.09196 -0.00874 111 15 H 1S -0.00670 0.06562 0.06140 0.02869 -0.01430 112 2S -0.24334 -0.03651 -0.02665 0.36556 0.02129 113 3PX -0.12069 0.04755 0.39902 -0.11421 -0.34639 114 3PY 0.14367 -0.03567 -0.10192 -0.26801 0.04007 115 3PZ 0.07033 -0.00751 -0.08496 -0.08964 0.00829 116 16 O 1S -0.00007 -0.02529 0.00338 -0.00001 -0.02107 117 2S -0.00139 -0.53461 0.05809 -0.00001 -0.38241 118 2PX 0.00027 0.12441 -0.01161 0.00021 -0.09661 119 2PY -0.00027 -0.08546 0.06063 -0.00041 -0.04217 120 2PZ -0.04808 -0.00015 0.00028 0.04186 0.00020 121 3S 0.00363 1.35564 -0.18863 -0.00025 1.12505 122 3PX 0.00042 0.17443 0.26780 -0.00234 0.40740 123 3PY 0.00135 0.41093 -0.13341 0.00074 0.48850 124 3PZ 0.17185 -0.00050 -0.00282 -0.38583 -0.00058 125 4XX 0.00063 0.27243 -0.07497 0.00025 -0.00375 126 4YY -0.00025 -0.11133 0.03401 0.00041 0.19282 127 4ZZ -0.00108 -0.42971 0.10811 -0.00108 -0.29991 128 4XY -0.00113 -0.50273 0.00308 -0.00089 0.19261 129 4XZ 0.05802 -0.00141 -0.00014 -0.09827 -0.00129 130 4YZ 0.03043 0.00062 -0.00284 -0.42223 -0.00015 131 17 H 1S -0.00153 -0.58156 0.17573 -0.00112 -0.10374 132 2S 0.00053 0.23423 -0.05667 0.00057 0.06627 133 3PX 0.00029 0.18451 -0.18523 0.00163 -0.13036 134 3PY -0.00094 -0.38506 -0.25587 0.00087 -0.10027 135 3PZ -0.04253 -0.00008 0.00271 0.36288 -0.00065 136 18 N 1S -0.00003 -0.01637 -0.01385 0.00006 0.00244 137 2S 0.00030 0.12774 -0.06909 0.00071 -0.00728 138 2PX -0.00031 -0.12696 -0.00805 -0.00004 -0.03123 139 2PY -0.00011 -0.04686 0.01929 -0.00010 -0.06863 140 2PZ -0.00614 0.00001 0.00045 0.05442 0.00022 141 3S 0.00026 0.14788 0.60358 -0.00450 -0.02097 142 3PX 0.00247 0.91176 0.53928 -0.00310 -0.00858 143 3PY 0.00024 0.20132 0.58374 -0.00440 0.04030 144 3PZ 0.11490 -0.00099 0.00151 0.28991 0.00047 145 4XX -0.00039 -0.15905 0.29256 -0.00288 0.09313 146 4YY -0.00020 -0.06095 -0.25226 0.00151 -0.42939 147 4ZZ 0.00025 0.05999 -0.14348 0.00185 0.39558 148 4XY 0.00046 0.19574 0.33625 -0.00174 -0.05075 149 4XZ -0.04439 -0.00028 0.00271 0.47312 -0.00003 150 4YZ -0.02088 0.00011 -0.00164 -0.24395 0.00037 116 117 118 119 120 V V V V V Eigenvalues -- 2.43389 2.45097 2.46877 2.46969 2.47496 1 1 C 1S 0.04837 0.01051 0.00660 -0.02408 0.02303 2 2S 0.41555 0.02498 0.22106 0.12300 0.03766 3 2PX 0.05223 -0.01665 -0.02506 -0.03192 -0.02500 4 2PY -0.06730 0.01207 -0.01158 0.06142 0.00887 5 2PZ -0.06219 -0.05436 -0.00679 0.04512 -0.02078 6 3S -1.39620 -0.28490 -0.35079 0.51294 -0.46641 7 3PX 0.10802 0.54618 0.14993 -0.12264 -0.00369 8 3PY -0.19877 0.02356 -0.54434 -0.02107 -0.05085 9 3PZ -0.80989 -0.05135 -0.25566 -0.09317 0.10996 10 4XX 0.11187 0.06700 -0.18158 -0.28435 0.10390 11 4YY -0.03061 0.00755 -0.08279 0.09063 0.03479 12 4ZZ -0.20869 -0.08171 0.18502 0.17621 -0.11850 13 4XY 0.08777 0.20762 0.08667 -0.08744 0.05924 14 4XZ -0.01095 0.06412 -0.09424 -0.00374 -0.10628 15 4YZ -0.04072 -0.07098 0.14483 0.31966 -0.26639 16 2 H 1S 0.07527 0.01142 0.04822 0.02161 -0.01428 17 2S 0.23716 0.37560 -0.09603 -0.21420 0.07340 18 3PX 0.04685 -0.02570 -0.21477 -0.15637 0.02591 19 3PY 0.11378 0.16646 0.23110 0.06196 -0.00027 20 3PZ 0.29514 0.04589 0.18085 0.22800 -0.28766 21 3 H 1S 0.07797 0.01460 0.08193 -0.01420 0.00628 22 2S -0.12566 -0.01602 0.09500 -0.12080 0.15379 23 3PX -0.11711 -0.25265 -0.17476 0.10886 -0.11143 24 3PY 0.07248 -0.03084 0.32592 0.28292 -0.18791 25 3PZ 0.09465 -0.05689 0.27215 0.08827 -0.09309 26 4 H 1S 0.10505 -0.02213 0.05002 0.01164 0.01938 27 2S 0.06258 -0.20545 -0.23584 -0.03893 0.04067 28 3PX -0.05714 -0.13154 0.09683 0.16948 -0.10982 29 3PY -0.04588 -0.20694 0.11433 0.21366 -0.05611 30 3PZ 0.30006 -0.08110 0.23571 0.21602 -0.21304 31 5 C 1S -0.04838 0.00999 0.00775 0.02411 0.02281 32 2S -0.41515 0.02019 0.21837 -0.13132 0.03960 33 2PX -0.05222 -0.01699 -0.02365 0.03279 -0.02521 34 2PY 0.06665 0.01289 -0.01420 -0.06063 0.00957 35 2PZ -0.06287 0.05377 0.00876 0.04547 0.02029 36 3S 1.39622 -0.26922 -0.37775 -0.50503 -0.46248 37 3PX -0.11294 0.54509 0.15563 0.11623 -0.00424 38 3PY 0.19418 0.02560 -0.54318 0.04195 -0.05166 39 3PZ -0.81051 0.04192 0.25715 -0.10420 -0.10802 40 4XX -0.11351 0.06586 -0.16974 0.29278 0.10092 41 4YY 0.03055 0.00834 -0.08715 -0.08536 0.03673 42 4ZZ 0.21010 -0.07961 0.17725 -0.18658 -0.11799 43 4XY -0.08946 0.20678 0.09082 0.08422 0.05901 44 4XZ -0.00964 -0.06476 0.09383 -0.00706 0.10620 45 4YZ -0.03983 0.07028 -0.13109 0.32825 0.26258 46 6 H 1S -0.10459 -0.02329 0.05007 -0.01346 0.01966 47 2S -0.06145 -0.20648 -0.23390 0.04925 0.03987 48 3PX 0.05912 -0.13068 0.08947 -0.17443 -0.10816 49 3PY 0.04956 -0.20639 0.10484 -0.21794 -0.05365 50 3PZ 0.29976 0.08495 -0.22856 0.22851 0.21062 51 7 H 1S -0.07805 0.01370 0.08282 0.01109 0.00626 52 2S 0.12730 -0.01437 0.09895 0.11844 0.15239 53 3PX 0.11903 -0.25159 -0.17978 -0.10233 -0.11096 54 3PY -0.07148 -0.03138 0.31403 -0.29763 -0.18458 55 3PZ 0.09313 0.05807 -0.26958 0.10102 0.09250 56 8 H 1S -0.07517 0.01034 0.04785 -0.02368 -0.01397 57 2S -0.24112 0.37312 -0.08598 0.21896 0.07177 58 3PX -0.04773 -0.02622 -0.20820 0.16559 0.02422 59 3PY -0.11318 0.16530 0.22875 -0.07060 0.00155 60 3PZ 0.29661 -0.04304 -0.17353 0.23820 0.28494 61 9 C 1S -0.00018 0.03428 0.00758 -0.00017 0.01407 62 2S -0.00187 0.45504 -0.16343 0.00267 -0.16713 63 2PX -0.00045 0.02991 0.03653 -0.00099 -0.00348 64 2PY 0.00017 0.01308 0.07509 -0.00153 0.04151 65 2PZ -0.00963 -0.00002 -0.00006 -0.00316 0.00006 66 3S 0.00496 -1.09837 -0.13007 0.00386 -0.10120 67 3PX -0.00341 0.87027 0.07658 -0.00304 -0.33450 68 3PY -0.00166 0.09689 -0.26269 0.00318 -0.29533 69 3PZ -0.57976 -0.00320 0.00273 0.04296 0.00063 70 4XX 0.00078 -0.15617 -0.16776 0.00275 -0.16307 71 4YY 0.00099 -0.08170 0.01582 -0.00124 -0.11858 72 4ZZ -0.00119 0.09438 0.17017 -0.00155 0.35744 73 4XY -0.00039 0.14846 -0.14070 0.00258 -0.31320 74 4XZ 0.00711 -0.00034 0.00455 0.21191 -0.00069 75 4YZ 0.26960 0.00167 -0.00315 -0.13344 0.00111 76 10 H 1S -0.01235 0.09671 -0.01288 -0.04355 -0.05776 77 2S -0.31044 0.13428 0.14795 0.09046 0.16708 78 3PX 0.03002 -0.42181 0.02786 0.07506 0.29249 79 3PY 0.23149 0.01337 0.08335 -0.08884 0.25732 80 3PZ 0.08624 0.08456 0.10147 -0.06722 0.20795 81 11 H 1S 0.01163 0.09690 -0.01119 0.04340 -0.05819 82 2S 0.30938 0.13761 0.14247 -0.09473 0.16737 83 3PX -0.02662 -0.42194 0.02484 -0.07451 0.29326 84 3PY -0.23137 0.01076 0.08785 0.08807 0.25637 85 3PZ 0.08797 -0.08369 -0.10472 -0.06533 -0.20796 86 12 H 1S -0.00038 0.07480 -0.03552 0.00060 -0.02014 87 2S 0.00096 -0.28176 -0.06928 0.00108 0.08812 88 3PX 0.00025 -0.08512 0.09054 -0.00081 0.17783 89 3PY 0.00143 -0.17436 0.19867 -0.00274 0.39693 90 3PZ 0.37398 0.00227 -0.00683 -0.27300 0.00049 91 13 C 1S 0.00004 -0.04113 -0.05617 0.00098 -0.02975 92 2S 0.00211 -0.63750 -0.25863 0.00458 0.03103 93 2PX -0.00021 0.11878 -0.03946 0.00109 0.02067 94 2PY 0.00019 -0.05469 -0.08510 0.00092 -0.11428 95 2PZ 0.02642 0.00054 -0.00283 -0.11345 0.00035 96 3S -0.00199 1.42820 1.70561 -0.02808 1.00004 97 3PX -0.00257 1.02674 0.10343 -0.00129 0.00927 98 3PY 0.00080 -0.38258 -0.40807 0.00569 -0.33448 99 3PZ -0.60952 -0.00210 -0.00025 -0.07688 0.00079 100 4XX 0.00032 0.10170 0.18310 -0.00338 0.10276 101 4YY 0.00033 0.04548 0.21574 -0.00356 0.11215 102 4ZZ -0.00152 0.07628 -0.32302 0.00578 -0.17130 103 4XY 0.00049 -0.16592 -0.15168 0.00233 -0.07277 104 4XZ 0.08676 0.00014 -0.00451 -0.25844 0.00158 105 4YZ 0.17657 0.00063 -0.00008 0.02672 -0.00031 106 14 H 1S 0.05087 -0.12234 -0.05990 0.00566 -0.03064 107 2S 0.27988 -0.05191 -0.16537 0.07751 -0.08250 108 3PX -0.03943 -0.22759 0.05101 0.09176 0.02339 109 3PY -0.17814 0.15119 -0.11024 -0.07718 -0.00234 110 3PZ 0.07392 -0.07268 0.16576 -0.08807 0.06576 111 15 H 1S -0.05009 -0.12299 -0.05969 -0.00370 -0.03046 112 2S -0.28080 -0.05372 -0.16852 -0.07131 -0.08221 113 3PX 0.04059 -0.22805 0.04812 -0.09364 0.02452 114 3PY 0.17611 0.15220 -0.10675 0.08160 -0.00269 115 3PZ 0.07174 0.07330 -0.16967 -0.08146 -0.06518 116 16 O 1S 0.00007 -0.01563 0.00734 -0.00005 0.01960 117 2S 0.00007 -0.04542 0.24304 -0.00379 0.19672 118 2PX -0.00030 0.01149 -0.02803 0.00040 -0.02306 119 2PY 0.00019 -0.04211 0.05303 -0.00087 0.04233 120 2PZ -0.02485 -0.00002 -0.00003 -0.00455 0.00004 121 3S -0.00083 0.20026 -0.79492 0.01209 -0.71829 122 3PX 0.00016 -0.03638 -0.22266 0.00315 -0.20094 123 3PY -0.00139 0.32521 -0.35652 0.00663 -0.20248 124 3PZ 0.08417 0.00053 -0.00296 -0.12398 0.00060 125 4XX 0.00148 -0.17490 -0.07384 0.00135 -0.07695 126 4YY -0.00107 0.26272 -0.07393 0.00255 0.07726 127 4ZZ -0.00004 -0.18324 0.16506 -0.00336 0.15210 128 4XY -0.00001 -0.06673 -0.10032 0.00104 -0.15157 129 4XZ 0.35292 -0.00028 0.00546 0.18436 -0.00001 130 4YZ 0.05608 0.00092 -0.00477 -0.20404 0.00098 131 17 H 1S 0.00037 -0.11021 0.11120 -0.00208 0.03551 132 2S -0.00015 0.09337 -0.02149 0.00038 -0.00297 133 3PX 0.00095 -0.12568 -0.01371 0.00002 -0.08687 134 3PY 0.00101 -0.22371 0.08468 -0.00230 -0.03822 135 3PZ 0.30667 -0.00063 0.00906 0.35979 -0.00102 136 18 N 1S -0.00001 0.00138 -0.00606 0.00015 0.00625 137 2S 0.00056 -0.00882 -0.01231 0.00084 0.04716 138 2PX -0.00046 0.07730 0.05156 -0.00098 0.03551 139 2PY -0.00009 -0.02510 -0.00084 -0.00002 -0.00190 140 2PZ -0.08000 -0.00042 0.00106 0.04078 -0.00013 141 3S -0.00072 -0.07137 0.25535 -0.00864 -0.49573 142 3PX -0.00076 0.55803 0.48758 -0.00807 0.39679 143 3PY -0.00131 -0.24162 -0.21981 0.00188 -0.35502 144 3PZ -0.63611 -0.00339 0.01278 0.55647 -0.00221 145 4XX 0.00042 -0.26220 -0.15375 0.00143 -0.12410 146 4YY -0.00047 0.16319 -0.09359 0.00176 0.06090 147 4ZZ -0.00036 0.11164 0.10655 0.00038 0.24553 148 4XY -0.00136 0.45975 0.35370 -0.00660 0.26572 149 4XZ 0.13870 0.00005 -0.00443 -0.17114 0.00009 150 4YZ 0.56986 0.00304 -0.00766 -0.33704 0.00181 121 122 123 124 125 V V V V V Eigenvalues -- 2.49892 2.50756 2.54053 2.63347 2.67347 1 1 C 1S -0.00310 0.03595 0.01909 0.02156 0.00393 2 2S -0.29065 0.21674 -0.11020 -0.04459 -0.03227 3 2PX 0.00995 0.02345 0.04224 -0.02022 -0.01368 4 2PY -0.01912 0.02196 -0.01300 -0.06015 -0.02734 5 2PZ -0.02481 -0.10467 -0.07518 -0.04016 0.00474 6 3S 0.34400 -1.01776 -0.36285 -0.46459 -0.07366 7 3PX -0.08179 -0.16931 0.02199 -0.52949 0.20959 8 3PY 0.05671 -0.50437 -0.00505 0.07533 0.49452 9 3PZ 0.40762 -0.22829 -0.05746 -0.23836 -0.36471 10 4XX 0.11496 -0.03050 -0.04560 0.17633 0.30049 11 4YY -0.00507 0.01547 0.25118 -0.09941 -0.36013 12 4ZZ 0.03002 -0.05720 -0.14383 -0.06267 0.06682 13 4XY -0.02145 -0.08393 0.00628 -0.13285 0.06028 14 4XZ 0.00482 0.08703 0.02248 0.17826 -0.11368 15 4YZ -0.12930 -0.19479 -0.17374 -0.08822 0.05929 16 2 H 1S -0.06599 0.04692 0.01572 -0.00086 0.04201 17 2S -0.05563 -0.10967 0.06053 -0.18908 0.27399 18 3PX 0.06445 0.02993 -0.00015 0.16087 0.23494 19 3PY -0.10679 0.07609 0.13423 -0.23985 -0.26855 20 3PZ -0.21525 -0.01995 -0.14035 0.14198 0.04977 21 3 H 1S -0.02993 0.08180 -0.01142 0.00493 -0.04555 22 2S 0.13916 0.20253 0.05989 -0.04659 -0.32146 23 3PX 0.05389 0.16350 0.00237 0.32928 -0.15761 24 3PY -0.13777 0.09361 -0.12733 -0.03973 0.12268 25 3PZ -0.07425 0.08929 -0.08469 0.04242 0.07271 26 4 H 1S -0.05904 0.05912 0.00561 0.05360 0.01158 27 2S 0.02624 0.08424 0.04057 0.39985 0.08259 28 3PX -0.00940 0.06217 0.04098 -0.08771 -0.26917 29 3PY -0.05072 0.20601 0.09399 0.05295 -0.34972 30 3PZ -0.21203 -0.08143 -0.12705 -0.09936 0.19516 31 5 C 1S 0.00347 0.03583 0.01930 -0.02151 -0.00381 32 2S 0.29002 0.21509 -0.11185 0.04406 0.03224 33 2PX -0.00941 0.02358 0.04229 0.02057 0.01397 34 2PY 0.01910 0.02231 -0.01349 0.06001 0.02734 35 2PZ -0.02343 0.10461 0.07578 -0.04010 0.00487 36 3S -0.35237 -1.01357 -0.36587 0.46407 0.07150 37 3PX 0.08122 -0.16945 0.01996 0.52899 -0.20903 38 3PY -0.05616 -0.50354 -0.00486 -0.07575 -0.49615 39 3PZ 0.40894 0.22641 0.05716 -0.23789 -0.36292 40 4XX -0.11460 -0.03059 -0.04366 -0.17637 -0.30031 41 4YY 0.00704 0.01652 0.25148 0.09981 0.36042 42 4ZZ -0.03222 -0.05728 -0.14508 0.06270 -0.06692 43 4XY 0.02107 -0.08408 0.00565 0.13305 -0.06054 44 4XZ 0.00350 -0.08692 -0.02260 0.17748 -0.11428 45 4YZ -0.12574 0.19468 0.17429 -0.08827 0.05828 46 6 H 1S 0.05921 0.05871 0.00548 -0.05367 -0.01169 47 2S -0.02464 0.08367 0.04241 -0.39939 -0.08273 48 3PX 0.00940 0.06265 0.04046 0.08800 0.26935 49 3PY 0.05140 0.20602 0.09410 -0.05291 0.35008 50 3PZ -0.20919 0.08210 0.12787 -0.09906 0.19459 51 7 H 1S 0.02998 0.08158 -0.01148 -0.00491 0.04581 52 2S -0.13816 0.20335 0.06073 0.04636 0.32163 53 3PX -0.05233 0.16357 0.00349 -0.32877 0.15790 54 3PY 0.13570 0.09307 -0.12830 0.03963 -0.12239 55 3PZ -0.07322 -0.08913 0.08516 0.04261 0.07276 56 8 H 1S 0.06610 0.04641 0.01556 0.00090 -0.04171 57 2S 0.05701 -0.11014 0.05997 0.18908 -0.27380 58 3PX -0.06328 0.02986 0.00110 -0.16069 -0.23465 59 3PY 0.10742 0.07593 0.13306 0.24052 0.26894 60 3PZ -0.21373 0.02084 0.14093 0.14124 0.04889 61 9 C 1S -0.00034 -0.06260 -0.02989 -0.00006 -0.00007 62 2S 0.00162 -0.38282 0.26619 0.00034 -0.00020 63 2PX -0.00115 -0.07888 -0.13820 -0.00016 -0.00005 64 2PY -0.00044 -0.06812 -0.01454 0.00003 -0.00005 65 2PZ 0.03071 0.00010 -0.00038 0.09562 -0.01841 66 3S 0.00630 1.74756 0.50881 0.00114 0.00199 67 3PX 0.00118 -0.42278 0.06692 -0.00013 -0.00129 68 3PY -0.00115 -0.59222 -0.08628 -0.00069 0.00100 69 3PZ 0.27882 -0.00021 -0.00032 -0.27697 0.61696 70 4XX 0.00126 0.18992 0.04428 -0.00010 -0.00016 71 4YY -0.00080 -0.12323 -0.02016 0.00050 0.00023 72 4ZZ -0.00111 0.05920 -0.15979 -0.00059 -0.00009 73 4XY 0.00412 0.39977 0.30292 -0.00001 0.00051 74 4XZ -0.03197 -0.00068 -0.00002 -0.22526 0.38490 75 4YZ -0.08241 0.00065 -0.00010 0.07327 -0.12785 76 10 H 1S 0.01971 -0.10338 -0.01547 -0.01951 0.04142 77 2S 0.14705 -0.04957 -0.03611 -0.09794 0.29090 78 3PX -0.01429 -0.14598 -0.23566 -0.11965 0.24957 79 3PY -0.08626 0.23311 -0.04096 0.02475 -0.11000 80 3PZ -0.00376 0.06378 -0.12175 0.08807 -0.05321 81 11 H 1S -0.01980 -0.10330 -0.01542 0.01936 -0.04188 82 2S -0.14814 -0.04855 -0.03540 0.09792 -0.29145 83 3PX 0.00824 -0.14584 -0.23586 0.11932 -0.24927 84 3PY 0.08666 0.23239 -0.04109 -0.02484 0.10921 85 3PZ -0.00264 -0.06418 0.12134 0.08867 -0.05265 86 12 H 1S 0.00011 -0.09295 0.02923 -0.00002 -0.00007 87 2S -0.00266 -0.28349 -0.19518 -0.00031 0.00039 88 3PX -0.00054 0.07840 -0.04901 0.00018 0.00025 89 3PY -0.00226 -0.08452 -0.12548 0.00031 -0.00040 90 3PZ -0.12496 0.00076 0.00022 0.23342 -0.47056 91 13 C 1S -0.00020 -0.00671 -0.05670 -0.00007 -0.00013 92 2S -0.00147 -0.28329 0.19828 0.00070 0.00061 93 2PX 0.00030 0.10263 -0.18076 -0.00074 -0.00098 94 2PY -0.00025 0.04299 -0.03378 -0.00052 -0.00075 95 2PZ -0.16680 0.00048 0.00112 -0.02637 -0.00262 96 3S 0.00807 0.73313 1.43402 0.00162 0.00384 97 3PX 0.00213 -0.48734 0.18150 -0.00030 -0.00176 98 3PY -0.00082 -0.60057 0.12849 0.00132 -0.00184 99 3PZ 0.07251 0.00049 -0.00070 0.86235 0.26587 100 4XX 0.00058 -0.10668 0.27306 0.00017 0.00042 101 4YY 0.00010 0.07149 0.04953 0.00084 0.00004 102 4ZZ -0.00048 0.13855 -0.40856 -0.00128 -0.00053 103 4XY -0.00056 -0.32363 0.10719 0.00045 0.00118 104 4XZ 0.22633 -0.00044 -0.00035 -0.57207 -0.08803 105 4YZ 0.06969 -0.00006 -0.00111 -0.05292 -0.03153 106 14 H 1S -0.03830 -0.02460 -0.07426 -0.10296 -0.02631 107 2S 0.10383 0.07910 -0.30525 -0.33469 -0.11734 108 3PX -0.15056 0.37851 -0.03959 0.37271 0.05518 109 3PY -0.14996 0.13693 -0.17079 0.09455 0.03876 110 3PZ -0.07852 -0.12189 0.34979 -0.04812 -0.01004 111 15 H 1S 0.03734 -0.02468 -0.07467 0.10288 0.02622 112 2S -0.10548 0.07972 -0.30402 0.33390 0.11728 113 3PX 0.15127 0.37724 -0.03960 -0.37337 -0.05501 114 3PY 0.14958 0.13627 -0.17354 -0.09620 -0.03815 115 3PZ -0.07945 0.12234 -0.34841 -0.04932 -0.00981 116 16 O 1S 0.00008 0.01609 0.02062 0.00004 0.00012 117 2S 0.00118 0.30843 0.27509 0.00079 0.00159 118 2PX -0.00035 -0.02152 -0.01648 -0.00014 0.00022 119 2PY 0.00035 0.12037 0.01738 0.00003 -0.00008 120 2PZ 0.00423 0.00006 -0.00002 0.03817 0.02116 121 3S -0.00297 -0.96278 -0.77875 -0.00186 -0.00564 122 3PX -0.00161 -0.15703 -0.42107 -0.00134 -0.00236 123 3PY -0.00035 -0.16659 -0.47245 -0.00115 -0.00190 124 3PZ -0.18365 0.00099 0.00138 -0.36626 -0.10343 125 4XX 0.00177 -0.05289 0.17455 -0.00035 -0.00101 126 4YY 0.00040 0.24951 -0.41699 -0.00063 0.00003 127 4ZZ -0.00103 0.06104 0.31760 0.00101 0.00119 128 4XY -0.00009 0.14642 -0.10631 -0.00111 -0.00154 129 4XZ 0.68049 -0.00286 -0.00333 -0.14762 -0.07020 130 4YZ -0.21595 0.00113 0.00128 -0.39716 -0.07437 131 17 H 1S 0.00023 0.14652 0.03382 0.00014 0.00032 132 2S -0.00047 -0.14435 -0.00372 -0.00023 -0.00018 133 3PX 0.00046 -0.25336 0.22688 0.00024 0.00018 134 3PY 0.00071 -0.05795 0.46027 0.00047 -0.00041 135 3PZ 0.79904 -0.00358 -0.00426 0.19289 0.01432 136 18 N 1S 0.00002 -0.00079 0.00604 -0.00001 0.00000 137 2S 0.00106 -0.03394 0.07233 0.00002 -0.00010 138 2PX -0.00021 -0.00676 0.03180 0.00003 0.00009 139 2PY -0.00013 -0.06027 0.03814 0.00017 0.00019 140 2PZ 0.03744 -0.00009 -0.00017 0.01637 0.01020 141 3S -0.00308 0.11217 -0.32518 -0.00020 -0.00033 142 3PX -0.00072 -0.33073 -0.13187 -0.00084 -0.00068 143 3PY -0.00701 -0.86939 -0.86700 -0.00153 -0.00149 144 3PZ -0.02036 0.00022 0.00329 -0.50221 -0.12385 145 4XX -0.00384 -0.55544 -0.26366 -0.00030 -0.00021 146 4YY 0.00029 0.07109 -0.02494 0.00075 0.00004 147 4ZZ 0.00296 0.44235 0.27522 -0.00054 0.00025 148 4XY -0.00170 -0.29490 -0.05639 -0.00061 -0.00004 149 4XZ -0.08250 0.00034 0.00091 -0.17793 0.01141 150 4YZ -0.04767 0.00132 -0.00077 0.28374 0.04847 126 127 128 129 130 V V V V V Eigenvalues -- 2.68966 2.70133 2.71339 2.74385 2.74596 1 1 C 1S -0.03310 -0.00044 -0.01292 -0.01497 -0.04341 2 2S -0.02986 0.01717 0.06925 0.13742 0.24518 3 2PX -0.07521 -0.03165 0.07064 -0.01557 -0.01555 4 2PY -0.00140 0.04342 0.03426 0.03226 0.09498 5 2PZ 0.05409 -0.02797 0.02857 0.02625 0.06962 6 3S 0.65775 -0.00743 0.21069 0.16284 0.59199 7 3PX -0.31100 0.30827 -0.16063 -0.15904 -0.07616 8 3PY 0.24856 -0.00145 0.13435 -0.11927 0.25141 9 3PZ 0.16061 0.00334 -0.04164 0.08906 -0.01117 10 4XX -0.05842 -0.11935 0.00707 -0.30684 0.02253 11 4YY 0.01584 0.23301 -0.11932 0.46234 -0.32407 12 4ZZ -0.03711 -0.14574 0.08125 -0.19367 0.19461 13 4XY -0.00777 0.08242 -0.03566 -0.04524 -0.01656 14 4XZ -0.10734 -0.32208 0.51912 0.28092 -0.11627 15 4YZ 0.05715 -0.02517 0.08509 0.06272 0.17961 16 2 H 1S -0.08913 0.01021 -0.01597 -0.02154 -0.02032 17 2S -0.12430 0.17029 -0.01692 -0.16632 -0.09094 18 3PX -0.06516 -0.07773 0.09371 -0.23607 0.03386 19 3PY -0.08719 0.17749 -0.07198 0.19006 -0.24526 20 3PZ -0.00106 -0.19777 0.35173 0.17295 0.01195 21 3 H 1S -0.07658 0.00003 -0.01985 0.01228 -0.05280 22 2S -0.07322 -0.02940 -0.11386 0.00327 -0.23797 23 3PX 0.02517 -0.31611 0.35153 0.23340 -0.03551 24 3PY -0.04886 -0.08872 0.09853 -0.16113 0.26458 25 3PZ -0.07534 -0.12514 0.00776 -0.19392 -0.02354 26 4 H 1S 0.02404 -0.00350 0.01387 -0.01128 -0.02063 27 2S 0.11724 -0.13669 0.02596 0.01713 0.01436 28 3PX -0.01128 -0.00062 0.03841 0.22428 -0.04343 29 3PY 0.04853 0.07159 -0.09801 0.27151 -0.19656 30 3PZ 0.03054 0.18442 -0.26127 -0.16514 0.12746 31 5 C 1S -0.03309 -0.00038 0.01300 -0.01522 0.04323 32 2S -0.03033 0.01676 -0.06886 0.13894 -0.24312 33 2PX -0.07520 -0.03180 -0.07042 -0.01575 0.01567 34 2PY -0.00150 0.04335 -0.03431 0.03276 -0.09472 35 2PZ -0.05397 0.02800 0.02859 -0.02675 0.06917 36 3S 0.65836 -0.00820 -0.21260 0.16604 -0.59064 37 3PX -0.31139 0.30900 0.16084 -0.15961 0.07638 38 3PY 0.24621 -0.00257 -0.13543 -0.11772 -0.25345 39 3PZ -0.16311 -0.00396 -0.04099 -0.08832 -0.01178 40 4XX -0.05935 -0.11960 -0.00644 -0.30664 -0.02519 41 4YY 0.01721 0.23402 0.11851 0.45998 0.32806 42 4ZZ -0.03723 -0.14632 -0.08096 -0.19224 -0.19656 43 4XY -0.00765 0.08342 0.03682 -0.04587 0.01617 44 4XZ 0.10846 0.32347 0.51797 -0.27991 -0.11682 45 4YZ -0.05689 0.02449 0.08450 -0.06557 0.17746 46 6 H 1S 0.02382 -0.00358 -0.01391 -0.01134 0.02037 47 2S 0.11683 -0.13712 -0.02617 0.01744 -0.01571 48 3PX -0.01032 -0.00045 -0.03843 0.22385 0.04590 49 3PY 0.04984 0.07179 0.09684 0.27065 0.19852 50 3PZ -0.03065 -0.18521 -0.26093 0.16351 0.12735 51 7 H 1S -0.07639 0.00016 0.02008 0.01196 0.05303 52 2S -0.07180 -0.02856 0.11443 0.00168 0.23885 53 3PX 0.02483 -0.31726 -0.35090 0.23306 0.03582 54 3PY -0.04945 -0.08898 -0.09791 -0.15907 -0.26579 55 3PZ 0.07586 0.12548 0.00721 0.19437 -0.02188 56 8 H 1S -0.08934 0.01023 0.01621 -0.02160 0.02029 57 2S -0.12524 0.17034 0.01670 -0.16686 0.08962 58 3PX -0.06621 -0.07826 -0.09327 -0.23574 -0.03606 59 3PY -0.08598 0.17875 0.07239 0.18802 0.24697 60 3PZ 0.00254 0.19863 0.35114 -0.17343 0.01132 61 9 C 1S 0.04314 -0.00395 -0.00004 0.04059 0.00009 62 2S 0.10677 0.04023 -0.00037 -0.29064 -0.00103 63 2PX 0.02382 0.01917 -0.00005 0.10892 0.00034 64 2PY 0.02421 -0.06417 -0.00001 0.02360 0.00002 65 2PZ -0.00017 -0.00006 -0.09295 0.00004 -0.03390 66 3S -1.14382 0.00071 0.00153 -0.42734 -0.00042 67 3PX 0.76837 -0.19125 -0.00077 0.16865 0.00036 68 3PY -0.18483 0.29809 -0.00045 -0.12123 -0.00113 69 3PZ 0.00104 -0.00062 -0.19237 0.00085 -0.23346 70 4XX 0.05793 -0.14433 0.00029 -0.11482 0.00051 71 4YY -0.30238 0.44863 -0.00060 0.13419 -0.00128 72 4ZZ 0.25429 -0.30615 0.00036 0.10426 0.00113 73 4XY 0.00315 -0.02923 0.00031 -0.15744 -0.00107 74 4XZ 0.00093 0.00026 0.21929 0.00200 -0.58392 75 4YZ 0.00069 -0.00110 0.03410 -0.00008 0.00372 76 10 H 1S 0.13989 -0.00508 -0.00995 0.03159 -0.01884 77 2S 0.18159 -0.10539 -0.15825 0.16990 -0.10884 78 3PX -0.09683 0.07617 0.10453 0.01237 -0.36118 79 3PY 0.20311 -0.28778 0.09286 -0.07153 0.03505 80 3PZ 0.27249 -0.19979 -0.05988 0.14139 -0.00765 81 11 H 1S 0.13979 -0.00508 0.00957 0.03150 0.01883 82 2S 0.18106 -0.10495 0.15807 0.16926 0.11006 83 3PX -0.09791 0.07596 -0.10448 0.01019 0.36102 84 3PY 0.20248 -0.28751 -0.09229 -0.07172 -0.03375 85 3PZ -0.27333 0.20036 -0.05986 -0.14120 -0.00954 86 12 H 1S 0.02835 0.03782 -0.00009 0.00113 -0.00006 87 2S -0.25099 0.13007 0.00018 -0.04878 -0.00036 88 3PX -0.13505 0.16870 -0.00023 0.01991 -0.00040 89 3PY -0.12721 0.15993 -0.00023 0.12198 0.00013 90 3PZ -0.00067 -0.00022 -0.04322 -0.00143 0.41739 91 13 C 1S 0.06550 0.02497 -0.00014 -0.00126 -0.00001 92 2S -0.15571 -0.25470 0.00033 -0.03882 -0.00067 93 2PX 0.46376 0.19383 -0.00082 -0.05951 -0.00098 94 2PY 0.35024 0.15860 -0.00047 -0.11039 -0.00047 95 2PZ 0.00005 -0.00013 -0.00168 0.00029 -0.09988 96 3S -2.21334 -0.42788 0.00433 0.03981 0.00223 97 3PX 0.98340 -0.04682 -0.00139 0.03869 -0.00098 98 3PY 1.38690 -0.20154 -0.00208 -0.17827 -0.00223 99 3PZ -0.00012 0.00087 0.07445 -0.00002 -0.11920 100 4XX -0.24077 -0.13802 0.00066 -0.01043 0.00072 101 4YY 0.05626 -0.00529 -0.00096 0.02528 -0.00128 102 4ZZ 0.15626 0.21640 0.00030 -0.01047 0.00083 103 4XY -0.56811 -0.39044 0.00153 0.01918 0.00119 104 4XZ 0.00050 0.00073 0.40049 -0.00016 0.16537 105 4YZ -0.00025 -0.00001 -0.08135 0.00011 -0.04391 106 14 H 1S 0.02697 0.01650 0.02168 0.00963 0.01595 107 2S -0.03215 0.16019 -0.08691 0.08408 0.10065 108 3PX -0.10384 0.15250 -0.22307 -0.02044 -0.12253 109 3PY -0.28547 0.06459 0.04768 0.01190 -0.05323 110 3PZ 0.14630 -0.12101 -0.00513 -0.10324 -0.07660 111 15 H 1S 0.02710 0.01656 -0.02195 0.00955 -0.01599 112 2S -0.03048 0.16087 0.08659 0.08406 -0.09984 113 3PX -0.10377 0.15290 0.22317 -0.02080 0.12244 114 3PY -0.28663 0.06454 -0.04605 0.01213 0.05475 115 3PZ -0.14546 0.12084 -0.00446 0.10356 -0.07474 116 16 O 1S -0.05772 -0.02513 0.00012 -0.02935 -0.00004 117 2S -0.85835 -0.08637 0.00133 0.08008 0.00102 118 2PX -0.13451 -0.04964 0.00047 0.08246 0.00057 119 2PY 0.04709 0.07439 -0.00021 -0.05212 -0.00031 120 2PZ 0.00024 0.00010 -0.01286 -0.00012 0.00379 121 3S 3.08465 0.45604 -0.00537 0.02765 -0.00322 122 3PX 1.26816 0.29947 -0.00203 -0.12083 -0.00131 123 3PY 0.94309 0.19658 -0.00175 0.02220 -0.00139 124 3PZ -0.00102 -0.00027 0.09606 0.00006 0.04790 125 4XX 0.47830 0.20506 -0.00067 -0.23282 -0.00054 126 4YY -0.05960 -0.00679 -0.00009 -0.02317 -0.00079 127 4ZZ -0.51039 -0.23498 0.00087 -0.07817 0.00008 128 4XY 0.70167 0.32982 -0.00098 -0.05321 -0.00037 129 4XZ -0.00130 -0.00042 0.04385 0.00030 0.04755 130 4YZ -0.00056 -0.00022 0.13373 -0.00011 0.07745 131 17 H 1S -0.17914 -0.00078 0.00043 0.04472 0.00066 132 2S 0.13757 -0.04172 0.00000 -0.02313 0.00005 133 3PX -0.08024 -0.09007 0.00060 0.05624 0.00112 134 3PY 0.22607 0.12649 -0.00042 -0.12033 -0.00013 135 3PZ 0.00013 0.00012 -0.07826 0.00005 -0.01724 136 18 N 1S -0.00393 0.00388 0.00002 0.00414 0.00004 137 2S 0.03258 0.02039 0.00001 -0.03310 0.00014 138 2PX -0.06046 0.00169 0.00009 0.00234 0.00011 139 2PY -0.08568 -0.03599 0.00011 -0.02078 -0.00015 140 2PZ 0.00009 0.00001 -0.01529 0.00013 -0.03583 141 3S 0.28685 -0.01627 -0.00080 -0.02496 -0.00125 142 3PX 0.34033 0.04652 -0.00023 0.23099 0.00007 143 3PY 0.77079 0.00799 -0.00067 0.33133 0.00222 144 3PZ -0.00120 0.00047 0.25808 -0.00211 0.63426 145 4XX 0.14084 -0.22133 0.00035 0.16529 0.00187 146 4YY 0.02964 0.28700 -0.00101 0.30138 -0.00105 147 4ZZ -0.23462 -0.07498 0.00083 -0.41704 -0.00059 148 4XY 0.03670 -0.09905 0.00073 0.29085 0.00012 149 4XZ 0.00060 0.00066 0.42491 0.00011 -0.13554 150 4YZ -0.00044 -0.00091 -0.16555 0.00068 -0.58569 131 132 133 134 135 V V V V V Eigenvalues -- 2.75412 2.83446 2.98216 3.04605 3.05589 1 1 C 1S 0.01171 -0.00004 -0.07038 0.03626 -0.08071 2 2S -0.18165 0.11331 0.52162 -0.30467 0.63164 3 2PX -0.05826 -0.09038 -0.02821 -0.15582 0.02253 4 2PY 0.01317 0.02161 -0.09542 0.02266 -0.24924 5 2PZ -0.07474 0.03106 -0.19677 0.17108 -0.22904 6 3S -0.05127 -0.09814 0.50142 -0.21541 0.53086 7 3PX -0.25831 0.00392 -0.02907 -0.07761 0.01843 8 3PY 0.19247 -0.12517 -0.06340 0.11145 -0.24433 9 3PZ -0.09999 0.01797 -0.10267 0.17739 -0.35001 10 4XX 0.14689 -0.00023 0.07218 -0.05038 0.19916 11 4YY -0.14226 -0.13615 -0.07449 0.07518 -0.06899 12 4ZZ 0.04098 0.05242 -0.18930 0.09500 -0.41013 13 4XY -0.01005 0.06343 0.02239 0.13705 -0.01542 14 4XZ 0.25563 0.12656 0.02093 0.04910 0.02168 15 4YZ -0.05145 -0.00828 -0.27235 0.24254 -0.39676 16 2 H 1S -0.02186 0.00013 -0.18489 0.00925 -0.21584 17 2S 0.00293 -0.08945 -0.20035 0.04453 -0.34911 18 3PX 0.13544 -0.01285 -0.33004 0.03341 -0.43386 19 3PY -0.13237 -0.07615 -0.24612 0.04137 -0.29559 20 3PZ 0.20507 0.06127 0.01505 0.03860 -0.00279 21 3 H 1S -0.02659 0.01887 -0.21366 0.13815 -0.19938 22 2S -0.11644 0.09720 -0.18887 0.19516 -0.28397 23 3PX 0.22897 0.06174 0.01603 0.04162 0.00253 24 3PY 0.05580 0.04892 0.26276 -0.20747 0.23261 25 3PZ 0.00916 0.08178 -0.36228 0.25121 -0.36407 26 4 H 1S 0.04060 0.03903 -0.16935 0.15999 -0.24939 27 2S 0.25643 -0.03998 -0.13930 0.21095 -0.35118 28 3PX -0.19926 -0.08337 0.29456 -0.27546 0.47416 29 3PY -0.01359 -0.00896 -0.20168 0.20823 -0.29725 30 3PZ -0.15265 -0.12513 -0.00482 -0.04880 0.00718 31 5 C 1S 0.01200 -0.00013 -0.07040 0.03637 0.08060 32 2S -0.18350 0.11396 0.52171 -0.30556 -0.63068 33 2PX -0.05821 -0.09023 -0.02821 -0.15584 -0.02236 34 2PY 0.01270 0.02170 -0.09497 0.02264 0.24860 35 2PZ 0.07521 -0.03124 0.19703 -0.17139 -0.22913 36 3S -0.05487 -0.09732 0.50157 -0.21614 -0.53020 37 3PX -0.25800 0.00419 -0.02910 -0.07760 -0.01823 38 3PY 0.19142 -0.12506 -0.06312 0.11129 0.24312 39 3PZ 0.09944 -0.01762 0.10287 -0.17816 -0.35005 40 4XX 0.14700 -0.00049 0.07219 -0.05063 -0.19899 41 4YY -0.14008 -0.13650 -0.07337 0.07423 0.06704 42 4ZZ 0.03960 0.05263 -0.19050 0.09662 0.41151 43 4XY -0.01062 0.06307 0.02235 0.13692 0.01536 44 4XZ -0.25582 -0.12706 -0.02096 -0.04945 0.02161 45 4YZ 0.05316 0.00860 0.27209 -0.24298 -0.39508 46 6 H 1S 0.04070 0.03895 -0.16937 0.16031 0.24903 47 2S 0.25660 -0.04035 -0.13933 0.21139 0.35066 48 3PX -0.19914 -0.08317 0.29458 -0.27604 -0.47351 49 3PY -0.01204 -0.00896 -0.20175 0.20880 0.29684 50 3PZ 0.15322 0.12525 0.00529 0.04835 0.00647 51 7 H 1S -0.02627 0.01875 -0.21371 0.13840 0.19897 52 2S -0.11506 0.09692 -0.18895 0.19556 0.28339 53 3PX 0.22900 0.06185 0.01611 0.04158 -0.00263 54 3PY 0.05404 0.04909 0.26367 -0.20837 -0.23285 55 3PZ -0.00944 -0.08178 0.36172 -0.25115 -0.36278 56 8 H 1S -0.02181 0.00023 -0.18494 0.00958 0.21569 57 2S 0.00344 -0.08937 -0.20037 0.04499 0.34879 58 3PX 0.13530 -0.01294 -0.33015 0.03403 0.43358 59 3PY -0.13161 -0.07625 -0.24614 0.04171 0.29517 60 3PZ -0.20439 -0.06139 -0.01444 -0.03871 -0.00351 61 9 C 1S 0.02075 0.03574 -0.05773 -0.09296 0.00006 62 2S -0.00421 -0.22916 0.47430 0.77676 -0.00052 63 2PX 0.00117 -0.00799 0.21143 0.30003 -0.00038 64 2PY 0.03313 0.06915 0.15742 0.24724 0.00023 65 2PZ -0.00022 0.00004 -0.00019 -0.00017 0.18049 66 3S -0.45434 -0.42606 0.29655 0.55185 -0.00030 67 3PX 0.10663 -0.05798 0.17366 0.47395 -0.00047 68 3PY 0.15486 0.15452 0.09200 0.29494 0.00002 69 3PZ -0.00105 -0.00006 -0.00010 -0.00029 0.08721 70 4XX -0.24348 0.00093 -0.20948 -0.40103 0.00010 71 4YY 0.50674 0.02630 -0.01632 -0.16589 0.00050 72 4ZZ -0.23215 0.08374 0.12681 0.20069 -0.00041 73 4XY -0.07475 -0.04870 -0.29835 -0.50378 0.00055 74 4XZ -0.00150 0.00018 0.00036 0.00065 0.06081 75 4YZ -0.00109 0.00012 0.00019 0.00064 0.17416 76 10 H 1S 0.04649 0.02657 -0.18273 -0.24516 0.08821 77 2S -0.00695 0.04274 -0.16058 -0.38229 0.10340 78 3PX 0.03436 0.03885 -0.00194 -0.01824 0.05202 79 3PY -0.26687 -0.07894 0.22615 0.34659 -0.10029 80 3PZ -0.15096 0.05534 -0.34200 -0.47228 0.14224 81 11 H 1S 0.04662 0.02651 -0.18273 -0.24529 -0.08802 82 2S -0.00603 0.04249 -0.16059 -0.38242 -0.10303 83 3PX 0.03636 0.03869 -0.00198 -0.01840 -0.05200 84 3PY -0.26684 -0.07891 0.22703 0.34797 0.10027 85 3PZ 0.15150 -0.05494 0.34141 0.47158 0.14155 86 12 H 1S 0.03085 0.07135 -0.20078 -0.24864 0.00033 87 2S 0.08895 0.18592 -0.17209 -0.40782 0.00046 88 3PX 0.09076 -0.12752 0.36426 0.47396 -0.00055 89 3PY 0.26935 0.14336 -0.20492 -0.31779 0.00032 90 3PZ 0.00088 -0.00031 0.00030 0.00041 -0.05105 91 13 C 1S -0.00549 -0.06227 -0.03467 0.03256 0.00003 92 2S 0.18371 0.00969 0.22534 -0.20143 -0.00024 93 2PX 0.32007 0.16210 0.07070 0.03163 -0.00013 94 2PY 0.04107 0.23244 0.19649 -0.15163 -0.00018 95 2PZ -0.00026 0.00013 -0.00028 0.00039 0.13983 96 3S -0.51876 1.34152 0.21784 -0.45809 0.00013 97 3PX 0.44889 0.20547 0.09453 0.26997 -0.00022 98 3PY 0.50642 -0.43968 0.10865 -0.00363 -0.00025 99 3PZ -0.00120 0.00163 -0.00019 0.00037 0.18123 100 4XX -0.20324 0.18331 -0.26639 0.27080 0.00046 101 4YY 0.27723 -0.66401 -0.01721 -0.06944 0.00031 102 4ZZ -0.17725 0.35783 0.18885 -0.10765 -0.00059 103 4XY -0.39154 -0.40479 -0.08029 -0.13754 0.00002 104 4XZ 0.00151 -0.00084 -0.00001 0.00014 -0.03910 105 4YZ -0.00079 0.00125 0.00017 0.00011 0.15078 106 14 H 1S -0.00086 -0.14565 -0.16627 0.12143 -0.08262 107 2S -0.08738 -0.15381 -0.09712 0.17611 -0.13905 108 3PX -0.00227 0.08155 0.02060 -0.02927 0.04115 109 3PY -0.18862 0.46604 0.16441 -0.11878 0.09718 110 3PZ 0.20952 0.00196 0.24389 -0.23376 0.11594 111 15 H 1S -0.00110 -0.14525 -0.16639 0.12167 0.08299 112 2S -0.08812 -0.15267 -0.09723 0.17660 0.13946 113 3PX -0.00084 0.08034 0.02072 -0.02947 -0.04120 114 3PY -0.18880 0.46555 0.16402 -0.11858 -0.09729 115 3PZ -0.20949 -0.00262 -0.24439 0.23435 0.11675 116 16 O 1S -0.01597 -0.03334 0.01547 -0.02819 -0.00005 117 2S -0.27873 0.18540 -0.05226 -0.08178 0.00024 118 2PX -0.08316 0.09456 0.04384 -0.01405 -0.00023 119 2PY 0.05779 0.07098 0.03212 -0.02109 0.00012 120 2PZ 0.00013 -0.00005 -0.00007 0.00005 0.02215 121 3S 1.10160 -0.32086 -0.02111 0.51760 0.00006 122 3PX 0.37772 0.13134 0.11942 0.14460 -0.00046 123 3PY 0.46618 -0.35254 -0.00230 0.11923 -0.00024 124 3PZ 0.00028 -0.00087 -0.00009 -0.00023 -0.09420 125 4XX 0.04087 0.43040 0.03107 0.05026 0.00001 126 4YY 0.21077 -0.52896 0.13125 -0.16868 -0.00021 127 4ZZ -0.15206 -0.17913 0.02562 -0.11618 -0.00021 128 4XY 0.14292 0.35119 0.06690 0.07024 -0.00043 129 4XZ -0.00039 0.00008 0.00016 -0.00013 -0.00968 130 4YZ 0.00072 -0.00139 -0.00017 -0.00007 -0.00470 131 17 H 1S -0.15491 0.17878 0.03894 -0.01784 -0.00029 132 2S -0.00458 0.12823 0.07225 0.02240 -0.00028 133 3PX -0.25842 0.37309 0.03432 0.04160 -0.00040 134 3PY -0.04646 0.40902 -0.05480 0.08358 0.00025 135 3PZ -0.00021 0.00058 0.00005 0.00000 0.02660 136 18 N 1S -0.00763 0.01378 -0.04087 0.00388 -0.00001 137 2S -0.05465 0.15931 0.16912 0.01548 0.00004 138 2PX -0.04807 -0.04106 0.01493 0.08860 -0.00003 139 2PY 0.00307 -0.03156 -0.02925 0.07737 -0.00024 140 2PZ -0.00014 0.00008 0.00005 -0.00018 -0.11590 141 3S 0.33146 -0.57755 0.16166 -0.04124 0.00006 142 3PX 0.39451 0.73081 0.16479 0.31747 -0.00008 143 3PY -0.12166 -0.15141 0.05964 0.26204 -0.00095 144 3PZ 0.00222 -0.00032 -0.00007 -0.00059 -0.42816 145 4XX -0.41972 0.00977 -0.10223 0.16285 -0.00028 146 4YY 0.16497 -0.13646 -0.02266 0.02453 0.00060 147 4ZZ 0.21928 0.11838 -0.04897 -0.17428 -0.00044 148 4XY 0.31783 0.40652 0.10378 0.29494 -0.00008 149 4XZ -0.00052 -0.00077 -0.00014 -0.00036 0.00365 150 4YZ -0.00183 0.00087 -0.00004 -0.00006 0.33824 136 137 138 139 140 V V V V V Eigenvalues -- 3.07431 3.21437 3.22079 3.23061 3.24392 1 1 C 1S -0.03090 0.00207 -0.00722 -0.01023 -0.02283 2 2S 0.24997 -0.04838 0.00355 -0.00409 -0.04940 3 2PX -0.05578 0.11958 0.39859 0.16064 -0.12047 4 2PY -0.03735 0.42335 -0.15799 0.28746 -0.14924 5 2PZ -0.15525 -0.25897 0.19692 -0.09233 0.28350 6 3S 0.18154 0.03326 0.11660 0.18944 0.44698 7 3PX 0.04084 0.13084 0.48297 0.20636 -0.18705 8 3PY -0.09133 0.49586 -0.13050 0.22039 0.00480 9 3PZ -0.18277 -0.27818 0.21622 0.01429 0.33090 10 4XX 0.06390 -0.48658 0.17895 -0.37245 0.11279 11 4YY -0.08705 0.04127 -0.06031 -0.02605 -0.07997 12 4ZZ -0.07422 0.45246 -0.21504 0.26549 -0.22158 13 4XY 0.06248 -0.14909 -0.50851 -0.21182 0.15427 14 4XZ 0.04507 0.00255 0.03317 0.00269 -0.00252 15 4YZ -0.22123 -0.32757 0.24319 -0.13224 0.38851 16 2 H 1S -0.09776 0.33126 0.22636 0.29039 -0.20107 17 2S -0.12305 0.33634 0.25139 0.23620 -0.17229 18 3PX -0.17064 0.40873 0.27127 0.35269 -0.17330 19 3PY -0.16296 0.27929 0.21270 0.27722 -0.14042 20 3PZ 0.01235 0.01640 0.00194 0.00370 0.01053 21 3 H 1S -0.11771 -0.43965 0.24988 -0.23497 0.29512 22 2S -0.19321 -0.42416 0.20557 -0.12491 0.19600 23 3PX 0.02022 -0.00008 -0.02679 -0.00915 0.01338 24 3PY 0.18560 0.35766 -0.20829 0.17143 -0.25735 25 3PZ -0.20527 -0.50083 0.31113 -0.24714 0.40451 26 4 H 1S -0.05719 0.14711 -0.41497 0.02610 0.00221 27 2S -0.11224 0.14644 -0.40013 -0.03790 0.06127 28 3PX 0.08299 -0.19616 0.47016 -0.05233 -0.05022 29 3PY -0.10569 0.11045 -0.31944 0.04936 0.02991 30 3PZ -0.02346 0.00410 0.01519 0.01209 0.00151 31 5 C 1S -0.03100 -0.00205 0.00714 -0.01055 0.02262 32 2S 0.25090 0.04813 -0.00289 -0.00429 0.04691 33 2PX -0.05543 -0.11950 -0.39861 0.16346 0.13739 34 2PY -0.03749 -0.42474 0.16112 0.28348 0.15083 35 2PZ 0.15587 -0.25836 0.19786 0.08612 0.28105 36 3S 0.18190 -0.03342 -0.11578 0.19496 -0.44166 37 3PX 0.04112 -0.13130 -0.48159 0.20931 0.19869 38 3PY -0.09171 -0.49680 0.13240 0.21781 -0.00045 39 3PZ 0.18359 -0.27717 0.21650 -0.02097 0.32747 40 4XX 0.06451 0.48759 -0.18204 -0.36840 -0.11396 41 4YY -0.08615 -0.04258 0.06088 -0.02704 0.08099 42 4ZZ -0.07583 -0.45176 0.21623 0.25936 0.22074 43 4XY 0.06203 0.14874 0.50876 -0.21537 -0.17685 44 4XZ -0.04524 0.00206 0.03195 -0.00238 -0.00243 45 4YZ 0.22213 -0.32934 0.24546 0.12586 0.38651 46 6 H 1S -0.05788 -0.14760 0.41624 0.02138 -0.01491 47 2S -0.11309 -0.14645 0.40018 -0.04192 -0.06956 48 3PX 0.08415 0.19678 -0.47180 -0.04736 0.06478 49 3PY -0.10636 -0.11090 0.32073 0.04596 -0.03960 50 3PZ 0.02373 0.00436 0.01441 -0.01239 0.00145 51 7 H 1S -0.11805 0.44033 -0.25211 -0.22836 -0.29510 52 2S -0.19348 0.42455 -0.20697 -0.11983 -0.19489 53 3PX 0.02025 0.00003 0.02669 -0.00924 -0.01299 54 3PY 0.18650 -0.35952 0.21103 0.16641 0.25675 55 3PZ 0.20549 -0.50073 0.31319 0.23825 0.40275 56 8 H 1S -0.09797 -0.33158 -0.22497 0.29006 0.21526 57 2S -0.12363 -0.33664 -0.25010 0.23644 0.18233 58 3PX -0.17122 -0.40916 -0.26958 0.35292 0.18994 59 3PY -0.16336 -0.27948 -0.21131 0.27741 0.15268 60 3PZ -0.01186 0.01705 0.00258 -0.00450 0.00932 61 9 C 1S -0.00531 -0.00001 0.00003 0.01400 0.00036 62 2S -0.02281 0.00010 -0.00027 -0.00636 0.00149 63 2PX -0.22755 0.00050 -0.00194 -0.34218 0.00013 64 2PY 0.17836 -0.00006 0.00316 0.58049 0.00451 65 2PZ -0.00048 0.46438 0.46627 -0.00382 0.32851 66 3S 0.12471 -0.00022 0.00040 -0.20671 -0.00982 67 3PX -0.22798 0.00049 -0.00187 -0.25006 0.00265 68 3PY 0.14904 0.00017 0.00271 0.54702 0.00663 69 3PZ -0.00039 0.51339 0.46516 -0.00289 0.14642 70 4XX -0.19617 0.00081 -0.00304 -0.66152 -0.00353 71 4YY -0.01804 0.00128 0.00166 0.05603 0.00151 72 4ZZ 0.11935 -0.00220 0.00178 0.74404 0.00466 73 4XY 0.22019 -0.00073 0.00213 0.40041 -0.00062 74 4XZ -0.00036 -0.04392 -0.04101 -0.00038 -0.02530 75 4YZ 0.00001 0.60510 0.61585 -0.00303 0.45232 76 10 H 1S -0.07131 0.37599 0.37541 -0.33428 0.26718 77 2S -0.09701 0.34875 0.32579 -0.26542 0.11534 78 3PX 0.00524 0.01554 0.00483 0.00613 -0.00965 79 3PY 0.02277 -0.31753 -0.31152 0.28824 -0.21366 80 3PZ -0.10291 0.42963 0.43447 -0.41488 0.30284 81 11 H 1S -0.07110 -0.37518 -0.37847 -0.32931 -0.27070 82 2S -0.09660 -0.34817 -0.32816 -0.26228 -0.11959 83 3PX 0.00529 -0.01560 -0.00486 0.00595 0.00985 84 3PY 0.02278 0.31806 0.31499 0.28527 0.21910 85 3PZ 0.10247 0.42787 0.43725 0.40845 0.30854 86 12 H 1S 0.22429 -0.00077 0.00286 0.60154 0.00249 87 2S 0.24706 -0.00057 0.00225 0.46696 0.00249 88 3PX -0.33068 0.00093 -0.00342 -0.69082 -0.00202 89 3PY 0.22682 -0.00066 0.00228 0.45113 0.00131 90 3PZ -0.00027 -0.01823 -0.01618 -0.00069 0.01798 91 13 C 1S 0.07684 -0.00006 0.00020 0.02122 -0.00038 92 2S -0.53273 0.00063 -0.00196 -0.11199 0.00438 93 2PX -0.06573 -0.00009 0.00030 0.02531 0.00091 94 2PY -0.51229 0.00010 0.00009 0.13614 0.00114 95 2PZ 0.00113 0.20832 -0.29959 -0.00155 0.59014 96 3S -0.37956 -0.00013 0.00013 -0.23910 -0.00604 97 3PX 0.02914 0.00012 -0.00041 -0.11349 0.00222 98 3PY -0.58826 0.00057 -0.00171 0.00407 0.00386 99 3PZ 0.00102 0.19264 -0.56094 0.00009 0.58959 100 4XX 0.82894 -0.00019 0.00049 -0.10134 -0.00279 101 4YY -0.00693 0.00031 0.00002 0.10944 -0.00021 102 4ZZ -0.49359 -0.00055 0.00101 0.16499 -0.00089 103 4XY -0.06071 0.00018 -0.00064 -0.04632 -0.00102 104 4XZ 0.00042 0.04728 -0.07247 -0.00025 0.11830 105 4YZ 0.00000 0.29084 -0.43290 -0.00200 0.87017 106 14 H 1S 0.37538 -0.17049 0.27636 -0.04025 -0.51973 107 2S 0.44994 -0.13478 0.33341 0.00417 -0.39451 108 3PX -0.02582 0.00222 -0.01746 -0.00511 -0.01085 109 3PY -0.36945 0.14444 -0.22655 0.04335 0.42571 110 3PZ -0.61266 0.19916 -0.29800 0.06620 0.58207 111 15 H 1S 0.37619 0.17036 -0.27602 -0.04252 0.51864 112 2S 0.45061 0.13460 -0.33276 0.00373 0.39437 113 3PX -0.02609 -0.00228 0.01751 -0.00542 0.01060 114 3PY -0.36900 -0.14381 0.22534 0.04518 -0.42263 115 3PZ 0.61451 0.19927 -0.29793 -0.06905 0.58100 116 16 O 1S -0.04169 -0.00022 0.00072 0.06227 -0.00141 117 2S 0.09373 0.00010 -0.00043 -0.07003 -0.00131 118 2PX -0.19409 -0.00053 0.00164 0.14226 -0.00317 119 2PY 0.03931 0.00025 -0.00083 -0.06998 0.00151 120 2PZ 0.00024 -0.00845 -0.01233 -0.00024 0.01373 121 3S 0.24627 0.00284 -0.00875 -0.63791 0.02196 122 3PX -0.35147 -0.00111 0.00342 0.37555 -0.00167 123 3PY -0.06050 0.00073 -0.00189 -0.08872 0.00603 124 3PZ 0.00057 0.01615 0.08395 -0.00067 -0.06874 125 4XX 0.14036 0.00023 -0.00057 -0.03771 0.00241 126 4YY -0.34868 -0.00061 0.00203 0.22801 -0.00357 127 4ZZ -0.14347 -0.00103 0.00331 0.25783 -0.00725 128 4XY -0.26351 -0.00107 0.00333 0.30842 -0.00420 129 4XZ -0.00064 0.05468 -0.07995 0.00040 0.14673 130 4YZ 0.00047 -0.01499 0.03119 -0.00063 -0.01170 131 17 H 1S -0.29879 -0.00160 0.00479 0.40920 -0.00863 132 2S -0.20010 -0.00096 0.00294 0.24986 -0.00441 133 3PX -0.23983 -0.00141 0.00426 0.34018 -0.00761 134 3PY 0.33820 0.00063 -0.00205 -0.22370 0.00347 135 3PZ 0.00020 0.01731 -0.05503 -0.00061 0.07634 136 18 N 1S -0.00160 -0.00006 0.00018 0.01320 -0.00042 137 2S 0.03946 0.00007 -0.00017 -0.01992 0.00039 138 2PX 0.05349 -0.00010 0.00029 0.01377 -0.00102 139 2PY -0.05993 0.00007 -0.00021 -0.02712 0.00002 140 2PZ 0.00014 0.00174 -0.01142 0.00020 -0.01870 141 3S -0.07457 0.00064 -0.00193 -0.10717 0.00569 142 3PX 0.11807 0.00016 -0.00022 0.00500 0.00537 143 3PY -0.37328 0.00006 0.00056 0.36310 0.00688 144 3PZ 0.00119 0.09191 0.19811 -0.00373 0.47041 145 4XX -0.19524 -0.00014 0.00047 0.16723 0.00098 146 4YY -0.09162 -0.00026 0.00042 0.07180 -0.00120 147 4ZZ 0.23395 -0.00005 0.00043 -0.13561 -0.00293 148 4XY 0.12774 0.00007 -0.00006 0.00650 0.00273 149 4XZ -0.00014 0.01413 -0.00107 -0.00007 0.02680 150 4YZ 0.00001 -0.04463 -0.07977 0.00147 -0.28071 141 142 143 144 145 V V V V V Eigenvalues -- 3.24903 3.28037 3.31201 3.32487 3.83837 1 1 C 1S -0.00019 -0.01202 -0.00542 -0.00308 0.00487 2 2S -0.04553 -0.11287 -0.00170 0.03996 -0.09810 3 2PX 0.55853 -0.09088 0.09603 -0.43883 -0.02239 4 2PY -0.11426 0.15051 0.41176 -0.01222 -0.02697 5 2PZ 0.10223 -0.02393 -0.25689 0.00434 0.00605 6 3S 0.02844 0.29400 0.08856 0.00956 0.61286 7 3PX 0.38569 -0.16295 0.03988 -0.30998 -0.01813 8 3PY -0.03099 0.24509 0.32242 -0.00825 -0.00615 9 3PZ 0.08193 0.06663 -0.17678 0.00375 0.14523 10 4XX 0.16667 -0.23127 -0.52045 -0.02842 0.14302 11 4YY -0.01876 0.00692 -0.04757 0.00952 -0.00475 12 4ZZ -0.12473 0.19655 0.51225 -0.02780 -0.00084 13 4XY -0.75229 0.11879 -0.14199 0.64328 -0.04899 14 4XZ 0.02497 -0.03029 -0.00744 0.02848 -0.02517 15 4YZ 0.11968 -0.01529 -0.38733 0.02369 -0.09797 16 2 H 1S 0.39050 0.00855 0.31380 -0.35025 -0.00200 17 2S 0.26308 -0.00177 0.21690 -0.27626 -0.25469 18 3PX 0.44692 0.02177 0.37900 -0.42129 -0.00226 19 3PY 0.31473 0.03342 0.26023 -0.28364 -0.08554 20 3PZ 0.02257 0.01194 0.00714 0.01450 -0.03635 21 3 H 1S 0.12186 -0.15398 -0.43947 0.01494 -0.06913 22 2S 0.10248 -0.09461 -0.36049 0.00495 0.04840 23 3PX 0.01237 0.00730 0.00954 0.00287 -0.03045 24 3PY -0.12557 0.06637 0.37811 -0.00894 0.03395 25 3PZ 0.15802 -0.14219 -0.49992 0.01390 0.00848 26 4 H 1S -0.50981 0.18086 0.14821 0.33952 -0.09851 27 2S -0.33218 0.17188 0.14388 0.27798 -0.06338 28 3PX 0.59458 -0.21685 -0.19479 -0.41464 0.05604 29 3PY -0.40982 0.16552 0.12418 0.27083 -0.03246 30 3PZ -0.00511 0.01617 -0.01667 -0.02089 0.02181 31 5 C 1S -0.00080 -0.01216 -0.00542 0.00303 0.00473 32 2S -0.04718 -0.11359 -0.00168 -0.04058 -0.09743 33 2PX 0.55316 -0.09569 0.09653 0.43860 -0.02238 34 2PY -0.11788 0.15025 0.41231 0.01212 -0.02697 35 2PZ -0.10900 0.02230 0.25584 0.00404 -0.00605 36 3S 0.04105 0.29782 0.08860 -0.00823 0.61409 37 3PX 0.37809 -0.16827 0.04024 0.30923 -0.01808 38 3PY -0.03017 0.24580 0.32278 0.00886 -0.00621 39 3PZ -0.09033 -0.06906 0.17595 0.00322 -0.14523 40 4XX 0.16861 -0.23129 -0.52043 0.02818 0.14249 41 4YY -0.02101 0.00681 -0.04595 -0.00919 -0.00479 42 4ZZ -0.12918 0.19590 0.51056 0.02785 -0.00182 43 4XY -0.74541 0.12555 -0.14244 -0.64292 -0.04893 44 4XZ -0.02306 0.03008 0.00794 0.03014 0.02526 45 4YZ -0.12971 0.01380 0.38885 0.02340 0.09796 46 6 H 1S -0.50764 0.18440 0.14786 -0.33926 -0.09850 47 2S -0.32841 0.17567 0.14360 -0.27750 -0.06353 48 3PX 0.59065 -0.22142 -0.19435 0.41428 0.05599 49 3PY -0.40741 0.16856 0.12398 -0.27068 -0.03251 50 3PZ 0.00612 -0.01638 0.01635 -0.02034 -0.02175 51 7 H 1S 0.12886 -0.15287 -0.43942 -0.01500 -0.06915 52 2S 0.10685 -0.09414 -0.36043 -0.00498 0.04804 53 3PX 0.01286 0.00759 0.00965 -0.00280 -0.03039 54 3PY -0.13213 0.06571 0.37927 0.00873 0.03385 55 3PZ -0.16751 0.14035 0.49893 0.01380 -0.00854 56 8 H 1S 0.38371 0.00423 0.31410 0.35003 -0.00197 57 2S 0.25706 -0.00583 0.21709 0.27595 -0.25464 58 3PX 0.44087 0.01736 0.37937 0.42109 -0.00232 59 3PY 0.30963 0.02986 0.26040 0.28345 -0.08531 60 3PZ -0.02363 -0.01206 -0.00778 0.01373 0.03650 61 9 C 1S 0.01864 0.00337 0.01435 0.00000 0.01594 62 2S 0.08831 0.08897 0.01856 0.00033 0.10090 63 2PX 0.14321 -0.07461 0.33320 -0.00019 0.00987 64 2PY 0.04643 0.14139 -0.31706 0.00081 0.03682 65 2PZ -0.00449 -0.00223 0.00065 0.42461 -0.00004 66 3S -0.52427 -0.29328 -0.25406 -0.00075 -0.19953 67 3PX 0.24357 0.10831 0.39070 0.00034 0.32054 68 3PY 0.22699 0.11113 -0.24151 0.00064 -0.11897 69 3PZ -0.00205 -0.00105 0.00053 0.32863 0.00013 70 4XX 0.02441 -0.17221 0.51476 -0.00039 -0.07640 71 4YY 0.02240 -0.03119 -0.02154 0.00133 0.04593 72 4ZZ 0.08639 0.17319 -0.37814 -0.00118 0.04646 73 4XY -0.19880 0.09555 -0.44932 0.00018 -0.06175 74 4XZ 0.00056 -0.00014 0.00067 0.01882 0.00003 75 4YZ -0.00607 -0.00260 -0.00026 0.64170 -0.00007 76 10 H 1S 0.00594 -0.05931 0.20513 0.33918 0.02860 77 2S -0.05304 -0.02949 0.17496 0.29571 0.00920 78 3PX 0.00675 -0.00592 0.00703 0.02357 -0.03291 79 3PY 0.03771 0.09584 -0.13542 -0.28061 0.02392 80 3PZ -0.05897 -0.08156 0.22282 0.40981 -0.01186 81 11 H 1S 0.01318 -0.05607 0.20478 -0.33931 0.02868 82 2S -0.05005 -0.02775 0.17467 -0.29581 0.00919 83 3PX 0.00648 -0.00587 0.00704 -0.02369 -0.03286 84 3PY 0.03201 0.09339 -0.13572 0.28203 0.02392 85 3PZ 0.05064 0.07752 -0.22206 0.40934 0.01176 86 12 H 1S -0.07681 0.16132 -0.44714 0.00031 -0.02960 87 2S -0.00450 0.06054 -0.41141 0.00009 -0.12827 88 3PX 0.14586 -0.19196 0.55680 -0.00038 -0.00775 89 3PY -0.08129 0.07105 -0.37507 0.00011 -0.02896 90 3PZ -0.00016 -0.00017 0.00053 -0.00941 0.00005 91 13 C 1S -0.02837 -0.00771 0.00909 -0.00003 -0.01559 92 2S 0.17367 0.49938 -0.09160 0.00137 0.27225 93 2PX 0.10843 -0.13833 0.02164 -0.00026 0.10065 94 2PY -0.05617 0.09348 -0.06903 -0.00032 0.04298 95 2PZ -0.00886 -0.00260 -0.00005 -0.37226 0.00018 96 3S -0.09121 -1.02574 -0.08797 -0.00299 -1.93947 97 3PX 0.26068 -0.07639 0.13305 0.00024 0.70415 98 3PY 0.04639 0.58418 -0.04400 0.00109 0.96141 99 3PZ -0.00953 -0.00416 -0.00005 -0.44549 -0.00016 100 4XX -0.03222 -0.28720 0.19502 -0.00058 -0.19975 101 4YY -0.16088 -0.04030 -0.05737 -0.00139 0.00097 102 4ZZ -0.11598 0.26255 -0.12344 0.00158 -0.17778 103 4XY -0.15292 0.28147 -0.01474 0.00075 0.02439 104 4XZ -0.00162 -0.00081 0.00003 -0.00550 0.00008 105 4YZ -0.01325 -0.00321 -0.00034 -0.61100 0.00038 106 14 H 1S 0.03693 -0.10314 0.06532 0.33013 0.12097 107 2S 0.04797 -0.09162 0.08902 0.33110 0.01288 108 3PX 0.00344 -0.02041 -0.01977 -0.02926 -0.03075 109 3PY -0.02948 0.16516 -0.06820 -0.27421 -0.14322 110 3PZ -0.05587 0.21956 -0.11002 -0.37770 0.03615 111 15 H 1S 0.02102 -0.10771 0.06505 -0.33042 0.12170 112 2S 0.03550 -0.09574 0.08887 -0.33138 0.01339 113 3PX 0.00319 -0.02028 -0.01979 0.02929 -0.03064 114 3PY -0.01651 0.16815 -0.06775 0.27402 -0.14360 115 3PZ 0.03825 -0.22477 0.10987 -0.37913 -0.03532 116 16 O 1S -0.06584 -0.20828 -0.00107 -0.00071 -0.47512 117 2S -0.09099 0.02921 -0.01579 -0.00002 -0.40841 118 2PX -0.15824 -0.36975 0.00331 -0.00109 0.10927 119 2PY 0.07505 0.15682 -0.03604 0.00042 -0.28151 120 2PZ 0.00003 0.00054 -0.00002 -0.01895 -0.00042 121 3S 1.05005 2.68167 0.01350 0.00893 5.04815 122 3PX -0.00945 -0.70863 0.11146 -0.00209 1.36104 123 3PY 0.27187 0.63248 0.00212 0.00202 0.56444 124 3PZ 0.00142 0.00185 -0.00014 0.08119 -0.00109 125 4XX 0.17184 -0.00673 0.01056 -0.00015 -1.90870 126 4YY -0.21559 -0.54688 -0.07250 -0.00206 -1.52982 127 4ZZ -0.33781 -0.93229 0.00360 -0.00307 -1.57717 128 4XY -0.15403 -0.77219 0.05692 -0.00222 0.56123 129 4XZ -0.00299 -0.00248 0.00013 -0.06183 0.00104 130 4YZ 0.00060 0.00138 -0.00011 0.02283 -0.00070 131 17 H 1S -0.39111 -1.18414 0.08064 -0.00364 0.77090 132 2S -0.16745 -0.71638 0.06198 -0.00217 -0.06828 133 3PX -0.32592 -0.99846 0.08834 -0.00287 0.58432 134 3PY 0.21062 0.44423 0.00115 0.00154 -0.47223 135 3PZ -0.00063 0.00140 -0.00010 -0.04820 -0.00110 136 18 N 1S -0.02071 -0.03954 0.00413 -0.00012 0.16602 137 2S 0.03095 0.00212 0.00487 0.00000 -0.25743 138 2PX -0.05740 -0.05007 -0.00197 -0.00014 -0.03969 139 2PY 0.00688 0.00880 -0.01394 0.00002 -0.05850 140 2PZ 0.00023 0.00003 0.00002 -0.00790 0.00016 141 3S 0.26654 0.55129 -0.04577 0.00165 -0.99250 142 3PX 0.46811 -0.29228 0.20544 -0.00065 -0.06306 143 3PY 0.13091 0.54115 0.10766 0.00118 0.51695 144 3PZ -0.00659 -0.00236 -0.00013 0.05951 -0.00113 145 4XX -0.05002 0.16729 0.11565 0.00022 0.50856 146 4YY -0.03338 -0.11986 -0.14909 -0.00029 0.57834 147 4ZZ -0.08413 -0.31836 0.05135 -0.00072 0.60148 148 4XY 0.23497 -0.13836 0.12204 -0.00008 -0.06121 149 4XZ -0.00072 -0.00027 -0.00009 0.16417 0.00002 150 4YZ 0.00380 0.00071 0.00030 0.01044 -0.00006 146 147 148 149 150 V V V V V Eigenvalues -- 4.00478 4.32683 4.33574 4.34320 4.34541 1 1 C 1S -0.10065 0.15865 0.13933 0.36348 0.25157 2 2S 0.71537 -1.10791 -0.75916 -1.78252 -1.23017 3 2PX -0.00726 0.01253 -0.05755 -0.00157 0.01722 4 2PY 0.01771 -0.02947 0.00713 -0.03663 0.03862 5 2PZ 0.02515 -0.02061 -0.02392 0.01187 -0.03441 6 3S -0.70718 -0.95897 -0.78367 -1.89560 -1.29220 7 3PX 0.03216 -0.10159 0.34586 0.00896 -0.09107 8 3PY -0.23249 -0.04194 -0.10725 0.00766 -0.35825 9 3PZ -0.26835 -0.09022 -0.01765 -0.33820 0.00927 10 4XX -0.53313 0.73626 0.56928 1.56170 1.01142 11 4YY -0.44445 0.73341 0.58302 1.47908 0.98968 12 4ZZ -0.33520 0.75537 0.59651 1.35858 1.04138 13 4XY -0.00155 -0.03121 0.09575 0.00639 -0.03440 14 4XZ -0.00354 -0.00852 0.02313 0.00392 -0.00727 15 4YZ 0.15439 0.03910 -0.03133 -0.05603 -0.11439 16 2 H 1S 0.15712 -0.06990 -0.06219 -0.16072 -0.11005 17 2S -0.00761 0.07892 0.24974 0.31851 0.06116 18 3PX 0.09205 -0.07087 -0.11274 -0.21011 -0.13371 19 3PY 0.03664 -0.08443 -0.03799 -0.15227 -0.05493 20 3PZ -0.03625 -0.01395 -0.01273 0.04844 0.00406 21 3 H 1S 0.15084 -0.08037 -0.05925 -0.15738 -0.10137 22 2S 0.04733 0.15199 0.14802 0.17258 0.31008 23 3PX -0.01037 0.01163 -0.04942 -0.00051 0.01335 24 3PY -0.07646 0.04776 0.06773 0.15696 0.14525 25 3PZ 0.07300 -0.08683 -0.07994 -0.15607 -0.14603 26 4 H 1S 0.14724 -0.07906 -0.06611 -0.15602 -0.11546 27 2S 0.00522 0.19492 -0.03830 0.30877 0.14732 28 3PX -0.09198 0.09763 0.03541 0.21015 0.16872 29 3PY 0.04832 -0.07058 -0.03937 -0.14580 -0.05056 30 3PZ -0.02136 -0.00787 0.00775 0.05168 0.00506 31 5 C 1S -0.10078 0.15802 0.13842 -0.36438 0.25112 32 2S 0.71609 -1.10483 -0.75466 1.78759 -1.22797 33 2PX -0.00726 0.01254 -0.05755 0.00169 0.01723 34 2PY 0.01769 -0.02934 0.00729 0.03663 0.03875 35 2PZ -0.02524 0.02068 0.02392 0.01165 0.03432 36 3S -0.70643 -0.95562 -0.77885 1.90106 -1.28983 37 3PX 0.03230 -0.10158 0.34582 -0.00962 -0.09113 38 3PY -0.23180 -0.04163 -0.10727 -0.00756 -0.35821 39 3PZ 0.26885 0.08976 0.01703 -0.33846 -0.00884 40 4XX -0.53367 0.73355 0.56536 -1.56549 1.00947 41 4YY -0.44560 0.73070 0.57942 -1.48312 0.98834 42 4ZZ -0.33506 0.75320 0.59295 -1.36232 1.03922 43 4XY -0.00156 -0.03119 0.09566 -0.00653 -0.03439 44 4XZ 0.00352 0.00859 -0.02334 0.00397 0.00738 45 4YZ -0.15412 -0.03915 0.03122 -0.05584 0.11446 46 6 H 1S 0.14726 -0.07878 -0.06572 0.15642 -0.11528 47 2S 0.00503 0.19440 -0.03910 -0.30913 0.14699 48 3PX -0.09202 0.09724 0.03488 -0.21057 0.16844 49 3PY 0.04840 -0.07033 -0.03904 0.14622 -0.05040 50 3PZ 0.02125 0.00812 -0.00753 0.05134 -0.00490 51 7 H 1S 0.15090 -0.08011 -0.05887 0.15775 -0.10118 52 2S 0.04719 0.15159 0.14765 -0.17365 0.30986 53 3PX -0.01038 0.01167 -0.04941 0.00059 0.01337 54 3PY -0.07669 0.04769 0.06755 -0.15776 0.14540 55 3PZ -0.07287 0.08647 0.07936 -0.15619 0.14548 56 8 H 1S 0.15720 -0.06965 -0.06177 0.16108 -0.10985 57 2S -0.00762 0.07848 0.24888 -0.31933 0.06080 58 3PX 0.09211 -0.07055 -0.11220 0.21067 -0.13345 59 3PY 0.03680 -0.08409 -0.03757 0.15266 -0.05472 60 3PZ 0.03617 0.01423 0.01297 0.04799 -0.00385 61 9 C 1S -0.11536 0.12572 0.30881 -0.00025 -0.35610 62 2S 0.79792 -0.89644 -1.60575 0.00161 1.71880 63 2PX -0.04516 0.03591 -0.02111 0.00002 -0.02681 64 2PY -0.02627 0.01178 0.04696 0.00001 0.02424 65 2PZ 0.00004 0.00004 0.00002 0.06406 0.00001 66 3S -0.67271 -0.92134 -1.61284 0.00166 1.88496 67 3PX 0.32880 0.07671 0.33197 -0.00040 -0.13644 68 3PY 0.16152 0.11060 -0.09907 -0.00023 -0.31112 69 3PZ -0.00023 -0.00046 -0.00027 -0.35475 0.00016 70 4XX -0.41816 0.63217 1.17251 -0.00106 -1.43515 71 4YY -0.46103 0.59979 1.29288 -0.00096 -1.41210 72 4ZZ -0.60679 0.54995 1.35721 -0.00141 -1.44650 73 4XY 0.19605 0.03496 -0.00604 -0.00011 0.11892 74 4XZ -0.00026 -0.00003 0.00002 0.02116 -0.00014 75 4YZ -0.00021 0.00000 0.00023 0.10834 0.00002 76 10 H 1S 0.16855 -0.04589 -0.13594 -0.00387 0.14527 77 2S 0.01469 0.10556 0.29571 -0.13524 -0.21324 78 3PX 0.01714 0.01465 -0.04682 -0.01022 0.02642 79 3PY -0.05002 0.04734 0.14105 -0.00289 -0.09664 80 3PZ 0.10047 -0.06272 -0.17338 0.04671 0.20755 81 11 H 1S 0.16858 -0.04587 -0.13592 0.00406 0.14528 82 2S 0.01471 0.10583 0.29599 0.13460 -0.21308 83 3PX 0.01717 0.01465 -0.04680 0.01027 0.02647 84 3PY -0.05028 0.04750 0.14151 0.00270 -0.09717 85 3PZ -0.10033 0.06266 0.17313 0.04645 -0.20724 86 12 H 1S 0.15996 -0.05639 -0.13883 0.00012 0.15067 87 2S -0.01893 0.15313 0.10116 -0.00007 -0.32283 88 3PX -0.08809 0.08117 0.13350 -0.00010 -0.19936 89 3PY 0.08747 -0.03998 -0.10989 0.00012 0.18224 90 3PZ -0.00011 0.00011 0.00022 0.05256 -0.00021 91 13 C 1S -0.13415 0.30807 -0.35625 0.00029 -0.11996 92 2S 0.91699 -1.75562 1.61259 -0.00098 0.52829 93 2PX 0.02117 0.00880 -0.02770 0.00001 0.01022 94 2PY -0.02324 0.03997 -0.01523 0.00003 0.03391 95 2PZ 0.00007 0.00002 0.00009 0.05802 0.00001 96 3S -1.19347 -2.19702 1.82627 -0.00079 0.81856 97 3PX -0.14929 -0.17498 0.43085 -0.00016 -0.17604 98 3PY 0.39369 0.30958 -0.11980 -0.00035 -0.41615 99 3PZ -0.00018 -0.00052 -0.00030 -0.41289 0.00027 100 4XX -0.47932 1.27626 -1.27056 0.00092 -0.49018 101 4YY -0.51901 1.34119 -1.41740 0.00115 -0.45744 102 4ZZ -0.74576 1.32479 -1.51084 0.00106 -0.43935 103 4XY -0.12895 -0.00755 -0.09365 0.00012 -0.07254 104 4XZ 0.00023 -0.00003 0.00011 -0.02703 0.00005 105 4YZ -0.00010 0.00013 -0.00004 0.07749 0.00009 106 14 H 1S 0.21348 -0.11051 0.14943 0.02580 0.04532 107 2S 0.02864 0.27926 -0.26587 0.15486 -0.03372 108 3PX -0.04965 -0.00141 -0.05600 -0.00945 0.01926 109 3PY -0.09484 0.09349 -0.12805 -0.00569 0.01142 110 3PZ -0.11165 0.17756 -0.21963 0.03383 -0.07862 111 15 H 1S 0.21372 -0.11042 0.14935 -0.02613 0.04535 112 2S 0.02878 0.27912 -0.26621 -0.15465 -0.03387 113 3PX -0.04968 -0.00132 -0.05604 0.00955 0.01919 114 3PY -0.09466 0.09308 -0.12756 0.00597 0.01159 115 3PZ 0.11200 -0.17764 0.21999 0.03342 0.07866 116 16 O 1S -0.12087 -0.09264 0.01326 0.00012 0.02923 117 2S -0.09094 -0.05825 -0.03670 0.00005 0.05012 118 2PX 0.12126 -0.00248 0.03670 -0.00018 0.00222 119 2PY -0.07735 -0.09881 0.04027 0.00009 0.05142 120 2PZ -0.00018 -0.00007 -0.00001 0.00126 -0.00002 121 3S 1.28333 1.13936 -0.24101 -0.00079 -0.62542 122 3PX 0.36481 0.20337 0.08117 -0.00045 0.00795 123 3PY 0.22206 0.03351 0.11885 -0.00004 -0.12121 124 3PZ -0.00038 -0.00014 -0.00011 0.06147 0.00001 125 4XX -0.60861 -0.53007 0.14207 0.00070 0.13920 126 4YY -0.32467 -0.38977 0.14729 0.00040 0.12450 127 4ZZ -0.32222 -0.23087 0.00180 0.00027 0.06519 128 4XY 0.30770 -0.01252 0.18647 -0.00053 0.07027 129 4XZ 0.00017 0.00027 -0.00018 -0.01913 0.00000 130 4YZ -0.00013 0.00003 -0.00004 0.05338 -0.00007 131 17 H 1S 0.31091 0.17796 0.01669 -0.00068 0.05718 132 2S -0.06648 -0.00885 0.02933 0.00011 0.01071 133 3PX 0.20262 0.16115 -0.01828 -0.00040 -0.01059 134 3PY -0.20584 -0.08614 -0.02414 0.00031 -0.00568 135 3PZ -0.00063 -0.00036 -0.00005 -0.02178 -0.00002 136 18 N 1S -0.47670 -0.26105 -0.05388 0.00034 0.00830 137 2S 0.22891 0.39663 0.14095 -0.00052 0.01494 138 2PX 0.01018 -0.01033 0.01792 -0.00002 -0.00776 139 2PY -0.00937 -0.00960 -0.00218 0.00000 -0.01733 140 2PZ 0.00005 0.00001 -0.00002 -0.01867 0.00001 141 3S 5.09323 2.99631 0.50414 -0.00382 -0.11670 142 3PX -0.13500 -0.03997 -0.06974 0.00014 0.09324 143 3PY 0.09614 0.11329 -0.03576 0.00003 0.09727 144 3PZ -0.00032 -0.00016 0.00018 0.13163 -0.00007 145 4XX -1.44379 -0.95203 -0.17068 0.00111 0.17303 146 4YY -1.41358 -0.93351 -0.22963 0.00081 0.02346 147 4ZZ -1.41550 -0.92012 -0.25762 0.00176 -0.13859 148 4XY -0.05093 0.03208 -0.17825 0.00019 0.08110 149 4XZ 0.00005 -0.00005 0.00025 0.00981 -0.00009 150 4YZ -0.00005 -0.00014 -0.00029 -0.19871 -0.00034 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05253 2 2S -0.05904 0.31595 3 2PX 0.00093 -0.00255 0.44360 4 2PY 0.01142 -0.01941 0.00786 0.39280 5 2PZ 0.01436 -0.02387 0.00385 -0.06563 0.34224 6 3S -0.17674 0.28500 -0.00505 -0.05249 -0.06293 7 3PX 0.00014 -0.00045 0.20407 0.00690 0.00137 8 3PY 0.00224 -0.00766 0.01527 0.16749 -0.05309 9 3PZ 0.00208 -0.00748 0.00493 -0.05190 0.11901 10 4XX -0.01415 -0.00752 0.00120 -0.01933 0.00131 11 4YY -0.01404 -0.00792 -0.00085 0.00465 -0.00090 12 4ZZ -0.01389 -0.00843 -0.00009 0.01801 0.00383 13 4XY -0.00004 0.00008 -0.02009 -0.00070 -0.00073 14 4XZ -0.00002 0.00005 0.00392 -0.00067 0.00000 15 4YZ 0.00011 -0.00058 -0.00045 0.00169 0.02282 16 2 H 1S -0.05920 0.11623 -0.22555 -0.15493 0.00952 17 2S -0.01075 0.03051 -0.14993 -0.10200 0.00945 18 3PX -0.00488 0.00908 -0.00317 -0.00726 0.00022 19 3PY -0.00300 0.00567 -0.00720 0.00124 -0.00120 20 3PZ 0.00047 -0.00070 -0.00060 -0.00189 0.00541 21 3 H 1S -0.05812 0.11353 0.00096 0.16976 -0.21286 22 2S -0.01097 0.03111 -0.00160 0.12783 -0.15878 23 3PX 0.00005 -0.00014 0.00777 0.00013 0.00010 24 3PY 0.00369 -0.00658 -0.00002 0.00201 0.00449 25 3PZ -0.00438 0.00820 -0.00004 0.00667 -0.00517 26 4 H 1S -0.05852 0.11403 0.22933 -0.14515 0.01789 27 2S -0.01102 0.03064 0.17220 -0.10563 0.01605 28 3PX 0.00487 -0.00890 -0.00264 0.00672 -0.00051 29 3PY -0.00297 0.00554 0.00789 0.00154 -0.00099 30 3PZ 0.00051 -0.00073 0.00095 -0.00211 0.00560 31 5 C 1S -0.00341 0.00561 0.00025 -0.00311 0.01180 32 2S 0.00561 -0.01320 0.00003 0.00794 -0.02714 33 2PX 0.00025 0.00002 -0.02359 0.00118 0.00047 34 2PY -0.00314 0.00800 0.00118 -0.00742 -0.00514 35 2PZ -0.01179 0.02712 -0.00048 0.00529 0.05473 36 3S 0.01149 -0.01600 -0.00766 0.03052 -0.05757 37 3PX 0.00004 0.00028 -0.02402 0.00149 0.00017 38 3PY -0.00596 0.01023 -0.00080 0.00715 -0.00367 39 3PZ -0.00864 0.01311 0.00052 0.00483 0.03147 40 4XX -0.00004 -0.00048 -0.00013 0.00049 -0.00141 41 4YY -0.00006 -0.00053 -0.00008 -0.00290 -0.00437 42 4ZZ -0.00120 0.00251 -0.00010 0.00245 0.00885 43 4XY -0.00006 0.00007 -0.00061 0.00009 0.00018 44 4XZ 0.00001 -0.00002 -0.00054 -0.00005 -0.00003 45 4YZ -0.00126 0.00290 0.00016 0.00041 0.00599 46 6 H 1S 0.00388 -0.00871 -0.00871 0.00223 -0.01497 47 2S 0.00100 -0.00414 0.00504 -0.00606 -0.00795 48 3PX -0.00016 0.00045 0.00032 -0.00021 0.00059 49 3PY 0.00025 -0.00032 -0.00039 0.00024 -0.00035 50 3PZ 0.00006 0.00022 -0.00095 0.00079 0.00081 51 7 H 1S -0.00743 0.01719 0.00047 0.00680 0.03495 52 2S -0.00721 0.01842 0.00163 0.00102 0.05428 53 3PX 0.00000 -0.00001 -0.00035 0.00000 0.00001 54 3PY -0.00014 0.00019 0.00005 -0.00002 -0.00037 55 3PZ 0.00010 -0.00029 -0.00003 -0.00036 0.00013 56 8 H 1S 0.00347 -0.00836 0.00771 0.00195 -0.01373 57 2S 0.00036 -0.00314 -0.00370 -0.00337 -0.00635 58 3PX 0.00015 -0.00043 0.00030 0.00021 -0.00060 59 3PY 0.00022 -0.00029 0.00046 0.00028 -0.00026 60 3PZ 0.00005 0.00026 0.00071 0.00066 0.00082 61 9 C 1S -0.00320 0.00522 0.00874 0.00893 0.00330 62 2S 0.00514 -0.01262 -0.02015 -0.02113 -0.00733 63 2PX -0.00251 0.00658 0.00314 0.03030 0.01375 64 2PY -0.00816 0.01884 0.02473 0.01760 0.03110 65 2PZ -0.00814 0.01889 0.00652 0.02501 0.00241 66 3S 0.01076 -0.01463 -0.05373 -0.04119 -0.00351 67 3PX 0.00041 -0.00129 0.00373 0.02063 0.00060 68 3PY -0.00599 0.00888 0.01736 0.00436 0.02245 69 3PZ -0.00885 0.01421 -0.00740 0.01600 0.00495 70 4XX 0.00048 -0.00164 -0.00079 -0.00320 -0.00274 71 4YY -0.00062 0.00096 0.00115 0.00264 0.00325 72 4ZZ -0.00110 0.00197 0.00171 0.00292 0.00100 73 4XY 0.00016 -0.00028 -0.00016 0.00105 0.00071 74 4XZ -0.00031 0.00085 0.00030 0.00342 0.00392 75 4YZ -0.00113 0.00272 0.00310 0.00536 0.00473 76 10 H 1S 0.00366 -0.00851 -0.00452 -0.01650 -0.00109 77 2S 0.00083 -0.00367 -0.00348 -0.00254 -0.01088 78 3PX -0.00005 0.00010 0.00009 0.00011 0.00053 79 3PY -0.00005 0.00043 0.00045 0.00043 0.00096 80 3PZ 0.00028 -0.00032 -0.00011 -0.00073 0.00094 81 11 H 1S -0.00754 0.01706 0.01181 0.02568 0.02211 82 2S -0.00705 0.01778 0.02741 0.04142 0.02753 83 3PX 0.00017 -0.00027 0.00008 0.00033 -0.00005 84 3PY 0.00009 -0.00023 0.00041 -0.00003 0.00002 85 3PZ -0.00004 -0.00002 0.00003 0.00001 -0.00032 86 12 H 1S 0.00388 -0.00853 -0.01221 -0.00540 -0.01014 87 2S 0.00126 -0.00433 0.00423 -0.01011 -0.00602 88 3PX -0.00021 0.00053 0.00050 0.00066 0.00050 89 3PY 0.00016 -0.00011 -0.00086 0.00073 0.00021 90 3PZ 0.00012 0.00010 -0.00041 0.00073 0.00022 91 13 C 1S -0.00281 0.00394 -0.00577 0.00795 0.00247 92 2S 0.00452 -0.01087 0.01470 -0.02016 -0.00648 93 2PX 0.00744 -0.01552 0.02166 -0.02962 -0.02133 94 2PY -0.00523 0.01328 -0.01588 0.01660 0.02709 95 2PZ -0.00773 0.01672 -0.00664 0.02643 0.00391 96 3S 0.00956 -0.01006 0.04463 -0.03448 0.00141 97 3PX 0.00350 -0.00647 0.02755 -0.02017 -0.00647 98 3PY -0.00379 0.00389 -0.01366 -0.00230 0.01911 99 3PZ -0.00905 0.01359 -0.00189 0.01228 0.00423 100 4XX 0.00023 -0.00112 0.00023 -0.00343 -0.00264 101 4YY -0.00049 0.00061 0.00023 0.00309 0.00297 102 4ZZ -0.00098 0.00166 -0.00128 0.00288 0.00087 103 4XY -0.00016 0.00012 0.00055 -0.00089 -0.00124 104 4XZ 0.00056 -0.00163 0.00186 -0.00308 -0.00414 105 4YZ -0.00101 0.00206 -0.00209 0.00555 0.00464 106 14 H 1S -0.00570 0.01238 -0.00527 0.02776 0.02142 107 2S -0.00540 0.01308 -0.01276 0.04631 0.02794 108 3PX -0.00007 0.00010 0.00060 -0.00034 -0.00018 109 3PY 0.00008 -0.00020 -0.00019 0.00003 -0.00006 110 3PZ -0.00006 -0.00003 -0.00008 -0.00020 -0.00041 111 15 H 1S 0.00399 -0.00755 0.00437 -0.01681 -0.00355 112 2S 0.00087 -0.00255 -0.00067 -0.00429 -0.01420 113 3PX 0.00011 -0.00016 0.00013 -0.00005 -0.00069 114 3PY 0.00001 0.00034 -0.00009 0.00053 0.00095 115 3PZ 0.00032 -0.00037 0.00022 -0.00070 0.00080 116 16 O 1S -0.00153 0.00400 -0.00707 -0.00155 0.00098 117 2S 0.00356 -0.00870 0.01818 0.00489 -0.00366 118 2PX 0.00365 -0.00836 0.01167 -0.00133 -0.00710 119 2PY -0.00389 0.00772 -0.01873 -0.01674 -0.00793 120 2PZ -0.00373 0.01521 -0.02495 -0.01291 -0.00286 121 3S 0.00412 -0.01415 0.02521 0.00380 0.00159 122 3PX 0.00284 -0.00644 0.00327 -0.00441 -0.00144 123 3PY -0.00330 0.00558 -0.01224 -0.01389 -0.00656 124 3PZ -0.00143 0.00915 -0.01887 -0.01139 -0.00297 125 4XX 0.00024 -0.00045 0.00156 -0.00061 -0.00113 126 4YY -0.00049 0.00118 -0.00116 -0.00019 -0.00016 127 4ZZ -0.00024 0.00062 0.00023 0.00102 -0.00056 128 4XY 0.00054 -0.00098 0.00162 0.00020 -0.00028 129 4XZ 0.00005 -0.00016 0.00112 0.00054 -0.00020 130 4YZ -0.00028 0.00119 -0.00229 0.00001 0.00041 131 17 H 1S -0.00169 0.00375 -0.00873 -0.00463 0.00090 132 2S -0.00096 0.00227 -0.00849 -0.00673 0.00083 133 3PX 0.00003 0.00003 -0.00049 -0.00018 0.00015 134 3PY -0.00013 0.00023 -0.00043 -0.00034 -0.00028 135 3PZ -0.00020 0.00058 -0.00101 -0.00041 -0.00001 136 18 N 1S 0.00674 -0.01119 0.00221 -0.02956 -0.04242 137 2S -0.00960 0.01529 -0.00369 0.06573 0.09331 138 2PX -0.00080 0.00071 0.00548 0.00530 0.00595 139 2PY 0.03171 -0.06462 0.00092 -0.11304 -0.16041 140 2PZ 0.04610 -0.09363 0.00560 -0.16144 -0.22597 141 3S 0.00349 -0.01097 -0.01814 0.08158 0.12759 142 3PX 0.00020 -0.00045 0.01910 0.00297 0.00522 143 3PY 0.01176 -0.02604 -0.00518 -0.06067 -0.10291 144 3PZ 0.01907 -0.04156 0.01216 -0.09999 -0.13125 145 4XX 0.00261 -0.00510 0.00035 -0.00517 -0.00381 146 4YY -0.00040 0.00036 0.00024 -0.00977 0.00355 147 4ZZ -0.00377 0.00660 0.00001 0.01125 -0.00504 148 4XY 0.00008 -0.00013 -0.01002 -0.00025 -0.00030 149 4XZ 0.00010 -0.00011 -0.01045 -0.00047 -0.00032 150 4YZ -0.00536 0.00973 -0.00040 -0.00065 0.00891 6 7 8 9 10 6 3S 0.29833 7 3PX -0.00251 0.09531 8 3PY -0.01137 0.00803 0.08065 9 3PZ -0.01173 0.00177 -0.02799 0.04626 10 4XX -0.00335 0.00035 -0.00763 0.00217 0.00138 11 4YY -0.00668 -0.00038 0.00157 -0.00058 0.00013 12 4ZZ -0.01007 0.00013 0.00717 -0.00060 -0.00072 13 4XY 0.00032 -0.00947 -0.00072 -0.00034 -0.00004 14 4XZ 0.00010 0.00147 -0.00020 0.00011 0.00003 15 4YZ -0.00458 -0.00020 -0.00148 0.00716 -0.00025 16 2 H 1S 0.12173 -0.10529 -0.07051 0.01303 0.00435 17 2S 0.03614 -0.07035 -0.04257 0.01061 0.00422 18 3PX 0.00893 -0.00148 -0.00340 0.00049 0.00012 19 3PY 0.00520 -0.00331 0.00064 -0.00052 -0.00021 20 3PZ -0.00124 -0.00029 -0.00103 0.00201 0.00008 21 3 H 1S 0.11250 0.00217 0.08627 -0.08463 -0.01014 22 2S 0.03029 0.00064 0.06317 -0.06433 -0.00661 23 3PX -0.00014 0.00359 0.00031 0.00011 0.00003 24 3PY -0.00692 0.00001 0.00043 0.00136 0.00002 25 3PZ 0.00728 0.00007 0.00304 -0.00229 -0.00052 26 4 H 1S 0.11604 0.10498 -0.05555 0.01905 0.00544 27 2S 0.03433 0.07857 -0.03984 0.01465 0.00539 28 3PX -0.00872 -0.00119 0.00280 -0.00068 -0.00013 29 3PY 0.00490 0.00367 0.00090 -0.00041 -0.00018 30 3PZ -0.00129 0.00040 -0.00128 0.00204 0.00009 31 5 C 1S 0.01149 0.00004 -0.00594 0.00866 -0.00004 32 2S -0.01600 0.00028 0.01020 -0.01313 -0.00048 33 2PX -0.00765 -0.02401 -0.00081 -0.00051 -0.00014 34 2PY 0.03065 0.00149 0.00714 -0.00477 0.00050 35 2PZ 0.05749 -0.00018 0.00372 0.03147 0.00141 36 3S -0.01456 -0.00275 0.01633 -0.02186 -0.00116 37 3PX -0.00275 -0.01660 0.00022 -0.00038 -0.00012 38 3PY 0.01637 0.00022 0.00619 -0.00239 -0.00026 39 3PZ 0.02182 0.00037 0.00241 0.01325 0.00014 40 4XX -0.00116 -0.00011 -0.00026 -0.00014 0.00005 41 4YY 0.00087 -0.00007 -0.00103 -0.00128 0.00022 42 4ZZ 0.00070 0.00006 0.00048 0.00220 -0.00031 43 4XY 0.00050 -0.00012 0.00012 0.00013 -0.00001 44 4XZ -0.00004 0.00023 -0.00009 -0.00007 0.00001 45 4YZ 0.00496 0.00006 0.00039 0.00336 0.00007 46 6 H 1S -0.02109 -0.01034 -0.00077 -0.00566 -0.00009 47 2S -0.01382 -0.00172 -0.00524 -0.00248 0.00043 48 3PX 0.00096 0.00024 -0.00007 0.00027 0.00002 49 3PY -0.00043 -0.00040 0.00025 -0.00023 -0.00001 50 3PZ 0.00074 -0.00040 0.00035 0.00041 -0.00002 51 7 H 1S 0.03774 0.00071 0.00910 0.01613 0.00029 52 2S 0.03404 0.00100 0.00369 0.02327 0.00020 53 3PX -0.00018 -0.00040 -0.00007 -0.00002 0.00000 54 3PY 0.00025 0.00002 0.00003 -0.00017 -0.00002 55 3PZ -0.00097 -0.00003 -0.00057 0.00007 0.00001 56 8 H 1S -0.01315 0.00907 0.00042 -0.00429 -0.00001 57 2S -0.00957 0.00134 -0.00273 -0.00126 0.00029 58 3PX -0.00064 0.00019 0.00012 -0.00025 -0.00002 59 3PY -0.00036 0.00045 0.00027 -0.00016 -0.00001 60 3PZ 0.00086 0.00031 0.00026 0.00040 -0.00001 61 9 C 1S 0.00977 0.00917 0.00759 0.00000 -0.00107 62 2S -0.01255 -0.01504 -0.01215 0.00078 0.00189 63 2PX -0.00313 0.00743 0.02174 -0.00087 -0.00053 64 2PY 0.03720 0.01735 0.00686 0.02117 -0.00260 65 2PZ 0.05058 -0.00393 0.01645 0.00421 -0.00163 66 3S -0.00619 -0.02818 -0.01771 0.00629 0.00308 67 3PX -0.00828 0.00367 0.01045 -0.00472 -0.00054 68 3PY 0.01249 0.00942 -0.00055 0.01119 -0.00128 69 3PZ 0.02462 -0.00679 0.00677 0.00238 -0.00119 70 4XX -0.00267 -0.00034 -0.00176 -0.00143 0.00026 71 4YY -0.00036 0.00038 0.00110 0.00057 -0.00021 72 4ZZ 0.00310 0.00122 0.00159 0.00077 -0.00024 73 4XY -0.00130 -0.00065 -0.00049 -0.00024 -0.00016 74 4XZ -0.00056 0.00024 0.00087 0.00115 -0.00020 75 4YZ 0.00333 0.00123 0.00223 0.00172 -0.00033 76 10 H 1S -0.01729 0.00120 -0.01037 0.00258 0.00067 77 2S -0.01173 0.00144 -0.00344 -0.00366 -0.00022 78 3PX 0.00009 0.00010 0.00023 0.00011 0.00002 79 3PY 0.00107 0.00020 0.00031 0.00042 -0.00005 80 3PZ -0.00025 -0.00008 -0.00049 0.00057 0.00003 81 11 H 1S 0.03775 0.00200 0.01214 0.01387 -0.00198 82 2S 0.03252 0.01122 0.02050 0.01297 -0.00273 83 3PX -0.00073 0.00012 0.00013 -0.00021 0.00001 84 3PY -0.00075 0.00044 -0.00006 -0.00008 -0.00001 85 3PZ -0.00035 0.00012 0.00013 -0.00034 0.00001 86 12 H 1S -0.01895 -0.00609 0.00136 -0.00804 0.00181 87 2S -0.01242 0.00271 -0.00155 -0.00522 0.00151 88 3PX 0.00095 0.00043 0.00028 0.00031 -0.00009 89 3PY -0.00011 -0.00036 0.00032 0.00007 -0.00003 90 3PZ 0.00059 -0.00032 0.00037 0.00011 -0.00004 91 13 C 1S 0.00899 -0.00806 0.00755 -0.00043 -0.00110 92 2S -0.01015 0.01228 -0.01320 0.00139 0.00205 93 2PX -0.03069 0.01708 -0.01160 -0.00632 0.00229 94 2PY 0.01248 -0.01053 0.01639 0.01840 -0.00220 95 2PZ 0.05403 0.00244 0.02867 0.00902 -0.00181 96 3S -0.00900 0.02358 -0.01215 0.00787 0.00293 97 3PX -0.01120 0.01426 -0.00273 0.00162 0.00184 98 3PY 0.00267 -0.00710 -0.00103 0.00932 -0.00060 99 3PZ 0.02218 0.00218 0.00736 0.00325 -0.00116 100 4XX -0.00029 -0.00011 -0.00326 -0.00152 0.00014 101 4YY -0.00124 0.00027 0.00205 0.00054 -0.00012 102 4ZZ 0.00155 -0.00080 0.00218 0.00066 -0.00024 103 4XY 0.00239 -0.00056 0.00057 0.00036 0.00016 104 4XZ 0.00133 0.00063 0.00115 -0.00078 0.00030 105 4YZ 0.00454 -0.00108 0.00456 0.00229 -0.00024 106 14 H 1S 0.03158 0.00058 0.02759 0.01633 -0.00150 107 2S 0.03050 -0.00521 0.03821 0.01617 -0.00230 108 3PX 0.00038 0.00032 0.00013 0.00007 0.00003 109 3PY -0.00089 -0.00030 -0.00011 -0.00019 -0.00001 110 3PZ -0.00005 -0.00018 -0.00022 -0.00039 0.00001 111 15 H 1S -0.03101 0.00120 -0.01647 -0.00194 0.00081 112 2S -0.02618 -0.00057 -0.01143 -0.00836 -0.00021 113 3PX -0.00059 0.00017 -0.00024 -0.00030 0.00000 114 3PY 0.00088 -0.00005 0.00060 0.00045 -0.00006 115 3PZ -0.00070 0.00016 -0.00035 0.00048 0.00005 116 16 O 1S 0.00589 -0.00235 -0.00693 -0.00105 -0.00056 117 2S -0.01059 0.00633 0.01372 0.00140 0.00143 118 2PX -0.01192 0.00500 0.00474 -0.00366 0.00248 119 2PY 0.04175 -0.01115 -0.03558 -0.00779 -0.00128 120 2PZ -0.02711 -0.00337 -0.05583 -0.01284 -0.00259 121 3S -0.02573 0.00857 0.02324 0.00659 0.00222 122 3PX -0.00780 0.00057 0.00139 -0.00022 0.00148 123 3PY 0.02712 -0.00706 -0.02448 -0.00537 -0.00073 124 3PZ -0.02436 -0.00325 -0.04279 -0.01026 -0.00174 125 4XX -0.00081 0.00099 -0.00018 -0.00050 0.00010 126 4YY 0.00333 -0.00068 -0.00194 -0.00039 -0.00017 127 4ZZ 0.00038 0.00015 0.00053 -0.00034 -0.00007 128 4XY -0.00106 0.00074 0.00037 -0.00003 0.00013 129 4XZ 0.00028 0.00066 0.00039 0.00000 -0.00003 130 4YZ -0.00001 -0.00068 -0.00180 -0.00022 -0.00015 131 17 H 1S 0.01333 -0.00450 -0.00962 0.00002 -0.00110 132 2S 0.00633 -0.00334 -0.00766 0.00003 -0.00042 133 3PX 0.00106 -0.00042 -0.00056 0.00007 -0.00005 134 3PY 0.00069 -0.00021 -0.00066 -0.00027 0.00001 135 3PZ -0.00081 -0.00021 -0.00182 -0.00039 -0.00009 136 18 N 1S 0.02117 0.00051 -0.00019 -0.00159 0.00314 137 2S -0.05395 -0.00049 0.00120 0.00365 -0.00655 138 2PX 0.00002 -0.01574 0.00614 0.00381 -0.00069 139 2PY -0.02289 -0.00211 -0.04920 -0.04043 0.01015 140 2PZ -0.04194 0.00128 -0.04157 -0.07259 0.01073 141 3S -0.09034 -0.00685 -0.00546 0.00621 -0.00806 142 3PX -0.00295 -0.00179 0.00488 0.00303 -0.00023 143 3PY 0.00205 -0.00371 -0.02839 -0.02769 0.00518 144 3PZ -0.00289 0.00433 -0.01989 -0.03951 0.00658 145 4XX -0.00373 0.00006 -0.00187 -0.00080 0.00058 146 4YY 0.00112 0.00000 -0.00422 0.00263 0.00042 147 4ZZ 0.00750 0.00017 0.00609 -0.00213 -0.00068 148 4XY 0.00041 -0.00499 -0.00026 -0.00004 -0.00003 149 4XZ -0.00029 -0.00538 -0.00072 -0.00029 -0.00001 150 4YZ 0.01045 -0.00026 -0.00038 0.00374 -0.00019 11 12 13 14 15 11 4YY 0.00057 12 4ZZ 0.00029 0.00164 13 4XY 0.00004 -0.00002 0.00116 14 4XZ -0.00001 -0.00004 0.00002 0.00022 15 4YZ 0.00013 0.00046 -0.00002 -0.00001 0.00180 16 2 H 1S -0.00348 -0.00957 0.01084 -0.00130 -0.00074 17 2S -0.00121 -0.00555 0.00782 -0.00052 -0.00036 18 3PX -0.00026 -0.00051 0.00015 -0.00001 -0.00004 19 3PY -0.00010 -0.00006 0.00033 -0.00006 -0.00003 20 3PZ -0.00002 0.00002 0.00003 0.00000 0.00034 21 3 H 1S -0.00078 0.00254 0.00013 -0.00022 -0.01198 22 2S 0.00022 0.00370 0.00022 -0.00018 -0.00938 23 3PX -0.00001 0.00000 -0.00035 0.00006 -0.00001 24 3PY 0.00015 0.00031 -0.00001 -0.00001 0.00031 25 3PZ -0.00010 0.00007 0.00000 -0.00001 -0.00022 26 4 H 1S -0.00436 -0.00953 -0.01078 0.00191 -0.00086 27 2S -0.00189 -0.00609 -0.00854 0.00108 -0.00045 28 3PX 0.00027 0.00049 0.00011 -0.00004 0.00003 29 3PY -0.00012 -0.00006 -0.00036 0.00006 -0.00003 30 3PZ -0.00002 0.00001 -0.00006 0.00001 0.00035 31 5 C 1S -0.00005 -0.00121 -0.00006 -0.00001 0.00126 32 2S -0.00054 0.00252 0.00007 0.00002 -0.00289 33 2PX -0.00009 -0.00009 -0.00061 0.00054 -0.00016 34 2PY -0.00289 0.00243 0.00009 0.00005 -0.00038 35 2PZ 0.00440 -0.00888 -0.00018 -0.00003 0.00595 36 3S 0.00085 0.00072 0.00050 0.00004 -0.00496 37 3PX -0.00007 0.00007 -0.00012 -0.00023 -0.00006 38 3PY -0.00103 0.00048 0.00012 0.00009 -0.00038 39 3PZ 0.00129 -0.00222 -0.00014 -0.00007 0.00335 40 4XX 0.00022 -0.00031 -0.00001 -0.00001 -0.00007 41 4YY 0.00009 -0.00029 0.00002 0.00001 -0.00022 42 4ZZ -0.00029 0.00061 -0.00001 -0.00001 0.00065 43 4XY 0.00002 -0.00001 0.00028 0.00015 0.00003 44 4XZ -0.00001 0.00001 -0.00015 -0.00019 -0.00001 45 4YZ 0.00022 -0.00065 -0.00003 -0.00001 0.00042 46 6 H 1S 0.00089 -0.00042 -0.00087 -0.00007 -0.00147 47 2S 0.00079 -0.00118 -0.00144 -0.00024 -0.00066 48 3PX -0.00003 -0.00003 0.00000 0.00000 0.00007 49 3PY -0.00002 0.00005 -0.00002 0.00000 -0.00004 50 3PZ 0.00007 -0.00009 0.00005 -0.00001 0.00010 51 7 H 1S 0.00079 -0.00236 -0.00009 -0.00001 0.00308 52 2S 0.00043 -0.00191 -0.00020 -0.00004 0.00432 53 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 54 3PY -0.00008 0.00009 0.00000 0.00000 -0.00004 55 3PZ 0.00003 -0.00003 0.00000 0.00000 0.00001 56 8 H 1S 0.00110 -0.00042 0.00087 0.00010 -0.00113 57 2S 0.00088 -0.00095 0.00136 0.00038 -0.00045 58 3PX 0.00004 0.00002 -0.00001 0.00000 -0.00005 59 3PY -0.00001 0.00006 0.00002 0.00000 -0.00004 60 3PZ 0.00007 -0.00009 -0.00005 0.00000 0.00010 61 9 C 1S -0.00068 0.00047 -0.00115 -0.00038 0.00012 62 2S 0.00113 -0.00164 0.00275 0.00097 -0.00012 63 2PX -0.00305 0.00244 -0.00419 -0.00381 -0.00100 64 2PY -0.00271 0.00307 -0.00505 -0.00356 -0.00128 65 2PZ -0.00117 0.00117 -0.00294 -0.00045 -0.00014 66 3S 0.00008 -0.00271 0.00355 -0.00020 -0.00159 67 3PX -0.00047 0.00128 -0.00155 -0.00123 0.00026 68 3PY -0.00101 0.00167 -0.00197 -0.00093 0.00046 69 3PZ -0.00040 0.00051 -0.00099 -0.00028 0.00036 70 4XX 0.00031 -0.00036 0.00006 0.00003 0.00011 71 4YY -0.00013 0.00035 0.00006 0.00013 0.00023 72 4ZZ -0.00021 0.00024 -0.00031 -0.00020 -0.00015 73 4XY 0.00023 0.00013 0.00038 0.00035 0.00034 74 4XZ 0.00012 0.00006 0.00000 0.00000 0.00037 75 4YZ 0.00004 0.00012 -0.00026 -0.00001 0.00042 76 10 H 1S -0.00035 0.00025 0.00092 -0.00060 -0.00128 77 2S -0.00069 0.00107 0.00037 -0.00054 -0.00174 78 3PX -0.00004 0.00002 -0.00007 -0.00006 0.00002 79 3PY -0.00005 0.00005 -0.00011 -0.00003 0.00003 80 3PZ -0.00001 0.00000 0.00001 -0.00003 0.00002 81 11 H 1S -0.00114 0.00173 -0.00256 -0.00103 0.00044 82 2S -0.00095 0.00241 -0.00296 -0.00078 0.00136 83 3PX -0.00003 0.00003 -0.00006 -0.00005 -0.00002 84 3PY -0.00001 0.00003 -0.00001 -0.00002 -0.00002 85 3PZ 0.00002 -0.00003 0.00003 0.00003 0.00002 86 12 H 1S -0.00006 -0.00109 0.00005 -0.00075 -0.00040 87 2S -0.00010 -0.00114 -0.00121 -0.00087 -0.00026 88 3PX -0.00004 0.00007 -0.00008 -0.00004 -0.00001 89 3PY -0.00003 0.00006 -0.00001 -0.00007 -0.00001 90 3PZ -0.00001 0.00004 -0.00003 -0.00001 0.00002 91 13 C 1S -0.00064 0.00029 0.00107 0.00037 0.00021 92 2S 0.00096 -0.00138 -0.00273 -0.00104 -0.00032 93 2PX 0.00278 -0.00326 -0.00529 -0.00391 0.00043 94 2PY -0.00220 0.00250 0.00460 0.00360 -0.00101 95 2PZ -0.00081 0.00124 0.00282 0.00028 0.00038 96 3S -0.00040 -0.00215 -0.00311 0.00022 -0.00165 97 3PX 0.00043 -0.00187 -0.00247 -0.00090 -0.00073 98 3PY -0.00071 0.00104 0.00185 0.00110 0.00048 99 3PZ -0.00025 0.00033 0.00121 0.00020 0.00041 100 4XX 0.00033 -0.00032 -0.00009 -0.00006 0.00018 101 4YY -0.00016 0.00034 -0.00007 -0.00010 0.00016 102 4ZZ -0.00018 0.00021 0.00029 0.00019 -0.00013 103 4XY -0.00017 -0.00014 0.00042 0.00042 -0.00034 104 4XZ -0.00012 -0.00003 -0.00008 -0.00001 -0.00036 105 4YZ 0.00005 0.00014 0.00014 -0.00005 0.00047 106 14 H 1S -0.00086 0.00169 0.00195 0.00081 0.00078 107 2S -0.00071 0.00252 0.00206 0.00053 0.00179 108 3PX 0.00002 -0.00005 -0.00009 -0.00005 0.00001 109 3PY -0.00002 0.00003 0.00001 0.00002 -0.00002 110 3PZ 0.00002 -0.00004 -0.00002 -0.00003 0.00001 111 15 H 1S -0.00045 0.00005 -0.00070 0.00079 -0.00167 112 2S -0.00076 0.00081 0.00019 0.00082 -0.00223 113 3PX 0.00004 -0.00003 -0.00006 -0.00005 -0.00003 114 3PY -0.00004 0.00005 0.00009 0.00004 0.00005 115 3PZ -0.00001 0.00001 -0.00002 0.00003 0.00001 116 16 O 1S 0.00015 0.00009 0.00013 -0.00007 0.00012 117 2S -0.00027 -0.00013 -0.00053 0.00015 -0.00039 118 2PX -0.00018 -0.00068 0.00046 0.00090 -0.00075 119 2PY 0.00045 -0.00059 0.00076 0.00075 0.00051 120 2PZ 0.00005 -0.00065 0.00226 0.00092 -0.00124 121 3S -0.00029 -0.00019 0.00012 0.00072 -0.00049 122 3PX -0.00009 -0.00046 0.00076 0.00076 -0.00035 123 3PY 0.00045 -0.00067 0.00035 0.00031 0.00033 124 3PZ 0.00010 -0.00055 0.00148 0.00064 -0.00098 125 4XX 0.00007 -0.00011 -0.00027 -0.00017 -0.00001 126 4YY -0.00002 0.00004 0.00008 0.00009 0.00002 127 4ZZ -0.00001 0.00002 -0.00002 -0.00001 -0.00003 128 4XY 0.00000 -0.00001 -0.00002 0.00007 -0.00005 129 4XZ 0.00000 0.00004 -0.00001 0.00002 -0.00002 130 4YZ -0.00001 -0.00002 0.00018 0.00003 0.00000 131 17 H 1S 0.00020 0.00004 -0.00031 -0.00050 0.00050 132 2S 0.00016 -0.00023 -0.00027 -0.00057 0.00027 133 3PX -0.00001 0.00002 0.00005 0.00004 0.00002 134 3PY 0.00000 -0.00002 0.00005 0.00004 -0.00001 135 3PZ 0.00000 -0.00002 0.00008 0.00003 -0.00003 136 18 N 1S -0.00055 -0.00418 0.00009 0.00014 -0.00591 137 2S 0.00177 0.00997 -0.00022 -0.00029 0.01332 138 2PX 0.00014 0.00053 0.01020 0.00976 0.00060 139 2PY 0.00904 -0.01622 0.00049 0.00058 -0.00720 140 2PZ -0.00441 -0.00143 0.00052 0.00042 -0.02059 141 3S 0.00300 0.01336 0.00016 -0.00056 0.01774 142 3PX -0.00001 0.00034 0.00510 0.00582 0.00035 143 3PY 0.00528 -0.00962 0.00046 0.00025 -0.00450 144 3PZ -0.00311 -0.00135 -0.00009 0.00023 -0.01194 145 4XX 0.00023 -0.00055 -0.00004 -0.00002 -0.00027 146 4YY -0.00014 -0.00042 0.00002 0.00004 -0.00008 147 4ZZ -0.00023 0.00039 0.00000 -0.00002 -0.00038 148 4XY 0.00005 -0.00001 0.00081 0.00016 0.00001 149 4XZ 0.00001 0.00000 0.00032 -0.00009 -0.00003 150 4YZ -0.00013 -0.00032 -0.00002 -0.00001 0.00071 16 17 18 19 20 16 2 H 1S 0.21166 17 2S 0.12663 0.08858 18 3PX 0.00734 0.00331 0.00041 19 3PY 0.00520 0.00286 0.00017 0.00024 20 3PZ 0.00077 0.00086 0.00000 -0.00001 0.00010 21 3 H 1S -0.02176 -0.03233 0.00040 0.00305 -0.00379 22 2S -0.03489 -0.02927 -0.00117 0.00130 -0.00279 23 3PX -0.00398 -0.00259 -0.00006 -0.00013 -0.00001 24 3PY -0.00310 -0.00114 -0.00022 -0.00012 0.00007 25 3PZ 0.00044 -0.00102 0.00012 0.00018 -0.00011 26 4 H 1S -0.02246 -0.03238 0.00413 -0.00227 0.00012 27 2S -0.03754 -0.02941 0.00145 -0.00266 0.00021 28 3PX -0.00425 -0.00152 -0.00035 -0.00009 -0.00001 29 3PY -0.00259 -0.00259 0.00008 -0.00002 -0.00004 30 3PZ -0.00003 0.00007 0.00001 -0.00005 0.00009 31 5 C 1S 0.00347 0.00036 0.00015 0.00022 -0.00006 32 2S -0.00837 -0.00314 -0.00043 -0.00029 -0.00026 33 2PX 0.00771 -0.00370 0.00030 0.00046 -0.00071 34 2PY 0.00198 -0.00336 0.00021 0.00028 -0.00066 35 2PZ 0.01373 0.00636 0.00060 0.00026 0.00082 36 3S -0.01315 -0.00956 -0.00064 -0.00037 -0.00086 37 3PX 0.00907 0.00134 0.00019 0.00045 -0.00031 38 3PY 0.00042 -0.00272 0.00012 0.00027 -0.00026 39 3PZ 0.00428 0.00126 0.00025 0.00017 0.00040 40 4XX -0.00001 0.00029 -0.00002 -0.00001 0.00001 41 4YY 0.00110 0.00088 0.00004 -0.00001 -0.00007 42 4ZZ -0.00042 -0.00096 0.00002 0.00006 0.00009 43 4XY 0.00087 0.00136 -0.00001 0.00002 0.00005 44 4XZ -0.00010 -0.00039 0.00000 0.00000 0.00000 45 4YZ 0.00113 0.00044 0.00005 0.00004 0.00010 46 6 H 1S -0.00129 -0.00344 -0.00004 -0.00009 -0.00035 47 2S -0.00335 -0.00484 0.00011 -0.00026 -0.00024 48 3PX 0.00007 -0.00003 0.00001 0.00001 0.00000 49 3PY -0.00011 -0.00020 -0.00001 0.00000 -0.00002 50 3PZ 0.00035 0.00022 0.00000 0.00002 0.00001 51 7 H 1S 0.00462 0.00005 0.00027 0.00023 0.00037 52 2S 0.00609 0.00117 0.00034 0.00026 0.00070 53 3PX 0.00008 -0.00016 0.00001 0.00001 -0.00001 54 3PY -0.00004 -0.00009 0.00000 0.00001 -0.00001 55 3PZ 0.00006 0.00012 0.00000 -0.00001 0.00001 56 8 H 1S -0.00362 0.00607 -0.00034 -0.00036 0.00049 57 2S 0.00607 0.01233 -0.00011 0.00006 0.00055 58 3PX -0.00034 -0.00011 -0.00001 -0.00002 0.00000 59 3PY -0.00036 0.00006 -0.00002 -0.00001 0.00002 60 3PZ -0.00049 -0.00055 0.00000 -0.00002 0.00000 61 9 C 1S -0.00792 -0.00587 0.00001 -0.00004 -0.00013 62 2S 0.01818 0.01596 0.00011 0.00015 0.00026 63 2PX -0.02100 -0.02338 -0.00045 -0.00003 -0.00007 64 2PY -0.02540 -0.03704 -0.00007 -0.00011 0.00031 65 2PZ -0.01202 -0.02533 0.00001 0.00032 0.00014 66 3S 0.03951 0.02941 0.00047 0.00056 0.00057 67 3PX -0.01310 -0.01156 -0.00037 -0.00012 -0.00021 68 3PY -0.01185 -0.01555 0.00005 -0.00015 0.00025 69 3PZ -0.00029 -0.01009 0.00021 0.00038 0.00009 70 4XX 0.00149 0.00200 0.00003 -0.00003 -0.00004 71 4YY -0.00112 -0.00059 -0.00003 0.00002 0.00004 72 4ZZ -0.00202 -0.00257 -0.00002 0.00002 0.00000 73 4XY 0.00049 0.00118 -0.00001 0.00002 0.00001 74 4XZ -0.00100 -0.00065 -0.00004 0.00001 0.00005 75 4YZ -0.00275 -0.00275 -0.00004 0.00001 0.00007 76 10 H 1S 0.00529 0.00659 0.00003 -0.00010 0.00000 77 2S -0.00003 0.00017 -0.00001 -0.00002 -0.00030 78 3PX -0.00019 -0.00025 0.00000 0.00000 0.00000 79 3PY -0.00047 -0.00070 0.00000 0.00000 0.00001 80 3PZ 0.00015 0.00000 0.00000 -0.00001 0.00002 81 11 H 1S -0.01538 -0.02540 -0.00015 0.00022 0.00044 82 2S -0.02758 -0.02961 -0.00053 0.00007 0.00039 83 3PX -0.00041 -0.00038 -0.00001 -0.00001 -0.00001 84 3PY -0.00029 0.00003 -0.00001 -0.00001 -0.00001 85 3PZ 0.00011 0.00040 0.00000 0.00000 -0.00001 86 12 H 1S 0.00532 0.00666 -0.00006 -0.00003 -0.00010 87 2S -0.00106 0.00054 0.00007 -0.00027 -0.00013 88 3PX -0.00051 -0.00062 0.00000 0.00000 0.00000 89 3PY -0.00003 -0.00022 -0.00001 0.00001 0.00000 90 3PZ -0.00014 -0.00037 -0.00001 0.00001 0.00001 91 13 C 1S 0.00249 0.00234 0.00012 0.00014 0.00017 92 2S -0.00628 -0.00809 0.00005 -0.00066 -0.00040 93 2PX -0.00969 0.00345 -0.00012 -0.00052 0.00001 94 2PY 0.01217 0.02358 -0.00004 0.00106 0.00073 95 2PZ 0.00332 0.01039 -0.00009 0.00066 0.00015 96 3S -0.01451 -0.00802 -0.00001 -0.00105 -0.00013 97 3PX -0.00843 0.00319 -0.00037 -0.00025 0.00035 98 3PY 0.01049 0.01041 0.00021 0.00038 0.00037 99 3PZ 0.00232 0.00187 0.00028 0.00022 0.00002 100 4XX 0.00057 -0.00122 0.00012 -0.00013 -0.00012 101 4YY -0.00104 0.00008 -0.00012 0.00009 0.00012 102 4ZZ 0.00048 0.00128 -0.00002 0.00010 0.00004 103 4XY 0.00107 0.00117 -0.00004 0.00003 0.00003 104 4XZ -0.00009 0.00128 -0.00008 0.00001 -0.00003 105 4YZ 0.00026 0.00143 -0.00011 0.00017 0.00010 106 14 H 1S 0.00083 0.01271 -0.00052 0.00092 0.00054 107 2S -0.00143 0.01267 -0.00100 0.00133 0.00078 108 3PX -0.00018 0.00001 0.00000 0.00000 0.00000 109 3PY 0.00001 0.00006 -0.00001 0.00000 0.00001 110 3PZ 0.00004 -0.00025 0.00001 -0.00001 -0.00001 111 15 H 1S -0.00026 -0.00125 0.00016 -0.00030 -0.00006 112 2S -0.00041 -0.00231 0.00019 -0.00015 -0.00018 113 3PX -0.00020 -0.00018 0.00000 -0.00001 -0.00001 114 3PY 0.00009 0.00036 -0.00001 0.00002 0.00002 115 3PZ 0.00003 0.00023 -0.00001 0.00000 0.00001 116 16 O 1S 0.00302 -0.00631 0.00069 -0.00043 -0.00056 117 2S -0.00846 0.00837 -0.00156 0.00057 0.00098 118 2PX -0.00192 0.00569 -0.00112 0.00029 0.00064 119 2PY 0.00903 -0.04091 0.00262 -0.00184 -0.00252 120 2PZ 0.01374 -0.02275 0.00286 -0.00153 -0.00078 121 3S -0.00799 0.02779 -0.00253 0.00125 0.00206 122 3PX 0.00204 0.00714 -0.00063 0.00022 0.00048 123 3PY 0.00709 -0.02532 0.00178 -0.00119 -0.00163 124 3PZ 0.01008 -0.01711 0.00208 -0.00116 -0.00059 125 4XX -0.00095 -0.00067 -0.00002 -0.00003 -0.00001 126 4YY 0.00042 -0.00294 0.00019 -0.00011 -0.00018 127 4ZZ -0.00032 -0.00025 0.00001 0.00001 -0.00002 128 4XY -0.00089 -0.00014 -0.00009 -0.00001 0.00003 129 4XZ -0.00077 -0.00039 -0.00002 -0.00002 0.00000 130 4YZ 0.00126 -0.00037 0.00013 -0.00003 -0.00002 131 17 H 1S 0.00268 -0.01092 0.00091 -0.00048 -0.00073 132 2S 0.00431 -0.00436 0.00066 -0.00026 -0.00041 133 3PX 0.00017 -0.00079 0.00004 -0.00003 -0.00004 134 3PY 0.00035 -0.00060 0.00005 -0.00003 -0.00004 135 3PZ 0.00057 -0.00067 0.00010 -0.00004 -0.00002 136 18 N 1S 0.00680 0.00615 -0.00006 -0.00034 -0.00045 137 2S -0.01884 -0.01450 -0.00022 0.00041 0.00082 138 2PX 0.01787 0.03610 -0.00036 0.00061 0.00062 139 2PY 0.03088 0.03703 0.00054 -0.00170 -0.00206 140 2PZ 0.02110 0.02754 0.00012 -0.00194 -0.00318 141 3S -0.02924 -0.02557 -0.00065 -0.00025 0.00079 142 3PX 0.00228 0.01713 -0.00040 0.00015 0.00040 143 3PY 0.02211 0.01842 0.00079 -0.00086 -0.00159 144 3PZ 0.01554 0.01963 0.00025 -0.00082 -0.00177 145 4XX 0.00030 0.00115 -0.00007 -0.00011 -0.00003 146 4YY 0.00360 0.00264 0.00016 -0.00003 0.00011 147 4ZZ -0.00202 -0.00257 -0.00002 0.00018 -0.00012 148 4XY 0.00583 0.00473 0.00005 0.00018 0.00006 149 4XZ 0.00505 0.00264 0.00008 0.00016 -0.00001 150 4YZ 0.00385 0.00107 0.00027 0.00018 0.00013 21 22 23 24 25 21 3 H 1S 0.21465 22 2S 0.14340 0.10642 23 3PX -0.00004 -0.00007 0.00014 24 3PY -0.00391 -0.00178 0.00000 0.00021 25 3PZ 0.00801 0.00461 0.00000 -0.00018 0.00038 26 4 H 1S -0.02245 -0.03784 0.00400 -0.00304 0.00041 27 2S -0.03674 -0.03418 0.00304 -0.00117 -0.00115 28 3PX -0.00040 0.00122 -0.00004 0.00021 -0.00012 29 3PY 0.00302 0.00124 0.00014 -0.00012 0.00018 30 3PZ -0.00399 -0.00291 0.00002 0.00007 -0.00011 31 5 C 1S -0.00743 -0.00721 0.00000 -0.00014 -0.00010 32 2S 0.01719 0.01842 -0.00001 0.00019 0.00029 33 2PX 0.00047 0.00163 -0.00035 0.00005 0.00003 34 2PY 0.00671 0.00089 0.00000 -0.00002 0.00036 35 2PZ -0.03496 -0.05428 -0.00001 0.00037 0.00013 36 3S 0.03775 0.03404 -0.00018 0.00025 0.00096 37 3PX 0.00071 0.00101 -0.00040 0.00002 0.00003 38 3PY 0.00907 0.00363 -0.00007 0.00003 0.00057 39 3PZ -0.01615 -0.02328 0.00002 0.00017 0.00007 40 4XX 0.00030 0.00020 0.00000 -0.00002 -0.00001 41 4YY 0.00078 0.00042 0.00000 -0.00008 -0.00003 42 4ZZ -0.00235 -0.00189 0.00000 0.00009 0.00003 43 4XY -0.00009 -0.00020 -0.00003 0.00000 0.00000 44 4XZ 0.00001 0.00004 0.00000 0.00000 0.00000 45 4YZ -0.00309 -0.00432 0.00000 0.00004 0.00001 46 6 H 1S 0.00579 0.00860 -0.00009 -0.00001 -0.00003 47 2S -0.00047 0.00162 0.00015 -0.00012 -0.00017 48 3PX -0.00030 -0.00046 0.00001 -0.00001 0.00000 49 3PY 0.00024 0.00027 -0.00001 0.00001 0.00000 50 3PZ -0.00032 -0.00065 -0.00002 0.00002 0.00001 51 7 H 1S -0.01571 -0.02685 0.00000 0.00043 0.00032 52 2S -0.02685 -0.03364 0.00004 0.00048 -0.00004 53 3PX 0.00000 0.00004 -0.00001 0.00000 0.00000 54 3PY 0.00043 0.00048 0.00000 -0.00002 0.00000 55 3PZ -0.00032 0.00004 0.00000 0.00000 -0.00002 56 8 H 1S 0.00462 0.00609 0.00008 -0.00004 -0.00006 57 2S 0.00005 0.00117 -0.00016 -0.00009 -0.00012 58 3PX 0.00027 0.00034 0.00001 0.00000 0.00000 59 3PY 0.00023 0.00026 0.00001 0.00001 0.00001 60 3PZ -0.00037 -0.00070 0.00001 0.00001 0.00001 61 9 C 1S 0.00395 0.00093 -0.00010 -0.00016 0.00021 62 2S -0.00946 -0.00444 -0.00011 0.00014 -0.00056 63 2PX 0.00963 0.00541 0.00016 0.00024 0.00055 64 2PY 0.00515 0.00923 0.00072 0.00075 0.00066 65 2PZ 0.01340 -0.00137 -0.00042 -0.00085 0.00043 66 3S -0.01816 -0.00983 -0.00066 0.00018 -0.00101 67 3PX 0.00681 0.00407 0.00008 0.00009 0.00030 68 3PY -0.00340 0.00013 0.00041 0.00037 0.00017 69 3PZ 0.00742 -0.00018 -0.00040 -0.00037 0.00041 70 4XX -0.00105 -0.00106 -0.00003 -0.00006 -0.00008 71 4YY -0.00012 -0.00008 0.00001 0.00003 0.00004 72 4ZZ 0.00176 0.00137 0.00004 0.00002 0.00010 73 4XY -0.00033 -0.00018 -0.00001 0.00001 0.00000 74 4XZ -0.00079 -0.00092 0.00001 0.00007 0.00004 75 4YZ 0.00002 -0.00127 0.00003 0.00000 0.00008 76 10 H 1S -0.00405 0.00713 0.00038 0.00068 -0.00014 77 2S 0.00799 0.01443 0.00020 0.00042 0.00027 78 3PX -0.00020 -0.00028 0.00000 0.00000 0.00000 79 3PY -0.00017 -0.00034 -0.00001 -0.00001 0.00000 80 3PZ -0.00076 -0.00031 0.00001 0.00003 -0.00002 81 11 H 1S 0.00553 -0.00040 0.00013 0.00003 0.00049 82 2S 0.00797 0.00015 0.00040 0.00015 0.00073 83 3PX 0.00009 0.00016 0.00000 0.00001 0.00000 84 3PY -0.00001 0.00025 0.00001 0.00002 0.00000 85 3PZ 0.00005 -0.00012 -0.00001 -0.00001 0.00000 86 12 H 1S -0.00173 -0.00330 -0.00016 -0.00017 -0.00027 87 2S -0.00374 -0.00471 0.00008 -0.00022 -0.00027 88 3PX 0.00029 0.00025 0.00001 0.00001 0.00002 89 3PY 0.00020 0.00023 -0.00001 0.00002 0.00001 90 3PZ 0.00015 -0.00005 -0.00002 -0.00001 0.00000 91 13 C 1S 0.00344 0.00013 0.00021 -0.00019 0.00015 92 2S -0.00880 -0.00305 -0.00003 0.00015 -0.00048 93 2PX -0.01017 -0.00800 0.00053 -0.00030 -0.00081 94 2PY 0.00334 0.00554 -0.00062 0.00065 0.00040 95 2PZ 0.01203 -0.00419 0.00045 -0.00087 0.00032 96 3S -0.01603 -0.00857 0.00046 0.00020 -0.00084 97 3PX -0.00712 -0.00516 0.00054 -0.00013 -0.00052 98 3PY -0.00697 -0.00309 -0.00036 0.00030 -0.00009 99 3PZ 0.00641 -0.00028 0.00016 -0.00033 0.00039 100 4XX -0.00106 -0.00098 0.00002 -0.00007 -0.00006 101 4YY 0.00013 0.00009 0.00002 0.00003 0.00004 102 4ZZ 0.00163 0.00113 -0.00003 0.00002 0.00008 103 4XY 0.00060 0.00043 0.00000 -0.00002 0.00000 104 4XZ 0.00070 0.00042 0.00006 -0.00009 -0.00008 105 4YZ -0.00019 -0.00197 0.00001 -0.00002 0.00004 106 14 H 1S 0.00409 -0.00417 0.00003 -0.00007 0.00027 107 2S 0.00697 -0.00413 -0.00001 0.00002 0.00049 108 3PX -0.00007 -0.00023 0.00002 -0.00001 -0.00001 109 3PY 0.00007 0.00028 -0.00001 0.00001 0.00000 110 3PZ 0.00003 -0.00007 0.00001 -0.00001 0.00000 111 15 H 1S -0.00265 0.00953 -0.00047 0.00071 -0.00006 112 2S 0.00983 0.01814 -0.00042 0.00050 0.00039 113 3PX 0.00025 0.00030 0.00000 0.00000 0.00001 114 3PY -0.00017 -0.00038 0.00001 0.00000 0.00000 115 3PZ -0.00070 -0.00026 -0.00001 0.00003 -0.00002 116 16 O 1S 0.00018 0.00016 -0.00023 0.00007 0.00015 117 2S 0.00079 0.00108 0.00046 -0.00010 -0.00020 118 2PX 0.00004 -0.00016 0.00018 -0.00008 -0.00020 119 2PY -0.00192 -0.00127 -0.00051 -0.00025 0.00024 120 2PZ 0.00474 0.01746 -0.00099 0.00065 0.00089 121 3S -0.00319 -0.00113 0.00066 0.00002 -0.00050 122 3PX -0.00311 -0.00186 0.00005 0.00000 -0.00025 123 3PY -0.00170 -0.00144 -0.00031 -0.00022 0.00013 124 3PZ 0.00265 0.01328 -0.00078 0.00055 0.00061 125 4XX 0.00001 -0.00009 0.00004 -0.00002 -0.00001 126 4YY 0.00037 0.00026 -0.00004 -0.00001 0.00005 127 4ZZ 0.00088 0.00048 0.00000 -0.00001 0.00004 128 4XY -0.00010 0.00007 0.00002 0.00001 -0.00002 129 4XZ 0.00025 0.00013 0.00003 0.00000 0.00000 130 4YZ 0.00025 0.00045 -0.00005 0.00001 0.00005 131 17 H 1S -0.00155 -0.00089 -0.00014 -0.00007 0.00007 132 2S -0.00261 -0.00189 -0.00015 -0.00005 -0.00003 133 3PX -0.00015 -0.00003 -0.00001 0.00000 0.00000 134 3PY 0.00006 0.00000 -0.00001 -0.00001 0.00001 135 3PZ 0.00014 0.00054 -0.00004 0.00002 0.00003 136 18 N 1S 0.00761 0.00534 0.00005 -0.00037 -0.00054 137 2S -0.01955 -0.01267 -0.00008 0.00090 0.00071 138 2PX -0.00018 -0.00046 -0.00019 0.00004 0.00000 139 2PY 0.00039 -0.00279 0.00003 -0.00182 -0.00225 140 2PZ 0.04333 0.06483 0.00011 -0.00217 -0.00276 141 3S -0.04172 -0.02360 -0.00033 0.00180 -0.00003 142 3PX -0.00119 -0.00097 0.00014 0.00005 -0.00005 143 3PY 0.01062 0.00385 -0.00010 -0.00136 -0.00079 144 3PZ 0.02704 0.03412 0.00030 -0.00175 -0.00149 145 4XX -0.00226 -0.00134 0.00001 0.00000 -0.00020 146 4YY -0.00501 -0.00333 0.00001 -0.00001 -0.00019 147 4ZZ 0.00939 0.00575 0.00000 -0.00010 0.00042 148 4XY -0.00001 0.00003 -0.00017 0.00000 0.00000 149 4XZ -0.00003 0.00015 -0.00021 0.00000 0.00000 150 4YZ -0.00213 -0.00439 -0.00001 -0.00012 0.00013 26 27 28 29 30 26 4 H 1S 0.21428 27 2S 0.14183 0.10411 28 3PX -0.00692 -0.00360 0.00037 29 3PY 0.00554 0.00319 -0.00018 0.00025 30 3PZ 0.00104 0.00094 -0.00002 -0.00001 0.00010 31 5 C 1S 0.00388 0.00099 -0.00016 0.00025 -0.00006 32 2S -0.00871 -0.00414 0.00045 -0.00032 -0.00022 33 2PX -0.00872 0.00503 0.00032 -0.00039 0.00095 34 2PY 0.00227 -0.00604 -0.00022 0.00024 -0.00079 35 2PZ 0.01496 0.00796 -0.00059 0.00035 0.00082 36 3S -0.02110 -0.01382 0.00096 -0.00043 -0.00074 37 3PX -0.01035 -0.00173 0.00024 -0.00040 0.00040 38 3PY -0.00076 -0.00524 -0.00007 0.00025 -0.00035 39 3PZ 0.00567 0.00249 -0.00027 0.00023 0.00041 40 4XX -0.00009 0.00043 0.00002 -0.00001 0.00002 41 4YY 0.00090 0.00079 -0.00003 -0.00002 -0.00007 42 4ZZ -0.00042 -0.00118 -0.00003 0.00005 0.00009 43 4XY -0.00087 -0.00144 0.00000 -0.00002 -0.00005 44 4XZ 0.00008 0.00025 0.00000 0.00000 -0.00001 45 4YZ 0.00146 0.00066 -0.00007 0.00004 0.00010 46 6 H 1S -0.00439 0.00743 0.00036 -0.00034 0.00062 47 2S 0.00743 0.01387 0.00002 0.00002 0.00055 48 3PX 0.00036 0.00002 -0.00001 0.00002 -0.00001 49 3PY -0.00034 0.00001 0.00002 -0.00001 0.00001 50 3PZ -0.00062 -0.00055 0.00001 -0.00001 0.00000 51 7 H 1S 0.00579 -0.00047 -0.00030 0.00024 0.00032 52 2S 0.00860 0.00162 -0.00046 0.00027 0.00065 53 3PX -0.00009 0.00015 0.00001 -0.00001 0.00002 54 3PY -0.00001 -0.00012 -0.00001 0.00001 -0.00002 55 3PZ 0.00003 0.00017 0.00000 0.00000 0.00001 56 8 H 1S -0.00128 -0.00334 0.00007 -0.00011 -0.00035 57 2S -0.00344 -0.00484 -0.00003 -0.00020 -0.00022 58 3PX -0.00004 0.00011 0.00001 -0.00001 0.00000 59 3PY -0.00009 -0.00026 0.00001 0.00000 -0.00002 60 3PZ 0.00035 0.00024 0.00000 0.00002 0.00001 61 9 C 1S 0.00387 0.00136 -0.00028 0.00007 0.00004 62 2S -0.00867 -0.00470 0.00031 -0.00049 -0.00011 63 2PX 0.00101 0.00998 0.00093 0.00094 0.00054 64 2PY 0.01589 0.00358 -0.00065 0.00047 0.00015 65 2PZ 0.00395 0.00103 -0.00007 0.00041 0.00007 66 3S -0.01908 -0.01257 0.00034 -0.00122 -0.00007 67 3PX -0.00265 0.00296 0.00058 0.00041 0.00012 68 3PY 0.01074 0.00373 -0.00046 0.00028 0.00022 69 3PZ -0.00300 -0.00384 -0.00004 0.00012 0.00008 70 4XX 0.00054 0.00136 -0.00001 -0.00004 -0.00002 71 4YY -0.00044 -0.00076 0.00001 0.00004 0.00004 72 4ZZ 0.00064 -0.00016 -0.00003 0.00006 -0.00001 73 4XY -0.00131 -0.00161 -0.00002 -0.00004 -0.00002 74 4XZ -0.00067 -0.00059 0.00003 0.00003 0.00006 75 4YZ 0.00090 0.00026 -0.00001 0.00011 0.00007 76 10 H 1S -0.00122 -0.00263 -0.00008 -0.00029 -0.00017 77 2S -0.00385 -0.00483 0.00001 -0.00014 -0.00031 78 3PX 0.00019 0.00033 0.00001 0.00001 0.00002 79 3PY 0.00031 0.00016 -0.00001 0.00001 0.00002 80 3PZ 0.00008 0.00001 0.00000 -0.00001 0.00001 81 11 H 1S 0.00464 -0.00128 -0.00013 0.00045 0.00021 82 2S 0.00706 0.00074 -0.00003 0.00081 0.00029 83 3PX -0.00004 0.00023 0.00002 0.00001 0.00001 84 3PY 0.00010 0.00006 0.00000 0.00000 0.00000 85 3PZ -0.00001 0.00008 0.00000 0.00000 0.00000 86 12 H 1S -0.00346 0.00703 0.00072 0.00016 0.00019 87 2S 0.00855 0.01434 0.00025 0.00034 0.00025 88 3PX 0.00018 -0.00016 -0.00002 0.00000 0.00000 89 3PY -0.00067 -0.00042 0.00003 -0.00001 0.00000 90 3PZ -0.00038 -0.00026 0.00001 -0.00001 0.00000 91 13 C 1S -0.00641 -0.00546 -0.00008 -0.00004 -0.00017 92 2S 0.01584 0.01600 0.00003 0.00016 0.00033 93 2PX 0.02966 0.03953 -0.00034 0.00018 -0.00004 94 2PY -0.02082 -0.02849 -0.00001 -0.00005 0.00031 95 2PZ -0.01194 -0.01997 -0.00005 0.00034 0.00011 96 3S 0.03468 0.02970 -0.00028 0.00067 0.00071 97 3PX 0.02344 0.02411 -0.00033 0.00033 0.00016 98 3PY -0.00882 -0.01146 -0.00010 -0.00024 0.00024 99 3PZ -0.00284 -0.00887 -0.00019 0.00030 0.00008 100 4XX 0.00146 0.00166 -0.00005 -0.00003 -0.00004 101 4YY -0.00077 -0.00046 0.00004 0.00002 0.00003 102 4ZZ -0.00180 -0.00222 0.00001 0.00002 -0.00001 103 4XY -0.00042 -0.00142 0.00000 -0.00002 -0.00002 104 4XZ 0.00151 0.00178 -0.00002 -0.00001 -0.00006 105 4YZ -0.00222 -0.00164 0.00004 0.00002 0.00006 106 14 H 1S -0.01235 -0.01653 0.00015 0.00028 0.00042 107 2S -0.02198 -0.02151 0.00043 0.00016 0.00032 108 3PX 0.00065 0.00067 -0.00001 0.00001 0.00000 109 3PY -0.00022 -0.00004 0.00001 -0.00001 -0.00001 110 3PZ 0.00012 0.00025 0.00000 -0.00001 -0.00002 111 15 H 1S 0.00483 0.00448 0.00002 -0.00010 0.00002 112 2S -0.00234 -0.00408 0.00007 -0.00006 -0.00031 113 3PX 0.00017 0.00027 0.00000 0.00000 -0.00001 114 3PY -0.00032 -0.00051 0.00000 0.00000 0.00001 115 3PZ 0.00020 0.00017 0.00000 0.00000 0.00002 116 16 O 1S -0.00170 -0.00350 -0.00004 -0.00002 0.00000 117 2S 0.00474 0.00805 0.00021 0.00011 0.00000 118 2PX 0.00188 0.00140 0.00035 -0.00007 0.00002 119 2PY -0.00264 -0.01179 -0.00031 -0.00021 -0.00014 120 2PZ -0.00880 -0.02564 -0.00033 -0.00012 0.00010 121 3S 0.00546 0.01047 0.00021 0.00001 0.00005 122 3PX -0.00071 -0.00079 0.00017 -0.00017 0.00003 123 3PY 0.00007 -0.00586 -0.00029 -0.00015 -0.00012 124 3PZ -0.00638 -0.01766 -0.00021 -0.00015 0.00005 125 4XX 0.00143 0.00176 0.00000 0.00003 0.00000 126 4YY -0.00037 -0.00120 -0.00002 0.00001 0.00000 127 4ZZ 0.00000 -0.00006 0.00000 0.00002 -0.00001 128 4XY 0.00032 0.00029 0.00003 0.00001 0.00001 129 4XZ 0.00024 0.00001 0.00000 0.00002 0.00000 130 4YZ -0.00107 -0.00174 -0.00001 -0.00002 0.00001 131 17 H 1S -0.00045 -0.00113 -0.00021 -0.00004 -0.00004 132 2S 0.00010 0.00012 -0.00016 -0.00008 0.00000 133 3PX -0.00029 -0.00042 0.00000 -0.00001 0.00000 134 3PY -0.00012 -0.00039 0.00000 -0.00001 0.00000 135 3PZ -0.00036 -0.00089 -0.00001 -0.00001 0.00000 136 18 N 1S 0.00789 0.00596 0.00003 -0.00037 -0.00053 137 2S -0.02015 -0.01387 0.00024 0.00049 0.00099 138 2PX -0.02067 -0.03272 -0.00008 -0.00022 -0.00009 139 2PY 0.02863 0.04172 -0.00021 -0.00157 -0.00195 140 2PZ 0.02101 0.02861 0.00008 -0.00202 -0.00327 141 3S -0.04264 -0.02644 0.00117 -0.00019 0.00133 142 3PX -0.00368 -0.01189 -0.00011 0.00015 0.00007 143 3PY 0.01590 0.02086 -0.00036 -0.00080 -0.00136 144 3PZ 0.02382 0.02388 -0.00048 -0.00081 -0.00192 145 4XX 0.00073 0.00204 0.00008 -0.00008 -0.00001 146 4YY 0.00364 0.00241 -0.00018 -0.00005 0.00009 147 4ZZ -0.00203 -0.00314 0.00000 0.00017 -0.00014 148 4XY -0.00596 -0.00524 0.00005 -0.00020 -0.00006 149 4XZ -0.00510 -0.00333 0.00007 -0.00019 0.00000 150 4YZ 0.00364 0.00094 -0.00028 0.00016 0.00013 31 32 33 34 35 31 5 C 1S 2.05253 32 2S -0.05904 0.31595 33 2PX 0.00093 -0.00255 0.44360 34 2PY 0.01139 -0.01935 0.00784 0.39312 35 2PZ -0.01438 0.02391 -0.00386 0.06550 0.34193 36 3S -0.17674 0.28500 -0.00504 -0.05233 0.06305 37 3PX 0.00014 -0.00045 0.20408 0.00689 -0.00140 38 3PY 0.00224 -0.00765 0.01526 0.16774 0.05297 39 3PZ -0.00208 0.00751 -0.00497 0.05176 0.11875 40 4XX -0.01415 -0.00752 0.00119 -0.01933 -0.00127 41 4YY -0.01404 -0.00792 -0.00085 0.00464 0.00099 42 4ZZ -0.01389 -0.00843 -0.00009 0.01801 -0.00397 43 4XY -0.00004 0.00008 -0.02010 -0.00069 0.00074 44 4XZ 0.00002 -0.00005 -0.00387 0.00067 0.00001 45 4YZ -0.00011 0.00058 0.00046 -0.00160 0.02281 46 6 H 1S -0.05852 0.11403 0.22931 -0.14523 -0.01755 47 2S -0.01102 0.03064 0.17217 -0.10569 -0.01580 48 3PX 0.00487 -0.00890 -0.00264 0.00672 0.00050 49 3PY -0.00297 0.00555 0.00789 0.00154 0.00100 50 3PZ -0.00050 0.00072 -0.00097 0.00212 0.00559 51 7 H 1S -0.05812 0.11353 0.00100 0.17027 0.21244 52 2S -0.01097 0.03111 -0.00157 0.12823 0.15848 53 3PX 0.00005 -0.00014 0.00777 0.00013 -0.00010 54 3PY 0.00370 -0.00660 -0.00002 0.00199 -0.00451 55 3PZ 0.00437 -0.00819 0.00003 -0.00669 -0.00514 56 8 H 1S -0.05920 0.11623 -0.22558 -0.15491 -0.00913 57 2S -0.01075 0.03051 -0.14995 -0.10201 -0.00919 58 3PX -0.00489 0.00908 -0.00317 -0.00726 -0.00020 59 3PY -0.00300 0.00567 -0.00720 0.00125 0.00121 60 3PZ -0.00047 0.00068 0.00062 0.00190 0.00540 61 9 C 1S -0.00320 0.00522 0.00874 0.00892 -0.00332 62 2S 0.00514 -0.01262 -0.02015 -0.02111 0.00739 63 2PX -0.00251 0.00659 0.00313 0.03027 -0.01382 64 2PY -0.00814 0.01880 0.02471 0.01746 -0.03113 65 2PZ 0.00816 -0.01893 -0.00659 -0.02505 0.00255 66 3S 0.01077 -0.01464 -0.05373 -0.04117 0.00361 67 3PX 0.00041 -0.00129 0.00373 0.02063 -0.00064 68 3PY -0.00597 0.00885 0.01738 0.00426 -0.02245 69 3PZ 0.00887 -0.01423 0.00735 -0.01599 0.00504 70 4XX 0.00048 -0.00164 -0.00079 -0.00319 0.00274 71 4YY -0.00061 0.00094 0.00114 0.00261 -0.00324 72 4ZZ -0.00110 0.00198 0.00173 0.00294 -0.00103 73 4XY 0.00016 -0.00029 -0.00016 0.00104 -0.00070 74 4XZ 0.00031 -0.00085 -0.00030 -0.00341 0.00393 75 4YZ 0.00113 -0.00271 -0.00310 -0.00535 0.00475 76 10 H 1S -0.00754 0.01706 0.01180 0.02562 -0.02217 77 2S -0.00705 0.01778 0.02741 0.04136 -0.02762 78 3PX 0.00017 -0.00027 0.00008 0.00033 0.00005 79 3PY 0.00009 -0.00023 0.00041 -0.00003 -0.00002 80 3PZ 0.00004 0.00002 -0.00003 -0.00001 -0.00032 81 11 H 1S 0.00366 -0.00851 -0.00452 -0.01649 0.00113 82 2S 0.00083 -0.00367 -0.00347 -0.00251 0.01087 83 3PX -0.00005 0.00010 0.00009 0.00010 -0.00053 84 3PY -0.00005 0.00043 0.00045 0.00043 -0.00096 85 3PZ -0.00028 0.00031 0.00011 0.00073 0.00094 86 12 H 1S 0.00388 -0.00853 -0.01222 -0.00538 0.01015 87 2S 0.00126 -0.00433 0.00423 -0.01010 0.00604 88 3PX -0.00021 0.00053 0.00050 0.00066 -0.00051 89 3PY 0.00016 -0.00011 -0.00086 0.00073 -0.00021 90 3PZ -0.00012 -0.00010 0.00041 -0.00073 0.00023 91 13 C 1S -0.00281 0.00394 -0.00577 0.00794 -0.00248 92 2S 0.00452 -0.01087 0.01471 -0.02014 0.00653 93 2PX 0.00744 -0.01551 0.02166 -0.02957 0.02140 94 2PY -0.00522 0.01325 -0.01587 0.01647 -0.02712 95 2PZ 0.00775 -0.01676 0.00669 -0.02646 0.00404 96 3S 0.00956 -0.01006 0.04461 -0.03450 -0.00135 97 3PX 0.00350 -0.00646 0.02756 -0.02014 0.00652 98 3PY -0.00377 0.00386 -0.01365 -0.00236 -0.01909 99 3PZ 0.00906 -0.01361 0.00193 -0.01228 0.00430 100 4XX 0.00023 -0.00112 0.00023 -0.00342 0.00264 101 4YY -0.00049 0.00060 0.00024 0.00307 -0.00296 102 4ZZ -0.00099 0.00167 -0.00129 0.00290 -0.00090 103 4XY -0.00016 0.00013 0.00055 -0.00088 0.00122 104 4XZ -0.00056 0.00163 -0.00186 0.00307 -0.00415 105 4YZ 0.00100 -0.00205 0.00208 -0.00554 0.00466 106 14 H 1S 0.00399 -0.00755 0.00437 -0.01681 0.00360 107 2S 0.00087 -0.00255 -0.00068 -0.00427 0.01422 108 3PX 0.00011 -0.00016 0.00013 -0.00004 0.00069 109 3PY 0.00001 0.00034 -0.00009 0.00053 -0.00095 110 3PZ -0.00032 0.00037 -0.00022 0.00070 0.00080 111 15 H 1S -0.00570 0.01238 -0.00526 0.02771 -0.02149 112 2S -0.00539 0.01307 -0.01275 0.04624 -0.02806 113 3PX -0.00007 0.00010 0.00060 -0.00034 0.00018 114 3PY 0.00008 -0.00020 -0.00019 0.00003 0.00006 115 3PZ 0.00006 0.00003 0.00008 0.00020 -0.00041 116 16 O 1S -0.00153 0.00399 -0.00705 -0.00155 -0.00098 117 2S 0.00355 -0.00868 0.01815 0.00489 0.00365 118 2PX 0.00366 -0.00837 0.01170 -0.00129 0.00710 119 2PY -0.00388 0.00770 -0.01869 -0.01669 0.00795 120 2PZ 0.00375 -0.01526 0.02504 0.01297 -0.00290 121 3S 0.00411 -0.01412 0.02514 0.00378 -0.00160 122 3PX 0.00284 -0.00646 0.00331 -0.00437 0.00145 123 3PY -0.00330 0.00557 -0.01221 -0.01384 0.00658 124 3PZ 0.00145 -0.00918 0.01894 0.01144 -0.00300 125 4XX 0.00024 -0.00045 0.00157 -0.00060 0.00114 126 4YY -0.00049 0.00118 -0.00115 -0.00019 0.00016 127 4ZZ -0.00024 0.00062 0.00023 0.00102 0.00056 128 4XY 0.00054 -0.00098 0.00161 0.00020 0.00028 129 4XZ -0.00005 0.00016 -0.00113 -0.00054 -0.00020 130 4YZ 0.00028 -0.00119 0.00230 0.00000 0.00042 131 17 H 1S -0.00168 0.00373 -0.00868 -0.00461 -0.00089 132 2S -0.00096 0.00226 -0.00844 -0.00671 -0.00080 133 3PX 0.00003 0.00003 -0.00049 -0.00018 -0.00015 134 3PY -0.00013 0.00023 -0.00043 -0.00034 0.00028 135 3PZ 0.00020 -0.00058 0.00102 0.00041 -0.00001 136 18 N 1S 0.00674 -0.01119 0.00221 -0.02946 0.04249 137 2S -0.00960 0.01530 -0.00369 0.06551 -0.09347 138 2PX -0.00080 0.00070 0.00550 0.00528 -0.00595 139 2PY 0.03160 -0.06439 0.00090 -0.11226 0.16014 140 2PZ -0.04618 0.09380 -0.00560 0.16117 -0.22675 141 3S 0.00349 -0.01096 -0.01815 0.08126 -0.12777 142 3PX 0.00020 -0.00045 0.01909 0.00295 -0.00522 143 3PY 0.01171 -0.02593 -0.00522 -0.06018 0.10273 144 3PZ -0.01910 0.04162 -0.01214 0.09981 -0.13175 145 4XX 0.00261 -0.00510 0.00035 -0.00516 0.00382 146 4YY -0.00037 0.00032 0.00024 -0.00977 -0.00349 147 4ZZ -0.00380 0.00664 0.00001 0.01126 0.00497 148 4XY 0.00008 -0.00013 -0.01000 -0.00024 0.00030 149 4XZ -0.00010 0.00011 0.01047 0.00047 -0.00032 150 4YZ 0.00535 -0.00971 0.00039 0.00073 0.00894 36 37 38 39 40 36 3S 0.29832 37 3PX -0.00250 0.09532 38 3PY -0.01134 0.00802 0.08079 39 3PZ 0.01176 -0.00179 0.02789 0.04612 40 4XX -0.00335 0.00035 -0.00764 -0.00215 0.00138 41 4YY -0.00666 -0.00038 0.00158 0.00061 0.00013 42 4ZZ -0.01009 0.00013 0.00716 0.00055 -0.00072 43 4XY 0.00032 -0.00948 -0.00072 0.00034 -0.00004 44 4XZ -0.00010 -0.00144 0.00021 0.00011 -0.00003 45 4YZ 0.00457 0.00020 0.00151 0.00716 0.00024 46 6 H 1S 0.11604 0.10497 -0.05562 -0.01891 0.00544 47 2S 0.03433 0.07857 -0.03989 -0.01456 0.00538 48 3PX -0.00872 -0.00119 0.00280 0.00068 -0.00013 49 3PY 0.00490 0.00367 0.00090 0.00042 -0.00018 50 3PZ 0.00128 -0.00041 0.00128 0.00203 -0.00009 51 7 H 1S 0.11250 0.00218 0.08648 0.08441 -0.01014 52 2S 0.03029 0.00065 0.06332 0.06418 -0.00661 53 3PX -0.00014 0.00359 0.00031 -0.00011 0.00003 54 3PY -0.00693 0.00001 0.00042 -0.00137 0.00002 55 3PZ -0.00726 -0.00007 -0.00305 -0.00228 0.00052 56 8 H 1S 0.12172 -0.10530 -0.07052 -0.01285 0.00435 57 2S 0.03613 -0.07037 -0.04257 -0.01050 0.00422 58 3PX 0.00893 -0.00148 -0.00340 -0.00049 0.00012 59 3PY 0.00520 -0.00331 0.00064 0.00052 -0.00021 60 3PZ 0.00122 0.00029 0.00103 0.00200 -0.00008 61 9 C 1S 0.00977 0.00917 0.00759 -0.00002 -0.00107 62 2S -0.01254 -0.01504 -0.01215 -0.00075 0.00189 63 2PX -0.00312 0.00744 0.02173 0.00082 -0.00053 64 2PY 0.03706 0.01735 0.00675 -0.02118 -0.00260 65 2PZ -0.05067 0.00389 -0.01646 0.00430 0.00164 66 3S -0.00619 -0.02818 -0.01771 -0.00625 0.00308 67 3PX -0.00828 0.00367 0.01045 0.00470 -0.00054 68 3PY 0.01242 0.00944 -0.00060 -0.01118 -0.00127 69 3PZ -0.02466 0.00677 -0.00676 0.00242 0.00120 70 4XX -0.00267 -0.00034 -0.00175 0.00143 0.00026 71 4YY -0.00037 0.00038 0.00109 -0.00057 -0.00021 72 4ZZ 0.00311 0.00122 0.00160 -0.00078 -0.00024 73 4XY -0.00130 -0.00065 -0.00049 0.00025 -0.00016 74 4XZ 0.00056 -0.00024 -0.00086 0.00115 0.00020 75 4YZ -0.00332 -0.00122 -0.00223 0.00173 0.00033 76 10 H 1S 0.03776 0.00200 0.01211 -0.01389 -0.00198 77 2S 0.03252 0.01122 0.02047 -0.01302 -0.00273 78 3PX -0.00073 0.00012 0.00013 0.00021 0.00001 79 3PY -0.00075 0.00044 -0.00006 0.00007 -0.00001 80 3PZ 0.00035 -0.00012 -0.00013 -0.00034 -0.00001 81 11 H 1S -0.01729 0.00119 -0.01038 -0.00255 0.00067 82 2S -0.01174 0.00144 -0.00343 0.00366 -0.00022 83 3PX 0.00009 0.00010 0.00023 -0.00011 0.00002 84 3PY 0.00108 0.00020 0.00031 -0.00042 -0.00005 85 3PZ 0.00024 0.00008 0.00049 0.00057 -0.00003 86 12 H 1S -0.01895 -0.00608 0.00138 0.00804 0.00181 87 2S -0.01242 0.00271 -0.00154 0.00522 0.00151 88 3PX 0.00095 0.00043 0.00028 -0.00031 -0.00009 89 3PY -0.00011 -0.00036 0.00032 -0.00007 -0.00003 90 3PZ -0.00059 0.00032 -0.00037 0.00011 0.00004 91 13 C 1S 0.00898 -0.00806 0.00754 0.00041 -0.00110 92 2S -0.01012 0.01229 -0.01318 -0.00136 0.00205 93 2PX -0.03069 0.01707 -0.01159 0.00636 0.00229 94 2PY 0.01235 -0.01054 0.01627 -0.01842 -0.00220 95 2PZ -0.05406 -0.00242 -0.02869 0.00914 0.00181 96 3S -0.00897 0.02357 -0.01215 -0.00785 0.00293 97 3PX -0.01118 0.01426 -0.00270 -0.00162 0.00183 98 3PY 0.00261 -0.00709 -0.00108 -0.00931 -0.00060 99 3PZ -0.02219 -0.00216 -0.00735 0.00328 0.00117 100 4XX -0.00029 -0.00011 -0.00326 0.00153 0.00014 101 4YY -0.00125 0.00027 0.00204 -0.00053 -0.00012 102 4ZZ 0.00157 -0.00081 0.00220 -0.00067 -0.00024 103 4XY 0.00239 -0.00056 0.00057 -0.00036 0.00016 104 4XZ -0.00134 -0.00063 -0.00115 -0.00077 -0.00030 105 4YZ -0.00453 0.00107 -0.00456 0.00230 0.00024 106 14 H 1S -0.03099 0.00119 -0.01646 0.00199 0.00081 107 2S -0.02615 -0.00058 -0.01142 0.00839 -0.00021 108 3PX -0.00059 0.00017 -0.00024 0.00030 0.00000 109 3PY 0.00088 -0.00006 0.00060 -0.00045 -0.00006 110 3PZ 0.00070 -0.00016 0.00035 0.00048 -0.00005 111 15 H 1S 0.03157 0.00059 0.02757 -0.01640 -0.00150 112 2S 0.03048 -0.00520 0.03819 -0.01627 -0.00230 113 3PX 0.00038 0.00032 0.00013 -0.00007 0.00003 114 3PY -0.00089 -0.00030 -0.00011 0.00019 -0.00001 115 3PZ 0.00005 0.00018 0.00022 -0.00039 -0.00001 116 16 O 1S 0.00590 -0.00235 -0.00691 0.00106 -0.00055 117 2S -0.01060 0.00632 0.01367 -0.00143 0.00142 118 2PX -0.01187 0.00499 0.00486 0.00362 0.00248 119 2PY 0.04181 -0.01112 -0.03550 0.00786 -0.00128 120 2PZ 0.02694 0.00346 0.05594 -0.01301 0.00260 121 3S -0.02578 0.00854 0.02315 -0.00663 0.00221 122 3PX -0.00776 0.00058 0.00149 0.00020 0.00148 123 3PY 0.02716 -0.00704 -0.02443 0.00542 -0.00073 124 3PZ 0.02423 0.00331 0.04288 -0.01039 0.00175 125 4XX -0.00081 0.00099 -0.00018 0.00050 0.00010 126 4YY 0.00333 -0.00067 -0.00194 0.00040 -0.00017 127 4ZZ 0.00039 0.00015 0.00054 0.00034 -0.00007 128 4XY -0.00106 0.00073 0.00038 0.00003 0.00013 129 4XZ -0.00028 -0.00066 -0.00039 0.00000 0.00003 130 4YZ 0.00001 0.00069 0.00180 -0.00022 0.00015 131 17 H 1S 0.01336 -0.00448 -0.00958 0.00000 -0.00110 132 2S 0.00636 -0.00332 -0.00762 -0.00001 -0.00042 133 3PX 0.00107 -0.00042 -0.00055 -0.00007 -0.00005 134 3PY 0.00069 -0.00021 -0.00066 0.00027 0.00001 135 3PZ 0.00080 0.00021 0.00182 -0.00039 0.00009 136 18 N 1S 0.02117 0.00051 -0.00018 0.00159 0.00314 137 2S -0.05396 -0.00049 0.00118 -0.00364 -0.00655 138 2PX 0.00003 -0.01574 0.00615 -0.00384 -0.00068 139 2PY -0.02280 -0.00211 -0.04902 0.04038 0.01012 140 2PZ 0.04201 -0.00127 0.04151 -0.07279 -0.01075 141 3S -0.09037 -0.00684 -0.00553 -0.00618 -0.00806 142 3PX -0.00294 -0.00179 0.00489 -0.00305 -0.00023 143 3PY 0.00204 -0.00372 -0.02830 0.02766 0.00516 144 3PZ 0.00289 -0.00432 0.01986 -0.03963 -0.00659 145 4XX -0.00373 0.00006 -0.00187 0.00081 0.00058 146 4YY 0.00108 0.00000 -0.00422 -0.00261 0.00042 147 4ZZ 0.00755 0.00017 0.00610 0.00210 -0.00068 148 4XY 0.00041 -0.00498 -0.00026 0.00004 -0.00003 149 4XZ 0.00029 0.00540 0.00072 -0.00029 0.00001 150 4YZ -0.01043 0.00026 0.00041 0.00375 0.00018 41 42 43 44 45 41 4YY 0.00057 42 4ZZ 0.00029 0.00165 43 4XY 0.00004 -0.00002 0.00116 44 4XZ 0.00001 0.00004 -0.00002 0.00022 45 4YZ -0.00012 -0.00046 0.00002 -0.00001 0.00180 46 6 H 1S -0.00435 -0.00953 -0.01078 -0.00188 0.00085 47 2S -0.00189 -0.00609 -0.00855 -0.00106 0.00044 48 3PX 0.00027 0.00049 0.00011 0.00004 -0.00003 49 3PY -0.00012 -0.00006 -0.00036 -0.00006 0.00003 50 3PZ 0.00002 -0.00001 0.00006 0.00001 0.00035 51 7 H 1S -0.00073 0.00249 0.00013 0.00022 0.01199 52 2S 0.00026 0.00366 0.00022 0.00018 0.00939 53 3PX -0.00001 0.00000 -0.00035 -0.00006 0.00001 54 3PY 0.00015 0.00031 -0.00001 0.00001 -0.00031 55 3PZ 0.00010 -0.00007 0.00000 -0.00001 -0.00022 56 8 H 1S -0.00348 -0.00958 0.01084 0.00127 0.00072 57 2S -0.00121 -0.00555 0.00782 0.00050 0.00035 58 3PX -0.00026 -0.00051 0.00015 0.00001 0.00004 59 3PY -0.00010 -0.00006 0.00033 0.00006 0.00003 60 3PZ 0.00002 -0.00002 -0.00003 0.00000 0.00034 61 9 C 1S -0.00068 0.00047 -0.00115 0.00038 -0.00012 62 2S 0.00113 -0.00164 0.00274 -0.00097 0.00012 63 2PX -0.00304 0.00243 -0.00418 0.00382 0.00102 64 2PY -0.00270 0.00306 -0.00503 0.00357 0.00129 65 2PZ 0.00118 -0.00118 0.00296 -0.00046 -0.00015 66 3S 0.00008 -0.00272 0.00355 0.00020 0.00158 67 3PX -0.00047 0.00128 -0.00155 0.00123 -0.00026 68 3PY -0.00101 0.00167 -0.00196 0.00093 -0.00045 69 3PZ 0.00041 -0.00051 0.00099 -0.00028 0.00036 70 4XX 0.00031 -0.00036 0.00006 -0.00004 -0.00011 71 4YY -0.00013 0.00035 0.00006 -0.00013 -0.00022 72 4ZZ -0.00021 0.00024 -0.00031 0.00020 0.00015 73 4XY 0.00022 0.00013 0.00038 -0.00035 -0.00034 74 4XZ -0.00012 -0.00006 0.00000 0.00000 0.00037 75 4YZ -0.00004 -0.00012 0.00026 -0.00001 0.00042 76 10 H 1S -0.00114 0.00173 -0.00255 0.00104 -0.00043 77 2S -0.00095 0.00241 -0.00296 0.00079 -0.00135 78 3PX -0.00003 0.00003 -0.00006 0.00005 0.00002 79 3PY -0.00001 0.00003 -0.00001 0.00002 0.00002 80 3PZ -0.00002 0.00003 -0.00003 0.00003 0.00002 81 11 H 1S -0.00035 0.00024 0.00092 0.00060 0.00128 82 2S -0.00069 0.00106 0.00037 0.00054 0.00175 83 3PX -0.00004 0.00002 -0.00006 0.00006 -0.00002 84 3PY -0.00005 0.00005 -0.00011 0.00003 -0.00003 85 3PZ 0.00001 -0.00001 -0.00001 -0.00003 0.00002 86 12 H 1S -0.00006 -0.00109 0.00005 0.00075 0.00040 87 2S -0.00010 -0.00114 -0.00120 0.00087 0.00025 88 3PX -0.00004 0.00007 -0.00008 0.00004 0.00001 89 3PY -0.00003 0.00006 -0.00001 0.00007 0.00001 90 3PZ 0.00001 -0.00004 0.00003 -0.00001 0.00001 91 13 C 1S -0.00064 0.00029 0.00107 -0.00037 -0.00021 92 2S 0.00096 -0.00138 -0.00272 0.00104 0.00031 93 2PX 0.00278 -0.00326 -0.00528 0.00392 -0.00045 94 2PY -0.00219 0.00249 0.00458 -0.00361 0.00102 95 2PZ 0.00082 -0.00125 -0.00284 0.00030 0.00037 96 3S -0.00039 -0.00216 -0.00311 -0.00021 0.00164 97 3PX 0.00043 -0.00188 -0.00247 0.00091 0.00073 98 3PY -0.00071 0.00104 0.00184 -0.00110 -0.00048 99 3PZ 0.00025 -0.00034 -0.00122 0.00021 0.00041 100 4XX 0.00033 -0.00032 -0.00009 0.00006 -0.00018 101 4YY -0.00016 0.00034 -0.00007 0.00010 -0.00016 102 4ZZ -0.00018 0.00021 0.00029 -0.00019 0.00013 103 4XY -0.00017 -0.00014 0.00042 -0.00042 0.00034 104 4XZ 0.00012 0.00003 0.00008 -0.00001 -0.00036 105 4YZ -0.00005 -0.00014 -0.00014 -0.00005 0.00047 106 14 H 1S -0.00044 0.00004 -0.00070 -0.00079 0.00167 107 2S -0.00075 0.00081 0.00019 -0.00082 0.00224 108 3PX 0.00004 -0.00003 -0.00006 0.00005 0.00003 109 3PY -0.00004 0.00005 0.00009 -0.00004 -0.00004 110 3PZ 0.00001 -0.00001 0.00002 0.00003 0.00001 111 15 H 1S -0.00086 0.00170 0.00195 -0.00081 -0.00078 112 2S -0.00072 0.00252 0.00206 -0.00053 -0.00178 113 3PX 0.00002 -0.00005 -0.00009 0.00005 -0.00001 114 3PY -0.00002 0.00003 0.00001 -0.00002 0.00002 115 3PZ -0.00002 0.00004 0.00002 -0.00003 0.00001 116 16 O 1S 0.00015 0.00010 0.00013 0.00007 -0.00012 117 2S -0.00027 -0.00013 -0.00053 -0.00015 0.00039 118 2PX -0.00018 -0.00068 0.00045 -0.00090 0.00075 119 2PY 0.00045 -0.00059 0.00076 -0.00075 -0.00051 120 2PZ -0.00006 0.00066 -0.00226 0.00093 -0.00123 121 3S -0.00029 -0.00019 0.00012 -0.00072 0.00049 122 3PX -0.00008 -0.00046 0.00076 -0.00076 0.00035 123 3PY 0.00045 -0.00067 0.00035 -0.00031 -0.00034 124 3PZ -0.00011 0.00055 -0.00148 0.00065 -0.00098 125 4XX 0.00007 -0.00011 -0.00027 0.00017 0.00001 126 4YY -0.00002 0.00004 0.00008 -0.00009 -0.00002 127 4ZZ -0.00001 0.00002 -0.00002 0.00001 0.00002 128 4XY 0.00000 -0.00001 -0.00002 -0.00007 0.00004 129 4XZ 0.00000 -0.00004 0.00001 0.00002 -0.00002 130 4YZ 0.00001 0.00002 -0.00018 0.00003 0.00000 131 17 H 1S 0.00019 0.00005 -0.00032 0.00050 -0.00050 132 2S 0.00016 -0.00022 -0.00027 0.00057 -0.00027 133 3PX -0.00001 0.00002 0.00004 -0.00004 -0.00002 134 3PY 0.00000 -0.00002 0.00005 -0.00004 0.00001 135 3PZ 0.00000 0.00002 -0.00008 0.00003 -0.00003 136 18 N 1S -0.00053 -0.00420 0.00009 -0.00014 0.00590 137 2S 0.00172 0.01002 -0.00022 0.00029 -0.01330 138 2PX 0.00014 0.00053 0.01018 -0.00978 -0.00060 139 2PY 0.00908 -0.01625 0.00049 -0.00058 0.00708 140 2PZ 0.00430 0.00155 -0.00052 0.00042 -0.02061 141 3S 0.00292 0.01344 0.00017 0.00055 -0.01770 142 3PX -0.00001 0.00034 0.00508 -0.00583 -0.00035 143 3PY 0.00531 -0.00963 0.00046 -0.00025 0.00443 144 3PZ 0.00305 0.00142 0.00008 0.00023 -0.01196 145 4XX 0.00023 -0.00055 -0.00004 0.00002 0.00027 146 4YY -0.00014 -0.00042 0.00002 -0.00005 0.00008 147 4ZZ -0.00023 0.00038 0.00000 0.00002 0.00038 148 4XY 0.00005 -0.00001 0.00081 -0.00016 -0.00001 149 4XZ -0.00001 0.00001 -0.00032 -0.00009 -0.00003 150 4YZ 0.00014 0.00032 0.00002 -0.00001 0.00071 46 47 48 49 50 46 6 H 1S 0.21428 47 2S 0.14183 0.10410 48 3PX -0.00692 -0.00360 0.00037 49 3PY 0.00554 0.00319 -0.00018 0.00025 50 3PZ -0.00106 -0.00095 0.00002 0.00001 0.00010 51 7 H 1S -0.02244 -0.03673 -0.00040 0.00303 0.00398 52 2S -0.03784 -0.03418 0.00122 0.00125 0.00291 53 3PX 0.00400 0.00304 -0.00004 0.00014 -0.00002 54 3PY -0.00305 -0.00117 0.00021 -0.00012 -0.00007 55 3PZ -0.00040 0.00116 0.00012 -0.00018 -0.00011 56 8 H 1S -0.02245 -0.03754 -0.00425 -0.00259 0.00004 57 2S -0.03238 -0.02941 -0.00152 -0.00259 -0.00007 58 3PX 0.00413 0.00145 -0.00035 0.00008 -0.00001 59 3PY -0.00227 -0.00266 -0.00009 -0.00002 0.00005 60 3PZ -0.00012 -0.00021 0.00001 0.00004 0.00009 61 9 C 1S 0.00387 0.00136 -0.00028 0.00007 -0.00004 62 2S -0.00867 -0.00470 0.00031 -0.00049 0.00011 63 2PX 0.00100 0.00996 0.00093 0.00094 -0.00055 64 2PY 0.01588 0.00358 -0.00065 0.00047 -0.00016 65 2PZ -0.00398 -0.00104 0.00007 -0.00041 0.00007 66 3S -0.01907 -0.01256 0.00034 -0.00122 0.00007 67 3PX -0.00266 0.00295 0.00058 0.00041 -0.00012 68 3PY 0.01075 0.00374 -0.00046 0.00028 -0.00022 69 3PZ 0.00296 0.00383 0.00005 -0.00012 0.00008 70 4XX 0.00054 0.00136 -0.00001 -0.00004 0.00002 71 4YY -0.00044 -0.00076 0.00001 0.00004 -0.00004 72 4ZZ 0.00065 -0.00016 -0.00003 0.00006 0.00001 73 4XY -0.00131 -0.00161 -0.00002 -0.00004 0.00002 74 4XZ 0.00068 0.00059 -0.00003 -0.00003 0.00006 75 4YZ -0.00090 -0.00026 0.00001 -0.00011 0.00007 76 10 H 1S 0.00464 -0.00128 -0.00013 0.00045 -0.00021 77 2S 0.00705 0.00074 -0.00003 0.00081 -0.00029 78 3PX -0.00004 0.00023 0.00002 0.00001 -0.00001 79 3PY 0.00010 0.00006 0.00000 0.00000 0.00000 80 3PZ 0.00001 -0.00008 0.00000 0.00000 0.00000 81 11 H 1S -0.00122 -0.00262 -0.00008 -0.00029 0.00017 82 2S -0.00385 -0.00483 0.00001 -0.00014 0.00031 83 3PX 0.00019 0.00033 0.00001 0.00001 -0.00002 84 3PY 0.00031 0.00016 -0.00001 0.00001 -0.00002 85 3PZ -0.00008 -0.00001 0.00000 0.00001 0.00001 86 12 H 1S -0.00346 0.00702 0.00072 0.00016 -0.00019 87 2S 0.00855 0.01434 0.00025 0.00033 -0.00025 88 3PX 0.00018 -0.00016 -0.00002 0.00000 0.00000 89 3PY -0.00067 -0.00042 0.00003 -0.00001 0.00000 90 3PZ 0.00039 0.00026 -0.00001 0.00001 0.00000 91 13 C 1S -0.00641 -0.00546 -0.00008 -0.00004 0.00017 92 2S 0.01584 0.01600 0.00003 0.00016 -0.00033 93 2PX 0.02965 0.03952 -0.00034 0.00018 0.00004 94 2PY -0.02080 -0.02846 -0.00001 -0.00005 -0.00031 95 2PZ 0.01200 0.02006 0.00005 -0.00034 0.00011 96 3S 0.03468 0.02970 -0.00028 0.00067 -0.00071 97 3PX 0.02343 0.02411 -0.00033 0.00033 -0.00016 98 3PY -0.00881 -0.01145 -0.00010 -0.00024 -0.00024 99 3PZ 0.00286 0.00890 0.00019 -0.00030 0.00008 100 4XX 0.00146 0.00166 -0.00005 -0.00003 0.00004 101 4YY -0.00076 -0.00045 0.00004 0.00002 -0.00003 102 4ZZ -0.00181 -0.00223 0.00001 0.00002 0.00001 103 4XY -0.00042 -0.00142 0.00000 -0.00002 0.00002 104 4XZ -0.00151 -0.00177 0.00002 0.00001 -0.00006 105 4YZ 0.00221 0.00163 -0.00004 -0.00002 0.00006 106 14 H 1S 0.00484 0.00449 0.00002 -0.00010 -0.00002 107 2S -0.00233 -0.00407 0.00007 -0.00006 0.00031 108 3PX 0.00017 0.00027 0.00000 0.00000 0.00001 109 3PY -0.00032 -0.00051 0.00000 0.00000 -0.00001 110 3PZ -0.00020 -0.00017 0.00000 0.00000 0.00002 111 15 H 1S -0.01236 -0.01653 0.00015 0.00028 -0.00042 112 2S -0.02198 -0.02151 0.00043 0.00016 -0.00032 113 3PX 0.00065 0.00067 -0.00001 0.00001 0.00000 114 3PY -0.00022 -0.00004 0.00001 -0.00001 0.00001 115 3PZ -0.00012 -0.00025 0.00000 0.00001 -0.00002 116 16 O 1S -0.00169 -0.00349 -0.00004 -0.00002 0.00000 117 2S 0.00473 0.00802 0.00021 0.00011 0.00000 118 2PX 0.00189 0.00145 0.00035 -0.00007 -0.00002 119 2PY -0.00263 -0.01178 -0.00031 -0.00021 0.00014 120 2PZ 0.00880 0.02564 0.00033 0.00012 0.00010 121 3S 0.00542 0.01043 0.00021 0.00001 -0.00005 122 3PX -0.00069 -0.00075 0.00017 -0.00017 -0.00003 123 3PY 0.00008 -0.00586 -0.00029 -0.00015 0.00012 124 3PZ 0.00637 0.01765 0.00021 0.00015 0.00005 125 4XX 0.00143 0.00176 0.00000 0.00003 0.00000 126 4YY -0.00036 -0.00120 -0.00002 0.00001 0.00000 127 4ZZ -0.00001 -0.00006 0.00000 0.00002 0.00001 128 4XY 0.00032 0.00029 0.00003 0.00001 -0.00001 129 4XZ -0.00024 -0.00001 0.00000 -0.00002 0.00000 130 4YZ 0.00107 0.00174 0.00001 0.00002 0.00001 131 17 H 1S -0.00043 -0.00111 -0.00021 -0.00004 0.00004 132 2S 0.00012 0.00013 -0.00016 -0.00008 0.00000 133 3PX -0.00029 -0.00042 0.00000 -0.00001 0.00000 134 3PY -0.00012 -0.00039 0.00000 -0.00001 0.00000 135 3PZ 0.00036 0.00090 0.00001 0.00001 0.00000 136 18 N 1S 0.00789 0.00596 0.00003 -0.00037 0.00053 137 2S -0.02015 -0.01388 0.00024 0.00049 -0.00099 138 2PX -0.02066 -0.03271 -0.00008 -0.00022 0.00009 139 2PY 0.02858 0.04165 -0.00021 -0.00156 0.00194 140 2PZ -0.02108 -0.02871 -0.00008 0.00201 -0.00328 141 3S -0.04264 -0.02646 0.00117 -0.00019 -0.00133 142 3PX -0.00368 -0.01188 -0.00011 0.00015 -0.00007 143 3PY 0.01585 0.02080 -0.00035 -0.00079 0.00136 144 3PZ -0.02385 -0.02392 0.00048 0.00081 -0.00193 145 4XX 0.00073 0.00204 0.00008 -0.00008 0.00001 146 4YY 0.00362 0.00241 -0.00018 -0.00005 -0.00009 147 4ZZ -0.00202 -0.00314 0.00000 0.00017 0.00014 148 4XY -0.00595 -0.00523 0.00005 -0.00020 0.00006 149 4XZ 0.00512 0.00334 -0.00007 0.00019 0.00000 150 4YZ -0.00365 -0.00095 0.00028 -0.00016 0.00013 51 52 53 54 55 51 7 H 1S 0.21465 52 2S 0.14341 0.10643 53 3PX -0.00004 -0.00007 0.00014 54 3PY -0.00393 -0.00179 0.00000 0.00021 55 3PZ -0.00800 -0.00461 0.00000 0.00019 0.00038 56 8 H 1S -0.02176 -0.03490 -0.00398 -0.00310 -0.00043 57 2S -0.03233 -0.02928 -0.00259 -0.00114 0.00102 58 3PX 0.00040 -0.00117 -0.00006 -0.00022 -0.00012 59 3PY 0.00306 0.00131 -0.00013 -0.00012 -0.00018 60 3PZ 0.00378 0.00278 0.00001 -0.00007 -0.00011 61 9 C 1S 0.00395 0.00093 -0.00010 -0.00016 -0.00021 62 2S -0.00947 -0.00444 -0.00011 0.00014 0.00056 63 2PX 0.00963 0.00542 0.00016 0.00023 -0.00055 64 2PY 0.00513 0.00925 0.00072 0.00075 -0.00067 65 2PZ -0.01341 0.00135 0.00041 0.00085 0.00043 66 3S -0.01816 -0.00984 -0.00066 0.00018 0.00101 67 3PX 0.00681 0.00408 0.00008 0.00009 -0.00030 68 3PY -0.00342 0.00014 0.00041 0.00037 -0.00017 69 3PZ -0.00741 0.00019 0.00040 0.00037 0.00041 70 4XX -0.00105 -0.00106 -0.00003 -0.00006 0.00008 71 4YY -0.00012 -0.00007 0.00001 0.00003 -0.00004 72 4ZZ 0.00176 0.00136 0.00004 0.00002 -0.00010 73 4XY -0.00033 -0.00018 -0.00001 0.00001 0.00000 74 4XZ 0.00079 0.00092 -0.00001 -0.00007 0.00004 75 4YZ -0.00001 0.00127 -0.00003 0.00000 0.00008 76 10 H 1S 0.00553 -0.00040 0.00013 0.00003 -0.00049 77 2S 0.00798 0.00015 0.00040 0.00015 -0.00073 78 3PX 0.00009 0.00016 0.00000 0.00001 0.00000 79 3PY -0.00001 0.00025 0.00001 0.00002 0.00000 80 3PZ -0.00005 0.00012 0.00001 0.00001 0.00000 81 11 H 1S -0.00405 0.00714 0.00038 0.00068 0.00014 82 2S 0.00799 0.01443 0.00020 0.00042 -0.00027 83 3PX -0.00020 -0.00028 0.00000 0.00000 0.00000 84 3PY -0.00017 -0.00033 -0.00001 -0.00001 0.00000 85 3PZ 0.00076 0.00031 -0.00001 -0.00003 -0.00002 86 12 H 1S -0.00173 -0.00330 -0.00016 -0.00017 0.00027 87 2S -0.00374 -0.00471 0.00008 -0.00022 0.00027 88 3PX 0.00029 0.00025 0.00001 0.00001 -0.00002 89 3PY 0.00020 0.00023 -0.00001 0.00002 -0.00001 90 3PZ -0.00015 0.00005 0.00002 0.00001 0.00000 91 13 C 1S 0.00344 0.00013 0.00021 -0.00019 -0.00015 92 2S -0.00879 -0.00306 -0.00003 0.00015 0.00048 93 2PX -0.01016 -0.00799 0.00053 -0.00029 0.00081 94 2PY 0.00331 0.00555 -0.00062 0.00065 -0.00040 95 2PZ -0.01205 0.00417 -0.00045 0.00087 0.00032 96 3S -0.01604 -0.00860 0.00046 0.00021 0.00084 97 3PX -0.00711 -0.00516 0.00054 -0.00013 0.00052 98 3PY -0.00697 -0.00308 -0.00036 0.00030 0.00009 99 3PZ -0.00640 0.00028 -0.00015 0.00033 0.00039 100 4XX -0.00105 -0.00098 0.00002 -0.00007 0.00006 101 4YY 0.00014 0.00009 0.00002 0.00003 -0.00004 102 4ZZ 0.00163 0.00112 -0.00003 0.00002 -0.00008 103 4XY 0.00060 0.00042 0.00000 -0.00002 0.00000 104 4XZ -0.00070 -0.00042 -0.00006 0.00009 -0.00008 105 4YZ 0.00020 0.00197 -0.00001 0.00002 0.00004 106 14 H 1S -0.00265 0.00952 -0.00047 0.00071 0.00006 107 2S 0.00983 0.01814 -0.00042 0.00050 -0.00039 108 3PX 0.00025 0.00030 0.00000 0.00000 -0.00001 109 3PY -0.00017 -0.00038 0.00001 0.00000 0.00000 110 3PZ 0.00070 0.00026 0.00001 -0.00003 -0.00002 111 15 H 1S 0.00409 -0.00417 0.00003 -0.00007 -0.00027 112 2S 0.00697 -0.00414 -0.00001 0.00002 -0.00049 113 3PX -0.00007 -0.00023 0.00002 -0.00001 0.00001 114 3PY 0.00007 0.00028 -0.00001 0.00001 0.00000 115 3PZ -0.00003 0.00007 -0.00001 0.00001 0.00000 116 16 O 1S 0.00018 0.00016 -0.00023 0.00007 -0.00015 117 2S 0.00080 0.00109 0.00046 -0.00010 0.00020 118 2PX 0.00003 -0.00020 0.00018 -0.00008 0.00020 119 2PY -0.00192 -0.00129 -0.00051 -0.00025 -0.00024 120 2PZ -0.00471 -0.01745 0.00100 -0.00065 0.00089 121 3S -0.00318 -0.00110 0.00066 0.00002 0.00050 122 3PX -0.00310 -0.00188 0.00006 0.00000 0.00025 123 3PY -0.00171 -0.00146 -0.00031 -0.00022 -0.00013 124 3PZ -0.00263 -0.01326 0.00078 -0.00054 0.00061 125 4XX 0.00001 -0.00009 0.00004 -0.00002 0.00001 126 4YY 0.00037 0.00026 -0.00004 -0.00001 -0.00005 127 4ZZ 0.00088 0.00047 0.00000 -0.00001 -0.00004 128 4XY -0.00010 0.00007 0.00002 0.00001 0.00002 129 4XZ -0.00025 -0.00013 -0.00003 0.00000 0.00000 130 4YZ -0.00025 -0.00045 0.00005 -0.00001 0.00005 131 17 H 1S -0.00155 -0.00090 -0.00014 -0.00007 -0.00007 132 2S -0.00260 -0.00189 -0.00014 -0.00005 0.00003 133 3PX -0.00015 -0.00004 -0.00001 0.00000 0.00000 134 3PY 0.00006 0.00000 -0.00001 -0.00001 -0.00001 135 3PZ -0.00014 -0.00054 0.00004 -0.00002 0.00003 136 18 N 1S 0.00761 0.00533 0.00005 -0.00037 0.00054 137 2S -0.01955 -0.01266 -0.00008 0.00090 -0.00071 138 2PX -0.00019 -0.00047 -0.00019 0.00004 0.00000 139 2PY 0.00028 -0.00294 0.00003 -0.00181 0.00225 140 2PZ -0.04333 -0.06483 -0.00011 0.00217 -0.00277 141 3S -0.04171 -0.02358 -0.00033 0.00180 0.00003 142 3PX -0.00119 -0.00098 0.00014 0.00005 0.00005 143 3PY 0.01055 0.00378 -0.00010 -0.00136 0.00079 144 3PZ -0.02707 -0.03414 -0.00030 0.00175 -0.00149 145 4XX -0.00226 -0.00134 0.00001 0.00000 0.00020 146 4YY -0.00500 -0.00331 0.00001 0.00000 0.00019 147 4ZZ 0.00938 0.00573 0.00000 -0.00010 -0.00043 148 4XY -0.00001 0.00003 -0.00017 0.00000 0.00000 149 4XZ 0.00003 -0.00015 0.00021 0.00000 0.00000 150 4YZ 0.00217 0.00442 0.00001 0.00012 0.00013 56 57 58 59 60 56 8 H 1S 0.21166 57 2S 0.12664 0.08861 58 3PX 0.00734 0.00331 0.00041 59 3PY 0.00519 0.00286 0.00017 0.00024 60 3PZ -0.00078 -0.00087 0.00000 0.00001 0.00010 61 9 C 1S -0.00792 -0.00587 0.00001 -0.00004 0.00013 62 2S 0.01818 0.01597 0.00011 0.00015 -0.00026 63 2PX -0.02099 -0.02339 -0.00045 -0.00003 0.00007 64 2PY -0.02537 -0.03699 -0.00007 -0.00011 -0.00031 65 2PZ 0.01208 0.02542 -0.00001 -0.00032 0.00014 66 3S 0.03950 0.02942 0.00047 0.00056 -0.00057 67 3PX -0.01310 -0.01157 -0.00037 -0.00012 0.00021 68 3PY -0.01185 -0.01553 0.00005 -0.00016 -0.00024 69 3PZ 0.00032 0.01013 -0.00021 -0.00038 0.00009 70 4XX 0.00149 0.00200 0.00003 -0.00003 0.00004 71 4YY -0.00111 -0.00058 -0.00003 0.00002 -0.00004 72 4ZZ -0.00203 -0.00258 -0.00002 0.00002 0.00000 73 4XY 0.00049 0.00118 -0.00001 0.00002 -0.00001 74 4XZ 0.00100 0.00065 0.00004 -0.00001 0.00005 75 4YZ 0.00274 0.00274 0.00004 -0.00001 0.00007 76 10 H 1S -0.01538 -0.02540 -0.00015 0.00022 -0.00044 77 2S -0.02758 -0.02960 -0.00053 0.00007 -0.00039 78 3PX -0.00041 -0.00038 -0.00001 -0.00001 0.00001 79 3PY -0.00029 0.00003 -0.00001 -0.00001 0.00001 80 3PZ -0.00010 -0.00040 0.00000 0.00000 -0.00001 81 11 H 1S 0.00529 0.00659 0.00003 -0.00010 0.00000 82 2S -0.00004 0.00016 -0.00001 -0.00002 0.00030 83 3PX -0.00019 -0.00025 0.00000 0.00000 0.00000 84 3PY -0.00047 -0.00070 0.00000 0.00000 -0.00001 85 3PZ -0.00015 0.00000 0.00000 0.00001 0.00002 86 12 H 1S 0.00532 0.00666 -0.00006 -0.00003 0.00010 87 2S -0.00106 0.00054 0.00007 -0.00027 0.00014 88 3PX -0.00051 -0.00062 0.00000 0.00000 0.00000 89 3PY -0.00003 -0.00022 -0.00001 0.00001 0.00000 90 3PZ 0.00014 0.00037 0.00001 -0.00001 0.00001 91 13 C 1S 0.00249 0.00234 0.00012 0.00014 -0.00017 92 2S -0.00629 -0.00809 0.00005 -0.00066 0.00040 93 2PX -0.00970 0.00344 -0.00012 -0.00052 -0.00001 94 2PY 0.01217 0.02355 -0.00004 0.00106 -0.00073 95 2PZ -0.00335 -0.01046 0.00009 -0.00067 0.00015 96 3S -0.01450 -0.00800 -0.00001 -0.00104 0.00013 97 3PX -0.00844 0.00320 -0.00037 -0.00025 -0.00035 98 3PY 0.01048 0.01040 0.00021 0.00038 -0.00037 99 3PZ -0.00235 -0.00189 -0.00029 -0.00022 0.00002 100 4XX 0.00057 -0.00123 0.00012 -0.00013 0.00012 101 4YY -0.00105 0.00007 -0.00012 0.00009 -0.00012 102 4ZZ 0.00048 0.00128 -0.00002 0.00010 -0.00004 103 4XY 0.00107 0.00117 -0.00004 0.00003 -0.00003 104 4XZ 0.00009 -0.00129 0.00008 -0.00001 -0.00003 105 4YZ -0.00026 -0.00144 0.00011 -0.00017 0.00010 106 14 H 1S -0.00026 -0.00126 0.00016 -0.00030 0.00006 107 2S -0.00041 -0.00233 0.00019 -0.00015 0.00018 108 3PX -0.00020 -0.00018 0.00000 -0.00001 0.00001 109 3PY 0.00009 0.00036 -0.00001 0.00002 -0.00002 110 3PZ -0.00003 -0.00023 0.00001 0.00000 0.00001 111 15 H 1S 0.00083 0.01273 -0.00052 0.00091 -0.00054 112 2S -0.00143 0.01271 -0.00100 0.00133 -0.00079 113 3PX -0.00018 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00001 0.00006 -0.00001 0.00000 -0.00001 115 3PZ -0.00004 0.00025 -0.00001 0.00001 -0.00001 116 16 O 1S 0.00301 -0.00631 0.00069 -0.00043 0.00056 117 2S -0.00844 0.00837 -0.00156 0.00056 -0.00098 118 2PX -0.00194 0.00576 -0.00112 0.00029 -0.00065 119 2PY 0.00901 -0.04091 0.00262 -0.00184 0.00253 120 2PZ -0.01376 0.02294 -0.00287 0.00154 -0.00080 121 3S -0.00796 0.02778 -0.00252 0.00124 -0.00206 122 3PX 0.00201 0.00718 -0.00063 0.00022 -0.00048 123 3PY 0.00707 -0.02532 0.00178 -0.00119 0.00163 124 3PZ -0.01009 0.01725 -0.00209 0.00116 -0.00060 125 4XX -0.00095 -0.00067 -0.00002 -0.00003 0.00001 126 4YY 0.00041 -0.00294 0.00019 -0.00011 0.00018 127 4ZZ -0.00032 -0.00024 0.00001 0.00001 0.00002 128 4XY -0.00089 -0.00014 -0.00009 -0.00001 -0.00003 129 4XZ 0.00078 0.00039 0.00002 0.00002 0.00000 130 4YZ -0.00126 0.00037 -0.00013 0.00003 -0.00002 131 17 H 1S 0.00265 -0.01093 0.00091 -0.00047 0.00073 132 2S 0.00428 -0.00437 0.00065 -0.00026 0.00041 133 3PX 0.00017 -0.00079 0.00004 -0.00003 0.00004 134 3PY 0.00035 -0.00060 0.00005 -0.00003 0.00004 135 3PZ -0.00058 0.00068 -0.00010 0.00004 -0.00002 136 18 N 1S 0.00680 0.00616 -0.00006 -0.00033 0.00045 137 2S -0.01883 -0.01451 -0.00022 0.00041 -0.00082 138 2PX 0.01786 0.03613 -0.00036 0.00061 -0.00062 139 2PY 0.03083 0.03695 0.00054 -0.00169 0.00206 140 2PZ -0.02118 -0.02763 -0.00012 0.00194 -0.00319 141 3S -0.02923 -0.02561 -0.00065 -0.00025 -0.00079 142 3PX 0.00229 0.01716 -0.00040 0.00015 -0.00040 143 3PY 0.02207 0.01835 0.00079 -0.00086 0.00159 144 3PZ -0.01560 -0.01969 -0.00025 0.00082 -0.00178 145 4XX 0.00030 0.00115 -0.00007 -0.00011 0.00003 146 4YY 0.00358 0.00264 0.00016 -0.00003 -0.00011 147 4ZZ -0.00200 -0.00256 -0.00002 0.00018 0.00011 148 4XY 0.00582 0.00473 0.00005 0.00018 -0.00006 149 4XZ -0.00507 -0.00265 -0.00008 -0.00016 0.00000 150 4YZ -0.00386 -0.00109 -0.00027 -0.00018 0.00013 61 62 63 64 65 61 9 C 1S 2.05245 62 2S -0.05877 0.31535 63 2PX -0.01406 0.02343 0.35327 64 2PY -0.01024 0.01634 -0.06499 0.38799 65 2PZ 0.00001 -0.00002 0.00008 0.00006 0.43800 66 3S -0.17636 0.28436 0.06176 0.04569 -0.00006 67 3PX -0.00137 0.00653 0.12919 -0.05721 0.00007 68 3PY -0.00188 0.00568 -0.05659 0.15803 0.00004 69 3PZ 0.00000 -0.00001 0.00007 0.00005 0.20004 70 4XX -0.01405 -0.00803 -0.00181 -0.01811 0.00002 71 4YY -0.01398 -0.00801 -0.00078 -0.00417 0.00005 72 4ZZ -0.01397 -0.00786 -0.00156 0.01924 -0.00007 73 4XY 0.00012 -0.00058 -0.02260 -0.00333 0.00000 74 4XZ 0.00000 0.00000 0.00003 0.00000 -0.00441 75 4YZ 0.00000 0.00000 0.00000 0.00006 0.02045 76 10 H 1S -0.05820 0.11351 -0.01771 0.14972 -0.22686 77 2S -0.01063 0.03005 -0.01466 0.10933 -0.16687 78 3PX -0.00051 0.00072 0.00582 -0.00208 0.00092 79 3PY 0.00306 -0.00574 -0.00106 0.00120 0.00777 80 3PZ -0.00480 0.00878 -0.00056 0.00679 -0.00252 81 11 H 1S -0.05820 0.11351 -0.01774 0.15031 0.22647 82 2S -0.01063 0.03005 -0.01468 0.10977 0.16659 83 3PX -0.00051 0.00072 0.00582 -0.00208 -0.00091 84 3PY 0.00307 -0.00576 -0.00106 0.00116 -0.00778 85 3PZ 0.00479 -0.00876 0.00056 -0.00680 -0.00248 86 12 H 1S -0.05869 0.11499 0.21974 -0.16010 0.00023 87 2S -0.01170 0.03227 0.15764 -0.11694 0.00016 88 3PX 0.00451 -0.00847 -0.00562 0.00635 -0.00001 89 3PY -0.00353 0.00629 0.00443 0.00236 0.00001 90 3PZ 0.00000 -0.00001 -0.00001 0.00001 0.00758 91 13 C 1S -0.00407 0.00682 -0.01491 0.00293 -0.00001 92 2S 0.00682 -0.01504 0.03357 -0.00616 0.00001 93 2PX 0.00917 -0.02221 0.04115 0.00462 0.00000 94 2PY 0.00092 -0.00374 -0.01901 -0.01415 -0.00001 95 2PZ 0.00000 0.00001 0.00002 -0.00001 -0.02813 96 3S 0.01628 -0.02790 0.07904 -0.03746 0.00006 97 3PX 0.00819 -0.01053 0.01628 0.00566 0.00001 98 3PY 0.00182 -0.00019 -0.02300 0.00513 -0.00003 99 3PZ -0.00001 0.00001 0.00001 -0.00004 -0.02406 100 4XX -0.00134 0.00273 -0.00846 -0.00241 0.00000 101 4YY 0.00002 -0.00071 0.00373 0.00282 0.00000 102 4ZZ -0.00010 -0.00049 0.00132 -0.00053 0.00000 103 4XY -0.00149 0.00335 -0.00720 -0.00124 0.00000 104 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00006 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00012 106 14 H 1S 0.00327 -0.00776 0.01113 -0.00330 -0.01081 107 2S 0.00051 -0.00319 0.00166 0.00552 0.00193 108 3PX -0.00020 -0.00001 0.00037 0.00078 0.00092 109 3PY -0.00028 0.00031 -0.00049 0.00014 0.00045 110 3PZ -0.00018 0.00047 -0.00047 0.00028 0.00027 111 15 H 1S 0.00327 -0.00777 0.01113 -0.00328 0.01082 112 2S 0.00051 -0.00319 0.00164 0.00550 -0.00195 113 3PX -0.00020 -0.00001 0.00037 0.00078 -0.00092 114 3PY -0.00028 0.00031 -0.00049 0.00014 -0.00045 115 3PZ 0.00018 -0.00047 0.00047 -0.00028 0.00028 116 16 O 1S 0.00093 -0.00309 0.00928 0.00183 0.00000 117 2S -0.00217 0.00604 -0.01716 -0.00580 0.00000 118 2PX -0.00733 0.01811 -0.03756 -0.01194 0.00002 119 2PY -0.00559 0.01326 -0.01070 0.00671 0.00000 120 2PZ 0.00000 0.00000 -0.00004 -0.00002 0.01460 121 3S -0.00300 0.01328 -0.06103 0.00288 -0.00001 122 3PX -0.00595 0.01506 -0.03364 -0.00515 0.00002 123 3PY -0.00269 0.00839 -0.01205 0.00887 0.00000 124 3PZ 0.00000 0.00000 -0.00004 -0.00002 0.01399 125 4XX 0.00032 -0.00100 0.00396 -0.00033 0.00000 126 4YY -0.00008 -0.00009 0.00078 -0.00033 0.00000 127 4ZZ 0.00008 -0.00078 0.00165 -0.00101 0.00000 128 4XY -0.00021 0.00072 -0.00187 -0.00067 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00048 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 131 17 H 1S 0.00165 -0.00423 0.01684 0.00766 0.00000 132 2S 0.00169 -0.00319 0.01710 0.00471 0.00000 133 3PX -0.00014 0.00041 -0.00062 0.00019 0.00000 134 3PY -0.00021 0.00049 -0.00076 -0.00030 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00050 136 18 N 1S 0.00697 -0.01168 0.04112 0.03133 -0.00004 137 2S -0.01003 0.01602 -0.09024 -0.06886 0.00008 138 2PX -0.04518 0.09168 -0.21407 -0.16924 0.00021 139 2PY -0.03549 0.07236 -0.16592 -0.12513 0.00015 140 2PZ 0.00004 -0.00009 0.00020 0.00015 0.00252 141 3S 0.00149 -0.00614 -0.12264 -0.09096 0.00010 142 3PX -0.01675 0.03621 -0.11967 -0.10623 0.00013 143 3PY -0.01528 0.03304 -0.10573 -0.06664 0.00009 144 3PZ 0.00002 -0.00004 0.00013 0.00010 0.01205 145 4XX -0.00325 0.00564 0.00707 -0.01045 0.00001 146 4YY -0.00111 0.00171 -0.00603 0.00879 0.00001 147 4ZZ 0.00286 -0.00562 0.00444 0.00563 -0.00003 148 4XY -0.00552 0.01008 -0.00874 -0.00130 0.00001 149 4XZ 0.00001 -0.00001 0.00001 0.00001 0.00968 150 4YZ 0.00001 -0.00001 0.00001 0.00001 0.00992 66 67 68 69 70 66 3S 0.29057 67 3PX 0.01170 0.05301 68 3PY 0.01006 -0.03320 0.06887 69 3PZ -0.00001 0.00004 0.00002 0.09330 70 4XX -0.00893 0.00146 -0.00697 0.00001 0.00160 71 4YY -0.00710 -0.00002 -0.00127 0.00002 0.00026 72 4ZZ -0.00411 -0.00238 0.00753 -0.00003 -0.00071 73 4XY -0.00491 -0.00724 0.00106 0.00000 0.00040 74 4XZ 0.00001 0.00001 0.00000 -0.00171 0.00000 75 4YZ 0.00000 0.00000 0.00003 0.00946 0.00000 76 10 H 1S 0.11510 -0.01977 0.06098 -0.10386 -0.00954 77 2S 0.03278 -0.01429 0.04486 -0.07563 -0.00624 78 3PX 0.00120 0.00224 -0.00131 0.00037 0.00003 79 3PY -0.00517 -0.00049 0.00054 0.00356 0.00006 80 3PZ 0.00854 -0.00079 0.00278 -0.00116 -0.00049 81 11 H 1S 0.11510 -0.01978 0.06125 0.10370 -0.00954 82 2S 0.03278 -0.01430 0.04506 0.07551 -0.00624 83 3PX 0.00120 0.00224 -0.00131 -0.00037 0.00003 84 3PY -0.00519 -0.00049 0.00053 -0.00356 0.00006 85 3PZ -0.00853 0.00080 -0.00279 -0.00115 0.00049 86 12 H 1S 0.11697 0.09125 -0.08204 0.00011 0.00336 87 2S 0.03569 0.06623 -0.05925 0.00008 0.00420 88 3PX -0.00769 -0.00254 0.00293 0.00000 -0.00008 89 3PY 0.00656 0.00137 0.00055 0.00000 -0.00029 90 3PZ -0.00001 0.00000 0.00000 0.00349 0.00000 91 13 C 1S 0.01640 -0.01170 0.00543 -0.00001 -0.00148 92 2S -0.02682 0.02059 -0.00867 0.00002 0.00307 93 2PX -0.03314 0.02055 0.00176 0.00000 0.00923 94 2PY -0.00729 -0.01932 0.00101 -0.00004 -0.00308 95 2PZ 0.00000 0.00003 -0.00003 -0.02785 0.00000 96 3S -0.02835 0.03036 -0.02370 0.00004 0.00235 97 3PX -0.01058 0.00416 0.00109 0.00001 0.00223 98 3PY -0.00340 -0.01164 0.00611 -0.00002 -0.00115 99 3PZ 0.00001 0.00001 -0.00003 -0.01485 0.00000 100 4XX -0.00007 -0.00130 -0.00003 0.00000 0.00057 101 4YY 0.00091 0.00077 0.00072 0.00000 -0.00033 102 4ZZ 0.00026 -0.00061 -0.00004 0.00000 -0.00030 103 4XY 0.00455 -0.00347 -0.00067 0.00000 -0.00074 104 4XZ -0.00001 0.00001 0.00000 -0.00120 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00108 0.00000 106 14 H 1S -0.01135 0.00163 -0.00183 -0.01363 -0.00047 107 2S -0.00338 -0.00306 0.00253 -0.00729 -0.00151 108 3PX -0.00012 0.00014 0.00032 0.00031 0.00007 109 3PY 0.00059 -0.00041 0.00019 0.00045 -0.00007 110 3PZ 0.00084 -0.00018 0.00014 0.00021 -0.00003 111 15 H 1S -0.01134 0.00162 -0.00181 0.01363 -0.00047 112 2S -0.00336 -0.00308 0.00253 0.00728 -0.00151 113 3PX -0.00011 0.00014 0.00032 -0.00031 0.00007 114 3PY 0.00058 -0.00041 0.00018 -0.00045 -0.00007 115 3PZ -0.00084 0.00018 -0.00014 0.00021 0.00003 116 16 O 1S -0.00190 0.00263 0.00099 0.00000 0.00032 117 2S 0.00093 -0.00274 -0.00350 -0.00001 -0.00086 118 2PX 0.03135 -0.01540 -0.01279 0.00004 -0.00306 119 2PY 0.00201 0.01005 0.00393 0.00002 -0.00205 120 2PZ 0.00005 -0.00006 0.00000 0.02584 0.00000 121 3S 0.00819 -0.02515 0.00357 -0.00003 -0.00110 122 3PX 0.02095 -0.01388 -0.00478 0.00003 -0.00183 123 3PY 0.00082 0.00423 0.00504 0.00001 -0.00099 124 3PZ 0.00004 -0.00005 0.00000 0.02151 0.00000 125 4XX -0.00096 0.00185 -0.00056 0.00000 0.00025 126 4YY -0.00085 0.00114 -0.00009 0.00000 -0.00016 127 4ZZ -0.00053 0.00052 -0.00051 0.00000 0.00006 128 4XY 0.00081 -0.00062 -0.00065 0.00000 -0.00014 129 4XZ 0.00000 0.00000 0.00000 -0.00045 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00069 0.00000 131 17 H 1S -0.01397 0.01171 0.00655 0.00001 0.00100 132 2S -0.00562 0.00836 0.00289 0.00001 0.00090 133 3PX -0.00041 0.00028 0.00032 0.00000 -0.00007 134 3PY 0.00087 -0.00022 -0.00030 0.00000 -0.00010 135 3PZ 0.00000 0.00000 0.00000 0.00086 0.00000 136 18 N 1S 0.02265 0.00094 0.00062 0.00000 -0.00361 137 2S -0.05606 -0.00262 -0.00168 0.00000 0.00865 138 2PX 0.04759 -0.07402 -0.04462 0.00006 -0.00042 139 2PY 0.03490 -0.04086 -0.04686 0.00003 0.01603 140 2PZ -0.00004 0.00005 0.00004 -0.01530 -0.00002 141 3S -0.09346 -0.00347 -0.00291 -0.00001 0.01171 142 3PX 0.00931 -0.04080 -0.02909 0.00004 0.00047 143 3PY 0.00987 -0.02582 -0.02421 0.00001 0.00934 144 3PZ -0.00002 0.00004 0.00003 -0.00721 -0.00001 145 4XX 0.00616 0.00332 -0.00538 0.00001 0.00047 146 4YY 0.00327 -0.00389 0.00407 0.00000 -0.00037 147 4ZZ -0.00441 0.00095 0.00153 -0.00001 -0.00061 148 4XY 0.01045 -0.00365 -0.00006 0.00001 -0.00032 149 4XZ -0.00001 0.00000 0.00001 0.00520 0.00000 150 4YZ -0.00001 0.00001 0.00000 0.00470 0.00000 71 72 73 74 75 71 4YY 0.00061 72 4ZZ 0.00016 0.00136 73 4XY 0.00025 -0.00030 0.00177 74 4XZ 0.00000 0.00000 0.00000 0.00024 75 4YZ 0.00000 0.00000 0.00000 0.00001 0.00125 76 10 H 1S -0.00375 0.00485 -0.00115 0.00184 -0.01117 77 2S -0.00129 0.00496 -0.00067 0.00100 -0.00885 78 3PX -0.00002 -0.00009 -0.00035 -0.00001 0.00005 79 3PY 0.00012 0.00020 0.00002 -0.00007 0.00037 80 3PZ -0.00026 0.00012 -0.00005 0.00003 -0.00011 81 11 H 1S -0.00369 0.00480 -0.00116 -0.00184 0.01119 82 2S -0.00125 0.00492 -0.00067 -0.00100 0.00887 83 3PX -0.00002 -0.00009 -0.00035 0.00001 -0.00005 84 3PY 0.00012 0.00020 0.00002 0.00007 -0.00037 85 3PZ 0.00025 -0.00012 0.00005 0.00003 -0.00011 86 12 H 1S -0.00203 -0.00993 -0.01150 0.00002 -0.00001 87 2S -0.00078 -0.00621 -0.00861 0.00001 -0.00001 88 3PX 0.00014 0.00051 0.00022 0.00000 0.00000 89 3PY -0.00017 -0.00001 -0.00031 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 -0.00007 0.00036 91 13 C 1S 0.00014 0.00001 0.00148 0.00000 0.00000 92 2S -0.00097 -0.00059 -0.00344 0.00000 0.00000 93 2PX -0.00488 -0.00132 -0.00425 0.00001 0.00000 94 2PY 0.00336 -0.00029 0.00121 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00053 0.00084 96 3S 0.00035 -0.00124 -0.00649 0.00001 0.00000 97 3PX -0.00126 0.00011 -0.00224 0.00000 0.00000 98 3PY 0.00110 0.00012 0.00146 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00019 -0.00011 100 4XX -0.00032 -0.00036 0.00068 0.00000 0.00000 101 4YY 0.00018 0.00027 -0.00019 0.00000 0.00000 102 4ZZ 0.00022 0.00006 -0.00007 0.00000 0.00000 103 4XY 0.00033 0.00005 0.00045 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00022 -0.00015 105 4YZ 0.00000 0.00000 0.00000 0.00015 0.00036 106 14 H 1S 0.00106 0.00008 -0.00116 0.00008 0.00119 107 2S 0.00120 0.00068 -0.00011 0.00030 0.00198 108 3PX -0.00007 0.00002 -0.00006 -0.00001 0.00005 109 3PY 0.00003 0.00001 0.00005 0.00000 -0.00002 110 3PZ -0.00004 0.00001 0.00006 0.00000 0.00000 111 15 H 1S 0.00106 0.00008 -0.00116 -0.00008 -0.00119 112 2S 0.00120 0.00069 -0.00011 -0.00029 -0.00198 113 3PX -0.00007 0.00002 -0.00006 0.00001 -0.00005 114 3PY 0.00003 0.00001 0.00005 0.00000 0.00002 115 3PZ 0.00004 -0.00001 -0.00006 0.00000 0.00000 116 16 O 1S -0.00044 -0.00018 -0.00044 0.00000 0.00000 117 2S 0.00108 0.00032 0.00084 0.00000 0.00000 118 2PX 0.00198 0.00039 0.00287 0.00000 0.00000 119 2PY -0.00086 -0.00037 0.00142 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00024 -0.00079 121 3S 0.00156 0.00058 0.00338 -0.00001 0.00000 122 3PX 0.00108 0.00007 0.00238 0.00000 0.00000 123 3PY -0.00091 -0.00017 0.00112 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00018 -0.00063 125 4XX -0.00014 -0.00001 -0.00030 0.00000 0.00000 126 4YY 0.00002 -0.00002 0.00002 0.00000 0.00000 127 4ZZ 0.00002 -0.00002 -0.00007 0.00000 0.00000 128 4XY 0.00012 0.00001 0.00013 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00001 130 4YZ 0.00000 0.00000 0.00000 0.00002 -0.00001 131 17 H 1S -0.00118 -0.00019 -0.00126 0.00000 0.00000 132 2S -0.00097 -0.00015 -0.00132 0.00000 0.00000 133 3PX 0.00000 -0.00001 0.00005 0.00000 0.00000 134 3PY 0.00003 -0.00001 0.00008 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00002 136 18 N 1S -0.00097 0.00310 -0.00607 0.00001 0.00001 137 2S 0.00274 -0.00642 0.01367 -0.00002 -0.00001 138 2PX 0.00627 -0.01032 0.01962 -0.00002 -0.00002 139 2PY -0.00897 -0.01110 0.00879 -0.00002 -0.00002 140 2PZ -0.00001 0.00004 -0.00002 -0.00992 -0.01128 141 3S 0.00374 -0.00794 0.01797 -0.00002 -0.00002 142 3PX 0.00420 -0.00597 0.01112 -0.00001 -0.00001 143 3PY -0.00529 -0.00595 0.00569 -0.00001 -0.00001 144 3PZ -0.00001 0.00002 -0.00001 -0.00610 -0.00579 145 4XX -0.00028 -0.00066 -0.00048 0.00000 0.00000 146 4YY -0.00015 0.00032 0.00004 0.00000 0.00000 147 4ZZ 0.00024 0.00064 -0.00032 0.00000 0.00000 148 4XY -0.00007 -0.00029 0.00068 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00026 150 4YZ 0.00000 0.00000 0.00000 0.00012 0.00082 76 77 78 79 80 76 10 H 1S 0.21406 77 2S 0.14039 0.10310 78 3PX -0.00106 -0.00095 0.00011 79 3PY -0.00558 -0.00313 -0.00001 0.00025 80 3PZ 0.00686 0.00354 -0.00002 -0.00018 0.00037 81 11 H 1S -0.02297 -0.03653 -0.00007 0.00249 0.00428 82 2S -0.03653 -0.03297 -0.00010 0.00283 0.00167 83 3PX -0.00007 -0.00010 0.00010 -0.00004 -0.00001 84 3PY 0.00248 0.00283 -0.00004 -0.00003 -0.00009 85 3PZ -0.00429 -0.00168 0.00001 0.00009 -0.00034 86 12 H 1S -0.02140 -0.03577 0.00410 -0.00297 0.00046 87 2S -0.03427 -0.03138 0.00292 -0.00120 -0.00108 88 3PX -0.00055 0.00107 -0.00012 0.00019 -0.00013 89 3PY 0.00304 0.00121 0.00007 -0.00011 0.00021 90 3PZ -0.00394 -0.00289 0.00002 0.00014 -0.00004 91 13 C 1S 0.00441 0.00098 0.00005 -0.00024 0.00019 92 2S -0.00953 -0.00438 0.00025 0.00035 -0.00046 93 2PX -0.01297 -0.01011 0.00088 0.00026 -0.00053 94 2PY -0.00123 0.00352 -0.00084 0.00014 -0.00033 95 2PZ 0.00983 -0.00570 0.00100 -0.00052 0.00038 96 3S -0.02445 -0.01266 0.00100 0.00047 -0.00136 97 3PX -0.00331 -0.00188 0.00023 0.00022 -0.00024 98 3PY 0.00335 0.00315 -0.00056 0.00011 0.00011 99 3PZ 0.01025 0.00366 0.00029 -0.00044 0.00022 100 4XX -0.00044 -0.00127 -0.00007 -0.00007 0.00005 101 4YY 0.00103 0.00111 0.00005 0.00003 0.00002 102 4ZZ 0.00001 0.00040 -0.00001 0.00000 -0.00003 103 4XY 0.00128 0.00056 -0.00014 -0.00004 0.00006 104 4XZ 0.00035 -0.00021 0.00004 0.00000 0.00000 105 4YZ -0.00069 -0.00222 0.00009 0.00001 0.00001 106 14 H 1S -0.00036 -0.00634 0.00046 0.00003 -0.00007 107 2S -0.00194 -0.00878 0.00039 0.00020 0.00009 108 3PX -0.00029 -0.00037 0.00002 0.00002 0.00001 109 3PY 0.00008 0.00024 -0.00002 0.00000 0.00000 110 3PZ 0.00011 0.00001 0.00000 -0.00001 0.00001 111 15 H 1S -0.00436 0.00930 -0.00076 0.00038 -0.00044 112 2S 0.00801 0.01880 -0.00083 0.00004 -0.00011 113 3PX 0.00071 0.00059 0.00000 -0.00002 0.00002 114 3PY 0.00035 -0.00002 0.00001 -0.00001 0.00002 115 3PZ -0.00033 -0.00002 -0.00002 0.00002 -0.00002 116 16 O 1S -0.00100 -0.00037 0.00023 -0.00002 0.00001 117 2S 0.00129 0.00055 -0.00047 0.00006 -0.00005 118 2PX 0.00503 0.00217 -0.00069 -0.00014 0.00026 119 2PY 0.00487 -0.00005 0.00011 -0.00033 0.00063 120 2PZ -0.00512 0.01666 -0.00087 0.00013 -0.00013 121 3S 0.00849 0.00484 -0.00131 0.00008 0.00025 122 3PX 0.00518 0.00179 -0.00060 -0.00014 0.00031 123 3PY 0.00437 0.00050 0.00001 -0.00020 0.00047 124 3PZ -0.00504 0.01225 -0.00071 0.00016 -0.00013 125 4XX -0.00070 -0.00045 0.00007 0.00001 -0.00004 126 4YY -0.00021 -0.00011 0.00002 -0.00001 0.00000 127 4ZZ -0.00063 -0.00026 0.00003 0.00000 -0.00004 128 4XY 0.00019 0.00017 -0.00004 0.00000 0.00001 129 4XZ 0.00018 -0.00004 0.00001 -0.00001 0.00001 130 4YZ -0.00009 0.00056 -0.00002 0.00000 0.00000 131 17 H 1S -0.00083 -0.00118 0.00035 0.00000 0.00004 132 2S -0.00101 -0.00132 0.00035 0.00000 0.00001 133 3PX 0.00017 0.00002 -0.00001 -0.00001 0.00002 134 3PY 0.00010 0.00000 -0.00001 -0.00001 0.00001 135 3PZ -0.00018 0.00053 -0.00003 0.00000 0.00000 136 18 N 1S 0.00717 0.00517 0.00049 0.00042 -0.00003 137 2S -0.01894 -0.01231 -0.00091 -0.00056 -0.00025 138 2PX -0.02133 -0.02741 -0.00320 -0.00198 -0.00017 139 2PY -0.03124 -0.04727 -0.00192 -0.00177 -0.00020 140 2PZ 0.02223 0.03576 -0.00015 -0.00028 -0.00013 141 3S -0.03554 -0.02087 -0.00118 -0.00022 -0.00105 142 3PX -0.02108 -0.01890 -0.00181 -0.00085 -0.00069 143 3PY -0.01924 -0.02666 -0.00127 -0.00088 -0.00027 144 3PZ 0.00700 0.01349 0.00012 0.00004 -0.00012 145 4XX -0.00227 -0.00308 0.00015 -0.00014 -0.00002 146 4YY 0.00372 0.00189 -0.00012 0.00002 0.00020 147 4ZZ 0.00061 0.00224 0.00002 0.00010 -0.00008 148 4XY 0.00322 0.00043 -0.00013 -0.00018 0.00025 149 4XZ -0.00466 -0.00269 0.00000 0.00018 -0.00006 150 4YZ -0.00586 -0.00515 0.00006 0.00019 -0.00004 81 82 83 84 85 81 11 H 1S 0.21406 82 2S 0.14040 0.10311 83 3PX -0.00106 -0.00095 0.00011 84 3PY -0.00560 -0.00314 -0.00001 0.00025 85 3PZ -0.00685 -0.00353 0.00002 0.00018 0.00037 86 12 H 1S -0.02140 -0.03577 0.00410 -0.00297 -0.00045 87 2S -0.03428 -0.03138 0.00292 -0.00120 0.00108 88 3PX -0.00055 0.00107 -0.00012 0.00019 0.00013 89 3PY 0.00305 0.00122 0.00007 -0.00012 -0.00021 90 3PZ 0.00393 0.00289 -0.00002 -0.00013 -0.00004 91 13 C 1S 0.00441 0.00099 0.00005 -0.00024 -0.00019 92 2S -0.00953 -0.00439 0.00025 0.00035 0.00046 93 2PX -0.01298 -0.01011 0.00088 0.00026 0.00053 94 2PY -0.00125 0.00354 -0.00084 0.00014 0.00033 95 2PZ -0.00983 0.00569 -0.00100 0.00052 0.00038 96 3S -0.02445 -0.01267 0.00100 0.00047 0.00136 97 3PX -0.00330 -0.00188 0.00023 0.00022 0.00023 98 3PY 0.00334 0.00315 -0.00057 0.00011 -0.00011 99 3PZ -0.01025 -0.00367 -0.00029 0.00044 0.00021 100 4XX -0.00044 -0.00127 -0.00007 -0.00007 -0.00005 101 4YY 0.00104 0.00112 0.00005 0.00003 -0.00002 102 4ZZ 0.00001 0.00039 0.00000 0.00000 0.00003 103 4XY 0.00128 0.00056 -0.00014 -0.00004 -0.00006 104 4XZ -0.00035 0.00021 -0.00004 0.00000 0.00000 105 4YZ 0.00069 0.00221 -0.00009 -0.00001 0.00002 106 14 H 1S -0.00436 0.00929 -0.00076 0.00038 0.00044 107 2S 0.00801 0.01879 -0.00083 0.00004 0.00011 108 3PX 0.00071 0.00059 0.00000 -0.00002 -0.00002 109 3PY 0.00035 -0.00002 0.00001 -0.00001 -0.00002 110 3PZ 0.00033 0.00002 0.00002 -0.00002 -0.00002 111 15 H 1S -0.00037 -0.00635 0.00046 0.00004 0.00007 112 2S -0.00194 -0.00878 0.00039 0.00020 -0.00009 113 3PX -0.00029 -0.00037 0.00002 0.00002 -0.00001 114 3PY 0.00008 0.00024 -0.00002 0.00000 0.00000 115 3PZ -0.00011 -0.00001 0.00000 0.00001 0.00001 116 16 O 1S -0.00100 -0.00038 0.00023 -0.00002 -0.00001 117 2S 0.00128 0.00057 -0.00047 0.00006 0.00005 118 2PX 0.00504 0.00214 -0.00069 -0.00015 -0.00026 119 2PY 0.00488 -0.00008 0.00011 -0.00033 -0.00063 120 2PZ 0.00512 -0.01665 0.00086 -0.00013 -0.00013 121 3S 0.00849 0.00488 -0.00131 0.00008 -0.00025 122 3PX 0.00519 0.00177 -0.00060 -0.00015 -0.00031 123 3PY 0.00438 0.00049 0.00001 -0.00021 -0.00047 124 3PZ 0.00503 -0.01224 0.00070 -0.00016 -0.00013 125 4XX -0.00070 -0.00045 0.00007 0.00001 0.00003 126 4YY -0.00021 -0.00011 0.00002 -0.00001 0.00000 127 4ZZ -0.00063 -0.00027 0.00003 0.00000 0.00004 128 4XY 0.00019 0.00017 -0.00004 0.00000 -0.00001 129 4XZ -0.00017 0.00004 -0.00001 0.00001 0.00001 130 4YZ 0.00009 -0.00056 0.00002 0.00000 0.00000 131 17 H 1S -0.00082 -0.00120 0.00035 0.00000 -0.00004 132 2S -0.00100 -0.00133 0.00035 0.00000 -0.00001 133 3PX 0.00017 0.00002 -0.00001 -0.00001 -0.00002 134 3PY 0.00010 0.00000 -0.00001 -0.00001 -0.00001 135 3PZ 0.00018 -0.00053 0.00003 0.00000 0.00000 136 18 N 1S 0.00717 0.00517 0.00049 0.00042 0.00003 137 2S -0.01894 -0.01230 -0.00091 -0.00056 0.00026 138 2PX -0.02133 -0.02741 -0.00320 -0.00198 0.00018 139 2PY -0.03130 -0.04735 -0.00192 -0.00176 0.00020 140 2PZ -0.02215 -0.03564 0.00015 0.00028 -0.00013 141 3S -0.03554 -0.02086 -0.00118 -0.00022 0.00106 142 3PX -0.02107 -0.01891 -0.00181 -0.00085 0.00070 143 3PY -0.01927 -0.02669 -0.00127 -0.00088 0.00028 144 3PZ -0.00695 -0.01342 -0.00012 -0.00004 -0.00012 145 4XX -0.00228 -0.00309 0.00015 -0.00014 0.00002 146 4YY 0.00374 0.00192 -0.00012 0.00002 -0.00020 147 4ZZ 0.00059 0.00221 0.00002 0.00010 0.00008 148 4XY 0.00324 0.00044 -0.00013 -0.00018 -0.00025 149 4XZ 0.00465 0.00269 0.00000 -0.00018 -0.00006 150 4YZ 0.00585 0.00515 -0.00006 -0.00019 -0.00004 86 87 88 89 90 86 12 H 1S 0.21343 87 2S 0.13777 0.09822 88 3PX -0.00812 -0.00452 0.00039 89 3PY 0.00375 0.00166 -0.00018 0.00020 90 3PZ -0.00001 0.00000 0.00000 0.00000 0.00013 91 13 C 1S -0.00912 -0.00922 0.00010 0.00011 0.00000 92 2S 0.02057 0.02242 -0.00033 -0.00018 0.00000 93 2PX 0.02920 0.04472 0.00009 0.00011 0.00000 94 2PY -0.01243 -0.01069 0.00029 -0.00034 0.00000 95 2PZ 0.00001 0.00001 0.00000 0.00000 -0.00046 96 3S 0.04923 0.04578 -0.00092 -0.00023 0.00000 97 3PX 0.00826 0.01439 0.00016 -0.00015 0.00000 98 3PY -0.01602 -0.01250 0.00039 -0.00023 0.00000 99 3PZ 0.00001 0.00000 0.00000 0.00000 -0.00040 100 4XX -0.00215 -0.00147 -0.00004 -0.00006 0.00000 101 4YY 0.00036 -0.00016 0.00003 0.00005 0.00000 102 4ZZ 0.00023 -0.00005 0.00001 0.00002 0.00000 103 4XY -0.00350 -0.00476 -0.00002 -0.00007 0.00000 104 4XZ 0.00000 0.00001 0.00000 0.00000 -0.00002 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 14 H 1S 0.00382 0.00440 0.00004 -0.00010 -0.00016 107 2S -0.00437 -0.00456 0.00023 0.00004 0.00007 108 3PX 0.00013 0.00033 0.00001 0.00001 0.00001 109 3PY -0.00032 -0.00037 0.00000 0.00001 0.00001 110 3PZ -0.00023 -0.00033 0.00000 0.00001 0.00000 111 15 H 1S 0.00382 0.00440 0.00004 -0.00010 0.00016 112 2S -0.00438 -0.00457 0.00023 0.00003 -0.00007 113 3PX 0.00013 0.00033 0.00001 0.00001 -0.00001 114 3PY -0.00032 -0.00037 0.00000 0.00001 -0.00001 115 3PZ 0.00023 0.00033 0.00000 -0.00001 0.00000 116 16 O 1S 0.00404 0.00504 -0.00003 0.00023 0.00000 117 2S -0.00699 -0.00980 -0.00003 -0.00050 0.00000 118 2PX -0.01657 -0.02835 -0.00027 -0.00059 0.00000 119 2PY -0.00597 -0.01025 -0.00043 0.00041 0.00000 120 2PZ -0.00001 -0.00002 0.00000 0.00000 0.00039 121 3S -0.03130 -0.02885 0.00053 -0.00098 0.00000 122 3PX -0.01492 -0.02060 -0.00010 -0.00038 0.00000 123 3PY -0.00737 -0.00810 -0.00014 0.00024 0.00000 124 3PZ -0.00001 -0.00002 0.00000 0.00000 0.00035 125 4XX 0.00234 0.00232 -0.00003 0.00002 0.00000 126 4YY 0.00023 -0.00010 -0.00003 0.00003 0.00000 127 4ZZ 0.00096 0.00087 -0.00001 0.00001 0.00000 128 4XY -0.00084 -0.00133 -0.00001 -0.00004 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 131 17 H 1S 0.00776 0.01157 -0.00002 0.00036 0.00000 132 2S 0.00878 0.01057 -0.00007 0.00030 0.00000 133 3PX -0.00033 -0.00033 -0.00001 0.00000 0.00000 134 3PY -0.00034 -0.00070 -0.00001 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 136 18 N 1S 0.00752 0.00545 0.00055 0.00037 0.00000 137 2S -0.01975 -0.01310 -0.00068 -0.00089 0.00000 138 2PX -0.04163 -0.06198 -0.00255 -0.00229 0.00000 139 2PY -0.00101 0.00261 -0.00230 -0.00192 0.00000 140 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00038 141 3S -0.03771 -0.02228 -0.00012 -0.00163 0.00000 142 3PX -0.02468 -0.03269 -0.00122 -0.00173 0.00000 143 3PY -0.01080 -0.00472 -0.00090 -0.00130 0.00000 144 3PZ 0.00001 0.00001 0.00000 0.00000 -0.00010 145 4XX 0.00980 0.00645 -0.00041 0.00009 0.00000 146 4YY -0.00532 -0.00368 0.00015 -0.00001 0.00000 147 4ZZ -0.00223 -0.00154 0.00021 0.00002 0.00000 148 4XY -0.00132 -0.00367 -0.00017 0.00011 0.00000 149 4XZ 0.00000 0.00001 0.00000 0.00000 0.00019 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 91 92 93 94 95 91 13 C 1S 2.05111 92 2S -0.06248 0.33285 93 2PX 0.00094 -0.00410 0.31537 94 2PY -0.02178 0.03186 0.01333 0.37021 95 2PZ 0.00003 -0.00005 -0.00005 0.00010 0.46318 96 3S -0.16186 0.26502 0.00846 0.11047 -0.00012 97 3PX -0.00787 0.00694 0.10145 0.02195 -0.00009 98 3PY -0.01374 0.03030 -0.01002 0.11042 0.00004 99 3PZ 0.00000 -0.00001 -0.00005 0.00005 0.17750 100 4XX -0.01362 -0.00743 0.00029 -0.02124 0.00002 101 4YY -0.01377 -0.00788 -0.00144 -0.00668 0.00005 102 4ZZ -0.01314 -0.00941 0.00262 0.02090 -0.00006 103 4XY -0.00049 0.00193 -0.02734 -0.00207 0.00000 104 4XZ 0.00000 -0.00001 0.00003 0.00000 0.00464 105 4YZ 0.00000 0.00000 -0.00001 0.00006 0.02241 106 14 H 1S -0.06013 0.11953 0.00579 0.14495 0.23598 107 2S -0.01156 0.03063 0.00013 0.10170 0.18933 108 3PX 0.00040 -0.00052 0.00374 0.00015 0.00094 109 3PY 0.00285 -0.00587 0.00030 0.00073 -0.00780 110 3PZ 0.00474 -0.00906 -0.00026 -0.00687 -0.00298 111 15 H 1S -0.06014 0.11956 0.00587 0.14442 -0.23628 112 2S -0.01158 0.03067 0.00017 0.10125 -0.18952 113 3PX 0.00040 -0.00053 0.00374 0.00015 -0.00094 114 3PY 0.00284 -0.00585 0.00030 0.00076 0.00779 115 3PZ -0.00475 0.00907 0.00026 0.00686 -0.00301 116 16 O 1S 0.00599 -0.00744 0.02440 0.02689 -0.00003 117 2S -0.01313 0.01567 -0.06038 -0.07002 0.00006 118 2PX -0.05728 0.12161 -0.19210 -0.18296 0.00017 119 2PY -0.04544 0.10614 -0.22566 -0.14468 0.00009 120 2PZ 0.00002 -0.00006 0.00022 0.00004 0.00774 121 3S 0.01682 -0.03841 -0.00759 -0.01857 0.00005 122 3PX -0.02328 0.05091 -0.10304 -0.08556 0.00006 123 3PY -0.02318 0.05616 -0.12736 -0.09427 0.00003 124 3PZ 0.00000 -0.00001 0.00012 -0.00002 -0.02971 125 4XX -0.00232 0.00251 0.00581 -0.00645 0.00000 126 4YY -0.00539 0.00992 -0.01527 -0.00393 0.00001 127 4ZZ 0.00118 -0.00252 0.00259 0.00145 -0.00001 128 4XY -0.00653 0.01188 -0.01020 -0.00597 0.00001 129 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00668 130 4YZ 0.00000 0.00000 0.00001 0.00000 0.00738 131 17 H 1S 0.01328 -0.02822 0.02920 0.02721 -0.00006 132 2S 0.00770 -0.01420 0.03353 0.01670 -0.00008 133 3PX -0.00002 0.00042 -0.00540 -0.00117 0.00001 134 3PY -0.00167 0.00418 -0.00755 -0.00540 0.00001 135 3PZ 0.00000 0.00000 0.00001 0.00000 0.00020 136 18 N 1S 0.00662 -0.01200 -0.03824 0.03318 -0.00004 137 2S -0.00976 0.01634 0.08421 -0.07204 0.00010 138 2PX 0.04943 -0.10573 -0.22369 0.18125 -0.00024 139 2PY -0.02946 0.06432 0.15971 -0.10834 0.00015 140 2PZ 0.00004 -0.00008 -0.00020 0.00014 0.00201 141 3S 0.00015 0.00231 0.08008 -0.12989 0.00018 142 3PX 0.01944 -0.04570 -0.12210 0.11579 -0.00014 143 3PY -0.01355 0.03450 0.08041 -0.07714 0.00016 144 3PZ 0.00003 -0.00007 -0.00008 0.00014 0.03161 145 4XX -0.00320 0.00587 0.00051 -0.00723 0.00001 146 4YY -0.00075 0.00100 0.00143 0.00725 0.00001 147 4ZZ 0.00241 -0.00531 -0.00538 0.00496 -0.00003 148 4XY 0.00557 -0.01077 -0.00837 0.00111 -0.00001 149 4XZ -0.00001 0.00001 0.00001 -0.00001 -0.01058 150 4YZ 0.00000 -0.00001 -0.00001 0.00001 0.00944 96 97 98 99 100 96 3S 0.27538 97 3PX 0.01977 0.04906 98 3PY 0.03775 0.00111 0.03980 99 3PZ -0.00001 -0.00003 0.00002 0.07372 100 4XX -0.01391 -0.00355 -0.00501 0.00000 0.00290 101 4YY -0.00569 0.00159 -0.00292 0.00002 -0.00037 102 4ZZ -0.00045 0.00167 0.00491 -0.00002 -0.00117 103 4XY 0.00047 -0.00581 0.00061 0.00000 -0.00027 104 4XZ -0.00001 0.00000 0.00000 -0.00063 0.00000 105 4YZ 0.00000 -0.00001 0.00002 0.00637 0.00000 106 14 H 1S 0.12919 0.01420 0.04893 0.08478 -0.01122 107 2S 0.04539 0.00996 0.03085 0.06182 -0.00823 108 3PX -0.00039 0.00116 -0.00013 0.00009 0.00003 109 3PY -0.00424 0.00006 -0.00023 -0.00303 0.00000 110 3PZ -0.00867 -0.00075 -0.00262 -0.00117 0.00054 111 15 H 1S 0.12922 0.01431 0.04875 -0.08487 -0.01123 112 2S 0.04545 0.01007 0.03069 -0.06186 -0.00824 113 3PX -0.00039 0.00116 -0.00013 -0.00009 0.00003 114 3PY -0.00422 0.00006 -0.00022 0.00303 0.00000 115 3PZ 0.00868 0.00075 0.00262 -0.00118 -0.00054 116 16 O 1S 0.02492 -0.01499 -0.00218 0.00001 -0.00204 117 2S -0.06694 0.03076 0.00604 -0.00002 0.00565 118 2PX 0.09518 -0.03611 -0.05889 0.00014 -0.00762 119 2PY 0.01897 -0.13902 -0.01204 0.00006 0.02507 120 2PZ 0.00007 0.00026 -0.00003 0.06612 -0.00004 121 3S -0.09812 0.07524 0.01443 -0.00005 -0.00187 122 3PX 0.03530 -0.01681 -0.02578 0.00008 -0.00357 123 3PY 0.00329 -0.08528 -0.00982 0.00002 0.01650 124 3PZ 0.00010 0.00019 -0.00004 0.03452 -0.00004 125 4XX 0.00098 0.00220 -0.00208 0.00000 0.00025 126 4YY 0.00583 -0.00956 0.00069 0.00001 0.00124 127 4ZZ 0.00036 0.00020 -0.00067 0.00000 -0.00029 128 4XY 0.00944 -0.00147 -0.00137 0.00001 -0.00053 129 4XZ 0.00000 0.00000 0.00000 0.00273 0.00000 130 4YZ 0.00000 0.00001 0.00000 0.00535 0.00000 131 17 H 1S -0.06008 -0.00923 0.02487 -0.00002 0.01215 132 2S -0.01990 -0.00326 0.00928 -0.00002 0.00504 133 3PX -0.00455 -0.00224 0.00181 0.00001 0.00108 134 3PY 0.00433 -0.00389 -0.00197 0.00000 0.00000 135 3PZ 0.00002 0.00001 -0.00001 0.00212 0.00000 136 18 N 1S 0.02393 0.00376 0.00219 0.00000 -0.00498 137 2S -0.05639 -0.00737 -0.00618 0.00000 0.01147 138 2PX -0.05769 -0.05710 0.05759 -0.00004 -0.00436 139 2PY 0.01496 0.04414 -0.03375 0.00002 0.01746 140 2PZ -0.00002 -0.00005 0.00003 -0.01328 -0.00002 141 3S -0.10169 -0.03209 -0.01492 -0.00001 0.02073 142 3PX -0.01214 -0.02614 0.03542 -0.00002 -0.00432 143 3PY -0.00403 0.01402 -0.02148 0.00002 0.01311 144 3PZ -0.00002 -0.00003 0.00003 -0.00250 -0.00001 145 4XX 0.00561 0.00101 -0.00258 0.00001 0.00023 146 4YY 0.00260 0.00187 0.00288 0.00000 -0.00036 147 4ZZ -0.00328 -0.00164 0.00048 -0.00001 -0.00067 148 4XY -0.01118 -0.00340 0.00058 0.00000 0.00022 149 4XZ 0.00001 0.00001 -0.00001 -0.00441 0.00000 150 4YZ -0.00001 -0.00001 0.00000 0.00367 0.00000 101 102 103 104 105 101 4YY 0.00131 102 4ZZ 0.00008 0.00175 103 4XY 0.00043 -0.00039 0.00313 104 4XZ 0.00000 0.00000 0.00000 0.00125 105 4YZ 0.00000 0.00000 0.00000 0.00109 0.00255 106 14 H 1S -0.00354 0.00493 0.00011 0.00462 0.01499 107 2S -0.00029 0.00521 0.00056 0.00609 0.01565 108 3PX -0.00002 0.00004 -0.00033 0.00012 0.00017 109 3PY 0.00013 0.00024 -0.00006 -0.00006 -0.00036 110 3PZ 0.00025 -0.00012 -0.00003 -0.00002 -0.00014 111 15 H 1S -0.00359 0.00498 0.00011 -0.00463 -0.01497 112 2S -0.00033 0.00526 0.00056 -0.00610 -0.01563 113 3PX -0.00002 0.00004 -0.00033 -0.00012 -0.00017 114 3PY 0.00013 0.00024 -0.00006 0.00006 0.00036 115 3PZ -0.00025 0.00012 0.00003 -0.00002 -0.00014 116 16 O 1S -0.00313 0.00350 -0.00771 0.00000 0.00000 117 2S 0.00713 -0.00812 0.01761 -0.00001 -0.00001 118 2PX 0.01227 -0.01336 0.02380 -0.00003 -0.00004 119 2PY -0.01624 -0.01484 0.00869 -0.00003 -0.00001 120 2PZ -0.00002 0.00007 -0.00002 -0.02878 -0.03163 121 3S 0.01319 -0.00321 0.01837 0.00000 0.00000 122 3PX 0.00648 -0.00641 0.01344 -0.00003 -0.00003 123 3PY -0.01048 -0.00911 0.00379 -0.00001 -0.00001 124 3PZ -0.00001 0.00005 -0.00001 -0.02130 -0.02476 125 4XX 0.00015 -0.00041 -0.00039 0.00000 0.00000 126 4YY -0.00125 -0.00068 0.00044 0.00000 0.00000 127 4ZZ 0.00004 0.00029 -0.00042 0.00000 0.00000 128 4XY 0.00043 -0.00070 0.00133 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00021 130 4YZ 0.00000 0.00000 0.00000 -0.00109 -0.00088 131 17 H 1S -0.00846 0.00030 -0.00599 -0.00001 -0.00001 132 2S -0.00460 0.00090 -0.00585 -0.00001 -0.00001 133 3PX -0.00050 -0.00035 0.00047 0.00000 0.00000 134 3PY -0.00006 -0.00037 0.00040 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 -0.00094 -0.00102 136 18 N 1S 0.00010 0.00306 0.00623 -0.00001 0.00000 137 2S 0.00043 -0.00631 -0.01401 0.00002 -0.00001 138 2PX -0.00142 0.01090 0.02374 -0.00003 0.00001 139 2PY -0.01075 -0.00995 -0.00635 0.00003 -0.00001 140 2PZ -0.00001 0.00003 0.00002 0.01120 -0.01022 141 3S -0.00176 -0.01039 -0.01772 0.00004 0.00000 142 3PX -0.00058 0.00666 0.01361 -0.00002 0.00001 143 3PY -0.00778 -0.00678 -0.00379 0.00002 0.00001 144 3PZ 0.00000 0.00001 0.00001 0.00991 -0.00136 145 4XX -0.00006 -0.00058 0.00035 0.00000 0.00000 146 4YY -0.00019 0.00030 0.00012 0.00000 0.00000 147 4ZZ 0.00029 0.00062 0.00028 0.00000 0.00000 148 4XY 0.00020 0.00028 0.00081 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 -0.00017 -0.00041 150 4YZ 0.00000 0.00000 0.00000 -0.00010 0.00086 106 107 108 109 110 106 14 H 1S 0.22251 107 2S 0.16203 0.14140 108 3PX 0.00068 0.00093 0.00006 109 3PY -0.00558 -0.00330 0.00000 0.00025 110 3PZ -0.00703 -0.00372 0.00001 0.00019 0.00037 111 15 H 1S -0.03563 -0.06283 -0.00089 0.00231 -0.00402 112 2S -0.06281 -0.07173 -0.00101 0.00296 -0.00136 113 3PX -0.00089 -0.00101 0.00003 0.00003 0.00001 114 3PY 0.00232 0.00296 0.00003 -0.00002 0.00009 115 3PZ 0.00402 0.00135 -0.00001 -0.00009 -0.00033 116 16 O 1S 0.00357 -0.00236 0.00036 0.00051 0.00023 117 2S -0.01244 0.00152 -0.00069 -0.00107 -0.00006 118 2PX -0.01344 -0.01738 -0.00285 -0.00236 -0.00049 119 2PY -0.04226 -0.06844 -0.00244 -0.00306 0.00060 120 2PZ -0.07606 -0.14310 -0.00316 -0.00062 -0.00028 121 3S -0.00342 0.02536 -0.00010 0.00026 0.00009 122 3PX -0.00772 -0.00699 -0.00149 -0.00101 -0.00014 123 3PY -0.03180 -0.04589 -0.00134 -0.00173 0.00073 124 3PZ -0.07343 -0.11869 -0.00238 0.00014 0.00002 125 4XX -0.00130 -0.00139 0.00006 -0.00007 0.00003 126 4YY 0.00018 -0.00294 -0.00017 -0.00023 -0.00012 127 4ZZ -0.00024 0.00015 0.00003 0.00007 0.00005 128 4XY 0.00238 0.00040 -0.00015 -0.00022 -0.00023 129 4XZ 0.00315 0.00227 0.00000 -0.00011 -0.00004 130 4YZ 0.00065 -0.00268 -0.00011 -0.00014 -0.00006 131 17 H 1S -0.01037 -0.01138 0.00069 0.00007 0.00051 132 2S -0.00434 -0.00644 0.00055 0.00014 0.00028 133 3PX -0.00104 -0.00116 -0.00004 -0.00006 0.00001 134 3PY -0.00077 -0.00150 -0.00010 -0.00008 0.00001 135 3PZ -0.00248 -0.00463 -0.00010 -0.00002 -0.00001 136 18 N 1S 0.00879 0.00715 -0.00041 0.00047 -0.00007 137 2S -0.02199 -0.01621 0.00072 -0.00063 0.00042 138 2PX 0.02623 0.04033 -0.00278 0.00245 -0.00023 139 2PY -0.03016 -0.04725 0.00179 -0.00174 0.00041 140 2PZ -0.02053 -0.03536 0.00004 0.00031 0.00008 141 3S -0.05285 -0.03973 0.00063 -0.00070 0.00179 142 3PX 0.02523 0.02824 -0.00158 0.00121 -0.00075 143 3PY -0.02593 -0.03441 0.00096 -0.00111 0.00066 144 3PZ 0.01144 0.00639 0.00046 -0.00029 -0.00012 145 4XX -0.00075 -0.00201 -0.00002 -0.00012 -0.00003 146 4YY 0.00278 0.00142 0.00003 0.00002 -0.00015 147 4ZZ 0.00055 0.00225 -0.00003 0.00010 0.00007 148 4XY -0.00327 -0.00013 -0.00009 0.00019 0.00026 149 4XZ -0.00525 -0.00388 -0.00001 0.00019 0.00007 150 4YZ 0.00570 0.00555 0.00007 -0.00018 -0.00005 111 112 113 114 115 111 15 H 1S 0.22251 112 2S 0.16203 0.14141 113 3PX 0.00068 0.00093 0.00006 114 3PY -0.00556 -0.00329 0.00000 0.00024 115 3PZ 0.00704 0.00372 -0.00001 -0.00019 0.00037 116 16 O 1S 0.00359 -0.00231 0.00036 0.00051 -0.00023 117 2S -0.01249 0.00143 -0.00069 -0.00107 0.00006 118 2PX -0.01334 -0.01716 -0.00285 -0.00236 0.00049 119 2PY -0.04213 -0.06824 -0.00244 -0.00306 -0.00060 120 2PZ 0.07619 0.14334 0.00317 0.00063 -0.00028 121 3S -0.00356 0.02514 -0.00011 0.00026 -0.00009 122 3PX -0.00762 -0.00678 -0.00149 -0.00101 0.00014 123 3PY -0.03169 -0.04575 -0.00133 -0.00173 -0.00073 124 3PZ 0.07355 0.11887 0.00238 -0.00014 0.00002 125 4XX -0.00129 -0.00138 0.00006 -0.00007 -0.00003 126 4YY 0.00018 -0.00294 -0.00017 -0.00023 0.00012 127 4ZZ -0.00022 0.00018 0.00003 0.00007 -0.00005 128 4XY 0.00237 0.00040 -0.00015 -0.00022 0.00023 129 4XZ -0.00315 -0.00227 0.00000 0.00011 -0.00004 130 4YZ -0.00065 0.00268 0.00011 0.00014 -0.00006 131 17 H 1S -0.01023 -0.01120 0.00070 0.00007 -0.00051 132 2S -0.00422 -0.00630 0.00055 0.00014 -0.00028 133 3PX -0.00103 -0.00114 -0.00004 -0.00006 -0.00001 134 3PY -0.00077 -0.00150 -0.00010 -0.00008 -0.00001 135 3PZ 0.00248 0.00464 0.00010 0.00002 -0.00001 136 18 N 1S 0.00880 0.00717 -0.00041 0.00047 0.00007 137 2S -0.02201 -0.01625 0.00072 -0.00063 -0.00042 138 2PX 0.02626 0.04040 -0.00277 0.00245 0.00023 139 2PY -0.03014 -0.04721 0.00179 -0.00174 -0.00041 140 2PZ 0.02060 0.03546 -0.00004 -0.00031 0.00008 141 3S -0.05294 -0.03988 0.00063 -0.00070 -0.00179 142 3PX 0.02525 0.02830 -0.00158 0.00122 0.00075 143 3PY -0.02601 -0.03451 0.00096 -0.00111 -0.00065 144 3PZ -0.01139 -0.00633 -0.00046 0.00029 -0.00012 145 4XX -0.00075 -0.00201 -0.00002 -0.00012 0.00003 146 4YY 0.00276 0.00140 0.00003 0.00002 0.00015 147 4ZZ 0.00058 0.00227 -0.00003 0.00010 -0.00007 148 4XY -0.00325 -0.00012 -0.00009 0.00019 -0.00026 149 4XZ 0.00526 0.00388 0.00001 -0.00019 0.00007 150 4YZ -0.00570 -0.00555 -0.00007 0.00018 -0.00005 116 117 118 119 120 116 16 O 1S 2.07453 117 2S -0.17396 0.49372 118 2PX -0.00165 0.00463 0.52936 119 2PY 0.04492 -0.07748 -0.02679 0.65602 120 2PZ 0.00004 -0.00010 0.00037 -0.00004 0.84714 121 3S -0.23549 0.56055 0.02383 -0.30918 -0.00021 122 3PX -0.01328 0.03183 0.25960 -0.02487 0.00045 123 3PY 0.03455 -0.06523 -0.02912 0.40940 -0.00004 124 3PZ 0.00004 -0.00011 0.00042 -0.00006 0.61651 125 4XX -0.01766 0.00326 0.00084 -0.00255 -0.00001 126 4YY -0.01057 -0.01145 -0.00258 0.04396 -0.00002 127 4ZZ -0.01137 -0.01058 0.00069 -0.00344 0.00004 128 4XY -0.00190 0.00390 0.02569 0.00024 0.00001 129 4XZ 0.00001 -0.00001 0.00003 0.00000 0.00239 130 4YZ 0.00000 -0.00001 0.00001 0.00002 0.03373 131 17 H 1S -0.04228 0.09746 -0.26975 0.16530 0.00048 132 2S 0.00276 -0.00979 -0.13137 0.07634 0.00027 133 3PX -0.00808 0.01745 -0.01376 0.01674 0.00007 134 3PY 0.00610 -0.01299 0.01438 0.01067 -0.00003 135 3PZ 0.00001 -0.00003 0.00006 -0.00003 0.02742 136 18 N 1S -0.00378 0.00841 0.01499 -0.01108 0.00004 137 2S 0.00822 -0.01834 -0.03511 0.01785 -0.00008 138 2PX -0.01864 0.03834 0.07206 -0.02046 0.00013 139 2PY 0.00110 -0.00251 -0.01328 0.02279 -0.00009 140 2PZ -0.00001 0.00002 0.00001 -0.00003 -0.01459 141 3S 0.01851 -0.03260 -0.07629 0.12943 -0.00043 142 3PX -0.01100 0.02210 0.05168 -0.03296 0.00016 143 3PY 0.00501 -0.00697 -0.02606 0.06895 -0.00031 144 3PZ -0.00003 0.00005 -0.00004 -0.00016 -0.09323 145 4XX -0.00179 0.00350 0.00811 0.00188 0.00001 146 4YY -0.00013 -0.00032 -0.00329 -0.00379 0.00000 147 4ZZ 0.00019 -0.00047 -0.00171 -0.00207 0.00001 148 4XY -0.00073 0.00134 0.00288 -0.00091 0.00001 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00100 150 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00145 121 122 123 124 125 121 3S 0.72137 122 3PX 0.05074 0.13042 123 3PY -0.21073 -0.02247 0.25716 124 3PZ -0.00018 0.00040 -0.00005 0.45138 125 4XX 0.00360 0.00017 -0.00152 -0.00001 0.00044 126 4YY -0.02746 -0.00245 0.02741 -0.00002 -0.00014 127 4ZZ -0.01016 -0.00029 -0.00178 0.00003 0.00008 128 4XY 0.00439 0.01271 -0.00079 0.00002 0.00005 129 4XZ -0.00001 0.00001 0.00000 0.00122 0.00000 130 4YZ -0.00002 0.00001 0.00001 0.02401 0.00000 131 17 H 1S 0.04284 -0.12861 0.10559 0.00026 0.00014 132 2S -0.04109 -0.06644 0.05110 0.00016 0.00005 133 3PX 0.01310 -0.00581 0.01002 0.00004 0.00000 134 3PY -0.01744 0.00618 0.00671 -0.00002 -0.00011 135 3PZ -0.00003 0.00004 -0.00002 0.01996 0.00000 136 18 N 1S 0.01194 0.00860 -0.00941 0.00004 -0.00095 137 2S -0.02517 -0.02039 0.01657 -0.00008 0.00175 138 2PX 0.09664 0.05788 -0.02125 0.00014 -0.00968 139 2PY -0.00060 -0.00451 0.02513 -0.00009 0.00415 140 2PZ 0.00003 0.00000 -0.00003 -0.00950 -0.00001 141 3S -0.07789 -0.04243 0.08918 -0.00035 0.00188 142 3PX 0.06141 0.03775 -0.02628 0.00014 -0.00537 143 3PY -0.02521 -0.01263 0.05031 -0.00025 0.00221 144 3PZ 0.00012 -0.00005 -0.00010 -0.06963 0.00000 145 4XX 0.00221 0.00390 0.00085 0.00001 0.00027 146 4YY 0.00219 -0.00105 -0.00219 0.00000 -0.00014 147 4ZZ -0.00027 -0.00109 -0.00155 0.00001 -0.00017 148 4XY 0.00407 0.00255 -0.00052 0.00001 -0.00037 149 4XZ -0.00001 0.00000 0.00000 0.00162 0.00000 150 4YZ 0.00000 0.00000 0.00000 -0.00181 0.00000 126 127 128 129 130 126 4YY 0.00325 127 4ZZ 0.00002 0.00041 128 4XY 0.00003 -0.00009 0.00141 129 4XZ 0.00000 0.00000 0.00000 0.00011 130 4YZ 0.00000 0.00000 0.00000 0.00019 0.00146 131 17 H 1S 0.00991 -0.00371 -0.01188 -0.00002 0.00003 132 2S 0.00517 -0.00051 -0.00629 -0.00001 0.00001 133 3PX 0.00092 -0.00053 -0.00047 0.00000 0.00000 134 3PY 0.00084 0.00022 0.00062 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00007 0.00109 136 18 N 1S -0.00035 0.00014 0.00078 0.00000 0.00000 137 2S 0.00043 -0.00003 -0.00191 0.00000 0.00000 138 2PX -0.00020 -0.00066 0.00384 0.00001 0.00000 139 2PY -0.00125 -0.00083 -0.00032 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00045 -0.00155 141 3S 0.00708 -0.00063 -0.00435 -0.00001 -0.00001 142 3PX -0.00119 -0.00022 0.00305 0.00000 0.00000 143 3PY 0.00287 -0.00072 -0.00117 0.00000 -0.00001 144 3PZ -0.00001 0.00000 0.00000 0.00047 -0.00382 145 4XX 0.00003 -0.00007 0.00045 0.00000 0.00000 146 4YY -0.00022 -0.00008 -0.00011 0.00000 0.00000 147 4ZZ -0.00001 0.00013 -0.00014 0.00000 0.00000 148 4XY -0.00019 -0.00003 -0.00005 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 -0.00021 -0.00007 150 4YZ 0.00000 0.00000 0.00000 0.00009 0.00013 131 132 133 134 135 131 17 H 1S 0.20179 132 2S 0.08379 0.04128 133 3PX 0.01541 0.00502 0.00155 134 3PY -0.00757 -0.00237 -0.00057 0.00088 135 3PZ -0.00002 -0.00001 0.00000 0.00000 0.00089 136 18 N 1S -0.00986 -0.00581 -0.00011 0.00016 0.00000 137 2S 0.02099 0.01241 0.00023 -0.00054 -0.00001 138 2PX -0.04585 -0.04142 0.00103 0.00128 0.00001 139 2PY 0.01545 0.01254 -0.00008 -0.00028 0.00000 140 2PZ -0.00003 -0.00003 0.00000 0.00000 -0.00066 141 3S 0.06854 0.03536 0.00381 0.00022 -0.00003 142 3PX -0.03733 -0.02890 -0.00030 0.00070 0.00001 143 3PY 0.03137 0.01765 0.00178 0.00028 -0.00001 144 3PZ -0.00009 -0.00006 -0.00001 0.00000 -0.00313 145 4XX -0.00247 -0.00128 -0.00004 0.00016 0.00000 146 4YY 0.00046 0.00034 -0.00001 -0.00014 0.00000 147 4ZZ -0.00008 -0.00032 -0.00001 -0.00004 0.00000 148 4XY -0.00157 -0.00124 0.00003 0.00005 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 150 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 136 137 138 139 140 136 18 N 1S 2.06035 137 2S -0.11983 0.40182 138 2PX 0.00136 -0.00205 0.53079 139 2PY 0.00063 -0.00237 0.00008 0.52858 140 2PZ 0.00000 0.00000 0.00000 0.00001 0.53402 141 3S -0.23244 0.51008 -0.01599 0.00379 -0.00001 142 3PX 0.00172 -0.00315 0.30583 -0.00308 0.00000 143 3PY -0.00259 0.00369 -0.00675 0.31245 0.00001 144 3PZ 0.00000 0.00001 -0.00002 0.00002 0.31540 145 4XX -0.01369 -0.00688 -0.00220 0.01298 -0.00002 146 4YY -0.01350 -0.00732 0.00183 0.00128 -0.00003 147 4ZZ -0.01348 -0.00726 0.00039 -0.01432 0.00005 148 4XY 0.00005 -0.00014 0.01660 0.00113 0.00000 149 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00045 150 4YZ 0.00000 0.00000 0.00000 -0.00004 -0.01534 141 142 143 144 145 141 3S 0.68469 142 3PX -0.01667 0.18005 143 3PY 0.01828 -0.00845 0.19209 144 3PZ 0.00001 -0.00001 0.00003 0.19890 145 4XX -0.00789 -0.00109 0.00675 -0.00001 0.00126 146 4YY -0.00958 0.00111 0.00014 -0.00001 -0.00002 147 4ZZ -0.00968 0.00022 -0.00745 0.00002 -0.00049 148 4XY 0.00011 0.00802 0.00074 0.00000 -0.00011 149 4XZ 0.00000 -0.00001 0.00000 -0.00057 0.00000 150 4YZ 0.00000 0.00000 -0.00002 -0.00714 0.00000 146 147 148 149 150 146 4YY 0.00110 147 4ZZ -0.00026 0.00155 148 4XY 0.00010 -0.00001 0.00139 149 4XZ 0.00000 0.00000 0.00000 0.00092 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05253 2 2S -0.01293 0.31595 3 2PX 0.00000 0.00000 0.44360 4 2PY 0.00000 0.00000 0.00000 0.39280 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.34224 6 3S -0.03257 0.23150 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11627 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09543 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06781 10 4XX -0.00112 -0.00534 0.00000 0.00000 0.00000 11 4YY -0.00111 -0.00562 0.00000 0.00000 0.00000 12 4ZZ -0.00110 -0.00599 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00196 0.03198 0.06810 0.03335 0.00000 17 2S -0.00099 0.01456 0.03245 0.01574 0.00000 18 3PX -0.00019 0.00217 0.00060 0.00177 0.00000 19 3PY -0.00008 0.00097 0.00176 -0.00003 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00083 21 3 H 1S -0.00190 0.03104 0.00000 0.03687 0.06351 22 2S -0.00101 0.01481 0.00000 0.01999 0.03411 23 3PX 0.00000 0.00000 0.00118 0.00000 0.00000 24 3PY -0.00010 0.00113 0.00000 -0.00005 0.00110 25 3PZ -0.00016 0.00194 0.00000 0.00163 0.00095 26 4 H 1S -0.00192 0.03122 0.07050 0.02972 0.00017 27 2S -0.00102 0.01459 0.03808 0.01555 0.00011 28 3PX -0.00019 0.00217 0.00054 0.00159 0.00001 29 3PY -0.00008 0.00090 0.00187 -0.00001 -0.00001 30 3PZ 0.00000 0.00001 -0.00001 -0.00002 0.00085 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00005 0.00000 0.00000 -0.00021 33 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 35 2PZ 0.00000 -0.00021 0.00000 0.00000 -0.00090 36 3S 0.00006 -0.00082 0.00000 0.00000 -0.00358 37 3PX 0.00000 0.00000 -0.00078 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00023 0.00000 39 3PZ 0.00017 -0.00195 0.00000 0.00000 -0.00480 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 42 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00014 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 47 2S 0.00000 -0.00014 0.00007 0.00006 -0.00032 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00009 0.00000 0.00000 0.00040 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 57 2S 0.00000 -0.00010 0.00005 0.00003 -0.00024 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00004 -0.00007 -0.00012 -0.00003 63 2PX 0.00000 -0.00002 -0.00001 -0.00019 -0.00006 64 2PY 0.00000 -0.00011 -0.00015 -0.00014 -0.00020 65 2PZ 0.00000 -0.00007 -0.00003 -0.00016 -0.00001 66 3S 0.00006 -0.00075 -0.00157 -0.00187 -0.00011 67 3PX 0.00000 0.00009 -0.00003 -0.00131 -0.00003 68 3PY 0.00009 -0.00096 -0.00110 -0.00029 -0.00151 69 3PZ 0.00009 -0.00106 0.00032 -0.00108 -0.00007 70 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 71 4YY 0.00000 0.00000 0.00001 0.00002 0.00002 72 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00002 0.00001 75 4YZ 0.00000 0.00001 0.00002 0.00004 0.00002 76 10 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 77 2S 0.00000 -0.00012 -0.00006 -0.00010 -0.00006 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00009 0.00007 0.00022 0.00013 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 87 2S 0.00000 -0.00015 0.00014 -0.00019 -0.00012 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00004 -0.00006 -0.00011 -0.00002 93 2PX 0.00000 -0.00006 -0.00007 -0.00019 -0.00010 94 2PY 0.00000 -0.00007 -0.00010 -0.00011 -0.00016 95 2PZ 0.00000 -0.00006 -0.00003 -0.00016 -0.00001 96 3S 0.00005 -0.00051 -0.00143 -0.00146 0.00004 97 3PX 0.00004 -0.00049 -0.00050 -0.00133 -0.00031 98 3PY 0.00005 -0.00039 -0.00090 0.00013 -0.00120 99 3PZ 0.00009 -0.00099 -0.00009 -0.00077 -0.00006 100 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 101 4YY 0.00000 0.00000 0.00000 0.00002 0.00001 102 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 104 4XZ 0.00000 0.00000 0.00001 0.00002 0.00001 105 4YZ 0.00000 0.00001 0.00001 0.00003 0.00002 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00006 0.00004 0.00024 0.00013 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 112 2S 0.00000 -0.00009 0.00001 -0.00016 -0.00008 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 -0.00010 -0.00026 0.00001 0.00001 122 3PX 0.00000 -0.00014 -0.00009 -0.00005 -0.00002 123 3PY 0.00000 -0.00004 -0.00014 -0.00001 0.00004 124 3PZ 0.00000 -0.00010 -0.00032 0.00007 0.00001 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00003 -0.00001 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 N 1S 0.00000 -0.00007 0.00000 -0.00027 -0.00054 137 2S -0.00002 0.00136 0.00001 0.00577 0.01157 138 2PX 0.00000 0.00000 0.00024 0.00001 0.00002 139 2PY -0.00013 0.00491 0.00000 0.00425 0.01855 140 2PZ -0.00026 0.01005 0.00002 0.01867 0.02695 141 3S 0.00014 -0.00285 0.00009 0.01137 0.02512 142 3PX 0.00000 0.00000 0.00350 0.00002 0.00004 143 3PY -0.00070 0.00725 -0.00003 -0.00163 0.02276 144 3PZ -0.00161 0.01636 0.00009 0.02212 0.01697 145 4XX 0.00000 -0.00027 0.00000 -0.00027 -0.00028 146 4YY 0.00000 0.00004 0.00000 -0.00047 0.00062 147 4ZZ -0.00005 0.00116 0.00000 0.00219 -0.00085 148 4XY 0.00000 0.00000 0.00066 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00097 0.00000 0.00000 150 4YZ -0.00009 0.00145 0.00000 -0.00005 0.00161 6 7 8 9 10 6 3S 0.29833 7 3PX 0.00000 0.09531 8 3PY 0.00000 0.00000 0.08065 9 3PZ 0.00000 0.00000 0.00000 0.04626 10 4XX -0.00211 0.00000 0.00000 0.00000 0.00138 11 4YY -0.00421 0.00000 0.00000 0.00000 0.00004 12 4ZZ -0.00634 0.00000 0.00000 0.00000 -0.00024 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04601 0.04417 0.02109 0.00001 0.00149 17 2S 0.02550 0.03336 0.01439 0.00001 0.00171 18 3PX 0.00126 -0.00005 0.00041 0.00000 0.00002 19 3PY 0.00052 0.00040 0.00008 0.00000 -0.00007 20 3PZ 0.00000 0.00000 0.00000 0.00041 0.00000 21 3 H 1S 0.04240 0.00000 0.02615 0.03523 -0.00119 22 2S 0.02133 0.00000 0.02166 0.03031 -0.00232 23 3PX 0.00000 0.00073 0.00000 0.00000 0.00000 24 3PY 0.00070 0.00000 0.00005 0.00016 0.00000 25 3PZ 0.00102 0.00000 0.00037 -0.00009 -0.00005 26 4 H 1S 0.04376 0.04499 0.01585 0.00025 0.00192 27 2S 0.02419 0.03809 0.01286 0.00022 0.00219 28 3PX 0.00125 -0.00003 0.00033 0.00000 0.00003 29 3PY 0.00047 0.00043 0.00011 0.00000 -0.00006 30 3PZ 0.00001 0.00000 0.00000 0.00042 0.00000 31 5 C 1S 0.00006 0.00000 0.00000 0.00017 0.00000 32 2S -0.00082 0.00000 0.00000 -0.00195 0.00000 33 2PX 0.00000 -0.00078 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00023 0.00000 0.00000 35 2PZ -0.00358 0.00000 0.00000 -0.00480 0.00000 36 3S -0.00231 0.00000 0.00001 -0.00667 -0.00003 37 3PX 0.00000 -0.00264 0.00000 0.00000 0.00000 38 3PY -0.00001 0.00000 0.00098 0.00000 0.00000 39 3PZ -0.00665 0.00000 0.00000 -0.00564 -0.00001 40 4XX -0.00003 0.00000 0.00000 -0.00001 0.00000 41 4YY 0.00003 0.00000 0.00000 -0.00012 0.00000 42 4ZZ 0.00005 0.00000 0.00000 0.00039 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 46 6 H 1S -0.00044 -0.00024 0.00001 -0.00036 0.00000 47 2S -0.00168 -0.00014 0.00029 -0.00056 0.00001 48 3PX -0.00001 0.00000 0.00000 -0.00001 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ -0.00001 0.00001 0.00000 -0.00002 0.00000 51 7 H 1S 0.00009 0.00000 0.00002 0.00016 0.00000 52 2S 0.00110 0.00000 0.00006 0.00192 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00026 -0.00020 -0.00001 -0.00026 0.00000 57 2S -0.00112 -0.00011 0.00015 -0.00028 0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ -0.00001 0.00001 0.00000 -0.00002 0.00000 61 9 C 1S 0.00005 0.00008 0.00011 0.00000 0.00000 62 2S -0.00065 -0.00105 -0.00132 0.00006 0.00000 63 2PX 0.00009 -0.00006 -0.00138 0.00004 0.00000 64 2PY -0.00169 -0.00110 -0.00045 -0.00143 0.00001 65 2PZ -0.00157 0.00017 -0.00111 -0.00006 0.00000 66 3S -0.00099 -0.00404 -0.00394 0.00096 0.00012 67 3PX 0.00119 0.00011 -0.00209 0.00065 0.00002 68 3PY -0.00278 -0.00189 0.00008 -0.00238 0.00011 69 3PZ -0.00375 0.00093 -0.00144 0.00003 0.00007 70 4XX -0.00010 -0.00001 -0.00016 -0.00009 0.00000 71 4YY -0.00002 0.00003 0.00010 0.00005 0.00000 72 4ZZ 0.00012 0.00007 0.00015 0.00003 0.00000 73 4XY -0.00003 -0.00001 -0.00002 -0.00001 0.00000 74 4XZ -0.00001 0.00000 0.00003 0.00001 0.00000 75 4YZ 0.00008 0.00004 0.00009 0.00002 0.00000 76 10 H 1S -0.00035 0.00003 -0.00063 0.00002 0.00000 77 2S -0.00139 0.00015 -0.00075 -0.00011 -0.00001 78 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 79 3PY -0.00002 0.00000 -0.00001 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00009 0.00001 0.00009 0.00009 0.00000 82 2S 0.00105 0.00031 0.00121 0.00067 -0.00001 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S -0.00038 -0.00032 0.00004 -0.00025 0.00000 87 2S -0.00148 0.00051 -0.00017 -0.00058 0.00005 88 3PX -0.00001 -0.00001 -0.00001 -0.00001 0.00000 89 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 91 13 C 1S 0.00005 0.00008 0.00010 0.00000 0.00000 92 2S -0.00051 -0.00094 -0.00134 0.00010 0.00000 93 2PX -0.00098 -0.00031 -0.00077 -0.00030 0.00000 94 2PY -0.00053 -0.00070 -0.00092 -0.00116 0.00001 95 2PZ -0.00165 0.00012 -0.00180 -0.00012 0.00001 96 3S -0.00141 -0.00372 -0.00254 0.00118 0.00012 97 3PX -0.00177 -0.00002 -0.00057 0.00024 0.00008 98 3PY -0.00056 -0.00149 0.00013 -0.00187 0.00005 99 3PZ -0.00333 0.00033 -0.00148 0.00004 0.00007 100 4XX -0.00001 0.00000 -0.00029 -0.00010 0.00000 101 4YY -0.00006 -0.00002 0.00016 0.00004 0.00000 102 4ZZ 0.00006 0.00005 0.00019 0.00003 0.00000 103 4XY -0.00006 -0.00001 -0.00002 -0.00001 0.00000 104 4XZ -0.00002 0.00001 -0.00004 0.00001 0.00000 105 4YZ 0.00010 0.00004 0.00015 0.00003 0.00000 106 14 H 1S 0.00008 0.00000 0.00020 0.00011 0.00000 107 2S 0.00100 0.00016 0.00223 0.00086 -0.00001 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S -0.00065 -0.00004 -0.00100 -0.00002 0.00000 112 2S -0.00317 0.00007 -0.00246 -0.00026 -0.00001 113 3PX -0.00001 0.00000 -0.00001 0.00000 0.00000 114 3PY -0.00001 0.00000 -0.00003 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 O 1S 0.00001 0.00001 -0.00001 0.00000 0.00000 117 2S -0.00012 -0.00023 0.00017 0.00003 0.00000 118 2PX -0.00013 -0.00014 0.00006 -0.00007 0.00000 119 2PY -0.00016 -0.00013 -0.00006 0.00005 0.00000 120 2PZ 0.00015 -0.00006 0.00035 0.00004 0.00000 121 3S -0.00140 -0.00105 0.00099 0.00042 0.00002 122 3PX -0.00075 -0.00009 0.00011 -0.00003 0.00004 123 3PY -0.00092 -0.00054 -0.00065 0.00021 0.00001 124 3PZ 0.00124 -0.00037 0.00170 0.00007 0.00003 125 4XX -0.00002 -0.00007 -0.00001 -0.00002 0.00000 126 4YY 0.00005 0.00003 -0.00002 -0.00001 0.00000 127 4ZZ 0.00001 -0.00001 0.00001 -0.00001 0.00000 128 4XY 0.00001 0.00002 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00002 -0.00001 0.00000 0.00000 130 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 131 17 H 1S 0.00001 0.00002 -0.00002 0.00000 0.00000 132 2S 0.00012 0.00016 -0.00014 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 N 1S 0.00081 0.00000 -0.00001 -0.00011 0.00000 137 2S -0.01242 0.00000 0.00030 0.00130 -0.00018 138 2PX 0.00000 -0.00216 0.00002 0.00002 0.00000 139 2PY 0.00213 -0.00001 -0.00158 0.00600 -0.00027 140 2PZ 0.00551 0.00001 0.00617 0.00527 -0.00040 141 3S -0.04153 0.00008 -0.00189 0.00305 -0.00137 142 3PX -0.00003 -0.00082 0.00004 0.00003 0.00000 143 3PY -0.00063 -0.00003 -0.00633 0.00915 -0.00106 144 3PZ 0.00126 0.00005 0.00657 0.00040 -0.00190 145 4XX -0.00075 0.00000 -0.00042 -0.00026 0.00002 146 4YY 0.00026 0.00000 -0.00070 0.00098 0.00002 147 4ZZ 0.00200 0.00000 0.00182 -0.00061 -0.00005 148 4XY 0.00000 0.00041 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00063 0.00000 0.00000 0.00000 150 4YZ 0.00083 0.00000 0.00001 0.00016 -0.00001 11 12 13 14 15 11 4YY 0.00057 12 4ZZ 0.00010 0.00164 13 4XY 0.00000 0.00000 0.00116 14 4XZ 0.00000 0.00000 0.00000 0.00022 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00180 16 2 H 1S -0.00081 -0.00113 0.00301 0.00000 0.00000 17 2S -0.00046 -0.00195 0.00052 0.00000 0.00000 18 3PX -0.00007 -0.00005 0.00004 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 21 3 H 1S -0.00018 0.00086 0.00000 0.00000 0.00334 22 2S 0.00008 0.00149 0.00000 0.00000 0.00062 23 3PX 0.00000 0.00000 -0.00006 -0.00001 0.00000 24 3PY 0.00000 -0.00010 0.00000 0.00000 0.00003 25 3PZ -0.00003 0.00001 0.00000 0.00000 0.00006 26 4 H 1S -0.00097 -0.00112 0.00291 0.00002 0.00001 27 2S -0.00071 -0.00214 0.00055 0.00000 0.00000 28 3PX -0.00007 -0.00005 0.00003 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00002 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ -0.00001 0.00014 0.00000 0.00000 0.00000 36 3S 0.00003 0.00005 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 39 3PZ -0.00012 0.00039 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00002 -0.00005 0.00001 0.00000 0.00001 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 -0.00001 0.00000 0.00000 0.00001 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00002 -0.00004 0.00000 -0.00001 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00002 -0.00001 0.00001 0.00001 0.00001 64 2PY 0.00002 -0.00001 0.00003 0.00002 0.00001 65 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 66 3S 0.00000 -0.00011 0.00008 0.00000 -0.00004 67 3PX 0.00004 -0.00008 0.00001 0.00001 -0.00001 68 3PY 0.00009 -0.00015 0.00007 0.00003 -0.00002 69 3PZ 0.00003 -0.00002 0.00004 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00003 0.00002 0.00001 0.00000 -0.00001 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00001 -0.00001 0.00000 0.00001 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00003 -0.00002 -0.00001 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00001 0.00000 0.00000 93 2PX 0.00001 -0.00001 0.00002 0.00001 0.00000 94 2PY 0.00001 -0.00001 0.00003 0.00002 0.00001 95 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 96 3S -0.00002 -0.00008 0.00007 0.00000 -0.00004 97 3PX 0.00003 -0.00012 0.00004 0.00001 -0.00003 98 3PY 0.00006 -0.00009 0.00006 0.00004 -0.00002 99 3PZ 0.00002 -0.00001 0.00005 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00001 0.00000 0.00000 0.00001 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00003 0.00002 0.00000 0.00000 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 -0.00001 -0.00001 -0.00001 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 N 1S 0.00000 -0.00004 0.00000 0.00000 -0.00007 137 2S 0.00014 0.00133 0.00000 0.00000 0.00174 138 2PX 0.00000 0.00000 0.00047 0.00064 0.00000 139 2PY -0.00029 0.00236 0.00000 0.00000 0.00058 140 2PZ 0.00054 0.00019 0.00000 0.00000 0.00330 141 3S 0.00063 0.00338 0.00000 0.00000 0.00179 142 3PX 0.00000 0.00000 0.00048 0.00077 0.00000 143 3PY -0.00077 0.00292 0.00000 0.00000 -0.00005 144 3PZ 0.00112 0.00037 0.00000 0.00000 0.00093 145 4XX 0.00001 -0.00004 0.00000 0.00000 -0.00002 146 4YY -0.00001 -0.00009 0.00000 0.00000 -0.00001 147 4ZZ -0.00005 0.00006 0.00000 0.00000 -0.00009 148 4XY 0.00000 0.00000 -0.00004 -0.00002 0.00000 149 4XZ 0.00000 0.00000 -0.00004 0.00001 0.00000 150 4YZ -0.00001 -0.00007 0.00000 0.00000 0.00011 16 17 18 19 20 16 2 H 1S 0.21166 17 2S 0.08336 0.08858 18 3PX 0.00000 0.00000 0.00041 19 3PY 0.00000 0.00000 0.00000 0.00024 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 21 3 H 1S -0.00039 -0.00477 0.00000 0.00004 0.00004 22 2S -0.00515 -0.01167 -0.00006 0.00009 0.00014 23 3PX 0.00004 0.00013 0.00000 0.00000 0.00000 24 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 26 4 H 1S -0.00039 -0.00473 0.00008 0.00000 0.00000 27 2S -0.00548 -0.01165 0.00014 0.00000 0.00000 28 3PX 0.00008 0.00015 0.00001 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00005 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 35 2PZ -0.00001 -0.00024 0.00000 0.00000 0.00000 36 3S -0.00026 -0.00112 0.00000 0.00000 -0.00001 37 3PX -0.00020 -0.00011 0.00000 0.00000 0.00001 38 3PY -0.00001 0.00015 0.00000 0.00000 0.00000 39 3PZ -0.00026 -0.00028 0.00000 0.00000 -0.00002 40 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00004 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00034 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00001 0.00002 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00023 0.00000 0.00000 0.00000 57 2S 0.00023 0.00213 0.00000 0.00000 0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00008 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00011 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00007 0.00000 0.00000 0.00000 66 3S 0.00010 0.00097 0.00000 0.00000 0.00000 67 3PX 0.00008 0.00059 0.00000 0.00000 0.00000 68 3PY 0.00009 0.00094 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00031 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 87 2S 0.00000 0.00001 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00028 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 94 2PY -0.00001 -0.00089 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00021 0.00000 0.00000 0.00000 96 3S -0.00030 -0.00096 0.00000 -0.00002 0.00000 97 3PX -0.00009 0.00012 0.00000 0.00000 0.00000 98 3PY -0.00063 -0.00223 0.00000 -0.00002 -0.00001 99 3PZ -0.00007 -0.00021 0.00000 -0.00001 0.00000 100 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00003 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 107 2S 0.00000 0.00026 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 O 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 117 2S 0.00000 0.00029 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00011 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00079 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00037 0.00000 0.00000 0.00000 121 3S -0.00012 0.00328 0.00002 0.00001 0.00002 122 3PX 0.00006 0.00091 0.00001 0.00000 0.00001 123 3PY -0.00021 0.00319 0.00004 0.00002 0.00003 124 3PZ -0.00025 0.00183 0.00004 0.00002 0.00001 125 4XX 0.00000 -0.00004 0.00000 0.00000 0.00000 126 4YY 0.00000 -0.00016 0.00000 0.00000 0.00000 127 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 130 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 132 2S 0.00002 -0.00021 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 137 2S -0.00006 -0.00119 0.00000 0.00000 0.00000 138 2PX -0.00005 -0.00110 0.00000 0.00000 0.00000 139 2PY -0.00015 -0.00198 0.00000 0.00001 0.00001 140 2PZ -0.00008 -0.00121 0.00000 0.00001 0.00001 141 3S -0.00157 -0.00575 -0.00001 -0.00001 0.00002 142 3PX -0.00014 -0.00248 0.00000 -0.00001 -0.00001 143 3PY -0.00238 -0.00469 -0.00003 0.00004 0.00010 144 3PZ -0.00137 -0.00409 -0.00001 0.00005 0.00004 145 4XX 0.00000 0.00009 0.00000 0.00000 0.00000 146 4YY 0.00003 0.00027 0.00000 0.00000 0.00000 147 4ZZ -0.00001 -0.00024 0.00000 0.00000 0.00000 148 4XY 0.00004 0.00015 0.00000 0.00000 0.00000 149 4XZ 0.00003 0.00007 0.00000 0.00000 0.00000 150 4YZ 0.00004 0.00005 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21465 22 2S 0.09440 0.10642 23 3PX 0.00000 0.00000 0.00014 24 3PY 0.00000 0.00000 0.00000 0.00021 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 26 4 H 1S -0.00040 -0.00558 0.00004 0.00004 0.00000 27 2S -0.00542 -0.01363 0.00015 0.00008 -0.00006 28 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 29 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 30 3PZ 0.00004 0.00015 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00009 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00040 0.00000 0.00000 0.00000 36 3S 0.00009 0.00110 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00002 0.00006 0.00000 0.00000 0.00000 39 3PZ 0.00016 0.00192 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S 0.00000 0.00003 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 -0.00019 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 57 2S 0.00000 0.00002 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 63 2PX -0.00001 -0.00010 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00018 0.00000 0.00000 0.00000 65 2PZ -0.00001 0.00005 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00120 -0.00001 0.00000 -0.00002 67 3PX -0.00021 -0.00044 0.00000 0.00000 -0.00001 68 3PY 0.00010 -0.00001 -0.00001 0.00000 0.00000 69 3PZ -0.00041 0.00004 0.00001 0.00001 -0.00001 70 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00030 0.00000 0.00000 0.00000 77 2S 0.00033 0.00263 0.00000 0.00001 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00001 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 87 2S -0.00004 -0.00035 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 93 2PX -0.00001 -0.00016 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00009 0.00000 0.00000 0.00000 95 2PZ -0.00001 0.00014 0.00000 0.00000 0.00000 96 3S -0.00031 -0.00099 0.00000 0.00000 -0.00001 97 3PX -0.00022 -0.00059 0.00000 0.00000 -0.00001 98 3PY 0.00018 0.00029 0.00000 0.00000 0.00000 99 3PZ -0.00033 0.00005 0.00000 0.00001 -0.00001 100 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 -0.00008 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00039 0.00000 0.00000 0.00000 112 2S 0.00040 0.00327 0.00001 0.00001 0.00001 113 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 121 3S 0.00000 -0.00003 0.00000 0.00000 0.00000 122 3PX -0.00001 -0.00008 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ -0.00001 -0.00052 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 137 2S -0.00006 -0.00103 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 140 2PZ -0.00029 -0.00485 0.00000 0.00000 0.00002 141 3S -0.00222 -0.00528 0.00000 0.00001 0.00000 142 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 143 3PY -0.00017 -0.00015 0.00000 -0.00003 0.00001 144 3PZ -0.00405 -0.01216 0.00000 0.00003 0.00018 145 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 146 4YY -0.00001 -0.00024 0.00000 0.00000 0.00000 147 4ZZ 0.00016 0.00076 0.00000 0.00000 0.00001 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ -0.00001 -0.00005 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21428 27 2S 0.09337 0.10411 28 3PX 0.00000 0.00000 0.00037 29 3PY 0.00000 0.00000 0.00000 0.00025 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00007 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 35 2PZ -0.00002 -0.00032 0.00000 0.00000 0.00000 36 3S -0.00044 -0.00168 -0.00001 0.00000 -0.00001 37 3PX -0.00024 -0.00014 0.00000 0.00000 0.00001 38 3PY 0.00001 0.00029 0.00000 0.00000 0.00000 39 3PZ -0.00036 -0.00056 -0.00001 0.00000 -0.00002 40 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00032 0.00000 0.00000 0.00000 47 2S 0.00032 0.00258 0.00000 0.00000 0.00002 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00001 0.00003 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 57 2S -0.00003 -0.00034 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 64 2PY -0.00002 -0.00013 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00147 0.00000 -0.00002 0.00000 67 3PX 0.00002 -0.00007 0.00000 0.00000 0.00000 68 3PY -0.00063 -0.00079 0.00000 -0.00001 -0.00001 69 3PZ 0.00009 0.00041 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 77 2S -0.00003 -0.00033 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00001 0.00001 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00027 0.00000 0.00000 0.00000 87 2S 0.00033 0.00252 0.00000 0.00001 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00008 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00019 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00014 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 96 3S 0.00008 0.00095 0.00000 0.00000 0.00000 97 3PX 0.00015 0.00129 0.00000 0.00000 0.00000 98 3PY 0.00006 0.00065 0.00000 0.00000 0.00000 99 3PZ 0.00001 0.00026 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00009 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 3S 0.00000 0.00006 0.00000 0.00000 0.00000 122 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00004 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00009 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 137 2S -0.00007 -0.00114 0.00000 0.00000 0.00000 138 2PX -0.00006 -0.00109 0.00000 0.00000 0.00000 139 2PY -0.00014 -0.00220 0.00000 0.00000 0.00001 140 2PZ -0.00008 -0.00123 0.00000 0.00001 0.00001 141 3S -0.00230 -0.00596 -0.00003 -0.00001 0.00004 142 3PX -0.00025 -0.00189 0.00000 0.00001 0.00000 143 3PY -0.00168 -0.00522 -0.00002 0.00004 0.00008 144 3PZ -0.00206 -0.00488 -0.00002 0.00005 0.00004 145 4XX 0.00000 0.00017 0.00000 0.00000 0.00000 146 4YY 0.00003 0.00024 0.00000 0.00000 0.00000 147 4ZZ -0.00001 -0.00029 0.00000 0.00000 0.00000 148 4XY 0.00005 0.00017 0.00000 0.00000 0.00000 149 4XZ 0.00003 0.00009 0.00000 0.00000 0.00000 150 4YZ 0.00004 0.00004 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 C 1S 2.05253 32 2S -0.01293 0.31595 33 2PX 0.00000 0.00000 0.44360 34 2PY 0.00000 0.00000 0.00000 0.39312 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.34193 36 3S -0.03257 0.23150 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11627 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09557 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.06766 40 4XX -0.00112 -0.00534 0.00000 0.00000 0.00000 41 4YY -0.00111 -0.00562 0.00000 0.00000 0.00000 42 4ZZ -0.00110 -0.00599 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00192 0.03122 0.07049 0.02974 0.00016 47 2S -0.00102 0.01459 0.03807 0.01557 0.00010 48 3PX -0.00019 0.00217 0.00054 0.00160 0.00001 49 3PY -0.00008 0.00090 0.00187 -0.00001 -0.00001 50 3PZ 0.00000 0.00001 -0.00001 -0.00001 0.00085 51 7 H 1S -0.00190 0.03104 0.00000 0.03711 0.06327 52 2S -0.00101 0.01481 0.00000 0.02012 0.03399 53 3PX 0.00000 0.00000 0.00118 0.00000 0.00000 54 3PY -0.00010 0.00114 0.00000 -0.00005 0.00110 55 3PZ -0.00016 0.00193 0.00000 0.00164 0.00094 56 8 H 1S -0.00196 0.03198 0.06812 0.03334 0.00000 57 2S -0.00099 0.01456 0.03246 0.01573 0.00000 58 3PX -0.00019 0.00217 0.00060 0.00177 0.00000 59 3PY -0.00008 0.00097 0.00176 -0.00003 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00083 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00004 -0.00007 -0.00012 -0.00003 63 2PX 0.00000 -0.00002 -0.00001 -0.00019 -0.00006 64 2PY 0.00000 -0.00011 -0.00015 -0.00014 -0.00021 65 2PZ 0.00000 -0.00007 -0.00003 -0.00017 -0.00001 66 3S 0.00006 -0.00075 -0.00157 -0.00187 -0.00011 67 3PX 0.00000 0.00009 -0.00003 -0.00131 -0.00003 68 3PY 0.00009 -0.00096 -0.00110 -0.00028 -0.00152 69 3PZ 0.00009 -0.00106 0.00032 -0.00108 -0.00007 70 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 71 4YY 0.00000 0.00000 0.00001 0.00002 0.00002 72 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00002 0.00001 75 4YZ 0.00000 0.00001 0.00002 0.00004 0.00002 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00009 0.00007 0.00022 0.00013 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 82 2S 0.00000 -0.00012 -0.00006 -0.00010 -0.00006 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 87 2S 0.00000 -0.00015 0.00014 -0.00019 -0.00012 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00004 -0.00006 -0.00010 -0.00002 93 2PX 0.00000 -0.00006 -0.00007 -0.00019 -0.00010 94 2PY 0.00000 -0.00007 -0.00010 -0.00011 -0.00016 95 2PZ 0.00000 -0.00006 -0.00003 -0.00016 -0.00001 96 3S 0.00005 -0.00051 -0.00143 -0.00146 0.00004 97 3PX 0.00004 -0.00049 -0.00050 -0.00133 -0.00031 98 3PY 0.00005 -0.00039 -0.00090 0.00013 -0.00120 99 3PZ 0.00009 -0.00099 -0.00009 -0.00077 -0.00006 100 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 101 4YY 0.00000 0.00000 0.00000 0.00002 0.00001 102 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 104 4XZ 0.00000 0.00000 0.00001 0.00002 0.00001 105 4YZ 0.00000 0.00001 0.00001 0.00003 0.00002 106 14 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 107 2S 0.00000 -0.00009 0.00001 -0.00016 -0.00008 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00006 0.00004 0.00024 0.00013 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 121 3S 0.00000 -0.00010 -0.00026 0.00001 0.00001 122 3PX 0.00000 -0.00014 -0.00009 -0.00005 -0.00002 123 3PY 0.00000 -0.00004 -0.00014 -0.00001 0.00004 124 3PZ 0.00000 -0.00010 -0.00033 0.00007 0.00001 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00003 -0.00001 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 N 1S 0.00000 -0.00007 0.00000 -0.00026 -0.00054 137 2S -0.00002 0.00136 0.00001 0.00573 0.01161 138 2PX 0.00000 0.00000 0.00024 0.00001 0.00002 139 2PY -0.00013 0.00487 0.00000 0.00416 0.01849 140 2PZ -0.00027 0.01008 0.00002 0.01861 0.02717 141 3S 0.00014 -0.00285 0.00008 0.01128 0.02520 142 3PX 0.00000 0.00000 0.00350 0.00002 0.00004 143 3PY -0.00070 0.00720 -0.00003 -0.00168 0.02269 144 3PZ -0.00162 0.01642 0.00009 0.02204 0.01718 145 4XX 0.00000 -0.00027 0.00000 -0.00027 -0.00028 146 4YY 0.00000 0.00004 0.00000 -0.00046 0.00061 147 4ZZ -0.00005 0.00117 0.00000 0.00219 -0.00084 148 4XY 0.00000 0.00000 0.00065 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00097 0.00000 0.00000 150 4YZ -0.00009 0.00145 0.00000 -0.00006 0.00161 36 37 38 39 40 36 3S 0.29832 37 3PX 0.00000 0.09532 38 3PY 0.00000 0.00000 0.08079 39 3PZ 0.00000 0.00000 0.00000 0.04612 40 4XX -0.00211 0.00000 0.00000 0.00000 0.00138 41 4YY -0.00419 0.00000 0.00000 0.00000 0.00004 42 4ZZ -0.00635 0.00000 0.00000 0.00000 -0.00024 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.04376 0.04498 0.01588 0.00024 0.00192 47 2S 0.02419 0.03808 0.01288 0.00021 0.00219 48 3PX 0.00125 -0.00003 0.00033 0.00000 0.00003 49 3PY 0.00047 0.00043 0.00011 0.00000 -0.00006 50 3PZ 0.00001 0.00000 0.00000 0.00042 0.00000 51 7 H 1S 0.04240 0.00000 0.02630 0.03508 -0.00119 52 2S 0.02133 0.00000 0.02179 0.03018 -0.00232 53 3PX 0.00000 0.00073 0.00000 0.00000 0.00000 54 3PY 0.00071 0.00000 0.00005 0.00017 0.00000 55 3PZ 0.00101 0.00000 0.00037 -0.00009 -0.00005 56 8 H 1S 0.04600 0.04418 0.02108 0.00000 0.00149 57 2S 0.02550 0.03337 0.01439 0.00000 0.00171 58 3PX 0.00126 -0.00005 0.00041 0.00000 0.00002 59 3PY 0.00052 0.00040 0.00008 0.00000 -0.00007 60 3PZ 0.00000 0.00000 0.00000 0.00041 0.00000 61 9 C 1S 0.00005 0.00008 0.00011 0.00000 0.00000 62 2S -0.00065 -0.00105 -0.00132 0.00006 0.00000 63 2PX 0.00009 -0.00006 -0.00138 0.00004 0.00000 64 2PY -0.00168 -0.00110 -0.00044 -0.00143 0.00001 65 2PZ -0.00158 0.00017 -0.00111 -0.00006 0.00000 66 3S -0.00099 -0.00404 -0.00393 0.00096 0.00012 67 3PX 0.00119 0.00011 -0.00209 0.00065 0.00002 68 3PY -0.00276 -0.00189 0.00009 -0.00238 0.00011 69 3PZ -0.00377 0.00093 -0.00144 0.00003 0.00007 70 4XX -0.00010 -0.00001 -0.00016 -0.00009 0.00000 71 4YY -0.00002 0.00003 0.00010 0.00005 0.00000 72 4ZZ 0.00012 0.00007 0.00015 0.00003 0.00000 73 4XY -0.00003 -0.00001 -0.00002 -0.00001 0.00000 74 4XZ -0.00001 0.00000 0.00003 0.00001 0.00000 75 4YZ 0.00008 0.00004 0.00009 0.00002 0.00000 76 10 H 1S 0.00009 0.00001 0.00009 0.00009 0.00000 77 2S 0.00105 0.00031 0.00121 0.00068 -0.00001 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S -0.00035 0.00003 -0.00063 0.00002 0.00000 82 2S -0.00139 0.00015 -0.00075 -0.00011 -0.00001 83 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 84 3PY -0.00002 0.00000 -0.00001 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S -0.00038 -0.00032 0.00004 -0.00025 0.00000 87 2S -0.00148 0.00051 -0.00017 -0.00058 0.00005 88 3PX -0.00001 -0.00001 -0.00001 -0.00001 0.00000 89 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 91 13 C 1S 0.00005 0.00008 0.00010 0.00000 0.00000 92 2S -0.00051 -0.00094 -0.00133 0.00010 0.00000 93 2PX -0.00098 -0.00031 -0.00076 -0.00030 0.00000 94 2PY -0.00052 -0.00070 -0.00090 -0.00116 0.00001 95 2PZ -0.00165 0.00012 -0.00181 -0.00013 0.00001 96 3S -0.00141 -0.00372 -0.00254 0.00118 0.00012 97 3PX -0.00176 -0.00002 -0.00057 0.00025 0.00008 98 3PY -0.00055 -0.00149 0.00013 -0.00187 0.00005 99 3PZ -0.00335 0.00033 -0.00148 0.00004 0.00007 100 4XX -0.00001 0.00000 -0.00029 -0.00010 0.00000 101 4YY -0.00006 -0.00002 0.00016 0.00004 0.00000 102 4ZZ 0.00006 0.00005 0.00019 0.00003 0.00000 103 4XY -0.00006 -0.00001 -0.00002 -0.00001 0.00000 104 4XZ -0.00002 0.00001 -0.00004 0.00001 0.00000 105 4YZ 0.00010 0.00004 0.00015 0.00003 0.00000 106 14 H 1S -0.00065 -0.00004 -0.00100 -0.00002 0.00000 107 2S -0.00317 0.00007 -0.00246 -0.00026 -0.00001 108 3PX -0.00001 0.00000 -0.00001 0.00000 0.00000 109 3PY -0.00001 0.00000 -0.00003 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00008 0.00000 0.00020 0.00011 0.00000 112 2S 0.00100 0.00016 0.00222 0.00086 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 O 1S 0.00001 0.00001 -0.00001 0.00000 0.00000 117 2S -0.00012 -0.00023 0.00017 0.00003 0.00000 118 2PX -0.00013 -0.00014 0.00006 -0.00006 0.00000 119 2PY -0.00016 -0.00013 -0.00006 0.00005 0.00000 120 2PZ 0.00015 -0.00006 0.00035 0.00005 0.00000 121 3S -0.00140 -0.00104 0.00099 0.00043 0.00002 122 3PX -0.00075 -0.00010 0.00011 -0.00002 0.00004 123 3PY -0.00091 -0.00053 -0.00065 0.00022 0.00001 124 3PZ 0.00123 -0.00038 0.00170 0.00007 0.00003 125 4XX -0.00002 -0.00007 -0.00001 -0.00002 0.00000 126 4YY 0.00005 0.00003 -0.00002 -0.00001 0.00000 127 4ZZ 0.00001 -0.00001 0.00001 -0.00001 0.00000 128 4XY 0.00001 0.00002 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00002 -0.00001 0.00000 0.00000 130 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 131 17 H 1S 0.00001 0.00002 -0.00002 0.00000 0.00000 132 2S 0.00012 0.00015 -0.00014 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 N 1S 0.00081 0.00000 -0.00001 -0.00011 0.00000 137 2S -0.01242 0.00000 0.00030 0.00131 -0.00018 138 2PX 0.00000 -0.00216 0.00002 0.00002 0.00000 139 2PY 0.00211 -0.00001 -0.00161 0.00598 -0.00027 140 2PZ 0.00553 0.00001 0.00615 0.00534 -0.00040 141 3S -0.04155 0.00008 -0.00191 0.00304 -0.00137 142 3PX -0.00003 -0.00082 0.00004 0.00003 0.00000 143 3PY -0.00063 -0.00003 -0.00636 0.00912 -0.00105 144 3PZ 0.00127 0.00005 0.00655 0.00047 -0.00191 145 4XX -0.00075 0.00000 -0.00042 -0.00026 0.00002 146 4YY 0.00025 0.00000 -0.00070 0.00097 0.00002 147 4ZZ 0.00201 0.00000 0.00181 -0.00060 -0.00005 148 4XY 0.00000 0.00041 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00063 0.00000 0.00000 0.00000 150 4YZ 0.00082 0.00000 0.00001 0.00016 -0.00001 41 42 43 44 45 41 4YY 0.00057 42 4ZZ 0.00010 0.00165 43 4XY 0.00000 0.00000 0.00116 44 4XZ 0.00000 0.00000 0.00000 0.00022 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00180 46 6 H 1S -0.00097 -0.00112 0.00292 0.00002 0.00001 47 2S -0.00071 -0.00214 0.00055 0.00000 0.00000 48 3PX -0.00007 -0.00005 0.00003 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 51 7 H 1S -0.00017 0.00084 0.00000 0.00000 0.00335 52 2S 0.00010 0.00148 0.00000 0.00000 0.00063 53 3PX 0.00000 0.00000 -0.00006 -0.00001 0.00000 54 3PY 0.00000 -0.00010 0.00000 0.00000 0.00003 55 3PZ -0.00003 0.00001 0.00000 0.00000 0.00006 56 8 H 1S -0.00081 -0.00113 0.00301 0.00000 0.00000 57 2S -0.00046 -0.00195 0.00052 0.00000 0.00000 58 3PX -0.00007 -0.00005 0.00004 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00002 -0.00001 0.00001 0.00001 0.00001 64 2PY 0.00002 -0.00001 0.00003 0.00002 0.00001 65 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 66 3S 0.00000 -0.00011 0.00008 0.00000 -0.00004 67 3PX 0.00004 -0.00008 0.00001 0.00001 -0.00001 68 3PY 0.00009 -0.00015 0.00007 0.00003 -0.00002 69 3PZ 0.00003 -0.00002 0.00004 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00001 -0.00001 0.00000 0.00001 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S -0.00003 0.00002 0.00001 0.00000 -0.00001 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00003 -0.00002 -0.00001 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00001 0.00000 0.00000 93 2PX 0.00001 -0.00001 0.00002 0.00001 0.00000 94 2PY 0.00001 -0.00001 0.00003 0.00002 0.00001 95 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 96 3S -0.00002 -0.00008 0.00007 0.00000 -0.00004 97 3PX 0.00003 -0.00012 0.00004 0.00001 -0.00003 98 3PY 0.00006 -0.00009 0.00006 0.00004 -0.00002 99 3PZ 0.00002 -0.00001 0.00005 0.00000 -0.00001 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00003 0.00002 0.00000 0.00000 -0.00001 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00001 0.00000 0.00000 0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 -0.00001 -0.00001 -0.00001 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 N 1S 0.00000 -0.00004 0.00000 0.00000 -0.00007 137 2S 0.00014 0.00134 0.00000 0.00000 0.00173 138 2PX 0.00000 0.00000 0.00047 0.00064 0.00000 139 2PY -0.00029 0.00237 0.00000 0.00000 0.00056 140 2PZ 0.00052 0.00020 0.00000 0.00000 0.00330 141 3S 0.00062 0.00340 0.00000 0.00000 0.00179 142 3PX 0.00000 0.00000 0.00048 0.00078 0.00000 143 3PY -0.00077 0.00292 0.00000 0.00000 -0.00005 144 3PZ 0.00110 0.00039 0.00000 0.00000 0.00093 145 4XX 0.00001 -0.00004 0.00000 0.00000 -0.00002 146 4YY -0.00001 -0.00009 0.00000 0.00000 -0.00001 147 4ZZ -0.00005 0.00006 0.00000 0.00000 -0.00009 148 4XY 0.00000 0.00000 -0.00004 -0.00002 0.00000 149 4XZ 0.00000 0.00000 -0.00004 0.00001 0.00000 150 4YZ -0.00001 -0.00007 0.00000 0.00000 0.00011 46 47 48 49 50 46 6 H 1S 0.21428 47 2S 0.09336 0.10410 48 3PX 0.00000 0.00000 0.00037 49 3PY 0.00000 0.00000 0.00000 0.00025 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 51 7 H 1S -0.00040 -0.00542 0.00000 0.00004 0.00004 52 2S -0.00558 -0.01363 -0.00006 0.00009 0.00015 53 3PX 0.00004 0.00015 0.00000 0.00000 0.00000 54 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 55 3PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 56 8 H 1S -0.00039 -0.00548 0.00008 0.00000 0.00000 57 2S -0.00473 -0.01165 0.00015 0.00000 0.00000 58 3PX 0.00008 0.00014 0.00001 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 64 2PY -0.00002 -0.00013 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00147 0.00000 -0.00002 0.00000 67 3PX 0.00002 -0.00007 0.00000 0.00000 0.00000 68 3PY -0.00063 -0.00080 0.00000 -0.00001 -0.00001 69 3PZ 0.00009 0.00041 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00001 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 82 2S -0.00003 -0.00033 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00027 0.00000 0.00000 0.00000 87 2S 0.00033 0.00252 0.00000 0.00001 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00008 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00019 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00014 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 96 3S 0.00008 0.00095 0.00000 0.00000 0.00000 97 3PX 0.00015 0.00129 0.00000 0.00000 0.00000 98 3PY 0.00006 0.00064 0.00000 0.00000 0.00000 99 3PZ 0.00001 0.00026 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00009 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 3S 0.00000 0.00006 0.00000 0.00000 0.00000 122 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00004 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00009 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 137 2S -0.00007 -0.00114 0.00000 0.00000 0.00000 138 2PX -0.00006 -0.00109 0.00000 0.00000 0.00000 139 2PY -0.00014 -0.00219 0.00000 0.00000 0.00001 140 2PZ -0.00008 -0.00124 0.00000 0.00001 0.00001 141 3S -0.00230 -0.00596 -0.00003 -0.00001 0.00004 142 3PX -0.00025 -0.00188 0.00000 0.00001 0.00000 143 3PY -0.00167 -0.00519 -0.00002 0.00004 0.00008 144 3PZ -0.00207 -0.00490 -0.00002 0.00005 0.00004 145 4XX 0.00000 0.00017 0.00000 0.00000 0.00000 146 4YY 0.00003 0.00024 0.00000 0.00000 0.00000 147 4ZZ -0.00001 -0.00029 0.00000 0.00000 0.00000 148 4XY 0.00005 0.00017 0.00000 0.00000 0.00000 149 4XZ 0.00003 0.00009 0.00000 0.00000 0.00000 150 4YZ 0.00004 0.00004 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.21465 52 2S 0.09440 0.10643 53 3PX 0.00000 0.00000 0.00014 54 3PY 0.00000 0.00000 0.00000 0.00021 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 56 8 H 1S -0.00039 -0.00515 0.00004 0.00004 0.00000 57 2S -0.00477 -0.01168 0.00013 0.00008 -0.00005 58 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 59 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 60 3PZ 0.00004 0.00014 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 63 2PX -0.00001 -0.00010 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00018 0.00000 0.00000 0.00000 65 2PZ -0.00001 0.00005 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00120 -0.00001 0.00000 -0.00002 67 3PX -0.00021 -0.00044 0.00000 0.00000 -0.00001 68 3PY 0.00010 -0.00001 -0.00001 0.00000 0.00000 69 3PZ -0.00041 0.00004 0.00001 0.00001 -0.00001 70 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00030 0.00000 0.00000 0.00000 82 2S 0.00033 0.00263 0.00000 0.00001 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 87 2S -0.00004 -0.00035 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 93 2PX -0.00001 -0.00016 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00009 0.00000 0.00000 0.00000 95 2PZ -0.00001 0.00013 0.00000 0.00000 0.00000 96 3S -0.00031 -0.00100 0.00000 0.00000 -0.00001 97 3PX -0.00022 -0.00059 0.00000 0.00000 -0.00001 98 3PY 0.00018 0.00029 0.00000 0.00000 0.00000 99 3PZ -0.00033 0.00005 0.00000 0.00001 -0.00001 100 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00039 0.00000 0.00000 0.00000 107 2S 0.00040 0.00327 0.00001 0.00001 0.00001 108 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00001 -0.00008 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 121 3S 0.00000 -0.00003 0.00000 0.00000 0.00000 122 3PX -0.00001 -0.00008 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ -0.00001 -0.00052 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 137 2S -0.00006 -0.00103 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 140 2PZ -0.00029 -0.00485 0.00000 0.00000 0.00002 141 3S -0.00222 -0.00528 0.00000 0.00001 0.00000 142 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 143 3PY -0.00017 -0.00014 0.00000 -0.00003 0.00001 144 3PZ -0.00406 -0.01216 0.00000 0.00003 0.00018 145 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 146 4YY -0.00001 -0.00024 0.00000 0.00000 0.00000 147 4ZZ 0.00016 0.00076 0.00000 0.00000 0.00001 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ -0.00001 -0.00005 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.21166 57 2S 0.08337 0.08861 58 3PX 0.00000 0.00000 0.00041 59 3PY 0.00000 0.00000 0.00000 0.00024 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00008 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00011 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00007 0.00000 0.00000 0.00000 66 3S 0.00010 0.00097 0.00000 0.00000 0.00000 67 3PX 0.00008 0.00059 0.00000 0.00000 0.00000 68 3PY 0.00009 0.00094 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00031 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 87 2S 0.00000 0.00001 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00028 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 94 2PY -0.00001 -0.00089 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00021 0.00000 0.00000 0.00000 96 3S -0.00030 -0.00096 0.00000 -0.00002 0.00000 97 3PX -0.00009 0.00012 0.00000 0.00000 0.00000 98 3PY -0.00063 -0.00222 0.00000 -0.00002 -0.00001 99 3PZ -0.00007 -0.00021 0.00000 -0.00001 0.00000 100 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00003 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 112 2S 0.00000 0.00026 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 O 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 117 2S 0.00000 0.00029 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00011 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00079 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00038 0.00000 0.00000 0.00000 121 3S -0.00012 0.00328 0.00002 0.00001 0.00002 122 3PX 0.00006 0.00091 0.00001 0.00000 0.00001 123 3PY -0.00021 0.00318 0.00004 0.00002 0.00003 124 3PZ -0.00026 0.00185 0.00004 0.00002 0.00001 125 4XX 0.00000 -0.00004 0.00000 0.00000 0.00000 126 4YY 0.00000 -0.00016 0.00000 0.00000 0.00000 127 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 130 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 132 2S 0.00002 -0.00021 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 137 2S -0.00006 -0.00119 0.00000 0.00000 0.00000 138 2PX -0.00005 -0.00110 0.00000 0.00000 0.00000 139 2PY -0.00015 -0.00198 0.00000 0.00001 0.00001 140 2PZ -0.00009 -0.00122 0.00000 0.00001 0.00001 141 3S -0.00157 -0.00576 -0.00001 -0.00001 0.00002 142 3PX -0.00014 -0.00249 0.00000 -0.00001 -0.00001 143 3PY -0.00237 -0.00466 -0.00003 0.00004 0.00010 144 3PZ -0.00138 -0.00412 -0.00001 0.00005 0.00004 145 4XX 0.00000 0.00009 0.00000 0.00000 0.00000 146 4YY 0.00003 0.00027 0.00000 0.00000 0.00000 147 4ZZ -0.00001 -0.00024 0.00000 0.00000 0.00000 148 4XY 0.00004 0.00014 0.00000 0.00000 0.00000 149 4XZ 0.00003 0.00007 0.00000 0.00000 0.00000 150 4YZ 0.00004 0.00005 0.00000 0.00000 0.00000 61 62 63 64 65 61 9 C 1S 2.05245 62 2S -0.01287 0.31535 63 2PX 0.00000 0.00000 0.35327 64 2PY 0.00000 0.00000 0.00000 0.38799 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.43800 66 3S -0.03250 0.23097 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.07361 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09004 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.11397 70 4XX -0.00111 -0.00570 0.00000 0.00000 0.00000 71 4YY -0.00111 -0.00569 0.00000 0.00000 0.00000 72 4ZZ -0.00110 -0.00558 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S -0.00190 0.03103 0.00018 0.03150 0.06873 77 2S -0.00098 0.01430 0.00011 0.01657 0.03641 78 3PX 0.00000 0.00001 0.00088 -0.00002 -0.00001 79 3PY -0.00008 0.00096 -0.00001 -0.00002 0.00187 80 3PZ -0.00018 0.00211 0.00001 0.00163 0.00049 81 11 H 1S -0.00190 0.03103 0.00018 0.03175 0.06849 82 2S -0.00098 0.01430 0.00011 0.01670 0.03628 83 3PX 0.00000 0.00001 0.00088 -0.00002 -0.00001 84 3PY -0.00008 0.00096 -0.00001 -0.00002 0.00188 85 3PZ -0.00018 0.00210 0.00001 0.00164 0.00048 86 12 H 1S -0.00192 0.03148 0.06765 0.03271 0.00000 87 2S -0.00108 0.01537 0.03491 0.01718 0.00000 88 3PX -0.00017 0.00207 0.00115 0.00150 0.00000 89 3PY -0.00009 0.00102 0.00105 -0.00001 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00115 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00006 -0.00028 0.00000 0.00000 93 2PX 0.00000 -0.00018 -0.00072 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00001 -0.00002 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 96 3S 0.00009 -0.00148 -0.00505 0.00008 0.00000 97 3PX 0.00017 -0.00161 -0.00253 -0.00004 0.00000 98 3PY 0.00000 0.00000 0.00014 0.00017 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00081 100 4XX 0.00000 0.00002 0.00015 0.00000 0.00000 101 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00001 -0.00002 0.00000 -0.00001 107 2S 0.00000 -0.00012 -0.00007 0.00006 0.00003 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 -0.00001 -0.00002 0.00000 -0.00001 112 2S 0.00000 -0.00012 -0.00007 0.00006 0.00003 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00003 0.00000 0.00000 122 3PX 0.00000 0.00001 0.00006 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 N 1S 0.00000 -0.00007 -0.00052 -0.00031 0.00000 137 2S -0.00003 0.00145 0.01102 0.00653 0.00000 138 2PX -0.00026 0.00968 0.02356 0.02042 0.00000 139 2PY -0.00016 0.00594 0.02002 0.00608 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00011 141 3S 0.00006 -0.00161 0.02351 0.01355 0.00000 142 3PX -0.00138 0.01387 0.01293 0.02421 0.00000 143 3PY -0.00098 0.00984 0.02410 -0.00054 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00223 145 4XX -0.00004 0.00096 -0.00107 0.00209 0.00000 146 4YY -0.00001 0.00021 0.00111 -0.00054 0.00000 147 4ZZ 0.00000 -0.00031 -0.00032 -0.00032 0.00000 148 4XY -0.00010 0.00157 0.00154 0.00013 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00089 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 66 67 68 69 70 66 3S 0.29057 67 3PX 0.00000 0.05301 68 3PY 0.00000 0.00000 0.06887 69 3PZ 0.00000 0.00000 0.00000 0.09330 70 4XX -0.00562 0.00000 0.00000 0.00000 0.00160 71 4YY -0.00447 0.00000 0.00000 0.00000 0.00009 72 4ZZ -0.00259 0.00000 0.00000 0.00000 -0.00024 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.04338 0.00028 0.01791 0.04391 -0.00112 77 2S 0.02309 0.00023 0.01491 0.03618 -0.00219 78 3PX 0.00001 0.00046 -0.00001 0.00000 0.00000 79 3PY 0.00051 0.00000 0.00007 0.00042 0.00000 80 3PZ 0.00121 0.00000 0.00033 -0.00004 -0.00005 81 11 H 1S 0.04337 0.00028 0.01805 0.04376 -0.00112 82 2S 0.02308 0.00023 0.01503 0.03606 -0.00219 83 3PX 0.00001 0.00046 -0.00001 0.00000 0.00000 84 3PY 0.00051 0.00000 0.00006 0.00042 0.00000 85 3PZ 0.00121 0.00000 0.00033 -0.00004 -0.00005 86 12 H 1S 0.04411 0.03916 0.02336 0.00000 0.00119 87 2S 0.02515 0.03215 0.01909 0.00000 0.00171 88 3PX 0.00111 -0.00007 0.00034 0.00000 0.00002 89 3PY 0.00063 0.00016 0.00007 0.00000 -0.00009 90 3PZ 0.00000 0.00000 0.00000 0.00071 0.00000 91 13 C 1S 0.00009 0.00024 0.00000 0.00000 0.00000 92 2S -0.00142 -0.00314 0.00004 0.00000 0.00002 93 2PX -0.00212 -0.00319 -0.00001 0.00000 0.00016 94 2PY -0.00002 0.00012 0.00003 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00093 0.00000 96 3S -0.00461 -0.00940 0.00024 0.00000 0.00017 97 3PX -0.00328 -0.00178 -0.00002 0.00000 0.00040 98 3PY -0.00003 0.00023 0.00099 0.00000 -0.00001 99 3PZ 0.00000 0.00000 0.00000 -0.00241 0.00000 100 4XX -0.00001 0.00024 0.00000 0.00000 0.00001 101 4YY 0.00003 -0.00008 0.00000 0.00000 0.00000 102 4ZZ 0.00001 0.00006 0.00000 0.00000 0.00000 103 4XY 0.00001 0.00002 -0.00002 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S -0.00027 -0.00012 -0.00003 -0.00036 0.00000 107 2S -0.00044 0.00073 0.00014 -0.00065 -0.00007 108 3PX 0.00000 -0.00001 0.00000 0.00001 0.00000 109 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 110 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 111 15 H 1S -0.00027 -0.00011 -0.00003 -0.00036 0.00000 112 2S -0.00044 0.00074 0.00014 -0.00065 -0.00007 113 3PX 0.00000 -0.00001 0.00000 0.00001 0.00000 114 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 115 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 116 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00001 0.00000 0.00000 0.00000 118 2PX 0.00003 0.00006 0.00001 0.00000 0.00000 119 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 121 3S 0.00006 0.00058 -0.00002 0.00000 0.00000 122 3PX 0.00039 0.00076 0.00008 0.00000 0.00000 123 3PY 0.00000 -0.00007 0.00001 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 125 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 126 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00002 -0.00010 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 N 1S 0.00088 -0.00007 -0.00003 0.00000 -0.00004 137 2S -0.01302 0.00091 0.00045 0.00000 0.00111 138 2PX 0.00608 0.00430 0.00681 0.00000 -0.00005 139 2PY 0.00346 0.00624 -0.00092 0.00000 0.00239 140 2PZ 0.00000 0.00000 0.00000 -0.00212 0.00000 141 3S -0.04323 0.00165 0.00108 0.00000 0.00292 142 3PX 0.00395 -0.00095 0.00986 0.00000 0.00012 143 3PY 0.00325 0.00875 -0.00475 0.00000 0.00297 144 3PZ 0.00000 0.00000 0.00000 -0.00331 0.00000 145 4XX 0.00163 -0.00090 0.00168 0.00000 0.00007 146 4YY 0.00079 0.00142 -0.00074 0.00000 -0.00008 147 4ZZ -0.00090 -0.00029 -0.00037 0.00000 -0.00004 148 4XY 0.00085 0.00013 0.00000 0.00000 -0.00007 149 4XZ 0.00000 0.00000 0.00000 0.00059 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00041 0.00000 71 72 73 74 75 71 4YY 0.00061 72 4ZZ 0.00005 0.00136 73 4XY 0.00000 0.00000 0.00177 74 4XZ 0.00000 0.00000 0.00000 0.00024 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00125 76 10 H 1S -0.00085 0.00167 0.00001 0.00002 0.00306 77 2S -0.00049 0.00201 0.00000 0.00000 0.00058 78 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 79 3PY 0.00000 -0.00006 0.00000 0.00000 0.00002 80 3PZ -0.00007 0.00002 0.00000 0.00000 0.00003 81 11 H 1S -0.00084 0.00165 0.00001 0.00002 0.00308 82 2S -0.00047 0.00199 0.00000 0.00000 0.00058 83 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 84 3PY 0.00000 -0.00006 0.00000 0.00000 0.00003 85 3PZ -0.00007 0.00002 0.00000 0.00000 0.00003 86 12 H 1S -0.00045 -0.00117 0.00311 0.00000 0.00000 87 2S -0.00029 -0.00218 0.00055 0.00000 0.00000 88 3PX -0.00004 -0.00005 0.00006 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00006 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00001 -0.00004 -0.00001 0.00000 0.00000 97 3PX -0.00012 0.00001 -0.00001 0.00000 0.00000 98 3PY 0.00000 0.00000 -0.00005 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00003 0.00002 0.00000 0.00000 0.00001 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00003 0.00002 0.00000 0.00000 0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 N 1S -0.00001 0.00000 -0.00008 0.00000 0.00000 137 2S 0.00024 -0.00018 0.00186 0.00000 0.00000 138 2PX 0.00082 -0.00038 0.00310 0.00000 0.00000 139 2PY -0.00039 -0.00032 0.00085 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00064 0.00057 141 3S 0.00082 -0.00137 0.00187 0.00000 0.00000 142 3PX 0.00151 -0.00168 0.00078 0.00000 0.00000 143 3PY -0.00086 -0.00130 0.00002 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00079 0.00058 145 4XX -0.00006 -0.00004 -0.00010 0.00000 0.00000 146 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 147 4ZZ 0.00001 0.00003 -0.00002 0.00000 0.00000 148 4XY -0.00001 -0.00002 0.00012 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00003 150 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00005 76 77 78 79 80 76 10 H 1S 0.21406 77 2S 0.09242 0.10310 78 3PX 0.00000 0.00000 0.00011 79 3PY 0.00000 0.00000 0.00000 0.00025 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 81 11 H 1S -0.00041 -0.00537 0.00000 0.00000 0.00008 82 2S -0.00537 -0.01312 0.00000 0.00000 0.00017 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00008 0.00017 0.00000 0.00000 0.00001 86 12 H 1S -0.00039 -0.00530 0.00004 0.00004 0.00000 87 2S -0.00508 -0.01255 0.00015 0.00008 -0.00005 88 3PX 0.00001 -0.00006 0.00000 0.00000 0.00000 89 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 90 3PZ 0.00004 0.00014 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 93 2PX -0.00002 -0.00040 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00008 0.00000 0.00000 0.00000 96 3S -0.00051 -0.00153 -0.00002 0.00000 -0.00001 97 3PX -0.00021 -0.00042 -0.00001 0.00000 0.00000 98 3PY 0.00006 0.00020 0.00001 0.00000 0.00000 99 3PZ -0.00024 -0.00030 0.00001 0.00000 0.00000 100 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00007 0.00000 0.00000 0.00000 107 2S -0.00002 -0.00068 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00043 0.00000 0.00000 0.00000 112 2S 0.00037 0.00369 0.00003 0.00000 0.00000 113 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00002 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 137 2S -0.00006 -0.00100 0.00000 0.00000 0.00000 138 2PX -0.00008 -0.00112 0.00000 0.00001 0.00000 139 2PY -0.00015 -0.00258 0.00001 0.00001 0.00000 140 2PZ -0.00006 -0.00113 0.00000 0.00000 0.00000 141 3S -0.00189 -0.00467 0.00003 0.00001 -0.00002 142 3PX -0.00172 -0.00368 0.00003 0.00005 -0.00002 143 3PY -0.00210 -0.00693 0.00008 0.00005 -0.00001 144 3PZ -0.00044 -0.00203 0.00000 0.00000 0.00000 145 4XX -0.00001 -0.00027 0.00000 0.00000 0.00000 146 4YY 0.00004 0.00020 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00018 0.00000 0.00000 0.00000 148 4XY 0.00003 0.00002 0.00000 0.00000 0.00000 149 4XZ 0.00003 0.00007 0.00000 0.00000 0.00000 150 4YZ 0.00005 0.00017 0.00000 0.00000 0.00000 81 82 83 84 85 81 11 H 1S 0.21406 82 2S 0.09242 0.10311 83 3PX 0.00000 0.00000 0.00011 84 3PY 0.00000 0.00000 0.00000 0.00025 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 86 12 H 1S -0.00039 -0.00530 0.00004 0.00004 0.00000 87 2S -0.00508 -0.01255 0.00015 0.00008 -0.00005 88 3PX 0.00001 -0.00006 0.00000 0.00000 0.00000 89 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 90 3PZ 0.00004 0.00014 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 93 2PX -0.00002 -0.00040 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00008 0.00000 0.00000 0.00000 96 3S -0.00051 -0.00153 -0.00002 0.00000 -0.00001 97 3PX -0.00021 -0.00042 -0.00001 0.00000 0.00000 98 3PY 0.00006 0.00020 0.00001 0.00000 0.00000 99 3PZ -0.00024 -0.00030 0.00001 0.00000 0.00000 100 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00043 0.00000 0.00000 0.00000 107 2S 0.00037 0.00369 0.00003 0.00000 0.00000 108 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 -0.00007 0.00000 0.00000 0.00000 112 2S -0.00002 -0.00068 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00002 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 137 2S -0.00006 -0.00100 0.00000 0.00000 0.00000 138 2PX -0.00008 -0.00112 0.00000 0.00001 0.00000 139 2PY -0.00015 -0.00259 0.00001 0.00001 0.00000 140 2PZ -0.00006 -0.00112 0.00000 0.00000 0.00000 141 3S -0.00189 -0.00466 0.00003 0.00001 -0.00002 142 3PX -0.00172 -0.00368 0.00003 0.00005 -0.00002 143 3PY -0.00211 -0.00695 0.00008 0.00005 -0.00001 144 3PZ -0.00044 -0.00201 0.00000 0.00000 0.00000 145 4XX -0.00001 -0.00027 0.00000 0.00000 0.00000 146 4YY 0.00004 0.00020 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00018 0.00000 0.00000 0.00000 148 4XY 0.00003 0.00002 0.00000 0.00000 0.00000 149 4XZ 0.00003 0.00007 0.00000 0.00000 0.00000 150 4YZ 0.00005 0.00017 0.00000 0.00000 0.00000 86 87 88 89 90 86 12 H 1S 0.21343 87 2S 0.09069 0.09822 88 3PX 0.00000 0.00000 0.00039 89 3PY 0.00000 0.00000 0.00000 0.00020 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00011 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00034 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00012 0.00151 0.00000 0.00000 0.00000 97 3PX 0.00009 0.00121 0.00000 0.00000 0.00000 98 3PY 0.00003 0.00016 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 107 2S -0.00001 -0.00010 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 112 2S -0.00001 -0.00010 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 122 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 137 2S -0.00007 -0.00108 0.00000 0.00000 0.00000 138 2PX -0.00029 -0.00466 0.00002 0.00000 0.00000 139 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S -0.00204 -0.00504 0.00001 0.00001 0.00000 142 3PX -0.00373 -0.01166 0.00015 0.00004 0.00000 143 3PY -0.00025 -0.00026 0.00002 -0.00003 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XX 0.00017 0.00086 0.00001 0.00000 0.00000 146 4YY -0.00001 -0.00027 0.00000 0.00000 0.00000 147 4ZZ 0.00000 -0.00011 0.00000 0.00000 0.00000 148 4XY -0.00001 -0.00006 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 13 C 1S 2.05111 92 2S -0.01369 0.33285 93 2PX 0.00000 0.00000 0.31537 94 2PY 0.00000 0.00000 0.00000 0.37021 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.46318 96 3S -0.02982 0.21527 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.05780 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.06291 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.10113 100 4XX -0.00108 -0.00527 0.00000 0.00000 0.00000 101 4YY -0.00109 -0.00559 0.00000 0.00000 0.00000 102 4ZZ -0.00104 -0.00668 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S -0.00190 0.03215 0.00009 0.03034 0.07033 107 2S -0.00106 0.01448 0.00000 0.01551 0.04111 108 3PX 0.00000 0.00001 0.00055 0.00000 -0.00002 109 3PY -0.00007 0.00097 0.00000 -0.00001 0.00186 110 3PZ -0.00017 0.00214 0.00000 0.00164 0.00057 111 15 H 1S -0.00190 0.03215 0.00009 0.03014 0.07053 112 2S -0.00106 0.01450 0.00000 0.01539 0.04121 113 3PX 0.00000 0.00001 0.00055 0.00000 -0.00002 114 3PY -0.00007 0.00097 0.00000 -0.00001 0.00186 115 3PZ -0.00017 0.00215 0.00000 0.00164 0.00058 116 16 O 1S 0.00000 -0.00007 -0.00041 -0.00038 0.00000 117 2S -0.00003 0.00156 0.00796 0.00780 0.00000 118 2PX -0.00026 0.01228 0.01886 0.02264 0.00000 119 2PY -0.00017 0.00905 0.02792 0.00813 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00037 121 3S 0.00074 -0.01080 0.00165 0.00340 0.00000 122 3PX -0.00202 0.01939 0.01069 0.02257 0.00000 123 3PY -0.00170 0.01807 0.03360 0.00133 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00620 125 4XX -0.00006 0.00054 -0.00091 0.00164 0.00000 126 4YY -0.00010 0.00175 0.00371 0.00033 0.00000 127 4ZZ 0.00000 -0.00021 -0.00025 -0.00012 0.00000 128 4XY -0.00023 0.00231 0.00196 0.00075 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00084 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00078 131 17 H 1S 0.00000 -0.00049 -0.00099 -0.00020 0.00000 132 2S 0.00017 -0.00216 -0.00476 -0.00052 0.00000 133 3PX 0.00000 0.00001 0.00021 0.00001 0.00000 134 3PY 0.00000 0.00002 0.00007 -0.00001 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 N 1S 0.00000 -0.00007 -0.00048 -0.00028 0.00000 137 2S -0.00002 0.00141 0.01040 0.00593 0.00000 138 2PX -0.00027 0.01129 0.02762 0.02011 0.00000 139 2PY -0.00011 0.00458 0.01772 0.00337 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00009 141 3S 0.00001 0.00059 0.01593 0.01724 0.00000 142 3PX -0.00166 0.01820 0.01747 0.02500 0.00000 143 3PY -0.00077 0.00916 0.01736 -0.00283 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00571 145 4XX -0.00004 0.00104 0.00009 0.00136 0.00000 146 4YY 0.00000 0.00011 0.00024 -0.00029 0.00000 147 4ZZ 0.00000 -0.00028 -0.00040 -0.00024 0.00000 148 4XY -0.00009 0.00155 0.00151 0.00008 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00098 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 96 97 98 99 100 96 3S 0.27538 97 3PX 0.00000 0.04906 98 3PY 0.00000 0.00000 0.03980 99 3PZ 0.00000 0.00000 0.00000 0.07372 100 4XX -0.00876 0.00000 0.00000 0.00000 0.00290 101 4YY -0.00358 0.00000 0.00000 0.00000 -0.00012 102 4ZZ -0.00028 0.00000 0.00000 0.00000 -0.00039 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.04832 0.00031 0.01445 0.03565 -0.00130 107 2S 0.03182 0.00025 0.01034 0.02951 -0.00287 108 3PX 0.00000 0.00024 0.00000 0.00000 0.00000 109 3PY 0.00042 0.00000 -0.00003 0.00036 0.00000 110 3PZ 0.00122 0.00001 0.00031 -0.00004 -0.00005 111 15 H 1S 0.04833 0.00032 0.01436 0.03575 -0.00130 112 2S 0.03186 0.00025 0.01026 0.02957 -0.00287 113 3PX 0.00000 0.00024 0.00000 0.00000 0.00000 114 3PY 0.00042 0.00000 -0.00003 0.00036 0.00000 115 3PZ 0.00123 0.00001 0.00031 -0.00004 -0.00005 116 16 O 1S 0.00096 0.00093 0.00011 0.00000 -0.00003 117 2S -0.01531 -0.00983 -0.00163 0.00000 0.00079 118 2PX 0.00963 0.00077 0.00718 0.00000 -0.00078 119 2PY 0.00162 0.01695 -0.00024 0.00000 0.00395 120 2PZ 0.00000 0.00000 0.00000 0.00813 0.00000 121 3S -0.04616 -0.03583 -0.00580 0.00000 -0.00051 122 3PX 0.01329 -0.00129 0.00830 0.00000 -0.00085 123 3PY 0.00104 0.02744 -0.00183 0.00000 0.00586 124 3PZ 0.00000 0.00000 0.00000 0.01580 0.00000 125 4XX 0.00029 -0.00059 0.00071 0.00000 0.00004 126 4YY 0.00165 0.00367 -0.00014 0.00000 0.00037 127 4ZZ 0.00009 -0.00007 0.00019 0.00000 -0.00003 128 4XY 0.00079 0.00002 -0.00003 0.00000 -0.00012 129 4XZ 0.00000 0.00000 0.00000 0.00033 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00054 0.00000 131 17 H 1S -0.00639 0.00233 -0.00139 0.00000 0.00043 132 2S -0.00650 0.00154 -0.00097 0.00000 0.00086 133 3PX -0.00035 0.00033 -0.00008 0.00000 0.00004 134 3PY 0.00007 0.00017 -0.00008 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 136 18 N 1S 0.00090 0.00027 -0.00011 0.00000 -0.00005 137 2S -0.01282 -0.00267 0.00149 0.00000 0.00154 138 2PX 0.00767 0.00469 0.00835 0.00000 0.00060 139 2PY 0.00133 0.00640 -0.00130 0.00000 0.00246 140 2PZ 0.00000 0.00000 0.00000 -0.00180 0.00000 141 3S -0.04635 -0.01600 0.00496 0.00000 0.00525 142 3PX 0.00540 0.00088 0.01149 0.00000 0.00123 143 3PY -0.00119 0.00455 -0.00508 0.00000 0.00385 144 3PZ 0.00000 0.00000 0.00000 -0.00113 0.00000 145 4XX 0.00149 0.00030 0.00074 0.00000 0.00004 146 4YY 0.00060 0.00069 -0.00045 0.00000 -0.00007 147 4ZZ -0.00065 -0.00053 -0.00010 0.00000 -0.00005 148 4XY 0.00087 0.00016 -0.00002 0.00000 -0.00005 149 4XZ 0.00000 0.00000 0.00000 0.00052 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00029 0.00000 101 102 103 104 105 101 4YY 0.00131 102 4ZZ 0.00003 0.00175 103 4XY 0.00000 0.00000 0.00313 104 4XZ 0.00000 0.00000 0.00000 0.00125 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00255 106 14 H 1S -0.00080 0.00167 0.00000 0.00009 0.00408 107 2S -0.00011 0.00210 0.00000 0.00003 0.00103 108 3PX 0.00000 0.00000 -0.00005 0.00003 0.00000 109 3PY 0.00000 -0.00008 0.00000 0.00000 0.00003 110 3PZ -0.00007 0.00002 0.00000 0.00000 0.00004 111 15 H 1S -0.00081 0.00169 0.00000 0.00009 0.00407 112 2S -0.00012 0.00212 0.00000 0.00003 0.00103 113 3PX 0.00000 0.00000 -0.00005 0.00003 0.00000 114 3PY 0.00000 -0.00008 0.00000 0.00000 0.00003 115 3PZ -0.00007 0.00002 0.00000 0.00000 0.00004 116 16 O 1S -0.00003 0.00000 -0.00016 0.00000 0.00000 117 2S 0.00076 -0.00021 0.00292 0.00000 0.00000 118 2PX 0.00174 -0.00041 0.00396 0.00000 0.00000 119 2PY -0.00080 -0.00039 0.00104 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00208 0.00193 121 3S 0.00320 -0.00056 0.00256 0.00000 0.00000 122 3PX 0.00245 -0.00174 0.00112 0.00000 0.00000 123 3PY -0.00172 -0.00209 0.00009 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00338 0.00332 125 4XX 0.00004 -0.00004 -0.00009 0.00000 0.00000 126 4YY -0.00010 -0.00005 0.00006 0.00000 0.00000 127 4ZZ 0.00000 0.00002 -0.00004 0.00000 0.00000 128 4XY 0.00006 -0.00007 0.00024 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 130 4YZ 0.00000 0.00000 0.00000 0.00019 0.00007 131 17 H 1S -0.00005 0.00000 -0.00007 0.00000 0.00000 132 2S -0.00048 0.00009 -0.00016 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 136 18 N 1S 0.00000 0.00000 -0.00007 0.00000 0.00000 137 2S 0.00003 -0.00016 0.00175 0.00000 0.00000 138 2PX 0.00016 -0.00040 0.00376 0.00000 0.00000 139 2PY -0.00028 -0.00025 0.00044 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00073 0.00044 141 3S -0.00036 -0.00174 0.00175 0.00000 0.00000 142 3PX 0.00021 -0.00194 0.00112 0.00000 0.00000 143 3PY -0.00105 -0.00132 -0.00008 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00133 0.00012 145 4XX -0.00001 -0.00004 -0.00008 0.00000 0.00000 146 4YY -0.00001 0.00001 -0.00001 0.00000 0.00000 147 4ZZ 0.00001 0.00002 -0.00002 0.00000 0.00000 148 4XY -0.00001 -0.00002 0.00011 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00005 150 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 106 107 108 109 110 106 14 H 1S 0.22251 107 2S 0.10666 0.14140 108 3PX 0.00000 0.00000 0.00006 109 3PY 0.00000 0.00000 0.00000 0.00025 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 111 15 H 1S -0.00061 -0.00912 0.00000 0.00000 0.00008 112 2S -0.00912 -0.02833 0.00000 0.00000 0.00013 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00008 0.00013 0.00000 0.00000 0.00001 116 16 O 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 117 2S -0.00002 0.00011 0.00000 0.00000 0.00000 118 2PX -0.00003 -0.00053 0.00000 0.00000 0.00000 119 2PY -0.00012 -0.00287 0.00000 0.00000 0.00000 120 2PZ -0.00013 -0.00352 0.00000 0.00000 0.00000 121 3S -0.00013 0.00502 0.00000 -0.00001 0.00000 122 3PX -0.00047 -0.00113 0.00003 0.00005 0.00000 123 3PY -0.00268 -0.01018 0.00007 0.00009 -0.00003 124 3PZ -0.00364 -0.01548 0.00007 -0.00001 0.00000 125 4XX -0.00001 -0.00013 0.00000 0.00000 0.00000 126 4YY 0.00000 -0.00033 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 128 4XY 0.00003 0.00002 0.00000 0.00000 0.00000 129 4XZ 0.00002 0.00006 0.00000 0.00000 0.00000 130 4YZ 0.00001 -0.00009 0.00000 0.00000 0.00000 131 17 H 1S -0.00001 -0.00052 0.00000 0.00000 0.00000 132 2S -0.00020 -0.00125 -0.00002 0.00000 0.00000 133 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 134 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 135 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 136 18 N 1S 0.00000 0.00008 0.00000 0.00000 0.00000 137 2S -0.00008 -0.00137 0.00000 0.00000 0.00000 138 2PX -0.00011 -0.00180 0.00001 0.00001 0.00000 139 2PY -0.00016 -0.00255 0.00001 0.00001 0.00000 140 2PZ -0.00006 -0.00116 0.00000 0.00000 0.00000 141 3S -0.00294 -0.00911 0.00002 0.00002 -0.00004 142 3PX -0.00227 -0.00593 0.00004 0.00008 -0.00003 143 3PY -0.00282 -0.00874 0.00006 0.00005 -0.00003 144 3PZ 0.00076 0.00099 0.00002 0.00001 0.00000 145 4XX -0.00001 -0.00019 0.00000 0.00000 0.00000 146 4YY 0.00003 0.00015 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00019 0.00000 0.00000 0.00000 148 4XY 0.00004 0.00001 0.00000 0.00000 0.00000 149 4XZ 0.00004 0.00010 0.00000 0.00000 0.00000 150 4YZ 0.00005 0.00018 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.22251 112 2S 0.10666 0.14141 113 3PX 0.00000 0.00000 0.00006 114 3PY 0.00000 0.00000 0.00000 0.00024 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 116 16 O 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 117 2S -0.00002 0.00010 0.00000 0.00000 0.00000 118 2PX -0.00003 -0.00052 0.00000 0.00000 0.00000 119 2PY -0.00012 -0.00285 0.00000 0.00000 0.00000 120 2PZ -0.00013 -0.00354 0.00000 0.00000 0.00000 121 3S -0.00014 0.00498 0.00000 -0.00001 0.00000 122 3PX -0.00047 -0.00109 0.00003 0.00005 0.00000 123 3PY -0.00267 -0.01014 0.00007 0.00009 -0.00003 124 3PZ -0.00365 -0.01555 0.00007 -0.00001 0.00000 125 4XX -0.00001 -0.00013 0.00000 0.00000 0.00000 126 4YY 0.00000 -0.00033 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 128 4XY 0.00003 0.00002 0.00000 0.00000 0.00000 129 4XZ 0.00002 0.00006 0.00000 0.00000 0.00000 130 4YZ 0.00001 -0.00009 0.00000 0.00000 0.00000 131 17 H 1S -0.00001 -0.00051 0.00000 0.00000 0.00000 132 2S -0.00019 -0.00122 -0.00002 0.00000 0.00000 133 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 134 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 135 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 136 18 N 1S 0.00000 0.00008 0.00000 0.00000 0.00000 137 2S -0.00008 -0.00137 0.00000 0.00000 0.00000 138 2PX -0.00011 -0.00180 0.00001 0.00001 0.00000 139 2PY -0.00016 -0.00254 0.00001 0.00001 0.00000 140 2PZ -0.00006 -0.00117 0.00000 0.00000 0.00000 141 3S -0.00294 -0.00914 0.00002 0.00002 -0.00004 142 3PX -0.00227 -0.00594 0.00004 0.00008 -0.00003 143 3PY -0.00283 -0.00876 0.00006 0.00005 -0.00003 144 3PZ 0.00076 0.00098 0.00002 0.00001 0.00000 145 4XX -0.00001 -0.00019 0.00000 0.00000 0.00000 146 4YY 0.00003 0.00015 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00019 0.00000 0.00000 0.00000 148 4XY 0.00004 0.00001 0.00000 0.00000 0.00000 149 4XZ 0.00004 0.00010 0.00000 0.00000 0.00000 150 4YZ 0.00005 0.00018 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 O 1S 2.07453 117 2S -0.04065 0.49372 118 2PX 0.00000 0.00000 0.52936 119 2PY 0.00000 0.00000 0.00000 0.65602 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.84714 121 3S -0.03939 0.42806 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.13019 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.20532 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.30919 125 4XX -0.00059 0.00178 0.00000 0.00000 0.00000 126 4YY -0.00035 -0.00627 0.00000 0.00000 0.00000 127 4ZZ -0.00038 -0.00579 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S -0.00142 0.02359 0.06624 0.02284 0.00000 132 2S 0.00019 -0.00369 0.01693 0.00553 0.00000 133 3PX -0.00039 0.00504 0.00350 0.00370 0.00000 134 3PY -0.00016 0.00211 0.00318 0.00015 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00379 136 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 138 2PX 0.00000 -0.00003 -0.00013 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00005 -0.00078 -0.00205 0.00008 0.00000 142 3PX 0.00011 -0.00176 -0.00402 0.00007 0.00000 143 3PY 0.00000 0.00001 0.00005 0.00091 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00124 145 4XX 0.00000 0.00001 0.00004 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 3S 0.72137 122 3PX 0.00000 0.13042 123 3PY 0.00000 0.00000 0.25716 124 3PZ 0.00000 0.00000 0.00000 0.45138 125 4XX 0.00252 0.00000 0.00000 0.00000 0.00044 126 4YY -0.01920 0.00000 0.00000 0.00000 -0.00005 127 4ZZ -0.00710 0.00000 0.00000 0.00000 0.00003 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.01807 0.06524 0.03013 0.00000 0.00006 132 2S -0.02791 0.02795 0.01209 0.00000 0.00002 133 3PX 0.00297 0.00016 0.00170 0.00000 0.00000 134 3PY 0.00222 0.00105 0.00120 0.00000 0.00004 135 3PZ 0.00000 0.00000 0.00000 0.00546 0.00000 136 18 N 1S 0.00002 0.00005 0.00000 0.00000 0.00000 137 2S -0.00048 -0.00130 0.00002 0.00000 0.00001 138 2PX -0.00263 -0.00471 0.00004 0.00000 0.00012 139 2PY 0.00000 0.00001 0.00030 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 -0.00011 0.00000 141 3S -0.00778 -0.00851 0.00039 0.00000 0.00013 142 3PX -0.01390 -0.01341 0.00026 0.00000 0.00099 143 3PY 0.00012 0.00013 0.00498 0.00000 -0.00001 144 3PZ 0.00000 0.00000 0.00000 -0.00690 0.00000 145 4XX 0.00011 0.00056 0.00000 0.00000 0.00001 146 4YY 0.00003 -0.00005 0.00000 0.00000 0.00000 147 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 148 4XY 0.00001 0.00001 0.00001 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 4YY 0.00325 127 4ZZ 0.00001 0.00041 128 4XY 0.00000 0.00000 0.00141 129 4XZ 0.00000 0.00000 0.00000 0.00011 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 131 17 H 1S 0.00254 -0.00061 0.00339 0.00000 0.00000 132 2S 0.00214 -0.00020 0.00033 0.00000 0.00000 133 3PX 0.00027 -0.00008 0.00012 0.00000 0.00000 134 3PY 0.00005 -0.00002 -0.00005 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00021 136 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00019 -0.00002 -0.00001 0.00000 0.00000 142 3PX 0.00010 0.00002 -0.00001 0.00000 0.00000 143 3PY 0.00000 0.00000 -0.00005 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.20179 132 2S 0.05516 0.04128 133 3PX 0.00000 0.00000 0.00155 134 3PY 0.00000 0.00000 0.00000 0.00088 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00089 136 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00007 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00030 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00014 0.00123 0.00001 0.00000 0.00000 142 3PX 0.00032 0.00240 0.00000 0.00000 0.00000 143 3PY 0.00004 0.00020 0.00000 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 18 N 1S 2.06035 137 2S -0.02663 0.40182 138 2PX 0.00000 0.00000 0.53079 139 2PY 0.00000 0.00000 0.00000 0.52858 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.53402 141 3S -0.03995 0.39557 0.00000 0.00000 0.00000 142 3PX 0.00000 0.00000 0.15882 0.00000 0.00000 143 3PY 0.00000 0.00000 0.00000 0.16225 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.16379 145 4XX -0.00069 -0.00438 0.00000 0.00000 0.00000 146 4YY -0.00068 -0.00465 0.00000 0.00000 0.00000 147 4ZZ -0.00068 -0.00462 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 3S 0.68469 142 3PX 0.00000 0.18005 143 3PY 0.00000 0.00000 0.19209 144 3PZ 0.00000 0.00000 0.00000 0.19890 145 4XX -0.00529 0.00000 0.00000 0.00000 0.00126 146 4YY -0.00642 0.00000 0.00000 0.00000 -0.00001 147 4ZZ -0.00649 0.00000 0.00000 0.00000 -0.00016 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 4YY 0.00110 147 4ZZ -0.00009 0.00155 148 4XY 0.00000 0.00000 0.00139 149 4XZ 0.00000 0.00000 0.00000 0.00092 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.69515 3 2PX 0.77340 4 2PY 0.69733 5 2PZ 0.62097 6 3S 0.60696 7 3PX 0.35287 8 3PY 0.27595 9 3PZ 0.18553 10 4XX -0.00814 11 4YY -0.01196 12 4ZZ -0.00591 13 4XY 0.00964 14 4XZ 0.00177 15 4YZ 0.01381 16 2 H 1S 0.52153 17 2S 0.26150 18 3PX 0.00654 19 3PY 0.00404 20 3PZ 0.00167 21 3 H 1S 0.52703 22 2S 0.28860 23 3PX 0.00235 24 3PY 0.00343 25 3PZ 0.00610 26 4 H 1S 0.52646 27 2S 0.28501 28 3PX 0.00611 29 3PY 0.00411 30 3PZ 0.00166 31 5 C 1S 1.99208 32 2S 0.69515 33 2PX 0.77340 34 2PY 0.69781 35 2PZ 0.62050 36 3S 0.60694 37 3PX 0.35288 38 3PY 0.27648 39 3PZ 0.18500 40 4XX -0.00814 41 4YY -0.01197 42 4ZZ -0.00590 43 4XY 0.00963 44 4XZ 0.00177 45 4YZ 0.01380 46 6 H 1S 0.52646 47 2S 0.28500 48 3PX 0.00611 49 3PY 0.00411 50 3PZ 0.00165 51 7 H 1S 0.52704 52 2S 0.28862 53 3PX 0.00235 54 3PY 0.00344 55 3PZ 0.00608 56 8 H 1S 0.52153 57 2S 0.26153 58 3PX 0.00654 59 3PY 0.00404 60 3PZ 0.00167 61 9 C 1S 1.99208 62 2S 0.69429 63 2PX 0.63829 64 2PY 0.69010 65 2PZ 0.76539 66 3S 0.60594 67 3PX 0.20397 68 3PY 0.26124 69 3PZ 0.34803 70 4XX -0.00575 71 4YY -0.01176 72 4ZZ -0.00863 73 4XY 0.01363 74 4XZ 0.00179 75 4YZ 0.01028 76 10 H 1S 0.52589 77 2S 0.28221 78 3PX 0.00173 79 3PY 0.00414 80 3PZ 0.00603 81 11 H 1S 0.52589 82 2S 0.28222 83 3PX 0.00173 84 3PY 0.00415 85 3PZ 0.00602 86 12 H 1S 0.52476 87 2S 0.27835 88 3PX 0.00634 89 3PY 0.00326 90 3PZ 0.00230 91 13 C 1S 1.99216 92 2S 0.70380 93 2PX 0.56929 94 2PY 0.65572 95 2PZ 0.78719 96 3S 0.47866 97 3PX 0.09686 98 3PY 0.16376 99 3PZ 0.31159 100 4XX 0.00297 101 4YY -0.00697 102 4ZZ -0.00953 103 4XY 0.02305 104 4XZ 0.00919 105 4YZ 0.01946 106 14 H 1S 0.53670 107 2S 0.29774 108 3PX 0.00114 109 3PY 0.00398 110 3PZ 0.00610 111 15 H 1S 0.53670 112 2S 0.29773 113 3PX 0.00114 114 3PY 0.00396 115 3PZ 0.00611 116 16 O 1S 1.99237 117 2S 0.89058 118 2PX 0.81755 119 2PY 0.95668 120 2PZ 1.16569 121 3S 0.98317 122 3PX 0.39761 123 3PY 0.57042 124 3PZ 0.74427 125 4XX 0.00645 126 4YY -0.00705 127 4ZZ -0.01413 128 4XY 0.01099 129 4XZ 0.00145 130 4YZ 0.00310 131 17 H 1S 0.47958 132 2S 0.11798 133 3PX 0.01865 134 3PY 0.01082 135 3PZ 0.01031 136 18 N 1S 1.99178 137 2S 0.78122 138 2PX 0.82308 139 2PY 0.82183 140 2PZ 0.82834 141 3S 0.89127 142 3PX 0.40703 143 3PY 0.41582 144 3PZ 0.42863 145 4XX -0.00363 146 4YY -0.00532 147 4ZZ -0.00284 148 4XY 0.01264 149 4XZ 0.00790 150 4YZ 0.01221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939381 0.390778 0.387627 0.390345 -0.046418 -0.003530 2 H 0.390778 0.467718 -0.021467 -0.021789 -0.002398 -0.000408 3 H 0.387627 -0.021467 0.510595 -0.024493 0.003830 0.000045 4 H 0.390345 -0.021789 -0.024493 0.505849 -0.003531 0.003256 5 C -0.046418 -0.002398 0.003830 -0.003531 4.939374 0.390346 6 H -0.003530 -0.000408 0.000045 0.003256 0.390346 0.505833 7 H 0.003830 0.000031 -0.000202 0.000045 0.387628 -0.024492 8 H -0.002400 0.002621 0.000031 -0.000408 0.390770 -0.021788 9 C -0.042131 0.003521 -0.002971 -0.003236 -0.042117 -0.003235 10 H -0.003435 0.000012 0.003289 -0.000392 0.004008 0.000022 11 H 0.004008 -0.000179 0.000013 0.000022 -0.003436 -0.000391 12 H -0.003017 0.000018 -0.000420 0.003159 -0.003018 0.003158 13 C -0.038987 -0.005753 -0.002212 0.003905 -0.038957 0.003905 14 H 0.005105 0.000272 -0.000080 -0.000135 -0.007951 -0.000082 15 H -0.007953 -0.000188 0.004103 -0.000082 0.005106 -0.000135 16 O -0.002364 0.010238 -0.000694 0.000195 -0.002357 0.000195 17 H 0.000175 -0.000241 -0.000026 0.000000 0.000176 0.000000 18 N 0.228425 -0.027500 -0.029463 -0.029369 0.228378 -0.029369 7 8 9 10 11 12 1 C 0.003830 -0.002400 -0.042131 -0.003435 0.004008 -0.003017 2 H 0.000031 0.002621 0.003521 0.000012 -0.000179 0.000018 3 H -0.000202 0.000031 -0.002971 0.003289 0.000013 -0.000420 4 H 0.000045 -0.000408 -0.003236 -0.000392 0.000022 0.003159 5 C 0.387628 0.390770 -0.042117 0.004008 -0.003436 -0.003018 6 H -0.024492 -0.021788 -0.003235 0.000022 -0.000391 0.003158 7 H 0.510625 -0.021472 -0.002971 0.000013 0.003289 -0.000420 8 H -0.021472 0.467756 0.003522 -0.000179 0.000012 0.000018 9 C -0.002971 0.003522 4.919945 0.388987 0.388985 0.392231 10 H 0.000013 -0.000179 0.388987 0.502718 -0.023747 -0.022772 11 H 0.003289 0.000012 0.388985 -0.023747 0.502739 -0.022773 12 H -0.000420 0.000018 0.392231 -0.022772 -0.022773 0.493752 13 C -0.002217 -0.005746 -0.041668 -0.003425 -0.003425 0.003577 14 H 0.004103 -0.000190 -0.001177 -0.000774 0.004544 -0.000104 15 H -0.000080 0.000273 -0.001166 0.004547 -0.000775 -0.000104 16 O -0.000693 0.010256 0.002134 0.000007 0.000007 -0.000078 17 H -0.000026 -0.000242 -0.000130 -0.000003 -0.000003 0.000004 18 N -0.029461 -0.027513 0.240345 -0.028876 -0.028876 -0.028196 13 14 15 16 17 18 1 C -0.038987 0.005105 -0.007953 -0.002364 0.000175 0.228425 2 H -0.005753 0.000272 -0.000188 0.010238 -0.000241 -0.027500 3 H -0.002212 -0.000080 0.004103 -0.000694 -0.000026 -0.029463 4 H 0.003905 -0.000135 -0.000082 0.000195 0.000000 -0.029369 5 C -0.038957 -0.007951 0.005106 -0.002357 0.000176 0.228378 6 H 0.003905 -0.000082 -0.000135 0.000195 0.000000 -0.029369 7 H -0.002217 0.004103 -0.000080 -0.000693 -0.000026 -0.029461 8 H -0.005746 -0.000190 0.000273 0.010256 -0.000242 -0.027513 9 C -0.041668 -0.001177 -0.001166 0.002134 -0.000130 0.240345 10 H -0.003425 -0.000774 0.004547 0.000007 -0.000003 -0.028876 11 H -0.003425 0.004544 -0.000775 0.000007 -0.000003 -0.028876 12 H 0.003577 -0.000104 -0.000104 -0.000078 0.000004 -0.028196 13 C 4.703032 0.385484 0.385524 0.251805 -0.019183 0.221534 14 H 0.385484 0.577913 -0.046761 -0.035948 -0.002124 -0.036447 15 H 0.385524 -0.046761 0.577935 -0.035994 -0.002077 -0.036533 16 O 0.251805 -0.035948 -0.035994 8.082834 0.299644 -0.060046 17 H -0.019183 -0.002124 -0.002077 0.299644 0.356696 0.004697 18 N 0.221534 -0.036447 -0.036533 -0.060046 0.004697 6.878232 Mulliken charges: 1 1 C -0.199439 2 H 0.204714 3 H 0.172494 4 H 0.176660 5 C -0.199434 6 H 0.176668 7 H 0.172471 8 H 0.204678 9 C -0.198868 10 H 0.180001 11 H 0.179987 12 H 0.184985 13 C 0.202808 14 H 0.154351 15 H 0.154359 16 O -0.519141 17 H 0.362665 18 N -0.409959 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354429 5 C 0.354384 9 C 0.346104 13 C 0.511518 16 O -0.156476 18 N -0.409959 Electronic spatial extent (au): = 601.2478 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8177 Y= 1.3516 Z= 0.0023 Tot= 1.5797 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3938 YY= -30.3461 ZZ= -31.3139 XY= -3.2076 XZ= -0.0078 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2908 YY= -1.6615 ZZ= -2.6293 XY= -3.2076 XZ= -0.0078 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7775 YYY= 0.1118 ZZZ= 0.0047 XYY= -0.8906 XXY= 9.3962 XXZ= 0.0219 XZZ= 0.5606 YZZ= -1.1643 YYZ= -0.0024 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4926 YYYY= -186.6702 ZZZZ= -177.3036 XXXY= -21.9918 XXXZ= -0.0720 YYYX= -0.4559 YYYZ= 0.0230 ZZZX= -0.0083 ZZZY= -0.0104 XXYY= -77.1533 XXZZ= -90.6064 YYZZ= -56.1600 XXYZ= -0.0036 YYXZ= -0.0055 ZZXY= -0.5486 N-N= 2.860170490274D+02 E-N=-1.234246802957D+03 KE= 2.866388868271D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.341874 29.027393 2 O -14.641402 21.960146 3 O -10.469495 15.888907 4 O -10.412836 15.883960 5 O -10.403883 15.884676 6 O -10.403872 15.883121 7 O -1.238831 2.276443 8 O -1.173818 2.059974 9 O -0.922178 1.420979 10 O -0.917031 1.418319 11 O -0.906912 1.625582 12 O -0.796927 1.572844 13 O -0.731810 1.476112 14 O -0.699666 1.185462 15 O -0.699174 1.415393 16 O -0.661030 1.438075 17 O -0.639130 1.176425 18 O -0.602735 1.154656 19 O -0.589598 1.239267 20 O -0.584241 1.427747 21 O -0.574590 1.178769 22 O -0.571203 1.184814 23 O -0.571005 1.295722 24 O -0.540933 2.048457 25 O -0.466248 2.196199 26 V -0.119930 1.131218 27 V -0.091803 1.448013 28 V -0.064433 1.307244 29 V -0.064358 1.241570 30 V -0.059903 1.833717 31 V -0.044819 1.483513 32 V -0.024523 1.344764 33 V -0.019883 1.485145 34 V -0.014054 1.509859 35 V -0.004896 1.221043 36 V -0.004642 0.951590 37 V 0.003320 1.254809 38 V 0.015240 1.318228 39 V 0.022010 1.274999 40 V 0.040113 1.084066 41 V 0.052686 1.138663 42 V 0.064794 1.968920 43 V 0.290457 1.779888 44 V 0.299280 1.803458 45 V 0.302794 1.831935 46 V 0.324442 1.761726 47 V 0.331915 2.415281 48 V 0.375648 2.472173 49 V 0.420406 1.799533 50 V 0.426984 1.847480 51 V 0.470749 1.902416 52 V 0.520433 2.341898 53 V 0.554078 2.677226 54 V 0.556687 2.667192 55 V 0.579971 2.428874 56 V 0.621841 2.508956 57 V 0.624548 2.291499 58 V 0.639779 2.283076 59 V 0.671817 2.357860 60 V 0.674167 2.181780 61 V 0.691750 2.363808 62 V 0.700338 2.308798 63 V 0.712584 2.376914 64 V 0.721837 2.394115 65 V 0.729019 2.428476 66 V 0.735684 2.570146 67 V 0.745577 2.435877 68 V 0.753266 2.488341 69 V 0.780618 2.506541 70 V 0.784802 2.518057 71 V 0.848195 2.865093 72 V 0.893165 2.926663 73 V 1.003887 2.536954 74 V 1.045239 2.355135 75 V 1.136094 2.516405 76 V 1.160778 2.800022 77 V 1.249474 2.413923 78 V 1.280012 2.545399 79 V 1.293386 2.551328 80 V 1.311403 2.564464 81 V 1.312213 2.582488 82 V 1.419644 2.740077 83 V 1.449957 2.715907 84 V 1.560274 3.155177 85 V 1.621541 3.235327 86 V 1.623871 3.018679 87 V 1.636651 3.185723 88 V 1.645205 3.120792 89 V 1.657063 3.001496 90 V 1.670403 3.364777 91 V 1.682324 3.469186 92 V 1.708701 3.257790 93 V 1.766688 3.089717 94 V 1.790209 3.328160 95 V 1.829154 2.922027 96 V 1.829358 2.878196 97 V 1.846343 2.865669 98 V 1.868541 3.211731 99 V 1.869914 3.231750 100 V 1.882374 3.364505 101 V 1.912582 3.235653 102 V 1.919967 3.514792 103 V 1.926316 3.293434 104 V 1.929631 3.212439 105 V 1.935435 3.166678 106 V 1.970782 3.355654 107 V 2.099410 3.443476 108 V 2.117299 3.453782 109 V 2.158064 3.542121 110 V 2.214802 3.348907 111 V 2.234117 3.362043 112 V 2.239387 3.690497 113 V 2.351892 3.580548 114 V 2.374397 3.658941 115 V 2.406954 3.745483 116 V 2.433894 3.654191 117 V 2.450967 3.655647 118 V 2.468769 3.662828 119 V 2.469692 3.701961 120 V 2.474962 3.672831 121 V 2.498925 3.656206 122 V 2.507562 3.847927 123 V 2.540529 3.893474 124 V 2.633473 3.879648 125 V 2.673469 3.794971 126 V 2.689663 4.338192 127 V 2.701332 4.025828 128 V 2.713392 4.014276 129 V 2.743851 4.160772 130 V 2.745958 4.171865 131 V 2.754116 4.169710 132 V 2.834457 4.384368 133 V 2.982156 4.939438 134 V 3.046052 4.961992 135 V 3.055886 4.959686 136 V 3.074311 5.011705 137 V 3.214368 5.057993 138 V 3.220789 5.059206 139 V 3.230606 5.204327 140 V 3.243917 5.087794 141 V 3.249028 5.208711 142 V 3.280373 6.125173 143 V 3.312013 5.133077 144 V 3.324870 5.144027 145 V 3.838366 9.733254 146 V 4.004777 10.378380 147 V 4.326828 10.238318 148 V 4.335741 10.144517 149 V 4.343197 10.119761 150 V 4.345407 10.146707 Total kinetic energy from orbitals= 2.866388868271D+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 Analyzing the SCF density Job title: [N(CH3)3(CH2OH)]+ energy Storage needed: 68640 in NPA, 90789 in NBO (1703934200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.28094 2 C 1 S Val( 2S) 1.11673 -0.46691 3 C 1 S Ryd( 3S) 0.00136 1.11702 4 C 1 S Ryd( 4S) 0.00002 4.14429 5 C 1 px Val( 2p) 1.29385 -0.29132 6 C 1 px Ryd( 3p) 0.00344 0.53647 7 C 1 py Val( 2p) 1.12232 -0.27931 8 C 1 py Ryd( 3p) 0.00343 0.49267 9 C 1 pz Val( 2p) 0.94050 -0.26534 10 C 1 pz Ryd( 3p) 0.00318 0.44954 11 C 1 dxy Ryd( 3d) 0.00089 2.35288 12 C 1 dxz Ryd( 3d) 0.00015 1.87030 13 C 1 dyz Ryd( 3d) 0.00136 2.20988 14 C 1 dx2y2 Ryd( 3d) 0.00045 1.98981 15 C 1 dz2 Ryd( 3d) 0.00084 2.16038 16 H 2 S Val( 1S) 0.71315 -0.06492 17 H 2 S Ryd( 2S) 0.00090 0.50215 18 H 2 px Ryd( 2p) 0.00030 2.62656 19 H 2 py Ryd( 2p) 0.00017 2.40987 20 H 2 pz Ryd( 2p) 0.00006 2.13725 21 H 3 S Val( 1S) 0.73529 -0.08807 22 H 3 S Ryd( 2S) 0.00050 0.48541 23 H 3 px Ryd( 2p) 0.00006 2.17970 24 H 3 py Ryd( 2p) 0.00012 2.36354 25 H 3 pz Ryd( 2p) 0.00032 2.58440 26 H 4 S Val( 1S) 0.73285 -0.08589 27 H 4 S Ryd( 2S) 0.00050 0.48330 28 H 4 px Ryd( 2p) 0.00026 2.63488 29 H 4 py Ryd( 2p) 0.00018 2.37030 30 H 4 pz Ryd( 2p) 0.00005 2.12349 31 C 5 S Cor( 1S) 1.99946 -10.28095 32 C 5 S Val( 2S) 1.11672 -0.46691 33 C 5 S Ryd( 3S) 0.00136 1.11701 34 C 5 S Ryd( 4S) 0.00002 4.14429 35 C 5 px Val( 2p) 1.29385 -0.29133 36 C 5 px Ryd( 3p) 0.00344 0.53642 37 C 5 py Val( 2p) 1.12348 -0.27940 38 C 5 py Ryd( 3p) 0.00343 0.49292 39 C 5 pz Val( 2p) 0.93934 -0.26526 40 C 5 pz Ryd( 3p) 0.00318 0.44924 41 C 5 dxy Ryd( 3d) 0.00089 2.35293 42 C 5 dxz Ryd( 3d) 0.00015 1.87026 43 C 5 dyz Ryd( 3d) 0.00136 2.21026 44 C 5 dx2y2 Ryd( 3d) 0.00045 1.99005 45 C 5 dz2 Ryd( 3d) 0.00085 2.15973 46 H 6 S Val( 1S) 0.73284 -0.08590 47 H 6 S Ryd( 2S) 0.00050 0.48329 48 H 6 px Ryd( 2p) 0.00026 2.63477 49 H 6 py Ryd( 2p) 0.00018 2.37058 50 H 6 pz Ryd( 2p) 0.00005 2.12331 51 H 7 S Val( 1S) 0.73531 -0.08809 52 H 7 S Ryd( 2S) 0.00050 0.48539 53 H 7 px Ryd( 2p) 0.00006 2.17968 54 H 7 py Ryd( 2p) 0.00012 2.36522 55 H 7 pz Ryd( 2p) 0.00032 2.58269 56 H 8 S Val( 1S) 0.71316 -0.06494 57 H 8 S Ryd( 2S) 0.00090 0.50210 58 H 8 px Ryd( 2p) 0.00030 2.62664 59 H 8 py Ryd( 2p) 0.00017 2.40985 60 H 8 pz Ryd( 2p) 0.00006 2.13713 61 C 9 S Cor( 1S) 1.99946 -10.28981 62 C 9 S Val( 2S) 1.11285 -0.47435 63 C 9 S Ryd( 3S) 0.00115 1.11906 64 C 9 S Ryd( 4S) 0.00002 4.13624 65 C 9 px Val( 2p) 0.97531 -0.27673 66 C 9 px Ryd( 3p) 0.00302 0.44877 67 C 9 py Val( 2p) 1.10029 -0.28567 68 C 9 py Ryd( 3p) 0.00323 0.47777 69 C 9 pz Val( 2p) 1.28655 -0.30009 70 C 9 pz Ryd( 3p) 0.00296 0.52823 71 C 9 dxy Ryd( 3d) 0.00132 2.20158 72 C 9 dxz Ryd( 3d) 0.00017 1.86219 73 C 9 dyz Ryd( 3d) 0.00096 2.33558 74 C 9 dx2y2 Ryd( 3d) 0.00038 1.96443 75 C 9 dz2 Ryd( 3d) 0.00091 2.17797 76 H 10 S Val( 1S) 0.73083 -0.09213 77 H 10 S Ryd( 2S) 0.00061 0.47863 78 H 10 px Ryd( 2p) 0.00006 2.12305 79 H 10 py Ryd( 2p) 0.00018 2.37360 80 H 10 pz Ryd( 2p) 0.00026 2.61267 81 H 11 S Val( 1S) 0.73084 -0.09214 82 H 11 S Ryd( 2S) 0.00061 0.47862 83 H 11 px Ryd( 2p) 0.00006 2.12303 84 H 11 py Ryd( 2p) 0.00019 2.37527 85 H 11 pz Ryd( 2p) 0.00026 2.61100 86 H 12 S Val( 1S) 0.72507 -0.08763 87 H 12 S Ryd( 2S) 0.00050 0.47570 88 H 12 px Ryd( 2p) 0.00032 2.61177 89 H 12 py Ryd( 2p) 0.00011 2.33466 90 H 12 pz Ryd( 2p) 0.00006 2.17362 91 C 13 S Cor( 1S) 1.99938 -10.35789 92 C 13 S Val( 2S) 1.01709 -0.45739 93 C 13 S Ryd( 3S) 0.00451 1.05941 94 C 13 S Ryd( 4S) 0.00007 4.14794 95 C 13 px Val( 2p) 0.68090 -0.26712 96 C 13 px Ryd( 3p) 0.00343 0.43735 97 C 13 py Val( 2p) 0.92311 -0.27694 98 C 13 py Ryd( 3p) 0.00369 0.46382 99 C 13 pz Val( 2p) 1.26163 -0.30454 100 C 13 pz Ryd( 3p) 0.00415 0.63593 101 C 13 dxy Ryd( 3d) 0.00235 2.10338 102 C 13 dxz Ryd( 3d) 0.00124 1.84776 103 C 13 dyz Ryd( 3d) 0.00185 2.31669 104 C 13 dx2y2 Ryd( 3d) 0.00145 1.96805 105 C 13 dz2 Ryd( 3d) 0.00122 2.11167 106 H 14 S Val( 1S) 0.76412 -0.10995 107 H 14 S Ryd( 2S) 0.00144 0.46554 108 H 14 px Ryd( 2p) 0.00006 2.15030 109 H 14 py Ryd( 2p) 0.00020 2.44193 110 H 14 pz Ryd( 2p) 0.00034 2.60480 111 H 15 S Val( 1S) 0.76412 -0.10991 112 H 15 S Ryd( 2S) 0.00144 0.46561 113 H 15 px Ryd( 2p) 0.00006 2.15032 114 H 15 py Ryd( 2p) 0.00019 2.44077 115 H 15 pz Ryd( 2p) 0.00034 2.60604 116 O 16 S Cor( 1S) 1.99980 -19.15534 117 O 16 S Val( 2S) 1.67515 -1.06782 118 O 16 S Ryd( 3S) 0.00109 1.35502 119 O 16 S Ryd( 4S) 0.00002 3.51386 120 O 16 px Val( 2p) 1.43568 -0.46813 121 O 16 px Ryd( 3p) 0.00216 1.03830 122 O 16 py Val( 2p) 1.68090 -0.49039 123 O 16 py Ryd( 3p) 0.00091 0.94671 124 O 16 pz Val( 2p) 1.95270 -0.48123 125 O 16 pz Ryd( 3p) 0.00264 0.86439 126 O 16 dxy Ryd( 3d) 0.00127 2.61865 127 O 16 dxz Ryd( 3d) 0.00004 1.84860 128 O 16 dyz Ryd( 3d) 0.00182 1.81199 129 O 16 dx2y2 Ryd( 3d) 0.00150 2.03646 130 O 16 dz2 Ryd( 3d) 0.00084 2.11673 131 H 17 S Val( 1S) 0.46491 -0.00426 132 H 17 S Ryd( 2S) 0.00048 0.44108 133 H 17 px Ryd( 2p) 0.00095 2.73087 134 H 17 py Ryd( 2p) 0.00083 2.41035 135 H 17 pz Ryd( 2p) 0.00095 2.12765 136 N 18 S Cor( 1S) 1.99949 -14.47239 137 N 18 S Val( 2S) 1.26415 -0.81687 138 N 18 S Ryd( 3S) 0.00086 1.53605 139 N 18 S Ryd( 4S) 0.00001 3.89330 140 N 18 px Val( 2p) 1.34254 -0.49417 141 N 18 px Ryd( 3p) 0.00069 0.79658 142 N 18 py Val( 2p) 1.34774 -0.49329 143 N 18 py Ryd( 3p) 0.00079 0.80876 144 N 18 pz Val( 2p) 1.35192 -0.49179 145 N 18 pz Ryd( 3p) 0.00037 0.80505 146 N 18 dxy Ryd( 3d) 0.00112 2.15420 147 N 18 dxz Ryd( 3d) 0.00071 1.72407 148 N 18 dyz Ryd( 3d) 0.00104 2.14382 149 N 18 dx2y2 Ryd( 3d) 0.00062 1.81870 150 N 18 dz2 Ryd( 3d) 0.00101 2.04648 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48798 1.99946 4.47340 0.01512 6.48798 H 2 0.28543 0.00000 0.71315 0.00142 0.71457 H 3 0.26370 0.00000 0.73529 0.00101 0.73630 H 4 0.26616 0.00000 0.73285 0.00100 0.73384 C 5 -0.48797 1.99946 4.47339 0.01512 6.48797 H 6 0.26616 0.00000 0.73284 0.00100 0.73384 H 7 0.26368 0.00000 0.73531 0.00101 0.73632 H 8 0.28542 0.00000 0.71316 0.00142 0.71458 C 9 -0.48857 1.99946 4.47500 0.01411 6.48857 H 10 0.26806 0.00000 0.73083 0.00111 0.73194 H 11 0.26805 0.00000 0.73084 0.00111 0.73195 H 12 0.27393 0.00000 0.72507 0.00100 0.72607 C 13 0.09393 1.99938 3.88273 0.02396 5.90607 H 14 0.23385 0.00000 0.76412 0.00203 0.76615 H 15 0.23384 0.00000 0.76412 0.00203 0.76616 O 16 -0.75651 1.99980 6.74443 0.01228 8.75651 H 17 0.53188 0.00000 0.46491 0.00321 0.46812 N 18 -0.31306 1.99949 5.30635 0.00722 7.31306 ======================================================================= * Total * 1.00000 11.99705 37.89779 0.10516 50.00000 Natural Population -------------------------------------------------------- Core 11.99705 ( 99.9754% of 12) Valence 37.89779 ( 99.7310% of 38) Natural Minimal Basis 49.89484 ( 99.7897% of 50) Natural Rydberg Basis 0.10516 ( 0.2103% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 2 1S( 0.71) H 3 1S( 0.74) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.74) H 8 1S( 0.71) C 9 [core]2S( 1.11)2p( 3.36)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 14 1S( 0.76) H 15 1S( 0.76) O 16 [core]2S( 1.68)2p( 5.07)3p( 0.01)3d( 0.01) H 17 1S( 0.46) N 18 [core]2S( 1.26)2p( 4.04) 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 49.72132 0.27868 6 17 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99704 ( 99.975% of 12) Valence Lewis 37.72428 ( 99.274% of 38) ================== ============================ Total Lewis 49.72132 ( 99.443% of 50) ----------------------------------------------------- Valence non-Lewis 0.21800 ( 0.436% of 50) Rydberg non-Lewis 0.06068 ( 0.121% of 50) ================== ============================ Total non-Lewis 0.27868 ( 0.557% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99082) BD ( 1) C 1 - H 2 ( 64.35%) 0.8022* C 1 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 -0.5206 -0.0034 0.0003 0.6963 -0.0124 0.4929 0.0042 -0.0122 0.0206 -0.0170 0.0031 0.0025 -0.0081 0.0109 ( 35.65%) 0.5971* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0187 -0.0136 -0.0023 2. (1.99105) BD ( 1) C 1 - H 3 ( 63.20%) 0.7950* C 1 s( 26.20%)p 2.81( 73.74%)d 0.00( 0.05%) 0.0000 0.5119 0.0034 -0.0004 0.0043 0.0002 0.5182 -0.0247 -0.6842 -0.0113 0.0002 -0.0004 -0.0202 -0.0091 0.0067 ( 36.80%) 0.6066* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0000 -0.0099 0.0207 3. (1.99029) BD ( 1) C 1 - H 4 ( 63.30%) 0.7956* C 1 s( 26.44%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5142 0.0028 -0.0004 0.7169 -0.0117 -0.4682 -0.0083 0.0351 -0.0220 -0.0168 0.0043 -0.0028 0.0100 -0.0110 ( 36.70%) 0.6058* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0178 0.0143 0.0028 4. (1.98417) BD ( 1) C 1 - N 18 ( 33.36%) 0.5776* C 1 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.17%) -0.0003 -0.4497 0.0237 -0.0023 0.0187 -0.0008 -0.5168 -0.0207 -0.7257 -0.0312 0.0008 0.0008 -0.0334 0.0119 -0.0200 ( 66.64%) 0.8163* N 18 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5021 0.0016 0.0000 -0.0158 -0.0013 0.4983 0.0005 0.7064 -0.0006 0.0004 0.0004 -0.0140 0.0044 -0.0091 5. (1.99029) BD ( 1) C 5 - H 6 ( 63.30%) 0.7956* C 5 s( 26.44%)p 2.78( 73.51%)d 0.00( 0.05%) 0.0000 0.5142 0.0028 -0.0004 0.7168 -0.0117 -0.4684 -0.0082 -0.0340 0.0220 -0.0168 -0.0042 0.0028 0.0100 -0.0110 ( 36.70%) 0.6058* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0178 0.0143 -0.0029 6. (1.99105) BD ( 1) C 5 - H 7 ( 63.20%) 0.7950* C 5 s( 26.20%)p 2.81( 73.74%)d 0.00( 0.05%) 0.0000 0.5119 0.0034 -0.0004 0.0044 0.0002 0.5198 -0.0246 0.6830 0.0113 0.0002 0.0004 0.0202 -0.0091 0.0066 ( 36.80%) 0.6066* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0000 -0.0100 -0.0207 7. (1.99082) BD ( 1) C 5 - H 8 ( 64.35%) 0.8022* C 5 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 -0.5206 -0.0034 0.0003 0.6964 -0.0124 0.4928 0.0042 0.0109 -0.0206 -0.0170 -0.0031 -0.0025 -0.0081 0.0109 ( 35.65%) 0.5971* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0187 -0.0136 0.0023 8. (1.98417) BD ( 1) C 5 - N 18 ( 33.36%) 0.5776* C 5 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.17%) -0.0003 -0.4497 0.0237 -0.0023 0.0186 -0.0008 -0.5151 -0.0206 0.7270 0.0312 0.0008 -0.0008 0.0333 0.0118 -0.0201 ( 66.64%) 0.8163* N 18 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 0.0016 0.0000 -0.0158 -0.0013 0.4966 0.0005 -0.7076 0.0006 0.0004 -0.0004 0.0140 0.0043 -0.0091 9. (1.99101) BD ( 1) C 9 - H 10 ( 63.44%) 0.7965* C 9 s( 26.36%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 0.5135 0.0036 -0.0004 -0.0409 0.0228 0.4827 0.0075 -0.7074 0.0117 -0.0031 0.0041 -0.0173 -0.0050 0.0132 ( 36.56%) 0.6047* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 -0.0029 -0.0145 0.0177 10. (1.99101) BD ( 1) C 9 - H 11 ( 63.44%) 0.7965* C 9 s( 26.36%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 0.5134 0.0036 -0.0004 -0.0410 0.0228 0.4845 0.0075 0.7062 -0.0118 -0.0032 -0.0041 0.0174 -0.0051 0.0131 ( 36.56%) 0.6047* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 -0.0029 -0.0145 -0.0176 11. (1.99042) BD ( 1) C 9 - H 12 ( 63.69%) 0.7981* C 9 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 0.5139 0.0027 -0.0004 0.7057 0.0071 -0.4864 0.0249 0.0007 0.0000 -0.0194 0.0000 0.0000 0.0033 -0.0109 ( 36.31%) 0.6026* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0209 0.0095 0.0000 12. (1.98421) BD ( 1) C 9 - N 18 ( 33.87%) 0.5820* C 9 s( 20.88%)p 3.78( 78.96%)d 0.01( 0.16%) 0.0003 0.4564 -0.0230 0.0026 -0.7036 -0.0274 -0.5413 -0.0253 0.0007 0.0000 0.0335 0.0000 0.0000 0.0090 -0.0205 ( 66.13%) 0.8132* N 18 s( 25.20%)p 2.97( 74.77%)d 0.00( 0.03%) 0.0000 0.5020 -0.0017 -0.0002 0.6845 0.0023 0.5283 -0.0020 -0.0006 0.0000 0.0153 0.0000 0.0000 0.0029 -0.0096 13. (1.98965) BD ( 1) C 13 - H 14 ( 62.41%) 0.7900* C 13 s( 28.04%)p 2.56( 71.89%)d 0.00( 0.06%) -0.0001 0.5293 0.0156 0.0001 0.0039 -0.0182 0.4687 0.0031 0.7060 -0.0220 0.0013 0.0046 0.0193 -0.0061 0.0146 ( 37.59%) 0.6131* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0055 0.0014 -0.0143 -0.0185 14. (1.98965) BD ( 1) C 13 - H 15 ( 62.41%) 0.7900* C 13 s( 28.04%)p 2.56( 71.89%)d 0.00( 0.06%) -0.0001 0.5293 0.0156 0.0001 0.0042 -0.0182 0.4672 0.0032 -0.7070 0.0220 0.0013 -0.0046 -0.0192 -0.0061 0.0146 ( 37.59%) 0.6131* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0055 0.0014 -0.0142 0.0185 15. (1.99651) BD ( 1) C 13 - O 16 ( 34.17%) 0.5846* C 13 s( 23.27%)p 3.29( 76.50%)d 0.01( 0.23%) 0.0000 0.4797 -0.0504 -0.0008 -0.6900 -0.0375 -0.5355 -0.0264 0.0004 0.0000 0.0416 0.0000 0.0000 0.0070 -0.0239 ( 65.83%) 0.8113* O 16 s( 30.36%)p 2.29( 69.56%)d 0.00( 0.08%) 0.0000 0.5509 -0.0076 -0.0028 0.6147 0.0059 0.5637 0.0030 -0.0004 0.0000 0.0198 0.0000 0.0000 -0.0086 -0.0180 16. (1.98121) BD ( 1) C 13 - N 18 ( 33.62%) 0.5798* C 13 s( 20.85%)p 3.79( 78.97%)d 0.01( 0.18%) -0.0002 -0.4562 0.0174 0.0000 -0.7203 -0.0163 0.5202 0.0089 -0.0007 0.0000 0.0357 -0.0001 0.0000 -0.0112 0.0201 ( 66.38%) 0.8148* N 18 s( 24.37%)p 3.10( 75.60%)d 0.00( 0.04%) 0.0000 -0.4936 -0.0003 -0.0003 0.7283 -0.0004 -0.4749 -0.0002 0.0006 0.0000 0.0152 0.0000 0.0000 -0.0063 0.0094 17. (1.98019) BD ( 1) O 16 - H 17 ( 76.63%) 0.8754* O 16 s( 21.29%)p 3.69( 78.63%)d 0.00( 0.07%) 0.0002 -0.4611 0.0169 -0.0017 0.7867 0.0310 -0.4076 0.0148 -0.0012 0.0000 0.0216 0.0000 0.0000 0.0075 0.0144 ( 23.37%) 0.4835* H 17 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0014 -0.0437 0.0188 0.0001 18. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99938) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99980) CR ( 1) O 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99949) CR ( 1) N 18 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 24. (1.96293) LP ( 1) O 16 s( 48.34%)p 1.07( 51.60%)d 0.00( 0.07%) 0.0001 0.6951 0.0124 0.0006 0.0354 -0.0101 -0.7173 0.0059 -0.0090 0.0001 0.0028 0.0000 -0.0003 0.0251 0.0063 25. (1.95482) LP ( 2) O 16 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0059 0.0001 0.0000 0.0015 -0.0001 -0.0067 0.0001 0.9994 -0.0134 0.0001 0.0013 0.0300 0.0002 0.0001 26. (0.00354) RY*( 1) C 1 s( 1.59%)p58.08( 92.38%)d 3.79( 6.02%) 0.0000 -0.0026 0.1259 -0.0073 0.0156 0.8112 -0.0028 -0.4892 0.0141 0.1617 0.1618 0.1236 -0.0507 0.0350 0.1224 27. (0.00306) RY*( 2) C 1 s( 0.01%)p99.99( 90.99%)d99.99( 9.00%) 0.0000 0.0002 0.0121 -0.0014 -0.0125 -0.5012 -0.0144 -0.6747 0.0106 0.4506 -0.1251 -0.0995 -0.1132 0.0631 0.2183 28. (0.00166) RY*( 3) C 1 s( 51.69%)p 0.89( 45.78%)d 0.05( 2.54%) 0.0000 -0.0070 0.7189 0.0009 -0.0060 -0.1320 0.0278 -0.2891 0.0361 -0.5955 -0.0812 -0.0596 0.1208 -0.0221 -0.0121 29. (0.00030) RY*( 4) C 1 s( 42.75%)p 1.17( 50.14%)d 0.17( 7.11%) 0.0000 0.0150 0.6291 0.1774 0.0046 -0.0102 -0.0180 0.3877 -0.0262 0.5916 0.0889 0.0635 0.1876 -0.0926 0.1240 30. (0.00005) RY*( 5) C 1 s( 1.16%)p 6.53( 7.58%)d78.61( 91.26%) 31. (0.00002) RY*( 6) C 1 s( 14.09%)p 0.13( 1.87%)d 5.96( 84.03%) 32. (0.00001) RY*( 7) C 1 s( 0.09%)p15.61( 1.35%)d99.99( 98.56%) 33. (0.00001) RY*( 8) C 1 s( 2.50%)p 0.76( 1.89%)d38.25( 95.61%) 34. (0.00001) RY*( 9) C 1 s( 1.61%)p 3.72( 5.98%)d57.42( 92.41%) 35. (0.00000) RY*(10) C 1 s( 84.49%)p 0.03( 2.37%)d 0.16( 13.14%) 36. (0.00091) RY*( 1) H 2 s( 98.68%)p 0.01( 1.32%) -0.0018 0.9934 0.0721 -0.0664 -0.0600 37. (0.00007) RY*( 2) H 2 s( 1.25%)p79.10( 98.75%) 38. (0.00005) RY*( 3) H 2 s( 0.02%)p99.99( 99.98%) 39. (0.00001) RY*( 4) H 2 s( 0.11%)p99.99( 99.89%) 40. (0.00050) RY*( 1) H 3 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0021 0.0105 -0.0379 41. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.21%)p99.99( 99.79%) 44. (0.00050) RY*( 1) H 4 s( 99.84%)p 0.00( 0.16%) 0.0003 0.9992 0.0242 -0.0275 -0.0155 45. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 46. (0.00005) RY*( 3) H 4 s( 0.01%)p 1.00( 99.99%) 47. (0.00000) RY*( 4) H 4 s( 0.20%)p99.99( 99.80%) 48. (0.00354) RY*( 1) C 5 s( 1.59%)p58.22( 92.39%)d 3.80( 6.02%) 0.0000 -0.0026 0.1257 -0.0073 0.0156 0.8112 -0.0028 -0.4896 -0.0141 -0.1605 0.1615 -0.1240 0.0514 0.0349 0.1221 49. (0.00306) RY*( 2) C 5 s( 0.02%)p99.99( 90.99%)d99.99( 9.00%) 0.0000 0.0002 0.0122 -0.0014 -0.0125 -0.5012 -0.0144 -0.6758 -0.0106 -0.4489 -0.1248 0.0998 0.1143 0.0628 0.2178 50. (0.00166) RY*( 3) C 5 s( 51.68%)p 0.89( 45.79%)d 0.05( 2.53%) 0.0000 -0.0070 0.7188 0.0009 -0.0060 -0.1319 0.0277 -0.2877 -0.0362 0.5963 -0.0810 0.0598 -0.1208 -0.0217 -0.0116 51. (0.00030) RY*( 4) C 5 s( 42.76%)p 1.17( 50.12%)d 0.17( 7.12%) 0.0000 0.0150 0.6292 0.1774 0.0046 -0.0102 -0.0179 0.3861 0.0263 -0.5924 0.0889 -0.0639 -0.1874 -0.0923 0.1250 52. (0.00005) RY*( 5) C 5 s( 1.17%)p 6.49( 7.58%)d78.11( 91.25%) 53. (0.00002) RY*( 6) C 5 s( 14.08%)p 0.14( 1.90%)d 5.97( 84.02%) 54. (0.00001) RY*( 7) C 5 s( 0.09%)p15.27( 1.37%)d99.99( 98.55%) 55. (0.00001) RY*( 8) C 5 s( 2.52%)p 0.75( 1.89%)d37.89( 95.59%) 56. (0.00001) RY*( 9) C 5 s( 1.59%)p 3.76( 5.96%)d58.32( 92.46%) 57. (0.00000) RY*(10) C 5 s( 84.49%)p 0.03( 2.37%)d 0.16( 13.14%) 58. (0.00050) RY*( 1) H 6 s( 99.84%)p 0.00( 0.16%) 0.0003 0.9992 0.0242 -0.0275 0.0156 59. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 6 s( 0.01%)p 1.00( 99.99%) 61. (0.00000) RY*( 4) H 6 s( 0.20%)p99.99( 99.80%) 62. (0.00050) RY*( 1) H 7 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0020 0.0106 0.0378 63. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.21%)p99.99( 99.79%) 66. (0.00091) RY*( 1) H 8 s( 98.67%)p 0.01( 1.33%) -0.0018 0.9933 0.0723 -0.0664 0.0603 67. (0.00007) RY*( 2) H 8 s( 1.25%)p78.77( 98.75%) 68. (0.00005) RY*( 3) H 8 s( 0.02%)p99.99( 99.98%) 69. (0.00001) RY*( 4) H 8 s( 0.11%)p99.99( 99.89%) 70. (0.00302) RY*( 1) C 9 s( 0.46%)p99.99( 90.11%)d20.66( 9.44%) 0.0000 0.0012 0.0676 0.0012 -0.0188 -0.5402 0.0143 0.7802 0.0000 -0.0018 -0.1086 0.0003 0.0004 0.2772 -0.0757 71. (0.00298) RY*( 2) C 9 s( 0.00%)p 1.00( 89.66%)d 0.12( 10.34%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0005 0.0000 0.0018 0.0210 0.9467 -0.0003 -0.1891 -0.2600 0.0006 0.0005 72. (0.00110) RY*( 3) C 9 s( 63.08%)p 0.55( 34.75%)d 0.03( 2.17%) 0.0000 -0.0062 0.7941 0.0113 -0.0308 0.5106 -0.0275 0.2916 0.0000 -0.0004 0.1245 -0.0002 -0.0002 0.0077 -0.0781 73. (0.00027) RY*( 4) C 9 s( 34.02%)p 1.85( 63.10%)d 0.08( 2.88%) 0.0000 0.0159 0.5508 0.1912 0.0273 -0.6208 0.0224 -0.4943 0.0000 0.0006 0.1249 -0.0002 0.0000 0.0711 -0.0899 74. (0.00003) RY*( 5) C 9 s( 0.93%)p 9.52( 8.82%)d97.39( 90.25%) 75. (0.00001) RY*( 6) C 9 s( 0.00%)p 1.00( 3.84%)d25.04( 96.16%) 76. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 6.56%)d14.25( 93.44%) 77. (0.00002) RY*( 8) C 9 s( 3.61%)p 0.23( 0.83%)d26.45( 95.56%) 78. (0.00001) RY*( 9) C 9 s( 2.78%)p 0.07( 0.18%)d34.89( 97.03%) 79. (0.00000) RY*(10) C 9 s( 95.09%)p 0.03( 2.48%)d 0.03( 2.43%) 80. (0.00061) RY*( 1) H 10 s( 99.72%)p 0.00( 0.28%) 0.0001 0.9986 0.0393 0.0138 -0.0321 81. (0.00005) RY*( 2) H 10 s( 0.09%)p99.99( 99.91%) 82. (0.00005) RY*( 3) H 10 s( 0.02%)p99.99( 99.98%) 83. (0.00000) RY*( 4) H 10 s( 0.22%)p99.99( 99.78%) 84. (0.00061) RY*( 1) H 11 s( 99.72%)p 0.00( 0.28%) 0.0001 0.9986 0.0392 0.0139 0.0321 85. (0.00005) RY*( 2) H 11 s( 0.09%)p99.99( 99.91%) 86. (0.00005) RY*( 3) H 11 s( 0.02%)p99.99( 99.98%) 87. (0.00000) RY*( 4) H 11 s( 0.22%)p99.99( 99.78%) 88. (0.00050) RY*( 1) H 12 s( 99.80%)p 0.00( 0.20%) 0.0004 0.9990 0.0376 -0.0246 0.0000 89. (0.00005) RY*( 2) H 12 s( 0.02%)p99.99( 99.98%) 90. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.24%)p99.99( 99.76%) 92. (0.00465) RY*( 1) C 13 s( 37.64%)p 1.35( 50.74%)d 0.31( 11.62%) 0.0000 0.0167 0.6112 -0.0509 -0.0086 -0.0682 -0.0513 0.7072 0.0001 0.0000 0.1858 -0.0005 -0.0009 -0.2855 0.0119 93. (0.00339) RY*( 2) C 13 s( 0.00%)p 1.00( 88.60%)d 0.13( 11.40%) 0.0000 -0.0001 0.0013 0.0002 0.0002 -0.0025 -0.0001 -0.0023 -0.0309 -0.9407 0.0001 -0.3111 0.1313 -0.0022 -0.0001 94. (0.00288) RY*( 3) C 13 s( 8.38%)p 8.15( 68.33%)d 2.78( 23.29%) 0.0000 -0.0206 0.2842 0.0510 0.0255 -0.6585 -0.0172 -0.4988 0.0002 0.0042 -0.0034 -0.0001 -0.0026 -0.4771 0.0720 95. (0.00201) RY*( 4) C 13 s( 0.00%)p 1.00( 1.47%)d67.22( 98.53%) 0.0000 0.0000 0.0020 0.0000 0.0000 -0.0007 -0.0001 -0.0013 -0.0280 -0.1178 0.0004 0.6687 0.7336 -0.0019 -0.0012 96. (0.00090) RY*( 5) C 13 s( 32.64%)p 0.06( 1.85%)d 2.01( 65.51%) 0.0000 0.0073 0.5651 0.0841 -0.0437 -0.0576 -0.0173 -0.1141 0.0000 0.0000 -0.6024 -0.0003 0.0001 0.5356 -0.0728 97. (0.00044) RY*( 6) C 13 s( 8.49%)p 7.54( 64.04%)d 3.23( 27.47%) 0.0000 0.0247 0.2901 -0.0137 -0.0381 0.7279 -0.0180 -0.3298 0.0000 0.0005 -0.1664 -0.0008 -0.0007 -0.4621 0.1827 98. (0.00017) RY*( 7) C 13 s( 30.94%)p 0.32( 9.94%)d 1.91( 59.12%) 0.0000 0.0002 0.2987 0.4692 0.0252 0.1558 0.0099 -0.2726 0.0000 0.0001 0.6373 0.0000 -0.0015 0.2407 -0.3565 99. (0.00002) RY*( 8) C 13 s( 1.60%)p 0.29( 0.47%)d61.04( 97.92%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 10.02%)d 8.98( 89.98%) 101. (0.00000) RY*(10) C 13 s( 80.11%)p 0.07( 5.28%)d 0.18( 14.61%) 102. (0.00149) RY*( 1) H 14 s( 97.99%)p 0.02( 2.01%) -0.0031 0.9899 -0.0844 0.0124 0.1134 103. (0.00007) RY*( 2) H 14 s( 0.01%)p 1.00( 99.99%) 104. (0.00004) RY*( 3) H 14 s( 1.50%)p65.70( 98.50%) 105. (0.00001) RY*( 4) H 14 s( 0.56%)p99.99( 99.44%) 106. (0.00149) RY*( 1) H 15 s( 97.98%)p 0.02( 2.02%) -0.0031 0.9899 -0.0842 0.0120 -0.1137 107. (0.00007) RY*( 2) H 15 s( 0.01%)p 1.00( 99.99%) 108. (0.00004) RY*( 3) H 15 s( 1.50%)p65.65( 98.50%) 109. (0.00001) RY*( 4) H 15 s( 0.56%)p99.99( 99.44%) 110. (0.00235) RY*( 1) O 16 s( 0.00%)p 1.00( 97.19%)d 0.03( 2.81%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0008 0.0000 0.0004 0.0094 0.9858 0.0000 0.1119 0.1249 -0.0001 -0.0002 111. (0.00117) RY*( 2) O 16 s( 21.15%)p 3.37( 71.38%)d 0.35( 7.47%) 0.0000 -0.0064 0.4598 -0.0083 -0.0009 -0.5774 0.0079 0.6167 0.0000 0.0002 0.1559 0.0002 0.0000 -0.2233 0.0232 112. (0.00014) RY*( 3) O 16 s( 24.47%)p 2.88( 70.44%)d 0.21( 5.09%) 0.0000 -0.0096 0.4888 0.0755 0.0221 -0.4571 0.0040 -0.7036 0.0000 0.0006 -0.1386 0.0000 0.0001 0.1337 -0.1176 113. (0.00005) RY*( 4) O 16 s( 52.62%)p 0.84( 44.38%)d 0.06( 3.00%) 114. (0.00003) RY*( 5) O 16 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 115. (0.00002) RY*( 6) O 16 s( 1.30%)p 5.23( 6.79%)d70.78( 91.91%) 116. (0.00000) RY*( 7) O 16 s( 0.00%)p 1.00( 2.59%)d37.67( 97.41%) 117. (0.00000) RY*( 8) O 16 s( 98.23%)p 0.00( 0.23%)d 0.02( 1.54%) 118. (0.00000) RY*( 9) O 16 s( 0.82%)p 7.28( 5.99%)d99.99( 93.19%) 119. (0.00001) RY*(10) O 16 s( 1.41%)p 0.71( 1.01%)d69.08( 97.58%) 120. (0.00095) RY*( 1) H 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0013 0.0011 -0.0007 1.0000 121. (0.00071) RY*( 2) H 17 s( 4.66%)p20.48( 95.34%) 0.0076 0.2156 0.2396 0.9466 0.0001 122. (0.00050) RY*( 3) H 17 s( 89.73%)p 0.11( 10.27%) 0.0111 0.9472 -0.2867 -0.1433 -0.0010 123. (0.00001) RY*( 4) H 17 s( 5.84%)p16.12( 94.16%) 124. (0.00123) RY*( 1) N 18 s( 0.28%)p99.99( 88.79%)d39.18( 10.93%) 0.0000 -0.0006 -0.0150 0.0506 0.0033 0.6202 0.0047 0.7095 0.0000 -0.0012 -0.1773 0.0004 -0.0003 -0.2596 0.1020 125. (0.00091) RY*( 2) N 18 s( 89.73%)p 0.09( 7.69%)d 0.03( 2.57%) 0.0000 0.0013 0.9472 -0.0081 0.0028 0.2235 -0.0036 -0.1643 0.0000 -0.0011 -0.0826 -0.0007 0.0001 0.0325 -0.1335 126. (0.00073) RY*( 3) N 18 s( 0.00%)p 1.00( 6.34%)d14.78( 93.66%) 0.0000 0.0000 0.0010 0.0000 0.0000 0.0002 0.0000 0.0002 0.0012 0.2517 0.0011 0.9645 0.0798 0.0003 -0.0002 127. (0.00067) RY*( 4) N 18 s( 0.59%)p 0.43( 0.26%)d99.99( 99.15%) 0.0000 0.0002 0.0746 0.0196 0.0040 0.0488 0.0104 0.0079 0.0000 0.0000 -0.1352 -0.0001 0.0025 0.5515 0.8179 128. (0.00058) RY*( 5) N 18 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0002 -0.0197 -0.0876 -0.0002 0.1048 -0.9904 0.0016 0.0019 129. (0.00058) RY*( 6) N 18 s( 3.03%)p 0.91( 2.75%)d31.10( 94.22%) 0.0000 0.0012 0.1737 0.0107 -0.0192 -0.0770 0.0071 0.1454 0.0000 -0.0001 0.8776 -0.0010 -0.0001 -0.2704 0.3145 130. (0.00035) RY*( 7) N 18 s( 0.22%)p76.91( 16.74%)d99.99( 83.05%) 0.0000 0.0004 0.0112 0.0453 -0.0039 -0.0022 -0.0150 0.4088 0.0000 -0.0002 0.3141 -0.0008 0.0002 0.7300 -0.4460 131. (0.00034) RY*( 8) N 18 s( 0.00%)p 1.00( 92.90%)d 0.08( 7.10%) 0.0000 0.0000 0.0011 0.0000 0.0000 0.0001 0.0000 0.0013 -0.0013 0.9638 -0.0008 -0.2424 -0.1108 -0.0003 0.0003 132. (0.00027) RY*( 9) N 18 s( 7.12%)p11.64( 82.92%)d 1.40( 9.95%) 0.0000 0.0033 0.2578 0.0691 0.0076 -0.7461 0.0030 0.5220 0.0000 -0.0011 -0.2723 0.0005 0.0001 -0.1447 0.0668 133. (0.00001) RY*(10) N 18 s( 99.02%)p 0.01( 0.93%)d 0.00( 0.05%) 134. (0.00591) BD*( 1) C 1 - H 2 ( 35.65%) 0.5971* C 1 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 0.5206 0.0034 -0.0003 -0.6963 0.0124 -0.4929 -0.0042 0.0122 -0.0206 0.0170 -0.0031 -0.0025 0.0081 -0.0109 ( 64.35%) -0.8022* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0187 0.0136 0.0023 135. (0.00471) BD*( 1) C 1 - H 3 ( 36.80%) 0.6066* C 1 s( 26.20%)p 2.81( 73.74%)d 0.00( 0.05%) 0.0000 -0.5119 -0.0034 0.0004 -0.0043 -0.0002 -0.5182 0.0247 0.6842 0.0113 -0.0002 0.0004 0.0202 0.0091 -0.0067 ( 63.20%) -0.7950* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0000 0.0099 -0.0207 136. (0.00450) BD*( 1) C 1 - H 4 ( 36.70%) 0.6058* C 1 s( 26.44%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5142 -0.0028 0.0004 -0.7169 0.0117 0.4682 0.0083 -0.0351 0.0220 0.0168 -0.0043 0.0028 -0.0100 0.0110 ( 63.30%) -0.7956* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0178 -0.0143 -0.0028 137. (0.01958) BD*( 1) C 1 - N 18 ( 66.64%) 0.8163* C 1 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.17%) -0.0003 -0.4497 0.0237 -0.0023 0.0187 -0.0008 -0.5168 -0.0207 -0.7257 -0.0312 0.0008 0.0008 -0.0334 0.0119 -0.0200 ( 33.36%) -0.5776* N 18 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5021 0.0016 0.0000 -0.0158 -0.0013 0.4983 0.0005 0.7064 -0.0006 0.0004 0.0004 -0.0140 0.0044 -0.0091 138. (0.00450) BD*( 1) C 5 - H 6 ( 36.70%) 0.6058* C 5 s( 26.44%)p 2.78( 73.51%)d 0.00( 0.05%) 0.0000 -0.5142 -0.0028 0.0004 -0.7168 0.0117 0.4684 0.0082 0.0340 -0.0220 0.0168 0.0042 -0.0028 -0.0100 0.0110 ( 63.30%) -0.7956* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0178 -0.0143 0.0029 139. (0.00471) BD*( 1) C 5 - H 7 ( 36.80%) 0.6066* C 5 s( 26.20%)p 2.81( 73.74%)d 0.00( 0.05%) 0.0000 -0.5119 -0.0034 0.0004 -0.0044 -0.0002 -0.5198 0.0246 -0.6830 -0.0113 -0.0002 -0.0004 -0.0202 0.0091 -0.0066 ( 63.20%) -0.7950* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0000 0.0100 0.0207 140. (0.00591) BD*( 1) C 5 - H 8 ( 35.65%) 0.5971* C 5 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 0.5206 0.0034 -0.0003 -0.6964 0.0124 -0.4928 -0.0042 -0.0109 0.0206 0.0170 0.0031 0.0025 0.0081 -0.0109 ( 64.35%) -0.8022* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0187 0.0136 -0.0023 141. (0.01958) BD*( 1) C 5 - N 18 ( 66.64%) 0.8163* C 5 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.17%) -0.0003 -0.4497 0.0237 -0.0023 0.0186 -0.0008 -0.5151 -0.0206 0.7270 0.0312 0.0008 -0.0008 0.0333 0.0118 -0.0201 ( 33.36%) -0.5776* N 18 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 0.0016 0.0000 -0.0158 -0.0013 0.4966 0.0005 -0.7076 0.0006 0.0004 -0.0004 0.0140 0.0043 -0.0091 142. (0.00510) BD*( 1) C 9 - H 10 ( 36.56%) 0.6047* C 9 s( 26.36%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 -0.5135 -0.0036 0.0004 0.0409 -0.0228 -0.4827 -0.0075 0.7074 -0.0117 0.0031 -0.0041 0.0173 0.0050 -0.0132 ( 63.44%) -0.7965* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 0.0029 0.0145 -0.0177 143. (0.00510) BD*( 1) C 9 - H 11 ( 36.56%) 0.6047* C 9 s( 26.36%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 -0.5134 -0.0036 0.0004 0.0410 -0.0228 -0.4845 -0.0075 -0.7062 0.0118 0.0032 0.0041 -0.0174 0.0051 -0.0131 ( 63.44%) -0.7965* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 0.0029 0.0145 0.0176 144. (0.00436) BD*( 1) C 9 - H 12 ( 36.31%) 0.6026* C 9 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0027 0.0004 -0.7057 -0.0071 0.4864 -0.0249 -0.0007 0.0000 0.0194 0.0000 0.0000 -0.0033 0.0109 ( 63.69%) -0.7981* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0209 -0.0095 0.0000 145. (0.01577) BD*( 1) C 9 - N 18 ( 66.13%) 0.8132* C 9 s( 20.88%)p 3.78( 78.96%)d 0.01( 0.16%) 0.0003 0.4564 -0.0230 0.0026 -0.7036 -0.0274 -0.5413 -0.0253 0.0007 0.0000 0.0335 0.0000 0.0000 0.0090 -0.0205 ( 33.87%) -0.5820* N 18 s( 25.20%)p 2.97( 74.77%)d 0.00( 0.03%) 0.0000 0.5020 -0.0017 -0.0002 0.6845 0.0023 0.5283 -0.0020 -0.0006 0.0000 0.0153 0.0000 0.0000 0.0029 -0.0096 146. (0.02674) BD*( 1) C 13 - H 14 ( 37.59%) 0.6131* C 13 s( 28.04%)p 2.56( 71.89%)d 0.00( 0.06%) 0.0001 -0.5293 -0.0156 -0.0001 -0.0039 0.0182 -0.4687 -0.0031 -0.7060 0.0220 -0.0013 -0.0046 -0.0193 0.0061 -0.0146 ( 62.41%) -0.7900* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0055 -0.0014 0.0143 0.0185 147. (0.02678) BD*( 1) C 13 - H 15 ( 37.59%) 0.6131* C 13 s( 28.04%)p 2.56( 71.89%)d 0.00( 0.06%) 0.0001 -0.5293 -0.0156 -0.0001 -0.0042 0.0182 -0.4672 -0.0032 0.7070 -0.0220 -0.0013 0.0046 0.0192 0.0061 -0.0146 ( 62.41%) -0.7900* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0055 -0.0014 0.0142 -0.0185 148. (0.00770) BD*( 1) C 13 - O 16 ( 65.83%) 0.8113* C 13 s( 23.27%)p 3.29( 76.50%)d 0.01( 0.23%) 0.0000 0.4797 -0.0504 -0.0008 -0.6900 -0.0375 -0.5355 -0.0264 0.0004 0.0000 0.0416 0.0000 0.0000 0.0070 -0.0239 ( 34.17%) -0.5846* O 16 s( 30.36%)p 2.29( 69.56%)d 0.00( 0.08%) 0.0000 0.5509 -0.0076 -0.0028 0.6147 0.0059 0.5637 0.0030 -0.0004 0.0000 0.0198 0.0000 0.0000 -0.0086 -0.0180 149. (0.05296) BD*( 1) C 13 - N 18 ( 66.38%) 0.8148* C 13 s( 20.85%)p 3.79( 78.97%)d 0.01( 0.18%) -0.0002 -0.4562 0.0174 0.0000 -0.7203 -0.0163 0.5202 0.0089 -0.0007 0.0000 0.0357 -0.0001 0.0000 -0.0112 0.0201 ( 33.62%) -0.5798* N 18 s( 24.37%)p 3.10( 75.60%)d 0.00( 0.04%) 0.0000 -0.4936 -0.0003 -0.0003 0.7283 -0.0004 -0.4749 -0.0002 0.0006 0.0000 0.0152 0.0000 0.0000 -0.0063 0.0094 150. (0.00407) BD*( 1) O 16 - H 17 ( 23.37%) 0.4835* O 16 s( 21.29%)p 3.69( 78.63%)d 0.00( 0.07%) -0.0002 0.4611 -0.0169 0.0017 -0.7867 -0.0310 0.4076 -0.0148 0.0012 0.0000 -0.0216 0.0000 0.0000 -0.0075 -0.0144 ( 76.63%) -0.8754* H 17 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0014 0.0437 -0.0188 -0.0001 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 ======================================================================================== 13. BD ( 1) C 13 - H 14 35.2 85.7 34.6 91.7 3.5 -- -- -- 14. BD ( 1) C 13 - H 15 145.0 85.7 145.5 91.7 3.5 -- -- -- 15. BD ( 1) C 13 - O 16 90.0 220.2 90.0 217.7 2.5 90.0 42.4 2.2 16. BD ( 1) C 13 - N 18 90.0 326.3 90.0 324.3 2.0 -- -- -- 17. BD ( 1) O 16 - H 17 89.9 150.6 89.9 154.3 3.7 -- -- -- 24. LP ( 1) O 16 -- -- 90.7 272.0 -- -- -- -- 25. LP ( 2) O 16 -- -- 0.4 282.3 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 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) C 1 - H 2 /145. BD*( 1) C 9 - N 18 2.67 0.77 0.040 2. BD ( 1) C 1 - H 3 /141. BD*( 1) C 5 - N 18 2.59 0.77 0.040 3. BD ( 1) C 1 - H 4 /149. BD*( 1) C 13 - N 18 2.76 0.75 0.041 4. BD ( 1) C 1 - N 18 / 49. RY*( 2) C 5 0.86 1.58 0.033 4. BD ( 1) C 1 - N 18 / 71. RY*( 2) C 9 0.95 1.60 0.035 4. BD ( 1) C 1 - N 18 / 93. RY*( 2) C 13 1.05 1.68 0.038 4. BD ( 1) C 1 - N 18 /139. BD*( 1) C 5 - H 7 1.06 1.18 0.032 4. BD ( 1) C 1 - N 18 /141. BD*( 1) C 5 - N 18 0.66 0.97 0.023 4. BD ( 1) C 1 - N 18 /143. BD*( 1) C 9 - H 11 1.13 1.18 0.033 4. BD ( 1) C 1 - N 18 /145. BD*( 1) C 9 - N 18 0.68 0.97 0.023 4. BD ( 1) C 1 - N 18 /146. BD*( 1) C 13 - H 14 0.91 1.16 0.029 4. BD ( 1) C 1 - N 18 /149. BD*( 1) C 13 - N 18 0.55 0.95 0.021 5. BD ( 1) C 5 - H 6 /149. BD*( 1) C 13 - N 18 2.76 0.75 0.041 6. BD ( 1) C 5 - H 7 /137. BD*( 1) C 1 - N 18 2.59 0.77 0.040 7. BD ( 1) C 5 - H 8 /145. BD*( 1) C 9 - N 18 2.67 0.77 0.040 8. BD ( 1) C 5 - N 18 / 27. RY*( 2) C 1 0.86 1.58 0.033 8. BD ( 1) C 5 - N 18 / 71. RY*( 2) C 9 0.95 1.60 0.035 8. BD ( 1) C 5 - N 18 / 93. RY*( 2) C 13 1.04 1.68 0.037 8. BD ( 1) C 5 - N 18 /135. BD*( 1) C 1 - H 3 1.06 1.18 0.032 8. BD ( 1) C 5 - N 18 /137. BD*( 1) C 1 - N 18 0.66 0.97 0.023 8. BD ( 1) C 5 - N 18 /142. BD*( 1) C 9 - H 10 1.13 1.18 0.033 8. BD ( 1) C 5 - N 18 /145. BD*( 1) C 9 - N 18 0.68 0.97 0.023 8. BD ( 1) C 5 - N 18 /147. BD*( 1) C 13 - H 15 0.91 1.16 0.029 8. BD ( 1) C 5 - N 18 /149. BD*( 1) C 13 - N 18 0.55 0.95 0.021 9. BD ( 1) C 9 - H 10 /141. BD*( 1) C 5 - N 18 2.62 0.78 0.040 10. BD ( 1) C 9 - H 11 /137. BD*( 1) C 1 - N 18 2.62 0.78 0.040 11. BD ( 1) C 9 - H 12 /149. BD*( 1) C 13 - N 18 2.56 0.76 0.040 12. BD ( 1) C 9 - N 18 / 27. RY*( 2) C 1 1.03 1.59 0.036 12. BD ( 1) C 9 - N 18 / 49. RY*( 2) C 5 1.03 1.59 0.036 12. BD ( 1) C 9 - N 18 / 94. RY*( 3) C 13 0.95 1.81 0.037 12. BD ( 1) C 9 - N 18 /134. BD*( 1) C 1 - H 2 1.01 1.21 0.031 12. BD ( 1) C 9 - N 18 /137. BD*( 1) C 1 - N 18 0.69 0.97 0.023 12. BD ( 1) C 9 - N 18 /140. BD*( 1) C 5 - H 8 1.01 1.21 0.031 12. BD ( 1) C 9 - N 18 /141. BD*( 1) C 5 - N 18 0.69 0.97 0.023 12. BD ( 1) C 9 - N 18 /148. BD*( 1) C 13 - O 16 1.65 1.04 0.037 12. BD ( 1) C 9 - N 18 /149. BD*( 1) C 13 - N 18 0.53 0.95 0.020 13. BD ( 1) C 13 - H 14 /110. RY*( 1) O 16 0.94 1.58 0.034 13. BD ( 1) C 13 - H 14 /137. BD*( 1) C 1 - N 18 2.78 0.79 0.042 14. BD ( 1) C 13 - H 15 /110. RY*( 1) O 16 0.94 1.58 0.035 14. BD ( 1) C 13 - H 15 /141. BD*( 1) C 5 - N 18 2.78 0.79 0.042 15. BD ( 1) C 13 - O 16 /145. BD*( 1) C 9 - N 18 1.34 1.11 0.035 16. BD ( 1) C 13 - N 18 / 26. RY*( 1) C 1 1.23 1.55 0.039 16. BD ( 1) C 13 - N 18 / 48. RY*( 1) C 5 1.23 1.55 0.039 16. BD ( 1) C 13 - N 18 / 70. RY*( 1) C 9 1.34 1.59 0.041 16. BD ( 1) C 13 - N 18 /111. RY*( 2) O 16 0.51 2.03 0.029 16. BD ( 1) C 13 - N 18 /136. BD*( 1) C 1 - H 4 1.01 1.19 0.031 16. BD ( 1) C 13 - N 18 /137. BD*( 1) C 1 - N 18 0.62 0.97 0.022 16. BD ( 1) C 13 - N 18 /138. BD*( 1) C 5 - H 6 1.01 1.19 0.031 16. BD ( 1) C 13 - N 18 /141. BD*( 1) C 5 - N 18 0.62 0.97 0.022 16. BD ( 1) C 13 - N 18 /144. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 18 /145. BD*( 1) C 9 - N 18 0.57 0.97 0.021 16. BD ( 1) C 13 - N 18 /150. BD*( 1) O 16 - H 17 1.66 1.20 0.040 17. BD ( 1) O 16 - H 17 / 94. RY*( 3) C 13 0.96 1.79 0.037 17. BD ( 1) O 16 - H 17 /149. BD*( 1) C 13 - N 18 4.26 0.94 0.057 18. CR ( 1) C 1 / 36. RY*( 1) H 2 0.63 10.81 0.073 18. CR ( 1) C 1 / 40. RY*( 1) H 3 0.51 10.76 0.066 18. CR ( 1) C 1 / 44. RY*( 1) H 4 0.52 10.76 0.067 18. CR ( 1) C 1 /131. RY*( 8) N 18 0.53 11.12 0.069 19. CR ( 1) C 5 / 58. RY*( 1) H 6 0.52 10.76 0.067 19. CR ( 1) C 5 / 62. RY*( 1) H 7 0.51 10.76 0.066 19. CR ( 1) C 5 / 66. RY*( 1) H 8 0.63 10.81 0.073 19. CR ( 1) C 5 /131. RY*( 8) N 18 0.53 11.12 0.069 20. CR ( 1) C 9 / 80. RY*( 1) H 10 0.53 10.77 0.068 20. CR ( 1) C 9 / 84. RY*( 1) H 11 0.53 10.77 0.068 20. CR ( 1) C 9 / 88. RY*( 1) H 12 0.54 10.76 0.068 20. CR ( 1) C 9 /124. RY*( 1) N 18 0.66 11.34 0.077 21. CR ( 1) C 13 /132. RY*( 9) N 18 0.62 11.31 0.075 21. CR ( 1) C 13 /148. BD*( 1) C 13 - O 16 0.59 10.49 0.070 22. CR ( 1) O 16 / 92. RY*( 1) C 13 0.99 20.04 0.126 22. CR ( 1) O 16 / 94. RY*( 3) C 13 0.90 20.05 0.120 22. CR ( 1) O 16 / 97. RY*( 6) C 13 0.59 20.03 0.097 23. CR ( 1) N 18 / 28. RY*( 3) C 1 0.81 15.34 0.100 23. CR ( 1) N 18 / 50. RY*( 3) C 5 0.81 15.34 0.100 23. CR ( 1) N 18 / 72. RY*( 3) C 9 0.74 15.42 0.095 23. CR ( 1) N 18 / 92. RY*( 1) C 13 0.59 15.36 0.085 24. LP ( 1) O 16 / 92. RY*( 1) C 13 2.14 1.66 0.054 24. LP ( 1) O 16 / 97. RY*( 6) C 13 0.71 1.66 0.031 24. LP ( 1) O 16 /121. RY*( 2) H 17 1.03 3.00 0.050 24. LP ( 1) O 16 /146. BD*( 1) C 13 - H 14 1.26 1.04 0.032 24. LP ( 1) O 16 /147. BD*( 1) C 13 - H 15 1.17 1.04 0.031 24. LP ( 1) O 16 /149. BD*( 1) C 13 - N 18 3.71 0.82 0.050 25. LP ( 2) O 16 / 95. RY*( 4) C 13 1.42 2.64 0.055 25. LP ( 2) O 16 /120. RY*( 1) H 17 1.73 2.61 0.061 25. LP ( 2) O 16 /146. BD*( 1) C 13 - H 14 7.12 0.75 0.065 25. LP ( 2) O 16 /147. BD*( 1) C 13 - H 15 7.27 0.75 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) C 1 - H 2 1.99082 -0.69884 145(v) 2. BD ( 1) C 1 - H 3 1.99105 -0.70266 141(v) 3. BD ( 1) C 1 - H 4 1.99029 -0.70300 149(v) 4. BD ( 1) C 1 - N 18 1.98417 -0.89828 143(v),139(v),93(v),71(v) 146(v),49(v),145(g),141(g) 149(g) 5. BD ( 1) C 5 - H 6 1.99029 -0.70300 149(v) 6. BD ( 1) C 5 - H 7 1.99105 -0.70267 137(v) 7. BD ( 1) C 5 - H 8 1.99082 -0.69885 145(v) 8. BD ( 1) C 5 - N 18 1.98417 -0.89829 142(v),135(v),93(v),71(v) 147(v),27(v),145(g),137(g) 149(g) 9. BD ( 1) C 9 - H 10 1.99101 -0.71052 141(v) 10. BD ( 1) C 9 - H 11 1.99101 -0.71052 137(v) 11. BD ( 1) C 9 - H 12 1.99042 -0.70907 149(v) 12. BD ( 1) C 9 - N 18 1.98421 -0.90671 148(v),27(v),49(v),134(v) 140(v),94(v),137(g),141(g) 149(g) 13. BD ( 1) C 13 - H 14 1.98965 -0.72294 137(v),110(v) 14. BD ( 1) C 13 - H 15 1.98965 -0.72289 141(v),110(v) 15. BD ( 1) C 13 - O 16 1.99651 -1.04278 145(v) 16. BD ( 1) C 13 - N 18 1.98121 -0.90130 150(v),70(v),26(v),48(v) 144(v),136(v),138(v),137(g) 141(g),145(g),111(v) 17. BD ( 1) O 16 - H 17 1.98019 -0.89206 149(v),94(v) 18. CR ( 1) C 1 1.99946 -10.28082 36(v),131(v),44(v),40(v) 19. CR ( 1) C 5 1.99946 -10.28082 66(v),131(v),58(v),62(v) 20. CR ( 1) C 9 1.99946 -10.28966 124(v),88(v),80(v),84(v) 21. CR ( 1) C 13 1.99938 -10.35785 132(v),148(g) 22. CR ( 1) O 16 1.99980 -19.15539 92(v),94(v),97(v) 23. CR ( 1) N 18 1.99949 -14.47251 50(v),28(v),72(v),92(v) 24. LP ( 1) O 16 1.96293 -0.77624 149(v),92(v),146(v),147(v) 121(v),97(v) 25. LP ( 2) O 16 1.95482 -0.48241 147(v),146(v),120(v),95(v) 26. RY*( 1) C 1 0.00354 0.64775 27. RY*( 2) C 1 0.00306 0.68404 28. RY*( 3) C 1 0.00166 0.87102 29. RY*( 4) C 1 0.00030 0.94599 30. RY*( 5) C 1 0.00005 2.02646 31. RY*( 6) C 1 0.00002 2.35061 32. RY*( 7) C 1 0.00001 1.98397 33. RY*( 8) C 1 0.00001 1.95984 34. RY*( 9) C 1 0.00001 2.15370 35. RY*( 10) C 1 0.00000 3.66810 36. RY*( 1) H 2 0.00091 0.52723 37. RY*( 2) H 2 0.00007 2.20922 38. RY*( 3) H 2 0.00005 2.18705 39. RY*( 4) H 2 0.00001 2.74671 40. RY*( 1) H 3 0.00050 0.48097 41. RY*( 2) H 3 0.00006 2.17946 42. RY*( 3) H 3 0.00005 2.16551 43. RY*( 4) H 3 0.00000 2.78215 44. RY*( 1) H 4 0.00050 0.47912 45. RY*( 2) H 4 0.00005 2.18092 46. RY*( 3) H 4 0.00005 2.16234 47. RY*( 4) H 4 0.00000 2.78458 48. RY*( 1) C 5 0.00354 0.64764 49. RY*( 2) C 5 0.00306 0.68405 50. RY*( 3) C 5 0.00166 0.87088 51. RY*( 4) C 5 0.00030 0.94625 52. RY*( 5) C 5 0.00005 2.02621 53. RY*( 6) C 5 0.00002 2.35027 54. RY*( 7) C 5 0.00001 1.98354 55. RY*( 8) C 5 0.00001 1.96071 56. RY*( 9) C 5 0.00001 2.15362 57. RY*( 10) C 5 0.00000 3.66818 58. RY*( 1) H 6 0.00050 0.47912 59. RY*( 2) H 6 0.00005 2.18094 60. RY*( 3) H 6 0.00005 2.16234 61. RY*( 4) H 6 0.00000 2.78454 62. RY*( 1) H 7 0.00050 0.48095 63. RY*( 2) H 7 0.00006 2.17943 64. RY*( 3) H 7 0.00005 2.16548 65. RY*( 4) H 7 0.00000 2.78215 66. RY*( 1) H 8 0.00091 0.52730 67. RY*( 2) H 8 0.00007 2.20912 68. RY*( 3) H 8 0.00005 2.18705 69. RY*( 4) H 8 0.00001 2.74664 70. RY*( 1) C 9 0.00302 0.68850 71. RY*( 2) C 9 0.00298 0.70360 72. RY*( 3) C 9 0.00110 0.94850 73. RY*( 4) C 9 0.00027 0.81950 74. RY*( 5) C 9 0.00003 1.91104 75. RY*( 6) C 9 0.00001 1.83382 76. RY*( 7) C 9 0.00001 2.18379 77. RY*( 8) C 9 0.00002 2.13166 78. RY*( 9) C 9 0.00001 2.14015 79. RY*( 10) C 9 0.00000 3.85974 80. RY*( 1) H 10 0.00061 0.47657 81. RY*( 2) H 10 0.00005 2.17079 82. RY*( 3) H 10 0.00005 2.16919 83. RY*( 4) H 10 0.00000 2.76628 84. RY*( 1) H 11 0.00061 0.47655 85. RY*( 2) H 11 0.00005 2.17076 86. RY*( 3) H 11 0.00005 2.16919 87. RY*( 4) H 11 0.00000 2.76629 88. RY*( 1) H 12 0.00050 0.47093 89. RY*( 2) H 12 0.00005 2.16951 90. RY*( 3) H 12 0.00006 2.17362 91. RY*( 4) H 12 0.00000 2.77665 92. RY*( 1) C 13 0.00465 0.88745 93. RY*( 2) C 13 0.00339 0.78102 94. RY*( 3) C 13 0.00288 0.89905 95. RY*( 4) C 13 0.00201 2.15936 96. RY*( 5) C 13 0.00090 1.76866 97. RY*( 6) C 13 0.00044 0.87961 98. RY*( 7) C 13 0.00017 2.30170 99. RY*( 8) C 13 0.00002 1.99047 100. RY*( 9) C 13 0.00001 1.85422 101. RY*( 10) C 13 0.00000 3.52894 102. RY*( 1) H 14 0.00149 0.48428 103. RY*( 2) H 14 0.00007 2.16128 104. RY*( 3) H 14 0.00004 2.21268 105. RY*( 4) H 14 0.00001 2.79651 106. RY*( 1) H 15 0.00149 0.48437 107. RY*( 2) H 15 0.00007 2.16131 108. RY*( 3) H 15 0.00004 2.21267 109. RY*( 4) H 15 0.00001 2.79655 110. RY*( 1) O 16 0.00235 0.86030 111. RY*( 2) O 16 0.00117 1.12459 112. RY*( 3) O 16 0.00014 1.25998 113. RY*( 4) O 16 0.00005 1.23495 114. RY*( 5) O 16 0.00003 1.77829 115. RY*( 6) O 16 0.00002 1.96455 116. RY*( 7) O 16 0.00000 1.88755 117. RY*( 8) O 16 0.00000 3.48073 118. RY*( 9) O 16 0.00000 2.53660 119. RY*( 10) O 16 0.00001 2.01979 120. RY*( 1) H 17 0.00095 2.12764 121. RY*( 2) H 17 0.00071 2.22405 122. RY*( 3) H 17 0.00050 0.68842 123. RY*( 4) H 17 0.00001 2.64972 124. RY*( 1) N 18 0.00123 1.05316 125. RY*( 2) N 18 0.00091 1.49917 126. RY*( 3) N 18 0.00073 1.67543 127. RY*( 4) N 18 0.00067 1.81681 128. RY*( 5) N 18 0.00058 2.15291 129. RY*( 6) N 18 0.00058 2.12357 130. RY*( 7) N 18 0.00035 1.75046 131. RY*( 8) N 18 0.00034 0.84247 132. RY*( 9) N 18 0.00027 0.94907 133. RY*( 10) N 18 0.00001 3.85681 134. BD*( 1) C 1 - H 2 0.00591 0.30196 135. BD*( 1) C 1 - H 3 0.00471 0.28290 136. BD*( 1) C 1 - H 4 0.00450 0.28535 137. BD*( 1) C 1 - N 18 0.01958 0.06683 138. BD*( 1) C 5 - H 6 0.00450 0.28535 139. BD*( 1) C 5 - H 7 0.00471 0.28288 140. BD*( 1) C 5 - H 8 0.00591 0.30194 141. BD*( 1) C 5 - N 18 0.01958 0.06684 142. BD*( 1) C 9 - H 10 0.00510 0.27754 143. BD*( 1) C 9 - H 11 0.00510 0.27753 144. BD*( 1) C 9 - H 12 0.00436 0.28117 145. BD*( 1) C 9 - N 18 0.01577 0.06816 146. BD*( 1) C 13 - H 14 0.02674 0.26513 147. BD*( 1) C 13 - H 15 0.02678 0.26516 148. BD*( 1) C 13 - O 16 0.00770 0.13407 149. BD*( 1) C 13 - N 18 0.05296 0.04688 150. BD*( 1) O 16 - H 17 0.00407 0.29627 ------------------------------- Total Lewis 49.72132 ( 99.4426%) Valence non-Lewis 0.21800 ( 0.4360%) Rydberg non-Lewis 0.06068 ( 0.1214%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-19-1\SP\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\17 -Oct-2013\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\[N(C H3)3(CH2OH)]+ energy\\1,1\C,0,0.4149,-0.875504,-1.23427\H,0,-0.470797, -1.506876,-1.233152\H,0,0.419272,-0.233746,-2.115891\H,0,1.321668,-1.4 79343,-1.206246\C,0,0.414859,-0.872496,1.236483\H,0,1.321527,-1.476547 ,1.20985\H,0,0.419417,-0.228604,2.116545\H,0,-0.47094,-1.503724,1.2369 46\C,0,1.574898,0.922187,-0.001061\H,0,1.544609,1.544029,-0.896388\H,0 ,1.54447,1.546356,0.892641\H,0,2.482945,0.319563,-0.000201\C,0,-0.8796 86,0.841638,-0.001051\H,0,-0.832694,1.471898,0.89631\H,0,-0.832338,1.4 69959,-0.89976\O,0,-1.939152,-0.053037,-0.00034\H,0,-2.782423,0.421336 ,0.001085\N,0,0.385525,-0.002136,0.000054\\Version=ES64L-G09RevD.01\St ate=1-A\HF=-289.3932001\RMSD=3.554e-09\Dipole=0.3217109,0.5317588,0.00 09\Quadrupole=3.1901097,-1.2352777,-1.9548321,-2.384801,-0.0058051,0.0 005303\PG=C01 [X(C4H12N1O1)]\\@ HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 1 minutes 5.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 17 15:33:03 2013.