Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63995/Gau-11521.inp -scrdir=/home/scan-user-1/run/63995/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 11522. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729254.cx1b/rwf ---------------------------------------------------- # rb3lyp/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=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ----------------- N(CH3)3(CH2OH) MO ----------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: N -2.56131 -1.45774 0.15502 C -2.0563 -0.74571 1.38984 H -2.40291 0.2849 1.36163 H -2.44557 -1.26211 2.26699 H -0.96622 -0.77704 1.3899 C -4.07357 -1.45864 0.15433 H -4.41997 -0.42804 0.12504 H -4.42168 -1.99872 -0.72679 H -4.41678 -1.95851 1.05981 C -2.0504 -2.87454 0.13903 H -2.42036 -3.37883 -0.75426 H -0.96003 -2.86167 0.14091 H -2.41563 -3.38575 1.02954 C -2.05083 -0.74803 -1.08944 H -0.95534 -0.80403 -1.05093 H -2.42292 -1.32206 -1.94778 O -2.54668 0.54535 -1.02544 H -2.25482 1.05824 -1.79209 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.561309 -1.457742 0.155015 2 6 0 -2.056304 -0.745708 1.389843 3 1 0 -2.402905 0.284899 1.361635 4 1 0 -2.445571 -1.262110 2.266992 5 1 0 -0.966225 -0.777040 1.389897 6 6 0 -4.073572 -1.458637 0.154325 7 1 0 -4.419972 -0.428043 0.125036 8 1 0 -4.421683 -1.998719 -0.726787 9 1 0 -4.416782 -1.958514 1.059810 10 6 0 -2.050395 -2.874542 0.139027 11 1 0 -2.420361 -3.378830 -0.754258 12 1 0 -0.960028 -2.861667 0.140906 13 1 0 -2.415627 -3.385751 1.029542 14 6 0 -2.050828 -0.748029 -1.089438 15 1 0 -0.955344 -0.804025 -1.050935 16 1 0 -2.422920 -1.322061 -1.947780 17 8 0 -2.546683 0.545352 -1.025444 18 1 0 -2.254823 1.058242 -1.792094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512224 0.000000 3 H 2.125516 1.087694 0.000000 4 H 2.124174 1.089766 1.792967 0.000000 5 H 2.128987 1.090530 1.786775 1.786912 0.000000 6 C 1.512263 2.470656 2.699748 2.674391 3.412744 7 H 2.125042 2.699550 2.471036 3.030165 3.694596 8 H 2.128666 3.412502 3.694844 3.662010 4.232380 9 H 2.124195 2.674261 3.029802 2.414112 3.662129 10 C 1.506190 2.469111 3.406038 2.698951 2.672006 11 H 2.130076 3.415119 4.230865 3.689050 3.671679 12 H 2.129625 2.690529 3.670551 3.047238 2.430162 13 H 2.122084 2.688634 3.685664 2.458054 3.005993 14 C 1.520838 2.479288 2.683031 3.418439 2.706346 15 H 2.112057 2.678229 3.016899 3.665959 2.441005 16 H 2.111707 3.406804 3.678987 4.215259 3.682268 17 O 2.325099 2.782250 2.405546 3.757297 3.174971 18 H 3.196145 3.663109 3.250537 4.679380 3.892790 6 7 8 9 10 6 C 0.000000 7 H 1.087647 0.000000 8 H 1.090517 1.786792 0.000000 9 H 1.089758 1.793364 1.787056 0.000000 10 C 2.469466 3.405942 2.672022 2.699395 0.000000 11 H 2.691797 3.671341 2.431204 3.048580 1.090476 12 H 3.415088 4.230128 3.671596 3.689067 1.090445 13 H 2.688597 3.685589 3.005463 2.458158 1.089838 14 C 2.478589 2.681452 2.704939 3.417936 2.455847 15 H 3.406539 3.678031 3.680743 4.215405 2.627201 16 H 2.676219 3.013976 2.437979 3.664172 2.627496 17 O 2.781945 2.404228 3.174448 3.756980 3.646638 18 H 3.664843 3.251507 3.895532 4.680624 4.386092 11 12 13 14 15 11 H 0.000000 12 H 1.789231 0.000000 13 H 1.783820 1.784126 0.000000 14 C 2.677689 2.677883 3.403048 0.000000 15 H 2.977232 2.377897 3.622998 1.097589 0.000000 16 H 2.377983 2.978766 3.622612 1.097595 1.796238 17 O 3.935570 3.935178 4.437760 1.386652 2.086583 18 H 4.559837 4.558362 5.266551 1.948834 2.388724 16 17 18 16 H 0.000000 17 O 2.086445 0.000000 18 H 2.391305 0.967466 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 7 0 -0.385567 -0.002180 0.000027 2 6 0 -0.415033 -0.883694 -1.228340 3 1 0 0.471422 -1.513978 -1.223842 4 1 0 -1.321131 -1.488240 -1.195154 5 1 0 -0.421207 -0.248019 -2.114418 6 6 0 -0.414482 -0.864162 1.242238 7 1 0 0.472530 -1.493575 1.247110 8 1 0 -0.420503 -0.214133 2.117826 9 1 0 -1.320448 -1.469350 1.218884 10 6 0 -1.574907 0.921956 -0.007346 11 1 0 -1.544473 1.552264 0.881993 12 1 0 -1.544360 1.537135 -0.907174 13 1 0 -2.483117 0.319567 -0.001985 14 6 0 0.879629 0.841733 -0.006202 15 1 0 0.832431 1.464617 -0.908693 16 1 0 0.832317 1.477163 0.887501 17 8 0 1.938976 -0.052998 0.000279 18 1 0 2.782459 0.420795 -0.006571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734829 2.7361739 2.7259354 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0320371151 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=66092552. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393199914 A.U. after 13 cycles Convg = 0.3452D-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 -- -19.34189 -14.64137 -10.46951 -10.41281 -10.40387 Alpha occ. eigenvalues -- -10.40386 -1.23887 -1.17385 -0.92220 -0.91705 Alpha occ. eigenvalues -- -0.90693 -0.79691 -0.73185 -0.69966 -0.69920 Alpha occ. eigenvalues -- -0.66105 -0.63919 -0.60273 -0.58961 -0.58421 Alpha occ. eigenvalues -- -0.57462 -0.57120 -0.57102 -0.54091 -0.46628 Alpha virt. eigenvalues -- -0.11993 -0.09179 -0.06443 -0.06433 -0.05989 Alpha virt. eigenvalues -- -0.04476 -0.02453 -0.01984 -0.01404 -0.00497 Alpha virt. eigenvalues -- -0.00461 0.00335 0.01531 0.02203 0.04011 Alpha virt. eigenvalues -- 0.05272 0.06478 0.29045 0.29934 0.30280 Alpha virt. eigenvalues -- 0.32441 0.33193 0.37568 0.42037 0.42697 Alpha virt. eigenvalues -- 0.47073 0.52046 0.55410 0.55675 0.57981 Alpha virt. eigenvalues -- 0.62194 0.62453 0.63977 0.67188 0.67419 Alpha virt. eigenvalues -- 0.69168 0.70029 0.71263 0.72175 0.72900 Alpha virt. eigenvalues -- 0.73566 0.74561 0.75320 0.78065 0.78480 Alpha virt. eigenvalues -- 0.84836 0.89320 1.00389 1.04517 1.13616 Alpha virt. eigenvalues -- 1.16082 1.24961 1.27996 1.29350 1.31145 Alpha virt. eigenvalues -- 1.31247 1.41963 1.45002 1.56044 1.62161 Alpha virt. eigenvalues -- 1.62403 1.63671 1.64540 1.65725 1.67056 Alpha virt. eigenvalues -- 1.68244 1.70876 1.76668 1.79023 1.82901 Alpha virt. eigenvalues -- 1.82932 1.84634 1.86852 1.86988 1.88234 Alpha virt. eigenvalues -- 1.91250 1.91987 1.92640 1.92943 1.93527 Alpha virt. eigenvalues -- 1.97069 2.09943 2.11724 2.15820 2.21494 Alpha virt. eigenvalues -- 2.23433 2.23957 2.35183 2.37444 2.40707 Alpha virt. eigenvalues -- 2.43398 2.45109 2.46858 2.46955 2.47485 Alpha virt. eigenvalues -- 2.49901 2.50752 2.54047 2.63360 2.67344 Alpha virt. eigenvalues -- 2.68968 2.70139 2.71346 2.74379 2.74618 Alpha virt. eigenvalues -- 2.75407 2.83453 2.98223 3.04613 3.05600 Alpha virt. eigenvalues -- 3.07431 3.21435 3.22078 3.23073 3.24387 Alpha virt. eigenvalues -- 3.24904 3.28046 3.31202 3.32478 3.83880 Alpha virt. eigenvalues -- 4.00493 4.32691 4.33578 4.34324 4.34541 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.34189 -14.64137 -10.46951 -10.41281 -10.40387 1 1 N 1S -0.00003 0.99271 -0.00005 -0.00003 -0.00001 2 2S -0.00006 0.03469 0.00013 0.00026 0.00011 3 2PX 0.00003 -0.00004 0.00005 -0.00001 0.00000 4 2PY -0.00007 0.00004 -0.00001 0.00001 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 6 3S 0.00110 0.00355 0.00130 0.00052 0.00018 7 3PX 0.00003 0.00003 0.00074 -0.00046 -0.00004 8 3PY 0.00055 -0.00014 0.00084 0.00036 -0.00017 9 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00058 10 4XX -0.00013 -0.00837 -0.00024 -0.00024 0.00001 11 4YY -0.00005 -0.00837 -0.00011 -0.00014 -0.00005 12 4ZZ -0.00003 -0.00836 -0.00005 0.00003 -0.00010 13 4XY 0.00003 0.00000 -0.00019 0.00025 -0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00034 16 2 C 1S 0.00000 0.00000 -0.00017 -0.00061 0.87044 17 2S -0.00002 -0.00002 -0.00047 -0.00044 0.04393 18 2PX 0.00006 0.00000 -0.00012 0.00010 -0.00004 19 2PY 0.00003 0.00016 -0.00010 -0.00009 0.00047 20 2PZ 0.00003 0.00021 0.00001 0.00000 0.00068 21 3S 0.00031 -0.00027 0.00182 0.00158 -0.01457 22 3PX 0.00001 -0.00003 0.00125 -0.00106 -0.00002 23 3PY -0.00036 -0.00005 0.00101 0.00101 -0.00038 24 3PZ 0.00003 -0.00008 0.00019 0.00016 -0.00149 25 4XX 0.00006 0.00001 -0.00010 -0.00011 -0.00766 26 4YY 0.00001 0.00011 -0.00009 -0.00005 -0.00770 27 4ZZ 0.00002 0.00018 -0.00012 -0.00011 -0.00783 28 4XY 0.00001 0.00000 0.00008 -0.00007 0.00000 29 4XZ 0.00000 0.00000 0.00006 -0.00005 0.00000 30 4YZ -0.00002 0.00014 0.00006 0.00006 -0.00007 31 3 H 1S 0.00009 -0.00002 -0.00016 0.00004 0.00003 32 2S -0.00059 0.00000 -0.00043 0.00064 0.00240 33 3PX 0.00001 0.00001 -0.00005 -0.00002 0.00011 34 3PY -0.00006 -0.00004 -0.00006 0.00001 -0.00007 35 3PZ -0.00003 -0.00004 0.00001 0.00000 0.00009 36 4 H 1S -0.00005 -0.00002 0.00006 -0.00014 0.00001 37 2S -0.00014 -0.00004 0.00065 -0.00041 0.00238 38 3PX -0.00003 -0.00001 0.00002 0.00006 -0.00013 39 3PY 0.00000 -0.00004 0.00001 -0.00007 -0.00008 40 3PZ 0.00001 -0.00004 -0.00001 0.00000 0.00009 41 5 H 1S -0.00001 -0.00001 -0.00018 -0.00016 -0.00008 42 2S 0.00017 -0.00004 -0.00048 -0.00047 0.00192 43 3PX 0.00002 0.00000 -0.00008 0.00007 0.00000 44 3PY 0.00002 -0.00002 -0.00005 -0.00004 0.00015 45 3PZ 0.00002 -0.00005 -0.00003 -0.00002 -0.00009 46 6 C 1S 0.00000 0.00000 -0.00017 -0.00061 -0.47800 47 2S -0.00002 -0.00002 -0.00047 -0.00044 -0.02436 48 2PX 0.00006 0.00000 -0.00012 0.00010 0.00003 49 2PY 0.00003 0.00015 -0.00010 -0.00009 -0.00020 50 2PZ -0.00003 -0.00021 -0.00001 0.00000 0.00044 51 3S 0.00031 -0.00027 0.00182 0.00158 0.00894 52 3PX 0.00001 -0.00003 0.00125 -0.00106 0.00000 53 3PY -0.00036 -0.00005 0.00101 0.00100 -0.00027 54 3PZ -0.00002 0.00008 -0.00021 -0.00017 -0.00156 55 4XX 0.00006 0.00001 -0.00010 -0.00011 0.00412 56 4YY 0.00001 0.00010 -0.00010 -0.00005 0.00414 57 4ZZ 0.00002 0.00019 -0.00012 -0.00011 0.00431 58 4XY 0.00001 0.00000 0.00008 -0.00007 0.00000 59 4XZ 0.00000 0.00000 -0.00006 0.00005 0.00000 60 4YZ 0.00002 -0.00014 -0.00006 -0.00006 -0.00002 61 7 H 1S 0.00009 -0.00002 -0.00016 0.00004 -0.00010 62 2S -0.00059 0.00000 -0.00043 0.00064 -0.00163 63 3PX 0.00001 0.00001 -0.00005 -0.00002 -0.00005 64 3PY -0.00006 -0.00003 -0.00006 0.00001 0.00006 65 3PZ 0.00003 0.00004 -0.00001 0.00000 0.00009 66 8 H 1S -0.00001 -0.00001 -0.00018 -0.00016 0.00008 67 2S 0.00017 -0.00004 -0.00049 -0.00046 -0.00070 68 3PX 0.00002 0.00000 -0.00008 0.00007 0.00000 69 3PY 0.00002 -0.00002 -0.00005 -0.00004 -0.00009 70 3PZ -0.00002 0.00005 0.00003 0.00002 -0.00006 71 9 H 1S -0.00005 -0.00002 0.00006 -0.00014 -0.00010 72 2S -0.00014 -0.00004 0.00065 -0.00041 -0.00160 73 3PX -0.00003 -0.00001 0.00002 0.00006 0.00006 74 3PY 0.00000 -0.00004 0.00001 -0.00007 0.00007 75 3PZ -0.00001 0.00004 0.00001 0.00000 0.00009 76 10 C 1S 0.00000 -0.00001 -0.00015 0.99299 0.00018 77 2S 0.00004 -0.00003 -0.00036 0.04992 -0.00015 78 2PX -0.00003 0.00022 -0.00012 0.00072 0.00000 79 2PY 0.00004 -0.00017 -0.00006 -0.00051 0.00003 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00015 81 3S -0.00046 -0.00008 0.00131 -0.01586 0.00063 82 3PX -0.00028 -0.00001 0.00103 -0.00114 0.00006 83 3PY -0.00007 0.00002 0.00068 0.00073 -0.00036 84 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00153 85 4XX -0.00004 0.00018 0.00001 -0.00891 -0.00005 86 4YY 0.00002 0.00011 -0.00013 -0.00886 -0.00003 87 4ZZ -0.00001 0.00001 -0.00014 -0.00880 -0.00004 88 4XY 0.00000 -0.00015 0.00004 0.00009 -0.00002 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00011 91 11 H 1S 0.00004 -0.00003 -0.00011 -0.00005 0.00012 92 2S 0.00006 -0.00004 -0.00048 0.00249 0.00071 93 3PX 0.00001 -0.00004 -0.00007 0.00007 -0.00001 94 3PY 0.00000 0.00004 -0.00003 0.00007 -0.00004 95 3PZ -0.00001 0.00001 0.00002 0.00016 0.00001 96 12 H 1S 0.00004 -0.00003 -0.00011 -0.00005 -0.00016 97 2S 0.00006 -0.00004 -0.00049 0.00249 -0.00066 98 3PX 0.00001 -0.00004 -0.00007 0.00007 0.00001 99 3PY 0.00000 0.00004 -0.00003 0.00007 0.00006 100 3PZ 0.00001 -0.00001 -0.00002 -0.00016 0.00004 101 13 H 1S -0.00001 -0.00003 0.00005 -0.00006 -0.00006 102 2S -0.00004 -0.00004 0.00052 0.00240 -0.00016 103 3PX 0.00001 -0.00005 0.00002 -0.00010 -0.00001 104 3PY 0.00000 0.00002 0.00000 -0.00015 0.00002 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 106 14 C 1S 0.00000 -0.00001 0.99312 0.00000 -0.00001 107 2S 0.00031 -0.00009 0.04925 -0.00035 -0.00018 108 2PX 0.00026 -0.00020 -0.00022 0.00006 0.00001 109 2PY -0.00023 -0.00015 -0.00099 -0.00004 0.00003 110 2PZ 0.00000 0.00000 0.00001 0.00000 0.00017 111 3S -0.00209 0.00013 -0.01607 0.00112 0.00075 112 3PX -0.00034 0.00003 0.00159 -0.00162 -0.00005 113 3PY 0.00099 -0.00011 0.00127 0.00092 -0.00041 114 3PZ -0.00001 0.00000 -0.00001 -0.00001 -0.00174 115 4XX 0.00006 0.00019 -0.00862 0.00000 -0.00004 116 4YY 0.00009 0.00010 -0.00860 -0.00017 -0.00003 117 4ZZ 0.00002 -0.00001 -0.00861 -0.00014 -0.00005 118 4XY -0.00011 0.00014 -0.00021 0.00002 0.00002 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00008 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00009 121 15 H 1S 0.00004 -0.00003 0.00004 -0.00014 -0.00019 122 2S 0.00000 -0.00004 0.00251 -0.00038 -0.00076 123 3PX -0.00004 0.00004 -0.00008 0.00008 -0.00001 124 3PY 0.00001 0.00004 -0.00001 -0.00006 0.00007 125 3PZ -0.00004 -0.00001 -0.00011 -0.00002 0.00004 126 16 H 1S 0.00004 -0.00003 0.00004 -0.00014 0.00015 127 2S 0.00000 -0.00005 0.00252 -0.00038 0.00077 128 3PX -0.00004 0.00004 -0.00008 0.00009 0.00001 129 3PY 0.00001 0.00004 -0.00001 -0.00006 -0.00004 130 3PZ 0.00004 0.00001 0.00011 0.00002 0.00000 131 17 O 1S 0.99275 0.00001 -0.00014 -0.00004 0.00001 132 2S 0.02596 0.00007 -0.00032 -0.00021 0.00004 133 2PX 0.00018 -0.00001 0.00009 0.00001 0.00002 134 2PY 0.00106 0.00000 -0.00011 -0.00005 0.00001 135 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 136 3S 0.01190 -0.00029 0.00278 0.00125 -0.00036 137 3PX -0.00053 0.00016 -0.00043 -0.00030 0.00002 138 3PY 0.00005 -0.00003 -0.00004 0.00043 -0.00008 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 140 4XX -0.00806 -0.00006 -0.00054 -0.00008 0.00001 141 4YY -0.00809 0.00003 -0.00048 -0.00009 0.00002 142 4ZZ -0.00806 0.00004 -0.00006 -0.00013 0.00001 143 4XY 0.00006 -0.00001 0.00038 -0.00003 -0.00001 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 146 18 H 1S 0.00041 0.00002 0.00001 -0.00010 0.00005 147 2S -0.00117 0.00000 0.00024 0.00019 0.00002 148 3PX 0.00013 -0.00002 -0.00013 -0.00001 -0.00001 149 3PY 0.00001 -0.00001 0.00005 0.00000 -0.00001 150 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -10.40386 -1.23887 -1.17385 -0.92220 -0.91705 1 1 N 1S -0.00004 -0.08808 -0.16302 0.00552 0.00002 2 2S 0.00037 0.17678 0.33741 -0.01237 -0.00004 3 2PX 0.00000 0.02656 -0.02171 -0.07970 -0.00092 4 2PY -0.00001 0.00738 -0.00005 0.22425 -0.00277 5 2PZ 0.00001 -0.00005 0.00001 -0.00227 -0.24011 6 3S 0.00061 0.21233 0.38127 -0.01625 -0.00005 7 3PX -0.00015 0.01631 -0.01200 -0.03784 -0.00045 8 3PY -0.00056 0.01231 -0.00199 0.11335 -0.00143 9 3PZ 0.00017 -0.00008 0.00003 -0.00115 -0.12460 10 4XX 0.00003 0.00155 -0.00685 0.01039 -0.00003 11 4YY -0.00016 -0.00277 -0.00375 0.00132 0.00018 12 4ZZ -0.00036 -0.00415 -0.00347 -0.01108 -0.00014 13 4XY -0.00002 0.00244 -0.00157 -0.00547 -0.00004 14 4XZ 0.00000 -0.00001 0.00002 0.00004 0.00029 15 4YZ 0.00010 -0.00001 0.00000 -0.00009 0.01331 16 2 C 1S 0.47786 -0.02529 -0.05240 0.08815 -0.13685 17 2S 0.02368 0.04594 0.09972 -0.17302 0.26858 18 2PX -0.00001 0.00474 -0.00262 -0.01426 -0.00048 19 2PY 0.00035 0.01921 0.03864 0.01387 0.03707 20 2PZ 0.00025 0.02626 0.05323 -0.03568 0.00600 21 3S -0.00626 0.01490 0.03084 -0.14412 0.22654 22 3PX -0.00003 0.00046 -0.00146 -0.00115 -0.00098 23 3PY -0.00105 -0.00024 -0.00351 0.00192 0.00481 24 3PZ 0.00057 -0.00050 -0.00361 -0.00401 0.00009 25 4XX -0.00436 -0.00225 -0.00658 0.00489 -0.00807 26 4YY -0.00440 -0.00014 -0.00010 0.00695 -0.00368 27 4ZZ -0.00427 0.00278 0.00526 -0.00032 -0.00657 28 4XY 0.00001 0.00069 -0.00013 -0.00097 0.00022 29 4XZ 0.00000 0.00074 -0.00025 -0.00142 0.00009 30 4YZ -0.00006 0.00493 0.00931 -0.00127 0.00351 31 3 H 1S -0.00014 0.01193 0.01905 -0.06597 0.08152 32 2S 0.00074 0.00193 0.00161 -0.01689 0.01557 33 3PX 0.00008 -0.00066 -0.00264 0.00508 -0.00683 34 3PY 0.00000 0.00131 0.00179 -0.00320 0.00517 35 3PZ -0.00004 0.00052 0.00035 -0.00046 -0.00043 36 4 H 1S -0.00017 0.00847 0.02223 -0.05732 0.08300 37 2S 0.00076 0.00169 0.00274 -0.01345 0.01769 38 3PX -0.00010 0.00102 0.00244 -0.00507 0.00686 39 3PY 0.00000 0.00088 0.00211 -0.00261 0.00518 40 3PZ -0.00003 0.00032 0.00051 -0.00042 -0.00053 41 5 H 1S 0.00002 0.00937 0.02147 -0.04304 0.09830 42 2S 0.00171 0.00231 0.00332 -0.00612 0.02622 43 3PX 0.00001 0.00012 -0.00002 -0.00040 0.00006 44 3PY 0.00006 -0.00065 -0.00115 0.00318 -0.00494 45 3PZ -0.00004 0.00141 0.00297 -0.00412 0.00769 46 6 C 1S 0.87037 -0.02530 -0.05240 0.08871 0.13613 47 2S 0.04356 0.04594 0.09972 -0.17411 -0.26719 48 2PX -0.00003 0.00473 -0.00263 -0.01426 0.00014 49 2PY 0.00054 0.01880 0.03780 0.01425 -0.03715 50 2PZ -0.00058 -0.02656 -0.05383 0.03551 0.00635 51 3S -0.01311 0.01493 0.03083 -0.14505 -0.22537 52 3PX -0.00004 0.00050 -0.00146 -0.00116 0.00093 53 3PY -0.00109 -0.00022 -0.00346 0.00195 -0.00483 54 3PZ 0.00034 0.00050 0.00366 0.00399 0.00013 55 4XX -0.00779 -0.00225 -0.00658 0.00492 0.00803 56 4YY -0.00784 -0.00027 -0.00035 0.00700 0.00372 57 4ZZ -0.00781 0.00291 0.00551 -0.00033 0.00647 58 4XY 0.00001 0.00068 -0.00013 -0.00095 -0.00023 59 4XZ 0.00000 -0.00075 0.00026 0.00143 0.00012 60 4YZ 0.00009 -0.00487 -0.00920 0.00115 0.00355 61 7 H 1S -0.00010 0.01194 0.01906 -0.06631 -0.08112 62 2S 0.00192 0.00191 0.00161 -0.01694 -0.01545 63 3PX 0.00013 -0.00066 -0.00264 0.00511 0.00680 64 3PY -0.00003 0.00130 0.00179 -0.00320 -0.00515 65 3PZ -0.00001 -0.00054 -0.00037 0.00050 -0.00036 66 8 H 1S -0.00002 0.00937 0.02149 -0.04344 -0.09795 67 2S 0.00247 0.00231 0.00333 -0.00623 -0.02617 68 3PX 0.00001 0.00011 -0.00002 -0.00040 -0.00006 69 3PY 0.00013 -0.00068 -0.00120 0.00327 0.00504 70 3PZ 0.00008 -0.00140 -0.00295 0.00410 0.00757 71 9 H 1S -0.00014 0.00847 0.02222 -0.05765 -0.08236 72 2S 0.00192 0.00171 0.00274 -0.01352 -0.01749 73 3PX -0.00015 0.00102 0.00243 -0.00509 -0.00682 74 3PY -0.00004 0.00088 0.00210 -0.00263 -0.00516 75 3PZ -0.00002 -0.00033 -0.00054 0.00046 -0.00045 76 10 C 1S 0.00061 -0.02284 -0.05865 -0.14160 -0.00015 77 2S -0.00052 0.04497 0.10948 0.27792 0.00030 78 2PX 0.00000 0.02525 0.05524 0.03279 -0.00014 79 2PY 0.00011 -0.01719 -0.04417 0.00639 -0.00057 80 2PZ -0.00004 0.00014 0.00035 -0.00014 -0.04602 81 3S 0.00216 0.00258 0.04192 0.23947 0.00028 82 3PX 0.00021 -0.01006 0.00179 0.00608 -0.00002 83 3PY -0.00120 -0.00004 0.00373 0.00172 -0.00009 84 3PZ 0.00046 0.00000 -0.00003 -0.00003 -0.00678 85 4XX -0.00018 0.00221 0.00475 -0.00288 -0.00003 86 4YY -0.00009 0.00058 -0.00007 -0.00856 0.00005 87 4ZZ -0.00014 -0.00259 -0.00689 -0.00782 -0.00004 88 4XY -0.00008 -0.00428 -0.01022 -0.00188 -0.00004 89 4XZ 0.00002 0.00003 0.00008 0.00000 -0.00407 90 4YZ -0.00003 -0.00003 -0.00006 0.00001 0.00253 91 11 H 1S -0.00011 0.00979 0.02319 0.09653 -0.01565 92 2S -0.00012 0.00200 0.00299 0.02319 -0.00798 93 3PX 0.00000 0.00049 0.00042 0.00019 -0.00007 94 3PY 0.00005 -0.00082 -0.00242 -0.00507 0.00085 95 3PZ -0.00006 -0.00104 -0.00257 -0.00776 0.00005 96 12 H 1S -0.00003 0.00980 0.02321 0.09659 0.01577 97 2S 0.00028 0.00199 0.00299 0.02322 0.00799 98 3PX -0.00001 0.00049 0.00042 0.00019 0.00006 99 3PY 0.00003 -0.00080 -0.00238 -0.00494 -0.00087 100 3PZ 0.00004 0.00106 0.00261 0.00784 0.00007 101 13 H 1S -0.00020 0.00822 0.02428 0.08176 0.00018 102 2S -0.00056 -0.00143 0.00550 0.01686 0.00006 103 3PX -0.00002 0.00141 0.00325 0.00717 0.00001 104 3PY 0.00006 0.00028 0.00137 0.00500 0.00000 105 3PZ -0.00003 0.00000 -0.00001 -0.00005 -0.00108 106 14 C 1S -0.00002 -0.09261 -0.00631 -0.04115 0.00075 107 2S -0.00061 0.18111 0.01190 0.08483 -0.00154 108 2PX 0.00004 0.04815 -0.11301 -0.03214 0.00047 109 2PY 0.00010 -0.08280 0.00396 0.04187 -0.00041 110 2PZ -0.00005 0.00059 0.00000 -0.00045 -0.05209 111 3S 0.00259 0.03786 0.00196 0.06175 -0.00126 112 3PX -0.00019 -0.00060 0.00070 -0.00869 0.00013 113 3PY -0.00138 0.01871 -0.00463 0.01426 -0.00008 114 3PZ 0.00052 -0.00017 0.00007 -0.00013 -0.00597 115 4XX -0.00014 0.00975 0.00103 0.00182 0.00004 116 4YY -0.00011 0.00025 -0.00008 -0.00693 0.00007 117 4ZZ -0.00016 -0.01439 0.00099 -0.00138 0.00001 118 4XY 0.00008 -0.00948 0.01826 -0.00045 -0.00001 119 4XZ -0.00002 0.00006 -0.00013 0.00001 0.00407 120 4YZ -0.00003 -0.00012 0.00001 0.00005 0.00258 121 15 H 1S -0.00003 0.03196 0.00599 0.03826 0.01702 122 2S 0.00024 0.00192 0.00286 0.01080 0.00971 123 3PX 0.00000 0.00076 -0.00117 -0.00049 -0.00007 124 3PY 0.00003 -0.00419 0.00006 -0.00123 -0.00095 125 3PZ 0.00005 0.00400 0.00038 0.00284 0.00005 126 16 H 1S -0.00013 0.03197 0.00600 0.03815 -0.01808 127 2S -0.00021 0.00194 0.00284 0.01074 -0.00996 128 3PX -0.00001 0.00076 -0.00117 -0.00049 0.00007 129 3PY 0.00007 -0.00425 0.00006 -0.00126 0.00100 130 3PZ -0.00006 -0.00394 -0.00038 -0.00283 0.00011 131 17 O 1S 0.00002 -0.17251 0.10799 0.00613 -0.00028 132 2S 0.00013 0.37755 -0.23909 -0.01562 0.00062 133 2PX 0.00006 -0.02373 -0.02087 0.00040 0.00075 134 2PY 0.00003 0.09507 -0.05967 0.01897 -0.00021 135 2PZ 0.00000 -0.00094 0.00063 -0.00018 -0.01743 136 3S -0.00125 0.36715 -0.23546 -0.01204 0.00079 137 3PX 0.00008 -0.02783 0.00429 -0.00438 0.00029 138 3PY -0.00030 0.04414 -0.02584 0.01145 -0.00012 139 3PZ -0.00006 -0.00040 0.00025 -0.00011 -0.01020 140 4XX 0.00003 0.00422 -0.00018 -0.00042 -0.00002 141 4YY 0.00005 0.00286 -0.00150 0.00127 -0.00003 142 4ZZ 0.00003 -0.00973 0.00552 -0.00120 0.00001 143 4XY -0.00004 -0.00677 0.00099 -0.00246 0.00007 144 4XZ -0.00001 0.00003 0.00001 0.00002 0.00149 145 4YZ -0.00003 -0.00013 0.00008 -0.00002 -0.00085 146 18 H 1S 0.00017 0.10709 -0.08209 -0.00028 0.00051 147 2S 0.00008 0.00723 -0.01026 0.00043 0.00015 148 3PX -0.00005 -0.01711 0.01225 -0.00011 -0.00005 149 3PY -0.00002 -0.00740 0.00536 0.00032 -0.00004 150 3PZ 0.00001 0.00012 -0.00008 0.00000 -0.00039 11 12 13 14 15 O O O O O Eigenvalues -- -0.90693 -0.79691 -0.73185 -0.69966 -0.69920 1 1 N 1S -0.01088 -0.09892 -0.00506 -0.00006 0.00503 2 2S 0.02497 0.22836 0.01011 0.00015 -0.01172 3 2PX 0.22215 -0.01595 -0.13027 -0.00158 0.23342 4 2PY 0.08729 0.00268 0.09519 0.00145 0.19730 5 2PZ -0.00180 -0.00008 -0.00086 0.27308 -0.00005 6 3S 0.03579 0.35757 0.01956 0.00029 -0.02621 7 3PX 0.10825 -0.00676 -0.08535 -0.00103 0.15371 8 3PY 0.04565 0.00039 0.07372 0.00102 0.12717 9 3PZ -0.00093 -0.00003 -0.00064 0.18713 0.00000 10 4XX 0.00255 -0.00402 -0.00768 0.00001 -0.00376 11 4YY -0.00035 -0.00635 0.00420 0.00010 0.00187 12 4ZZ -0.00425 -0.00663 0.00277 -0.00013 0.00335 13 4XY 0.01289 -0.00140 0.00622 0.00005 -0.00389 14 4XZ -0.00009 0.00001 -0.00006 0.00320 0.00005 15 4YZ 0.00003 -0.00001 -0.00002 0.00884 0.00006 16 2 C 1S 0.03662 0.07608 -0.01745 -0.04577 -0.02112 17 2S -0.07111 -0.15223 0.03550 0.09127 0.04200 18 2PX 0.03983 0.00388 -0.06761 -0.02237 0.12031 19 2PY 0.01020 0.06889 0.00644 -0.16500 0.00857 20 2PZ -0.00854 0.09957 -0.04780 -0.08578 -0.12251 21 3S -0.06347 -0.18109 0.05018 0.15248 0.06871 22 3PX 0.00455 0.00224 -0.02559 -0.01132 0.04426 23 3PY -0.00178 0.01134 0.00288 -0.04886 0.01081 24 3PZ -0.00205 0.01383 -0.00976 -0.01398 -0.03464 25 4XX 0.00165 -0.00208 -0.00236 0.00619 -0.00053 26 4YY 0.00320 0.00458 0.00106 -0.00731 0.00294 27 4ZZ 0.00074 0.01083 -0.00237 -0.00685 -0.00639 28 4XY 0.00234 -0.00023 0.00022 -0.00015 -0.00138 29 4XZ 0.00374 0.00011 -0.00430 -0.00073 0.00613 30 4YZ 0.00026 0.01122 -0.00259 -0.00944 -0.00646 31 3 H 1S -0.01469 -0.07717 -0.01965 0.07825 0.06837 32 2S -0.00427 -0.02612 -0.01656 0.03557 0.04091 33 3PX 0.00184 0.00525 -0.00130 -0.00527 -0.00165 34 3PY -0.00076 -0.00250 -0.00082 0.00076 0.00298 35 3PZ -0.00031 0.00127 -0.00175 -0.00128 -0.00119 36 4 H 1S -0.04126 -0.08085 0.03984 0.09644 -0.03994 37 2S -0.01603 -0.03195 0.01771 0.04620 -0.03126 38 3PX -0.00229 -0.00491 0.00156 0.00518 0.00060 39 3PY -0.00196 -0.00268 0.00178 0.00152 -0.00144 40 3PZ -0.00014 0.00112 -0.00055 -0.00129 -0.00274 41 5 H 1S -0.01948 -0.08207 0.03773 0.02395 0.07469 42 2S -0.00258 -0.03500 0.02133 0.00094 0.04255 43 3PX 0.00101 -0.00005 -0.00074 -0.00043 0.00177 44 3PY 0.00145 0.00411 -0.00102 -0.00462 -0.00217 45 3PZ -0.00166 -0.00408 0.00158 0.00023 0.00248 46 6 C 1S 0.03794 0.07602 -0.01758 0.04601 -0.02064 47 2S -0.07372 -0.15211 0.03575 -0.09176 0.04105 48 2PX 0.03985 0.00378 -0.06781 0.02075 0.12058 49 2PY 0.01002 0.06718 0.00704 0.16366 0.01236 50 2PZ 0.00839 -0.10057 0.04786 -0.08935 0.12125 51 3S -0.06570 -0.18096 0.05050 -0.15320 0.06710 52 3PX 0.00458 0.00218 -0.02567 0.01075 0.04436 53 3PY -0.00179 0.01107 0.00300 0.04861 0.01188 54 3PZ 0.00207 -0.01399 0.00976 -0.01501 0.03424 55 4XX 0.00173 -0.00208 -0.00236 -0.00619 -0.00060 56 4YY 0.00323 0.00427 0.00112 0.00704 0.00319 57 4ZZ 0.00081 0.01113 -0.00246 0.00717 -0.00649 58 4XY 0.00228 -0.00024 0.00029 0.00015 -0.00147 59 4XZ -0.00377 -0.00009 0.00430 -0.00064 -0.00612 60 4YZ -0.00028 -0.01110 0.00254 -0.00951 0.00618 61 7 H 1S -0.01548 -0.07710 -0.01964 -0.07910 0.06753 62 2S -0.00443 -0.02608 -0.01657 -0.03607 0.04050 63 3PX 0.00191 0.00525 -0.00131 0.00528 -0.00160 64 3PY -0.00081 -0.00251 -0.00080 -0.00082 0.00298 65 3PZ 0.00032 -0.00123 0.00177 -0.00127 0.00112 66 8 H 1S -0.02043 -0.08202 0.03786 -0.02452 0.07439 67 2S -0.00284 -0.03498 0.02137 -0.00127 0.04250 68 3PX 0.00101 -0.00005 -0.00075 0.00040 0.00177 69 3PY 0.00153 0.00417 -0.00105 0.00465 -0.00216 70 3PZ 0.00171 0.00401 -0.00157 0.00018 -0.00244 71 9 H 1S -0.04209 -0.08076 0.04007 -0.09597 -0.04098 72 2S -0.01620 -0.03194 0.01782 -0.04582 -0.03177 73 3PX -0.00236 -0.00490 0.00157 -0.00519 0.00054 74 3PY -0.00201 -0.00270 0.00180 -0.00152 -0.00141 75 3PZ 0.00017 -0.00107 0.00053 -0.00129 0.00275 76 10 C 1S 0.09580 0.06210 0.04692 0.00013 -0.01012 77 2S -0.18868 -0.12385 -0.09499 -0.00025 0.01907 78 2PX 0.02255 0.09671 0.11722 -0.00007 0.06145 79 2PY 0.03558 -0.08174 -0.06138 0.00010 0.16480 80 2PZ -0.00050 0.00063 0.00041 0.15315 -0.00053 81 3S -0.17143 -0.15051 -0.14270 -0.00047 0.03954 82 3PX 0.00235 0.01306 0.03380 -0.00013 0.03191 83 3PY 0.00681 -0.01311 -0.00605 0.00005 0.05933 84 3PZ -0.00010 0.00010 0.00002 0.05574 -0.00018 85 4XX 0.00760 0.00985 0.00703 0.00002 0.00050 86 4YY 0.00056 0.00498 0.00243 0.00009 -0.00918 87 4ZZ 0.00517 -0.00314 -0.00219 -0.00009 0.00681 88 4XY 0.00153 -0.01160 -0.00809 0.00003 0.00177 89 4XZ -0.00003 0.00009 0.00006 0.00781 0.00003 90 4YZ 0.00005 -0.00008 -0.00005 0.00227 0.00016 91 11 H 1S -0.05644 -0.07345 -0.05457 0.06856 0.06100 92 2S -0.01147 -0.03224 -0.02109 0.04538 0.03519 93 3PX 0.00083 0.00097 0.00207 0.00096 0.00128 94 3PY 0.00385 0.00225 0.00153 -0.00264 -0.00006 95 3PZ 0.00449 0.00434 0.00356 -0.00069 -0.00289 96 12 H 1S -0.05630 -0.07341 -0.05447 -0.06953 0.06025 97 2S -0.01141 -0.03222 -0.02104 -0.04592 0.03471 98 3PX 0.00083 0.00097 0.00207 -0.00096 0.00127 99 3PY 0.00377 0.00218 0.00147 0.00263 0.00001 100 3PZ -0.00456 -0.00437 -0.00359 -0.00079 0.00288 101 13 H 1S -0.08110 -0.06916 -0.07164 0.00028 -0.06771 102 2S -0.02352 -0.02988 -0.02673 0.00018 -0.04417 103 3PX -0.00587 -0.00326 -0.00278 0.00001 -0.00297 104 3PY -0.00347 -0.00363 -0.00377 0.00000 0.00133 105 3PZ 0.00003 0.00003 0.00003 0.00211 0.00000 106 14 C 1S -0.14038 0.07588 -0.02684 -0.00021 0.04632 107 2S 0.28861 -0.15855 0.05036 0.00045 -0.09877 108 2PX -0.08143 -0.07776 -0.07750 0.00103 -0.23055 109 2PY -0.00949 -0.08585 0.28265 0.00255 -0.07067 110 2PZ -0.00012 0.00051 -0.00269 0.26001 0.00175 111 3S 0.24040 -0.18021 0.07786 0.00074 -0.15340 112 3PX -0.02210 -0.00408 -0.01598 0.00024 -0.06180 113 3PY 0.00518 -0.02158 0.09408 0.00097 -0.02531 114 3PZ -0.00004 0.00012 -0.00097 0.09845 0.00068 115 4XX -0.00898 0.01386 -0.00043 -0.00003 0.00900 116 4YY -0.00397 0.00358 -0.01797 0.00001 0.00016 117 4ZZ -0.00793 -0.00210 0.01313 -0.00002 -0.00029 118 4XY 0.00797 0.01034 0.00978 -0.00013 0.01815 119 4XZ -0.00003 -0.00008 -0.00009 -0.00570 -0.00017 120 4YZ -0.00003 -0.00004 0.00026 0.00330 0.00002 121 15 H 1S 0.09493 -0.08557 0.10438 -0.11131 -0.05702 122 2S 0.02148 -0.03499 0.05501 -0.07179 -0.02007 123 3PX -0.00031 -0.00073 -0.00111 0.00079 -0.00336 124 3PY -0.00497 0.00252 -0.00039 0.00437 0.00119 125 3PZ 0.00742 -0.00513 0.00546 -0.00155 -0.00373 126 16 H 1S 0.09478 -0.08562 0.10382 0.11204 -0.05591 127 2S 0.02137 -0.03500 0.05471 0.07205 -0.01936 128 3PX -0.00031 -0.00073 -0.00112 -0.00076 -0.00336 129 3PY -0.00507 0.00259 -0.00044 -0.00440 0.00120 130 3PZ -0.00735 0.00510 -0.00545 -0.00154 0.00370 131 17 O 1S 0.05612 -0.02747 0.01967 0.00004 -0.02193 132 2S -0.12644 0.06188 -0.04600 -0.00007 0.04345 133 2PX -0.16194 0.12599 0.34610 -0.00043 0.18839 134 2PY 0.01176 -0.04458 0.07470 0.00151 -0.14363 135 2PZ 0.00016 0.00001 -0.00152 0.10539 0.00111 136 3S -0.16127 0.08973 -0.06976 -0.00022 0.09349 137 3PX -0.06150 0.05485 0.16983 -0.00018 0.09019 138 3PY 0.00570 -0.02145 0.05073 0.00083 -0.07421 139 3PZ 0.00004 0.00001 -0.00087 0.05739 0.00057 140 4XX 0.00348 0.00111 -0.00411 -0.00002 0.00446 141 4YY 0.00407 -0.00631 0.00918 0.00017 -0.01318 142 4ZZ 0.00141 -0.00077 -0.00051 -0.00012 -0.00016 143 4XY -0.01137 0.00833 0.01307 -0.00007 0.01175 144 4XZ 0.00012 -0.00008 -0.00013 -0.00393 -0.00014 145 4YZ -0.00001 0.00004 -0.00015 0.00772 0.00014 146 18 H 1S -0.10445 0.06847 0.17261 -0.00027 0.07508 147 2S -0.03013 0.02577 0.08093 -0.00014 0.04154 148 3PX 0.00942 -0.00418 -0.00948 0.00001 -0.00127 149 3PY 0.00732 -0.00576 -0.00749 0.00006 -0.00865 150 3PZ -0.00010 0.00006 0.00010 0.00333 0.00010 16 17 18 19 20 O O O O O Eigenvalues -- -0.66105 -0.63919 -0.60273 -0.58961 -0.58421 1 1 N 1S 0.00323 0.00000 0.00381 0.00000 -0.01033 2 2S -0.00580 0.00001 -0.00784 -0.00001 0.02156 3 2PX -0.18015 0.00018 -0.09678 -0.00011 -0.06392 4 2PY 0.25686 -0.00185 0.11394 0.00191 -0.19991 5 2PZ -0.00268 -0.14364 -0.00078 0.22312 0.00166 6 3S -0.02003 0.00000 -0.02263 0.00000 0.06742 7 3PX -0.11158 0.00016 -0.06011 -0.00007 -0.01972 8 3PY 0.15758 -0.00115 0.05453 0.00116 -0.08548 9 3PZ -0.00169 -0.09331 -0.00040 0.13515 0.00077 10 4XX 0.00557 -0.00004 -0.00321 0.00001 -0.01439 11 4YY -0.00932 0.00006 0.01732 -0.00016 -0.00121 12 4ZZ 0.00395 -0.00002 -0.01330 0.00014 0.01275 13 4XY -0.00221 0.00013 -0.00272 0.00007 -0.00664 14 4XZ 0.00006 0.01783 0.00000 0.00959 0.00005 15 4YZ 0.00012 0.00131 -0.00028 -0.01168 0.00013 16 2 C 1S -0.01170 0.00578 0.00158 0.00564 -0.00885 17 2S 0.02155 -0.00982 -0.00502 -0.01481 0.01980 18 2PX -0.09427 -0.12852 -0.07916 -0.21576 0.02368 19 2PY 0.06783 0.09510 -0.20547 -0.14881 0.15538 20 2PZ -0.17941 0.04138 0.08535 -0.06239 0.01055 21 3S 0.04688 -0.03044 -0.00577 -0.01273 0.04076 22 3PX -0.03551 -0.07290 -0.03005 -0.10466 0.01063 23 3PY 0.04417 0.03159 -0.09590 -0.05183 0.05631 24 3PZ -0.06431 0.01008 0.05120 -0.01598 -0.00378 25 4XX -0.00045 -0.00509 0.00920 0.00901 -0.01069 26 4YY 0.00498 0.00255 -0.00089 -0.00298 -0.00153 27 4ZZ -0.00650 0.00336 -0.00830 -0.00518 0.01111 28 4XY 0.00093 0.00229 0.00234 0.00856 -0.00197 29 4XZ -0.00411 -0.00151 -0.00244 -0.00190 -0.00049 30 4YZ -0.00758 0.00442 0.00204 -0.00707 0.00116 31 3 H 1S -0.04885 -0.09730 0.03793 -0.05625 -0.04534 32 2S -0.02582 -0.05427 0.03358 -0.02648 -0.05810 33 3PX 0.00131 0.00229 -0.00250 -0.00044 0.00137 34 3PY -0.00037 -0.00251 -0.00186 -0.00405 0.00070 35 3PZ -0.00288 0.00041 0.00237 -0.00082 -0.00119 36 4 H 1S 0.03138 0.02449 0.11170 0.15797 -0.07146 37 2S 0.02116 0.00798 0.08205 0.11754 -0.07580 38 3PX 0.00014 -0.00082 0.00418 0.00337 -0.00179 39 3PY 0.00223 0.00257 -0.00020 0.00308 0.00013 40 3PZ -0.00281 0.00061 0.00224 -0.00098 -0.00108 41 5 H 1S 0.11296 0.00616 -0.11840 -0.01886 0.06532 42 2S 0.06484 0.00442 -0.07950 -0.00214 0.05208 43 3PX -0.00155 -0.00270 -0.00149 -0.00382 0.00041 44 3PY -0.00262 0.00146 -0.00017 -0.00106 0.00136 45 3PZ 0.00339 0.00093 -0.00448 -0.00181 0.00331 46 6 C 1S -0.01181 -0.00573 0.00158 -0.00562 -0.00883 47 2S 0.02177 0.00973 -0.00499 0.01477 0.01974 48 2PX -0.09376 0.12929 -0.07976 0.21568 0.02301 49 2PY 0.06984 -0.09474 -0.20675 0.14755 0.15562 50 2PZ 0.17874 0.04176 -0.08217 -0.06486 -0.01287 51 3S 0.04732 0.03026 -0.00576 0.01275 0.04065 52 3PX -0.03523 0.07322 -0.03037 0.10463 0.01038 53 3PY 0.04493 -0.03160 -0.09666 0.05143 0.05655 54 3PZ 0.06369 0.01012 -0.04970 -0.01687 0.00295 55 4XX -0.00041 0.00509 0.00921 -0.00898 -0.01071 56 4YY 0.00517 -0.00246 -0.00096 0.00278 -0.00155 57 4ZZ -0.00675 -0.00345 -0.00823 0.00536 0.01115 58 4XY 0.00100 -0.00233 0.00241 -0.00860 -0.00194 59 4XZ 0.00408 -0.00149 0.00240 -0.00175 0.00054 60 4YZ 0.00741 0.00436 -0.00218 -0.00702 -0.00092 61 7 H 1S -0.04828 0.09770 0.03757 0.05641 -0.04580 62 2S -0.02550 0.05454 0.03339 0.02651 -0.05844 63 3PX 0.00129 -0.00230 -0.00249 0.00043 0.00137 64 3PY -0.00031 0.00252 -0.00191 0.00404 0.00071 65 3PZ 0.00289 0.00036 -0.00234 -0.00089 0.00118 66 8 H 1S 0.11297 -0.00680 -0.11845 0.01872 0.06555 67 2S 0.06483 -0.00480 -0.07955 0.00201 0.05226 68 3PX -0.00154 0.00272 -0.00150 0.00382 0.00040 69 3PY -0.00269 -0.00143 -0.00009 0.00103 0.00130 70 3PZ -0.00334 0.00097 0.00448 -0.00182 -0.00334 71 9 H 1S 0.03151 -0.02479 0.11202 -0.15787 -0.07131 72 2S 0.02127 -0.00820 0.08225 -0.11746 -0.07566 73 3PX 0.00016 0.00082 0.00418 -0.00337 -0.00180 74 3PY 0.00226 -0.00258 -0.00022 -0.00310 0.00016 75 3PZ 0.00278 0.00064 -0.00224 -0.00094 0.00109 76 10 C 1S 0.02314 -0.00003 -0.00130 -0.00002 0.00024 77 2S -0.04375 0.00006 0.00504 0.00004 -0.00168 78 2PX 0.17103 -0.00012 0.27173 0.00023 0.14835 79 2PY -0.14367 -0.00136 0.16570 -0.00156 0.27257 80 2PZ 0.00034 -0.23307 -0.00129 -0.19343 -0.00235 81 3S -0.09147 0.00014 0.00236 0.00005 -0.00529 82 3PX 0.04035 0.00002 0.12202 0.00009 0.06810 83 3PY -0.05308 -0.00069 0.09400 -0.00079 0.12035 84 3PZ 0.00008 -0.11295 -0.00073 -0.09968 -0.00100 85 4XX 0.00936 -0.00003 -0.00312 -0.00001 -0.01764 86 4YY 0.00110 -0.00008 -0.00153 -0.00018 0.00188 87 4ZZ -0.00557 0.00010 0.00538 0.00018 0.01492 88 4XY -0.01360 -0.00003 -0.01262 0.00000 -0.00844 89 4XZ 0.00009 -0.00515 0.00011 0.00186 0.00008 90 4YZ -0.00008 -0.00496 0.00007 -0.01218 0.00012 91 11 H 1S -0.06680 -0.10844 0.06113 -0.10759 0.10803 92 2S -0.03680 -0.06591 0.03345 -0.08228 0.09075 93 3PX 0.00240 -0.00013 0.00456 -0.00071 0.00327 94 3PY 0.00021 0.00425 0.00111 0.00354 0.00099 95 3PZ 0.00382 0.00138 -0.00312 0.00102 -0.00448 96 12 H 1S -0.06599 0.10893 0.06101 0.10767 0.10808 97 2S -0.03628 0.06623 0.03336 0.08231 0.09080 98 3PX 0.00241 0.00014 0.00456 0.00072 0.00327 99 3PY 0.00011 -0.00422 0.00117 -0.00352 0.00106 100 3PZ -0.00382 0.00148 0.00310 0.00108 0.00446 101 13 H 1S -0.05805 -0.00014 -0.19371 -0.00016 -0.18709 102 2S -0.03984 -0.00009 -0.13081 -0.00011 -0.15239 103 3PX -0.00075 -0.00001 -0.00526 0.00000 -0.00612 104 3PY -0.00427 -0.00003 -0.00305 -0.00004 0.00081 105 3PZ 0.00002 -0.00408 0.00003 -0.00414 0.00000 106 14 C 1S 0.01497 -0.00001 0.00556 0.00001 0.01527 107 2S -0.02769 0.00000 -0.01086 -0.00001 -0.02964 108 2PX 0.06451 -0.00027 -0.00676 0.00021 0.21379 109 2PY -0.14670 0.00318 -0.01293 -0.00170 -0.00390 110 2PZ 0.00179 0.29968 0.00005 -0.18734 0.00016 111 3S -0.04813 0.00008 -0.01633 -0.00006 -0.08689 112 3PX 0.01096 -0.00008 -0.03254 0.00012 0.10158 113 3PY -0.06052 0.00143 0.01359 -0.00070 0.01582 114 3PZ 0.00079 0.14168 -0.00010 -0.07535 -0.00012 115 4XX 0.00906 -0.00004 0.00351 0.00002 0.00365 116 4YY 0.00195 0.00006 0.00071 -0.00016 -0.00115 117 4ZZ -0.00782 -0.00003 -0.00372 0.00014 -0.00050 118 4XY -0.01365 0.00010 -0.00733 -0.00007 -0.01120 119 4XZ 0.00014 0.00684 0.00007 -0.00722 0.00007 120 4YZ -0.00006 0.00720 -0.00004 -0.01284 0.00001 121 15 H 1S -0.06209 -0.13467 -0.01170 0.10050 -0.01471 122 2S -0.03535 -0.08494 -0.01403 0.08847 0.00495 123 3PX 0.00085 -0.00071 -0.00014 -0.00019 0.00186 124 3PY -0.00020 0.00528 0.00045 -0.00310 0.00022 125 3PZ -0.00331 -0.00214 -0.00009 0.00135 -0.00113 126 16 H 1S -0.06141 0.13539 -0.01179 -0.10078 -0.01456 127 2S -0.03493 0.08541 -0.01411 -0.08864 0.00510 128 3PX 0.00085 0.00070 -0.00013 0.00019 0.00186 129 3PY -0.00018 -0.00530 0.00045 0.00312 0.00023 130 3PZ 0.00330 -0.00210 0.00008 0.00132 0.00112 131 17 O 1S -0.02145 -0.00004 -0.02128 0.00008 0.02841 132 2S 0.05229 0.00007 0.04145 -0.00015 -0.05740 133 2PX -0.22298 0.00135 -0.08528 -0.00045 -0.04834 134 2PY -0.01337 0.00141 -0.07647 -0.00051 0.25362 135 2PZ 0.00114 0.21047 0.00093 -0.11369 -0.00195 136 3S 0.07852 0.00021 0.11340 -0.00036 -0.12319 137 3PX -0.11366 0.00074 -0.05824 -0.00027 -0.02418 138 3PY -0.00943 0.00090 -0.04217 -0.00033 0.15748 139 3PZ 0.00066 0.12894 0.00054 -0.06989 -0.00121 140 4XX 0.00103 0.00000 -0.00138 -0.00001 -0.00618 141 4YY -0.00323 0.00017 -0.00752 -0.00010 0.01763 142 4ZZ 0.00074 -0.00020 -0.00232 0.00013 -0.00087 143 4XY -0.00991 0.00002 -0.00403 -0.00001 -0.00236 144 4XZ 0.00009 -0.00576 0.00004 0.00177 0.00003 145 4YZ 0.00009 0.01236 0.00007 -0.00880 -0.00018 146 18 H 1S -0.10564 0.00029 -0.05385 0.00004 0.02254 147 2S -0.06224 0.00020 -0.03064 0.00001 0.00412 148 3PX 0.00425 0.00002 0.00245 -0.00002 -0.00472 149 3PY 0.00497 0.00003 0.00011 -0.00002 0.00654 150 3PZ -0.00005 0.00667 -0.00001 -0.00391 -0.00004 21 22 23 24 25 O O O O O Eigenvalues -- -0.57462 -0.57120 -0.57102 -0.54091 -0.46628 1 1 N 1S 0.00000 0.00004 -0.00102 -0.01554 -0.00010 2 2S 0.00000 -0.00010 0.00332 0.02965 0.00021 3 2PX -0.00158 -0.00511 0.27781 0.11699 0.00066 4 2PY -0.00115 -0.00048 -0.04818 0.19258 0.00048 5 2PZ -0.17174 -0.18487 -0.00395 -0.00191 0.02590 6 3S 0.00002 -0.00009 -0.00179 0.12629 0.00079 7 3PX -0.00083 -0.00270 0.14616 0.08765 0.00052 8 3PY -0.00061 -0.00023 -0.02836 0.15308 -0.00009 9 3PZ -0.09181 -0.10165 -0.00212 -0.00135 -0.05617 10 4XX -0.00001 0.00001 -0.00045 0.00750 -0.00002 11 4YY 0.00016 0.00021 -0.00225 -0.00149 -0.00007 12 4ZZ -0.00015 -0.00022 0.00296 -0.01033 0.00006 13 4XY -0.00008 -0.00035 0.01942 0.00097 -0.00002 14 4XZ 0.00268 -0.00005 -0.00012 0.00001 -0.00591 15 4YZ 0.00997 0.01214 0.00032 -0.00006 -0.00508 16 2 C 1S -0.00489 -0.00856 0.00053 -0.00194 -0.00003 17 2S 0.01190 0.02010 -0.00027 0.00216 0.00519 18 2PX -0.22401 0.04206 -0.25921 0.03797 0.03254 19 2PY 0.07454 -0.18095 0.04457 -0.12573 -0.04566 20 2PZ 0.09286 0.27865 0.00428 -0.02236 -0.01140 21 3S 0.01793 0.03257 -0.00553 0.02721 -0.03453 22 3PX -0.10472 0.02058 -0.12037 0.01783 0.01228 23 3PY 0.03047 -0.08892 0.02365 -0.07976 -0.06080 24 3PZ 0.03391 0.11436 -0.00064 -0.00734 -0.01373 25 4XX -0.00344 0.00861 -0.00141 0.00533 0.00014 26 4YY 0.00121 -0.00022 -0.00094 0.00216 -0.00027 27 4ZZ 0.00194 -0.00933 0.00229 -0.00869 -0.00182 28 4XY 0.01157 -0.00189 0.01849 0.00002 -0.00121 29 4XZ -0.00125 -0.00009 0.00260 0.00133 -0.00044 30 4YZ 0.00746 0.01793 -0.00008 -0.00022 -0.00206 31 3 H 1S -0.13708 0.09595 -0.16213 0.05891 0.02651 32 2S -0.10003 0.06305 -0.13013 0.00565 -0.00909 33 3PX 0.00250 -0.00368 0.00222 -0.00418 -0.00265 34 3PY -0.00341 -0.00004 -0.00441 -0.00178 -0.00113 35 3PZ 0.00148 0.00447 -0.00127 -0.00174 -0.00072 36 4 H 1S 0.09800 0.05506 0.13344 0.03337 -0.00114 37 2S 0.06799 0.03596 0.11500 0.02818 -0.01001 38 3PX 0.00061 0.00318 0.00076 0.00183 0.00053 39 3PY 0.00429 -0.00142 0.00504 -0.00100 -0.00061 40 3PZ 0.00139 0.00457 0.00101 0.00011 -0.00007 41 5 H 1S -0.02359 -0.21576 0.01563 -0.04178 -0.00544 42 2S -0.03250 -0.18226 0.01091 -0.03450 0.01156 43 3PX -0.00348 0.00061 -0.00483 0.00065 0.00119 44 3PY 0.00099 0.00222 0.00037 -0.00139 0.00052 45 3PZ 0.00026 -0.00531 0.00074 -0.00176 0.00019 46 6 C 1S 0.00485 0.00855 0.00090 -0.00194 0.00001 47 2S -0.01181 -0.02010 -0.00113 0.00214 -0.00511 48 2PX 0.22650 -0.03240 -0.25811 0.03810 -0.03253 49 2PY -0.07332 0.18343 0.05045 -0.12577 0.04537 50 2PZ 0.09395 0.27571 0.00632 0.02469 -0.01197 51 3S -0.01775 -0.03239 -0.00698 0.02717 0.03464 52 3PX 0.10587 -0.01610 -0.11985 0.01802 -0.01241 53 3PY -0.03010 0.08972 0.02661 -0.07982 0.06035 54 3PZ 0.03434 0.11281 0.00489 0.00874 -0.01455 55 4XX 0.00346 -0.00854 -0.00171 0.00535 -0.00016 56 4YY -0.00101 0.00077 -0.00089 0.00215 0.00023 57 4ZZ -0.00217 0.00872 0.00259 -0.00871 0.00187 58 4XY -0.01176 0.00121 0.01837 0.00000 0.00122 59 4XZ -0.00104 -0.00001 -0.00290 -0.00134 -0.00048 60 4YZ 0.00745 0.01808 0.00088 0.00005 -0.00203 61 7 H 1S 0.13862 -0.08982 -0.16409 0.05901 -0.02649 62 2S 0.10122 -0.05808 -0.13130 0.00563 0.00897 63 3PX -0.00253 0.00359 0.00234 -0.00419 0.00264 64 3PY 0.00348 0.00028 -0.00434 -0.00176 0.00112 65 3PZ 0.00142 0.00441 0.00152 0.00178 -0.00072 66 8 H 1S 0.02347 0.21495 0.02386 -0.04175 0.00546 67 2S 0.03240 0.18166 0.01801 -0.03439 -0.01159 68 3PX 0.00353 -0.00044 -0.00481 0.00065 -0.00119 69 3PY -0.00099 -0.00232 0.00026 -0.00137 -0.00052 70 3PZ 0.00028 -0.00524 -0.00094 0.00178 0.00019 71 9 H 1S -0.09927 -0.05991 0.13021 0.03348 0.00122 72 2S -0.06911 -0.04011 0.11281 0.02835 0.01002 73 3PX -0.00062 -0.00320 0.00063 0.00183 -0.00052 74 3PY -0.00431 0.00130 0.00502 -0.00101 0.00061 75 3PZ 0.00147 0.00459 -0.00091 -0.00009 -0.00008 76 10 C 1S -0.00005 -0.00027 0.01452 -0.00977 0.00001 77 2S 0.00012 0.00064 -0.03421 0.02227 -0.00005 78 2PX 0.00104 0.00247 -0.13893 -0.01053 -0.00028 79 2PY 0.00206 -0.00357 0.16040 -0.06850 0.00025 80 2PZ 0.31226 -0.05977 -0.00105 0.00059 0.02455 81 3S 0.00023 0.00105 -0.05493 0.02285 -0.00007 82 3PX 0.00041 0.00087 -0.05002 -0.01913 -0.00010 83 3PY 0.00098 -0.00137 0.06049 -0.02911 0.00033 84 3PZ 0.13875 -0.02463 -0.00037 0.00022 0.03044 85 4XX 0.00001 0.00009 -0.00465 0.00722 0.00002 86 4YY 0.00032 0.00004 -0.00251 -0.00471 -0.00004 87 4ZZ -0.00034 -0.00017 0.00913 -0.00581 0.00002 88 4XY -0.00008 -0.00023 0.01165 0.00096 0.00002 89 4XZ -0.00067 -0.00307 -0.00016 -0.00002 0.00045 90 4YZ 0.02090 0.00003 0.00021 0.00000 -0.00183 91 11 H 1S 0.17376 -0.02450 0.04594 -0.02656 0.00694 92 2S 0.14257 -0.00947 0.04802 -0.03459 -0.01664 93 3PX 0.00062 0.00048 -0.00209 -0.00100 -0.00100 94 3PY -0.00561 0.00034 0.00087 -0.00079 -0.00037 95 3PZ -0.00167 0.00094 -0.00172 0.00041 -0.00024 96 12 H 1S -0.17407 0.02272 0.04523 -0.02662 -0.00701 97 2S -0.14291 0.00761 0.04701 -0.03473 0.01653 98 3PX -0.00059 -0.00040 -0.00212 -0.00101 0.00098 99 3PY 0.00557 -0.00036 0.00093 -0.00080 0.00037 100 3PZ -0.00178 0.00088 0.00172 -0.00039 -0.00025 101 13 H 1S -0.00034 -0.00020 0.01603 0.04622 0.00017 102 2S -0.00039 -0.00059 0.03604 0.03817 0.00024 103 3PX 0.00000 0.00003 -0.00133 0.00211 0.00000 104 3PY 0.00003 -0.00004 0.00165 0.00005 0.00001 105 3PZ 0.00511 -0.00095 -0.00001 0.00000 0.00050 106 14 C 1S 0.00008 0.00018 -0.00960 -0.00637 0.00005 107 2S -0.00019 -0.00046 0.02464 0.02770 -0.00009 108 2PX 0.00082 0.00235 -0.13507 0.03945 -0.00012 109 2PY 0.00023 0.00233 -0.11949 -0.21938 -0.00146 110 2PZ -0.05570 0.01363 0.00114 0.00235 -0.18181 111 3S -0.00027 -0.00064 0.03636 -0.02945 -0.00027 112 3PX 0.00029 0.00092 -0.05493 0.07313 0.00031 113 3PY 0.00011 0.00097 -0.05100 -0.05128 -0.00013 114 3PZ -0.02508 0.00769 0.00052 0.00059 -0.02614 115 4XX -0.00002 -0.00008 0.00375 0.02826 0.00010 116 4YY -0.00002 0.00002 0.00212 -0.01305 -0.00046 117 4ZZ 0.00004 0.00006 -0.00585 -0.01560 0.00037 118 4XY -0.00006 -0.00021 0.01270 0.00430 0.00020 119 4XZ 0.00297 0.00281 -0.00004 -0.00006 0.02148 120 4YZ -0.00069 0.00423 0.00003 0.00005 -0.03199 121 15 H 1S 0.02152 -0.01513 -0.03198 -0.09371 0.15044 122 2S 0.00662 -0.02189 -0.03181 -0.09930 0.17965 123 3PX 0.00073 0.00045 -0.00202 0.00041 -0.00259 124 3PY -0.00060 0.00091 -0.00062 -0.00162 -0.00272 125 3PZ 0.00046 0.00040 -0.00132 -0.00372 0.00105 126 16 H 1S -0.02124 0.01636 -0.03125 -0.09269 -0.15083 127 2S -0.00629 0.02313 -0.03076 -0.09833 -0.18012 128 3PX -0.00071 -0.00038 -0.00204 0.00040 0.00259 129 3PY 0.00061 -0.00088 -0.00064 -0.00160 0.00273 130 3PZ 0.00044 0.00036 0.00134 0.00373 0.00103 131 17 O 1S -0.00001 -0.00005 0.00075 0.06128 -0.00006 132 2S -0.00001 -0.00001 0.00438 -0.12097 0.00016 133 2PX -0.00040 -0.00116 0.06223 0.05577 0.00132 134 2PY 0.00011 -0.00034 -0.00059 0.46514 0.00559 135 2PZ 0.00768 -0.00664 -0.00036 -0.00425 0.59565 136 3S 0.00016 0.00056 -0.02122 -0.29626 0.00017 137 3PX -0.00029 -0.00083 0.04524 0.04099 0.00104 138 3PY 0.00009 -0.00031 0.00432 0.30098 0.00418 139 3PZ 0.00921 -0.00662 -0.00029 -0.00274 0.44792 140 4XX -0.00004 -0.00012 0.00657 0.00164 0.00001 141 4YY -0.00001 0.00000 -0.00088 0.02923 0.00037 142 4ZZ 0.00001 -0.00002 0.00078 -0.00090 -0.00038 143 4XY -0.00002 -0.00004 0.00256 0.00432 0.00006 144 4XZ -0.00028 0.00050 -0.00003 -0.00005 0.00113 145 4YZ -0.00136 0.00067 0.00001 -0.00034 0.02089 146 18 H 1S -0.00022 -0.00072 0.03609 0.12566 -0.00015 147 2S -0.00013 -0.00042 0.02087 0.07320 -0.00014 148 3PX 0.00000 0.00001 -0.00029 -0.00932 0.00006 149 3PY 0.00002 0.00003 -0.00213 0.00807 0.00020 150 3PZ 0.00013 -0.00009 0.00002 -0.00004 0.01931 26 27 28 29 30 V V V V V Eigenvalues -- -0.11993 -0.09179 -0.06443 -0.06433 -0.05989 1 1 N 1S -0.07581 0.04956 -0.04473 -0.00195 -0.12979 2 2S 0.13935 -0.07067 0.07225 0.00321 0.21874 3 2PX -0.03261 -0.06911 -0.16332 -0.00265 0.05416 4 2PY 0.00333 0.01835 -0.14876 -0.00441 0.03109 5 2PZ 0.00005 -0.00018 0.00577 -0.21481 0.00141 6 3S 0.97243 -0.75418 0.62971 0.02688 1.75479 7 3PX -0.05454 -0.22666 -0.31420 -0.00523 0.04767 8 3PY -0.04707 0.02851 -0.23515 -0.00751 0.02787 9 3PZ 0.00054 -0.00030 0.01073 -0.41212 0.00302 10 4XX -0.01481 -0.01046 0.00910 -0.00002 -0.03089 11 4YY -0.00842 0.02675 -0.00796 -0.00079 -0.02154 12 4ZZ -0.00915 0.01543 -0.02794 -0.00032 -0.02033 13 4XY 0.00331 0.01405 0.01913 0.00029 -0.00914 14 4XZ -0.00002 -0.00014 -0.00011 -0.00135 0.00006 15 4YZ 0.00000 -0.00012 0.00047 -0.03083 0.00023 16 2 C 1S -0.03680 -0.02671 0.03448 0.04104 0.06444 17 2S 0.06573 0.04629 -0.05668 -0.07649 -0.08578 18 2PX -0.04459 0.03738 -0.10717 0.00608 0.08361 19 2PY -0.06253 0.02707 -0.20718 -0.04156 -0.04905 20 2PZ -0.13783 0.09446 -0.03693 -0.24300 -0.08903 21 3S 0.47896 0.31227 -0.36284 -0.36417 -0.93522 22 3PX -0.09126 0.03239 -0.27552 -0.00857 0.21010 23 3PY -0.18061 0.00955 -0.52257 -0.08605 -0.14438 24 3PZ -0.38015 0.21701 -0.07479 -0.55994 -0.24803 25 4XX -0.01150 -0.00461 -0.00662 0.00122 -0.00269 26 4YY -0.00599 0.00098 -0.00109 0.00742 0.00524 27 4ZZ 0.00118 -0.00016 0.01502 0.00116 0.00965 28 4XY -0.00061 -0.00639 -0.00788 -0.00063 0.00399 29 4XZ 0.00018 -0.00533 -0.00538 0.00028 0.00197 30 4YZ 0.01024 -0.00736 0.00320 0.01043 0.01076 31 3 H 1S -0.01236 0.01728 0.00762 0.00800 -0.00578 32 2S -0.17499 -0.13921 0.09695 0.14072 0.08304 33 3PX -0.00350 -0.00301 -0.00286 0.00038 -0.00080 34 3PY -0.00008 -0.00139 -0.00605 -0.00286 -0.00151 35 3PZ -0.00515 -0.00016 -0.00322 -0.00607 -0.00461 36 4 H 1S -0.01414 -0.03733 -0.05376 -0.00011 0.02018 37 2S -0.37673 -0.15103 -0.57492 0.15780 0.57160 38 3PX 0.00500 -0.00040 0.00404 -0.00157 -0.00164 39 3PY -0.00070 0.00161 -0.00272 -0.00243 -0.00356 40 3PZ -0.00759 0.00536 -0.00406 -0.00617 -0.00210 41 5 H 1S -0.00995 0.01630 0.02971 -0.03611 0.00541 42 2S -0.40211 0.07154 0.54370 -0.41005 0.26102 43 3PX -0.00121 0.00018 -0.00218 -0.00010 0.00163 44 3PY -0.00973 0.00360 -0.00080 -0.00625 -0.00236 45 3PZ -0.00218 0.00214 -0.00479 -0.00350 -0.00382 46 6 C 1S -0.03684 -0.02674 0.03616 -0.03843 0.06494 47 2S 0.06585 0.04639 -0.05978 0.07249 -0.08670 48 2PX -0.04445 0.03733 -0.10661 -0.00962 0.08377 49 2PY -0.06040 0.02552 -0.20814 0.02848 -0.04807 50 2PZ 0.13889 -0.09532 0.05049 -0.24046 0.09357 51 3S 0.47910 0.31215 -0.37783 0.33267 -0.93923 52 3PX -0.09085 0.03219 -0.27497 -0.00036 0.20981 53 3PY -0.17467 0.00601 -0.52458 0.05361 -0.14154 54 3PZ 0.38297 -0.21807 0.10670 -0.55388 0.25917 55 4XX -0.01152 -0.00463 -0.00656 -0.00150 -0.00269 56 4YY -0.00626 0.00117 -0.00087 -0.00707 0.00504 57 4ZZ 0.00147 -0.00036 0.01514 -0.00067 0.00997 58 4XY -0.00062 -0.00633 -0.00778 0.00040 0.00391 59 4XZ -0.00016 0.00544 0.00550 0.00044 -0.00201 60 4YZ -0.01011 0.00734 -0.00334 0.01024 -0.01083 61 7 H 1S -0.01243 0.01733 0.00775 -0.00775 -0.00563 62 2S -0.17526 -0.13900 0.10210 -0.13389 0.08501 63 3PX -0.00351 -0.00303 -0.00284 -0.00050 -0.00080 64 3PY -0.00001 -0.00139 -0.00611 0.00248 -0.00148 65 3PZ 0.00515 0.00019 0.00357 -0.00591 0.00473 66 8 H 1S -0.00998 0.01636 0.02812 0.03742 0.00481 67 2S -0.40199 0.07268 0.52626 0.43698 0.25370 68 3PX -0.00121 0.00017 -0.00217 0.00003 0.00164 69 3PY -0.00970 0.00357 -0.00098 0.00614 -0.00240 70 3PZ 0.00234 -0.00221 0.00495 -0.00334 0.00391 71 9 H 1S -0.01417 -0.03739 -0.05360 -0.00162 0.02003 72 2S -0.37679 -0.15145 -0.56742 -0.17215 0.57306 73 3PX 0.00501 -0.00040 0.00398 0.00171 -0.00166 74 3PY -0.00058 0.00153 -0.00276 0.00216 -0.00355 75 3PZ 0.00760 -0.00540 0.00436 -0.00599 0.00224 76 10 C 1S -0.03231 0.04337 0.03567 0.00117 0.07511 77 2S 0.05342 -0.08247 -0.05048 -0.00160 -0.10080 78 2PX -0.16332 -0.00414 -0.17990 -0.00387 -0.00738 79 2PY 0.13620 0.00529 -0.12787 -0.00399 0.08619 80 2PZ -0.00128 -0.00028 0.00570 -0.22820 0.00113 81 3S 0.54337 -0.55507 -0.50849 -0.01710 -1.13454 82 3PX -0.42026 0.14571 -0.46733 -0.01037 -0.03858 83 3PY 0.36037 0.02982 -0.30516 -0.00977 0.27525 84 3PZ -0.00341 -0.00078 0.01451 -0.58429 0.00245 85 4XX 0.00401 0.01181 -0.00657 -0.00005 0.01636 86 4YY -0.00288 0.00053 0.00965 0.00039 0.00330 87 4ZZ -0.01271 -0.00096 0.00361 -0.00013 -0.00413 88 4XY -0.01175 0.01021 -0.01059 -0.00035 -0.00798 89 4XZ 0.00010 -0.00007 0.00021 -0.00575 0.00011 90 4YZ -0.00008 -0.00002 -0.00031 0.01310 -0.00019 91 11 H 1S -0.01841 -0.01435 0.02702 0.05227 -0.00072 92 2S -0.40613 0.17381 0.49863 0.71089 0.28364 93 3PX -0.00816 0.00287 -0.00316 0.00284 -0.00199 94 3PY 0.00275 0.00136 -0.00014 0.00342 0.00364 95 3PZ -0.00586 0.00119 0.00371 0.00198 -0.00026 96 12 H 1S -0.01853 -0.01432 0.02907 -0.05101 0.00013 97 2S -0.40699 0.17287 0.52702 -0.68611 0.29513 98 3PX -0.00817 0.00285 -0.00305 -0.00301 -0.00194 99 3PY 0.00284 0.00133 -0.00007 -0.00337 0.00371 100 3PZ 0.00581 -0.00121 -0.00379 0.00188 0.00016 101 13 H 1S -0.01225 0.05316 -0.04665 -0.00088 0.03505 102 2S -0.35789 0.40074 -0.58859 -0.00864 0.67727 103 3PX -0.00284 -0.00243 -0.00012 -0.00003 -0.00459 104 3PY 0.00933 -0.00116 0.00478 0.00007 0.00041 105 3PZ -0.00008 0.00000 0.00006 -0.00504 0.00004 106 14 C 1S -0.04041 -0.00778 -0.01654 0.00024 0.07174 107 2S 0.06597 -0.00427 0.05864 0.00020 -0.13160 108 2PX 0.05822 -0.22408 -0.16828 -0.00143 0.20122 109 2PY 0.19030 0.08099 -0.17824 -0.00470 0.13079 110 2PZ -0.00149 -0.00133 0.00642 -0.25425 0.00091 111 3S 0.59163 0.26375 -0.03589 -0.00783 -0.82913 112 3PX 0.11970 -0.66088 -0.33115 -0.00201 0.41667 113 3PY 0.42645 0.14102 -0.37113 -0.01046 0.23133 114 3PZ -0.00325 -0.00264 0.01466 -0.58566 0.00234 115 4XX 0.00159 0.01381 -0.00705 -0.00005 0.01548 116 4YY -0.00464 -0.01266 -0.00110 0.00014 0.00374 117 4ZZ -0.01436 -0.00773 0.00344 -0.00007 -0.00725 118 4XY 0.00677 -0.02653 -0.00508 0.00010 0.01019 119 4XZ -0.00006 0.00021 -0.00017 0.00983 -0.00015 120 4YZ -0.00006 0.00010 -0.00018 0.01026 -0.00013 121 15 H 1S -0.01595 -0.00924 0.02582 -0.03944 0.00362 122 2S -0.49959 -0.21159 0.29343 -0.70246 0.25886 123 3PX 0.00594 -0.01197 -0.00498 0.00095 0.00441 124 3PY 0.00292 0.00004 -0.00354 -0.00339 0.00505 125 3PZ 0.00710 0.00194 -0.00229 0.00201 0.00067 126 16 H 1S -0.01594 -0.00899 0.02414 0.04061 0.00321 127 2S -0.49878 -0.20784 0.26418 0.71903 0.24899 128 3PX 0.00594 -0.01194 -0.00495 -0.00105 0.00444 129 3PY 0.00282 0.00004 -0.00364 0.00333 0.00499 130 3PZ -0.00713 -0.00192 0.00225 0.00206 -0.00076 131 17 O 1S -0.02958 -0.08609 0.00156 -0.00013 -0.03539 132 2S 0.05683 0.13160 0.00671 0.00032 0.05299 133 2PX 0.04231 0.08521 -0.00482 0.00045 0.03632 134 2PY -0.04407 0.23654 0.02668 0.00081 0.02348 135 2PZ -0.00003 -0.00226 -0.00106 0.05001 -0.00100 136 3S 0.26765 1.02403 -0.03717 0.00102 0.39514 137 3PX 0.05051 0.16461 0.01996 0.00110 0.04457 138 3PY -0.03938 0.39447 0.05884 0.00191 0.05471 139 3PZ -0.00018 -0.00375 -0.00259 0.11344 -0.00189 140 4XX -0.01066 -0.03494 0.01283 0.00006 -0.02723 141 4YY -0.00282 -0.02038 -0.00217 -0.00003 -0.00208 142 4ZZ -0.00948 -0.03504 0.00145 -0.00005 -0.01135 143 4XY -0.00719 0.00152 -0.00112 0.00001 -0.00190 144 4XZ 0.00008 0.00000 -0.00014 0.00602 0.00001 145 4YZ -0.00005 -0.00018 0.00000 0.00114 -0.00009 146 18 H 1S -0.06288 -0.10021 0.02279 -0.00028 -0.09217 147 2S -0.32478 -0.94868 0.06608 -0.00176 -0.46857 148 3PX -0.00327 -0.00765 0.00328 0.00001 -0.00830 149 3PY -0.00339 -0.00582 -0.00178 -0.00002 0.00020 150 3PZ 0.00004 0.00009 -0.00005 0.00282 -0.00001 31 32 33 34 35 V V V V V Eigenvalues -- -0.04476 -0.02453 -0.01984 -0.01404 -0.00497 1 1 N 1S 0.01326 0.01224 0.00002 -0.00167 -0.01016 2 2S -0.01586 -0.01726 -0.00001 -0.00697 0.00340 3 2PX 0.23859 0.06928 0.00004 -0.27544 0.22361 4 2PY -0.19160 -0.18504 -0.00232 -0.25919 -0.09228 5 2PZ 0.00155 0.00112 -0.32203 0.00182 0.00470 6 3S -0.21363 -0.20218 -0.00042 0.08074 0.19796 7 3PX 0.51577 0.19345 -0.00001 -0.77224 0.85527 8 3PY -0.42900 -0.46360 -0.00660 -0.75796 -0.34607 9 3PZ 0.00336 0.00254 -0.90558 0.00566 0.01878 10 4XX 0.01137 0.01461 -0.00003 0.00251 -0.00436 11 4YY 0.01532 0.00688 -0.00024 0.01015 0.00928 12 4ZZ -0.01539 -0.01435 0.00029 -0.01862 -0.01472 13 4XY -0.02606 0.00107 -0.00004 0.01214 -0.00624 14 4XZ 0.00016 -0.00009 -0.00353 0.00018 0.00364 15 4YZ -0.00027 -0.00020 -0.01966 -0.00030 -0.00036 16 2 C 1S -0.00112 0.07785 0.10818 0.01822 -0.01483 17 2S -0.00039 -0.11521 -0.15079 -0.01702 0.01634 18 2PX 0.09350 -0.01784 0.01358 0.10784 -0.10849 19 2PY -0.15811 0.04457 -0.09280 -0.04087 -0.06550 20 2PZ -0.01975 0.01786 -0.00191 -0.09445 -0.05094 21 3S 0.08356 -1.21448 -1.76716 -0.34559 0.21138 22 3PX 0.28844 -0.15800 0.06600 0.40451 -0.53760 23 3PY -0.41267 0.00886 -0.32043 -0.11842 -0.10571 24 3PZ -0.05388 0.07354 -0.13488 -0.37057 -0.18219 25 4XX -0.00837 0.00318 0.00114 -0.00389 -0.00578 26 4YY -0.00673 -0.00128 0.01532 -0.01163 -0.00906 27 4ZZ 0.01341 0.01912 0.00494 0.01388 0.00398 28 4XY 0.01226 -0.00462 0.00333 0.00081 -0.01382 29 4XZ 0.00926 0.00258 0.00086 -0.01186 0.01065 30 4YZ -0.00258 -0.00600 0.01011 0.00317 0.00148 31 3 H 1S -0.08592 0.01041 0.01549 -0.02113 0.02555 32 2S -0.75415 0.62070 0.45376 -0.34208 0.31533 33 3PX -0.00285 0.00351 0.00041 -0.00025 -0.00181 34 3PY 0.00110 -0.00229 -0.00492 0.00200 -0.00071 35 3PZ -0.00051 0.00420 -0.00381 -0.00786 0.00434 36 4 H 1S 0.01675 -0.02421 0.03729 -0.02135 -0.06334 37 2S 0.01926 0.33948 0.61566 0.39950 -0.70125 38 3PX 0.00374 -0.00478 -0.00048 -0.00139 0.00074 39 3PY -0.00477 -0.00088 -0.00619 0.00114 0.00529 40 3PZ -0.00278 0.00253 -0.00455 0.00350 -0.00671 41 5 H 1S 0.03819 0.07110 -0.00884 0.02103 0.00506 42 2S 0.31045 0.62240 0.79978 -0.05601 -0.13314 43 3PX 0.00232 -0.00334 0.00060 0.00606 -0.01066 44 3PY -0.00275 -0.00190 0.00421 -0.00757 -0.00411 45 3PZ -0.00432 -0.00537 -0.00386 -0.00564 -0.00290 46 6 C 1S -0.00104 0.07743 -0.10859 0.01801 -0.01704 47 2S -0.00052 -0.11467 0.15137 -0.01668 0.02130 48 2PX 0.09336 -0.01817 -0.01390 0.10934 -0.08597 49 2PY -0.15776 0.04463 0.09221 -0.03943 -0.07139 50 2PZ 0.02212 -0.01779 -0.00338 0.09488 0.05882 51 3S 0.08231 -1.20728 1.77383 -0.34277 0.23940 52 3PX 0.28795 -0.15945 -0.06665 0.41038 -0.45364 53 3PY -0.41142 0.00867 0.31755 -0.11265 -0.13350 54 3PZ 0.06011 -0.07223 -0.13986 0.37147 0.20145 55 4XX -0.00839 0.00315 -0.00118 -0.00390 -0.00667 56 4YY -0.00663 -0.00116 -0.01506 -0.01175 -0.00941 57 4ZZ 0.01335 0.01892 -0.00528 0.01393 0.00422 58 4XY 0.01207 -0.00477 -0.00331 0.00133 -0.00957 59 4XZ -0.00943 -0.00248 0.00089 0.01176 -0.01146 60 4YZ 0.00294 0.00637 0.01027 -0.00266 -0.00127 61 7 H 1S -0.08577 0.01060 -0.01551 -0.02223 0.00893 62 2S -0.75263 0.62029 -0.45666 -0.35049 0.18144 63 3PX -0.00284 0.00350 -0.00045 -0.00025 -0.00215 64 3PY 0.00110 -0.00236 0.00485 0.00220 -0.00007 65 3PZ 0.00050 -0.00415 -0.00387 0.00779 -0.00458 66 8 H 1S 0.03816 0.07097 0.00861 0.02108 0.00589 67 2S 0.31106 0.61733 -0.80206 -0.05602 -0.14149 68 3PX 0.00232 -0.00336 -0.00061 0.00611 -0.00980 69 3PY -0.00267 -0.00186 -0.00427 -0.00748 -0.00443 70 3PZ 0.00437 0.00538 -0.00381 0.00575 0.00296 71 9 H 1S 0.01661 -0.02463 -0.03738 -0.02036 -0.05151 72 2S 0.01899 0.33572 -0.61978 0.40497 -0.63238 73 3PX 0.00374 -0.00477 0.00051 -0.00138 0.00106 74 3PY -0.00472 -0.00089 0.00613 0.00103 0.00434 75 3PZ 0.00285 -0.00252 -0.00462 -0.00350 0.00712 76 10 C 1S -0.10726 -0.05465 0.00014 0.01284 0.03780 77 2S 0.17535 0.07300 -0.00019 -0.01484 -0.08222 78 2PX 0.16490 0.08106 0.00013 0.09492 0.24954 79 2PY -0.15893 -0.01069 0.00089 0.16409 -0.10361 80 2PZ 0.00157 0.00084 0.13501 -0.00299 -0.01549 81 3S 1.42694 0.87173 -0.00231 -0.22699 -0.45210 82 3PX 0.49370 0.20030 0.00041 0.36922 0.80276 83 3PY -0.35194 -0.23474 0.00300 0.65864 -0.33850 84 3PZ 0.00370 0.00403 0.36258 -0.01136 -0.06234 85 4XX -0.00593 -0.01852 0.00006 0.00473 0.01320 86 4YY -0.01139 0.00133 0.00007 0.01510 0.00233 87 4ZZ -0.00522 0.00657 -0.00008 -0.01852 0.00817 88 4XY 0.01760 0.00206 -0.00009 0.00641 0.01939 89 4XZ -0.00014 -0.00002 -0.01512 -0.00009 -0.00046 90 4YZ 0.00001 0.00001 0.00526 -0.00010 0.00281 91 11 H 1S -0.01758 0.02621 0.02688 -0.02499 0.01660 92 2S -0.38839 -0.20565 -0.31271 -0.36202 0.45190 93 3PX 0.00850 -0.00064 -0.00750 0.00205 0.00947 94 3PY -0.00544 -0.00415 0.00049 0.00776 0.00021 95 3PZ -0.00122 -0.00022 -0.00278 -0.00707 0.00471 96 12 H 1S -0.01722 0.02646 -0.02700 -0.02654 -0.00206 97 2S -0.38636 -0.20097 0.31454 -0.37529 0.30355 98 3PX 0.00849 -0.00063 0.00754 0.00208 0.00977 99 3PY -0.00540 -0.00413 -0.00052 0.00779 -0.00104 100 3PZ 0.00132 0.00026 -0.00279 0.00694 -0.00475 101 13 H 1S 0.03652 -0.05985 0.00029 0.04918 0.08948 102 2S -0.32272 -0.34006 0.00138 0.89471 0.89244 103 3PX 0.00611 0.00513 -0.00001 -0.00053 -0.00372 104 3PY -0.00183 -0.00650 0.00004 -0.00516 -0.00698 105 3PZ 0.00002 0.00007 0.00423 -0.00002 -0.00070 106 14 C 1S 0.04362 -0.09778 0.00016 -0.04794 0.01938 107 2S -0.07110 0.16108 -0.00026 0.06597 0.00538 108 2PX 0.04431 0.01400 -0.00002 -0.24969 0.04240 109 2PY -0.02138 0.12177 0.00099 -0.09595 0.15114 110 2PZ -0.00002 -0.00127 0.14804 0.00202 0.01579 111 3S -0.63060 1.46138 -0.00229 0.87136 -0.37863 112 3PX 0.04940 0.00816 -0.00055 -0.81362 -0.02161 113 3PY -0.03156 0.26648 0.00235 -0.17160 0.91701 114 3PZ -0.00026 -0.00299 0.33752 0.00522 0.04004 115 4XX -0.00588 -0.00639 0.00000 -0.00887 0.00517 116 4YY 0.01268 -0.00510 0.00013 0.00373 0.01066 117 4ZZ 0.00260 -0.00979 -0.00012 0.00212 -0.02690 118 4XY 0.00513 0.00392 0.00010 -0.02044 0.00013 119 4XZ -0.00003 0.00000 0.01513 0.00012 -0.00076 120 4YZ -0.00006 0.00002 0.00939 -0.00020 -0.00244 121 15 H 1S 0.03040 -0.03491 -0.03870 -0.00304 -0.04965 122 2S 0.34891 -0.86080 0.28958 -0.22998 -0.33593 123 3PX 0.00117 0.00181 -0.00748 -0.00802 -0.00088 124 3PY 0.00222 -0.00246 -0.00099 -0.00166 0.00929 125 3PZ -0.00145 0.00549 -0.00307 0.00005 0.00784 126 16 H 1S 0.03048 -0.03450 0.03877 -0.00410 -0.06309 127 2S 0.34994 -0.85769 -0.28715 -0.23940 -0.45263 128 3PX 0.00118 0.00186 0.00747 -0.00807 -0.00164 129 3PY 0.00224 -0.00250 0.00097 -0.00174 0.00823 130 3PZ 0.00143 -0.00546 -0.00309 -0.00004 -0.00816 131 17 O 1S -0.02578 0.01529 -0.00006 0.01616 -0.01123 132 2S 0.04224 -0.03782 0.00013 -0.01458 -0.01509 133 2PX 0.06137 0.12378 -0.00032 -0.13479 -0.15132 134 2PY -0.00745 0.00213 -0.00017 0.00292 -0.00906 135 2PZ -0.00010 -0.00009 -0.02031 0.00030 -0.00157 136 3S 0.29344 -0.09702 0.00058 -0.20081 0.30543 137 3PX 0.04981 0.23255 -0.00066 -0.20034 -0.42414 138 3PY 0.05845 -0.06046 -0.00028 0.03377 0.02142 139 3PZ -0.00064 0.00027 -0.05883 -0.00005 -0.00703 140 4XX -0.00418 0.00012 0.00001 0.02629 -0.00585 141 4YY -0.01246 0.00763 0.00004 -0.00374 -0.00456 142 4ZZ -0.00957 -0.00478 -0.00007 0.00967 -0.02222 143 4XY -0.00006 0.00548 -0.00004 -0.00114 -0.00805 144 4XZ 0.00001 -0.00004 -0.00365 -0.00010 -0.00073 145 4YZ 0.00002 -0.00011 0.00469 0.00012 0.00005 146 18 H 1S -0.03025 -0.00675 0.00005 0.09121 0.03888 147 2S -0.29922 -0.26674 0.00058 0.61925 0.43217 148 3PX -0.00203 0.00214 0.00000 0.00942 -0.00170 149 3PY -0.00457 -0.00059 -0.00001 0.00022 0.00407 150 3PZ 0.00005 0.00003 -0.00041 -0.00005 -0.00017 36 37 38 39 40 V V V V V Eigenvalues -- -0.00461 0.00335 0.01531 0.02203 0.04011 1 1 N 1S -0.00092 -0.01263 0.00008 -0.00847 -0.00001 2 2S 0.00032 0.01814 -0.00017 0.01379 0.00002 3 2PX 0.01596 -0.02851 -0.00035 0.05680 -0.00022 4 2PY -0.00834 0.23914 0.00299 -0.12629 0.00022 5 2PZ -0.04896 -0.00183 0.29240 0.00256 -0.00596 6 3S 0.01817 0.19622 -0.00102 0.11731 0.00023 7 3PX 0.06360 -0.03434 -0.00077 0.19028 -0.00062 8 3PY -0.03104 0.67852 0.00874 -0.41842 0.00081 9 3PZ -0.19320 -0.00476 0.82966 0.00782 0.01407 10 4XX -0.00048 -0.02949 0.00002 -0.00583 0.00000 11 4YY 0.00094 0.03223 0.00017 -0.00356 -0.00004 12 4ZZ -0.00136 -0.01148 -0.00015 0.00499 0.00004 13 4XY -0.00075 0.00011 -0.00014 0.00705 -0.00004 14 4XZ -0.04377 0.00017 -0.01438 -0.00016 -0.00290 15 4YZ 0.00176 -0.00040 0.00850 0.00013 -0.00255 16 2 C 1S -0.01637 0.00149 0.03119 0.02534 -0.00247 17 2S 0.03407 -0.01145 -0.06315 -0.02455 -0.00374 18 2PX 0.13056 -0.06075 0.11212 -0.18699 0.09929 19 2PY -0.04719 -0.05437 0.15768 0.09237 0.21817 20 2PZ -0.04963 0.17297 0.20221 -0.05234 -0.18365 21 3S 0.21875 -0.01273 -0.48300 -0.48546 0.08125 22 3PX 0.47923 -0.08575 0.31561 -0.48794 0.33948 23 3PY -0.19928 -0.33742 0.62094 0.19912 0.66781 24 3PZ -0.12906 0.68401 0.52026 -0.28777 -0.51815 25 4XX -0.00610 -0.01461 0.02291 0.00554 0.00772 26 4YY -0.00280 0.00369 -0.00114 -0.00025 -0.00169 27 4ZZ 0.00157 0.01497 -0.00471 -0.00018 -0.00717 28 4XY 0.02628 0.00130 0.00696 -0.00426 0.00676 29 4XZ 0.00665 0.00026 0.00088 0.00260 -0.00005 30 4YZ 0.00041 -0.02055 -0.01185 0.00676 0.00659 31 3 H 1S -0.10152 -0.04296 0.02729 0.03464 -0.00019 32 2S -0.81729 -0.12794 0.25646 0.90508 0.13752 33 3PX -0.00227 -0.00184 0.00686 0.00417 0.00442 34 3PY 0.00439 -0.00358 0.00581 -0.00382 0.00472 35 3PZ 0.00176 0.00929 0.00568 0.00102 -0.00369 36 4 H 1S 0.06742 -0.03173 0.08034 -0.00306 0.06321 37 2S 0.36123 -0.38441 0.98093 -0.18245 0.88818 38 3PX 0.00209 0.00426 -0.00895 -0.00227 -0.00554 39 3PY -0.00609 -0.00295 0.00258 0.00495 0.00071 40 3PZ -0.00349 0.00695 0.00436 -0.00556 -0.00525 41 5 H 1S 0.00540 0.11538 0.01404 -0.02197 -0.07184 42 2S -0.08549 0.97558 0.34005 -0.25681 -1.14967 43 3PX 0.00453 0.00035 0.00301 -0.00163 0.00414 44 3PY -0.00274 0.00332 0.00840 -0.00145 -0.00185 45 3PZ -0.00014 -0.00275 0.00045 0.00049 0.00539 46 6 C 1S 0.01370 0.00144 -0.03163 0.02499 0.00257 47 2S -0.03085 -0.01132 0.06370 -0.02385 0.00359 48 2PX -0.14586 -0.05954 -0.10990 -0.18856 -0.09829 49 2PY 0.03391 -0.05735 -0.15565 0.09052 -0.22106 50 2PZ -0.04122 -0.17188 0.20421 0.05255 -0.18041 51 3S -0.18107 -0.01216 0.49037 -0.48002 -0.08291 52 3PX -0.55649 -0.08137 -0.30932 -0.49290 -0.33705 53 3PY 0.17377 -0.34949 -0.61490 0.19393 -0.67683 54 3PZ -0.10003 -0.67790 0.52699 0.28881 -0.50878 55 4XX 0.00495 -0.01463 -0.02299 0.00528 -0.00775 56 4YY 0.00117 0.00425 0.00079 -0.00041 0.00190 57 4ZZ -0.00072 0.01440 0.00504 0.00008 0.00701 58 4XY -0.02807 0.00150 -0.00690 -0.00442 -0.00675 59 4XZ 0.00545 -0.00032 0.00105 -0.00250 0.00007 60 4YZ 0.00020 0.02076 -0.01169 -0.00687 0.00673 61 7 H 1S 0.10387 -0.04367 -0.02792 0.03436 0.00000 62 2S 0.85149 -0.13425 -0.26757 0.90173 -0.13992 63 3PX 0.00192 -0.00185 -0.00690 0.00408 -0.00442 64 3PY -0.00442 -0.00369 -0.00568 -0.00392 -0.00477 65 3PZ 0.00116 -0.00924 0.00578 -0.00091 -0.00363 66 8 H 1S -0.00388 0.11545 -0.01387 -0.02192 0.07211 67 2S 0.06623 0.97547 -0.33795 -0.25670 1.15236 68 3PX -0.00612 0.00039 -0.00298 -0.00167 -0.00414 69 3PY 0.00199 0.00336 -0.00838 -0.00152 0.00194 70 3PZ 0.00037 0.00270 0.00059 -0.00044 0.00536 71 9 H 1S -0.07721 -0.03113 -0.08035 -0.00421 -0.06316 72 2S -0.47080 -0.38015 -0.97956 -0.19698 -0.88509 73 3PX -0.00192 0.00426 0.00900 -0.00216 0.00554 74 3PY 0.00684 -0.00311 -0.00256 0.00501 -0.00084 75 3PZ -0.00254 -0.00689 0.00434 0.00551 -0.00528 76 10 C 1S 0.00334 -0.00741 0.00033 -0.05702 0.00005 77 2S -0.00703 0.01846 -0.00031 0.04580 -0.00005 78 2PX 0.02063 -0.05456 0.00026 -0.02019 -0.00048 79 2PY -0.00474 0.22934 -0.00127 0.16406 -0.00004 80 2PZ 0.19468 -0.00252 -0.06108 -0.00132 0.05128 81 3S -0.04114 0.15252 -0.00652 1.17915 -0.00100 82 3PX 0.06632 -0.19783 -0.00110 0.34515 -0.00203 83 3PY -0.01362 0.69995 -0.00601 0.43869 0.00029 84 3PZ 0.78562 -0.00825 -0.49589 -0.00534 0.18973 85 4XX 0.00122 0.02813 0.00003 0.00042 -0.00002 86 4YY -0.00025 -0.01562 0.00009 -0.00249 -0.00007 87 4ZZ 0.00097 -0.02047 -0.00002 -0.01458 0.00009 88 4XY 0.00162 0.00016 0.00010 0.00932 -0.00005 89 4XZ 0.00364 -0.00003 0.01566 0.00001 -0.00138 90 4YZ -0.03396 0.00007 0.00547 -0.00011 -0.00442 91 11 H 1S -0.11532 -0.07571 0.03389 -0.05499 -0.02150 92 2S -0.86841 -0.62742 0.41765 -0.82373 -0.20159 93 3PX 0.00274 -0.00111 0.00546 0.00358 -0.00235 94 3PY -0.00716 -0.00001 0.00210 0.00205 -0.00457 95 3PZ 0.00082 -0.00506 -0.00217 -0.00656 0.00212 96 12 H 1S 0.11571 -0.07645 -0.03342 -0.05514 0.02164 97 2S 0.92295 -0.63296 -0.40955 -0.82574 0.20480 98 3PX -0.00117 -0.00108 -0.00547 0.00353 0.00230 99 3PY 0.00722 0.00003 -0.00215 0.00217 0.00459 100 3PZ 0.00004 0.00506 -0.00220 0.00651 0.00203 101 13 H 1S 0.00791 0.07309 -0.00011 0.04764 -0.00026 102 2S 0.08088 0.38062 0.00049 0.16223 -0.00282 103 3PX -0.00035 -0.00969 -0.00002 0.00092 0.00001 104 3PY -0.00048 0.01039 -0.00010 0.00256 -0.00001 105 3PZ 0.00934 -0.00012 -0.01059 -0.00008 -0.00168 106 14 C 1S 0.00139 0.03181 -0.00030 0.07330 -0.00016 107 2S 0.00064 -0.05510 0.00054 -0.13493 0.00028 108 2PX 0.00215 0.03268 0.00041 -0.12597 -0.00001 109 2PY 0.01032 0.10978 -0.00036 -0.12104 0.00253 110 2PZ -0.20525 0.00001 -0.12689 0.00059 0.26303 111 3S -0.02706 -0.45155 0.00414 -1.08629 0.00267 112 3PX -0.00555 0.17805 0.00066 -0.22465 -0.00062 113 3PY 0.06931 0.24848 -0.00173 -0.25579 0.00615 114 3PZ -0.56691 0.00034 -0.51177 0.00012 0.69052 115 4XX 0.00042 0.01802 -0.00003 0.00910 0.00000 116 4YY 0.00118 -0.00617 0.00012 0.00728 -0.00008 117 4ZZ -0.00252 -0.01267 -0.00020 0.00257 0.00003 118 4XY -0.00007 -0.00681 0.00005 -0.01515 0.00001 119 4XZ 0.00920 0.00002 -0.00127 0.00012 0.00181 120 4YZ 0.02572 -0.00016 0.01227 0.00004 -0.00554 121 15 H 1S -0.08585 -0.02873 -0.03565 0.04380 0.03955 122 2S -0.74420 -0.00516 -0.51276 0.73975 0.79090 123 3PX -0.00464 0.00089 0.00211 -0.00555 0.00022 124 3PY -0.00504 0.00041 -0.00594 0.00384 0.00634 125 3PZ 0.00192 0.00156 -0.00160 -0.00346 -0.00041 126 16 H 1S 0.07646 -0.02933 0.03499 0.04413 -0.03970 127 2S 0.67844 -0.01054 0.50600 0.74296 -0.79541 128 3PX 0.00435 0.00084 -0.00207 -0.00554 -0.00022 129 3PY 0.00644 0.00033 0.00589 0.00393 -0.00635 130 3PZ 0.00054 -0.00156 -0.00174 0.00338 -0.00035 131 17 O 1S -0.00071 -0.00470 0.00011 -0.01974 -0.00004 132 2S -0.00142 0.02548 -0.00010 0.01005 0.00013 133 2PX -0.01382 -0.14673 -0.00037 -0.01075 -0.00012 134 2PY -0.00093 -0.01892 -0.00015 0.17877 -0.00014 135 2PZ 0.02136 0.00020 0.10721 -0.00093 -0.01388 136 3S 0.02181 -0.02862 -0.00198 0.35076 0.00036 137 3PX -0.03663 -0.23922 -0.00102 -0.00582 -0.00026 138 3PY 0.00202 -0.03065 -0.00029 0.22785 -0.00075 139 3PZ 0.08925 0.00024 0.12222 -0.00147 -0.10327 140 4XX -0.00029 -0.00353 0.00010 -0.01843 0.00003 141 4YY -0.00037 0.01012 0.00014 -0.00970 0.00009 142 4ZZ -0.00165 0.00544 -0.00006 -0.01076 -0.00007 143 4XY -0.00060 -0.00258 0.00000 0.01194 -0.00004 144 4XZ 0.00980 0.00000 0.01086 -0.00004 -0.00437 145 4YZ -0.00248 -0.00002 0.00760 0.00000 0.00502 146 18 H 1S 0.00381 0.00252 0.00000 -0.01016 0.00004 147 2S 0.04167 0.33127 0.00349 -0.23421 0.00003 148 3PX -0.00007 -0.00156 0.00004 -0.00578 0.00001 149 3PY 0.00037 0.00553 0.00005 0.00312 0.00000 150 3PZ 0.00178 -0.00007 0.00681 0.00002 -0.00090 41 42 43 44 45 V V V V V Eigenvalues -- 0.05272 0.06478 0.29045 0.29934 0.30280 1 1 N 1S -0.00006 0.01953 0.00219 0.00008 0.00860 2 2S 0.00008 -0.01724 0.05094 -0.00053 -0.05350 3 2PX 0.00028 -0.04334 0.12017 0.00146 0.15902 4 2PY -0.00001 -0.03550 0.07301 -0.00222 -0.08425 5 2PZ -0.05227 0.00048 -0.00062 -0.14775 0.00222 6 3S 0.00094 -0.33477 -0.32188 0.00064 0.06656 7 3PX 0.00153 -0.39231 -0.53680 -0.00830 -0.89607 8 3PY -0.00025 0.02531 -0.60663 0.00795 0.12342 9 3PZ -0.09634 0.00034 0.00609 0.75304 -0.00827 10 4XX -0.00003 0.01498 -0.09438 0.00016 0.00667 11 4YY -0.00005 0.00628 0.01607 -0.00142 0.00844 12 4ZZ 0.00003 -0.00441 0.09409 0.00121 -0.02014 13 4XY -0.00001 -0.00255 -0.02984 -0.00100 -0.10164 14 4XZ -0.00018 0.00005 0.00024 -0.00310 0.00078 15 4YZ -0.00168 -0.00013 0.00045 -0.11115 0.00078 16 2 C 1S -0.01203 -0.01348 0.00545 -0.00353 0.00011 17 2S 0.01970 0.01907 0.11660 -0.19277 -0.01721 18 2PX 0.21122 -0.07942 -0.07962 0.15892 -0.23121 19 2PY -0.14318 -0.10249 -0.10537 -0.35846 0.14584 20 2PZ 0.02961 0.00543 0.37706 -0.29913 -0.11120 21 3S 0.21273 0.32241 -0.42989 0.76311 0.04815 22 3PX 0.68203 -0.23169 0.12345 -0.21264 0.42354 23 3PY -0.42190 -0.12350 0.06041 0.64996 -0.17465 24 3PZ 0.11984 0.03377 -0.66508 0.56499 0.16232 25 4XX -0.00934 0.00149 0.04394 0.00454 -0.01824 26 4YY 0.00069 -0.00440 0.01767 0.00953 -0.00154 27 4ZZ 0.00470 0.00257 -0.04051 -0.03478 0.01860 28 4XY 0.01237 0.00145 0.02400 -0.02200 0.05471 29 4XZ -0.00077 -0.00210 0.00711 0.00764 0.02214 30 4YZ 0.00038 0.00044 0.03809 0.02065 -0.01714 31 3 H 1S -0.09000 0.00691 0.03385 0.17259 -0.22431 32 2S -1.17675 -0.00917 0.01768 -0.12202 0.02082 33 3PX -0.00535 -0.00294 0.00701 -0.01199 0.01043 34 3PY 0.00296 -0.00111 0.01126 0.00443 -0.00353 35 3PZ 0.00245 -0.00278 -0.01070 -0.00554 0.00746 36 4 H 1S 0.02999 -0.02272 0.16229 0.00137 0.11946 37 2S 0.35879 -0.55046 -0.02798 -0.05718 0.03048 38 3PX 0.00286 0.00050 -0.00191 -0.00316 0.01091 39 3PY -0.00608 0.00512 0.00967 0.00286 -0.01269 40 3PZ -0.00034 0.00022 -0.01064 -0.01258 -0.00061 41 5 H 1S 0.02630 -0.01671 -0.27165 -0.08185 0.11174 42 2S 0.38829 0.05254 0.11066 -0.07555 -0.05485 43 3PX 0.00862 0.00256 0.00652 -0.00979 0.01255 44 3PY -0.00167 -0.00101 0.01471 0.00227 -0.00463 45 3PZ -0.00295 -0.00198 -0.00450 0.00398 0.00617 46 6 C 1S 0.01224 -0.01335 0.00550 0.00355 0.00008 47 2S -0.02006 0.01902 0.11751 0.19207 -0.02080 48 2PX -0.21098 -0.08078 -0.07858 -0.16362 -0.22711 49 2PY 0.14425 -0.10234 -0.10985 0.35681 0.14096 50 2PZ 0.02716 -0.00388 -0.37662 -0.30153 0.11472 51 3S -0.21664 0.32005 -0.43331 -0.76115 0.06239 52 3PX -0.68152 -0.23639 0.12196 0.22111 0.41805 53 3PY 0.42402 -0.12423 0.06802 -0.64479 -0.16532 54 3PZ 0.11235 -0.03112 0.66645 0.57015 -0.17061 55 4XX 0.00936 0.00151 0.04389 -0.00504 -0.01821 56 4YY -0.00066 -0.00440 0.01660 -0.00898 -0.00081 57 4ZZ -0.00472 0.00260 -0.03922 0.03468 0.01751 58 4XY -0.01238 0.00143 0.02377 0.02311 0.05378 59 4XZ -0.00061 0.00207 -0.00755 0.00686 -0.02315 60 4YZ 0.00034 -0.00033 -0.03910 0.02186 0.01704 61 7 H 1S 0.09000 0.00721 0.03386 -0.17707 -0.22048 62 2S 1.17820 -0.00310 0.01781 0.12237 0.01813 63 3PX 0.00538 -0.00293 0.00699 0.01219 0.01017 64 3PY -0.00292 -0.00111 0.01146 -0.00460 -0.00354 65 3PZ 0.00245 0.00282 0.01044 -0.00566 -0.00733 66 8 H 1S -0.02601 -0.01676 -0.27121 0.08474 0.11024 67 2S -0.38638 0.05285 0.11103 0.07445 -0.05613 68 3PX -0.00864 0.00251 0.00648 0.01002 0.01233 69 3PY 0.00162 -0.00097 0.01479 -0.00234 -0.00468 70 3PZ -0.00298 0.00200 0.00427 0.00386 -0.00618 71 9 H 1S -0.02976 -0.02304 0.16143 0.00045 0.11889 72 2S -0.35546 -0.55464 -0.02740 0.05778 0.02964 73 3PX -0.00288 0.00050 -0.00197 0.00338 0.01080 74 3PY 0.00604 0.00513 0.00980 -0.00332 -0.01263 75 3PZ -0.00044 -0.00030 0.01048 -0.01254 0.00106 76 10 C 1S -0.00015 0.02204 -0.00132 0.00000 -0.00110 77 2S 0.00012 0.00843 -0.05512 0.00236 0.22471 78 2PX -0.00114 0.27717 -0.12099 0.00247 0.22674 79 2PY -0.00292 0.14068 0.06626 -0.00232 -0.54316 80 2PZ -0.28420 -0.00225 -0.00069 0.38751 0.00037 81 3S 0.00341 -0.67899 0.10378 -0.00918 -0.88149 82 3PX -0.00215 0.46237 0.30850 -0.00466 -0.45954 83 3PY -0.00791 0.48262 -0.05542 0.00485 0.98309 84 3PZ -0.72165 -0.00710 0.00017 -0.61183 -0.00151 85 4XX 0.00001 -0.00450 0.02163 0.00033 0.03527 86 4YY 0.00007 0.00739 -0.03546 0.00118 0.00025 87 4ZZ -0.00012 0.00484 0.00170 -0.00137 -0.02381 88 4XY -0.00005 0.00497 0.01641 0.00028 0.03937 89 4XZ -0.00224 -0.00007 -0.00022 -0.01484 -0.00020 90 4YZ 0.00671 0.00003 0.00041 0.07951 -0.00110 91 11 H 1S 0.04222 0.01794 -0.00613 0.26288 -0.14027 92 2S 0.86786 -0.14011 -0.02135 -0.05245 0.08654 93 3PX -0.00187 0.00366 0.00348 -0.00157 0.01338 94 3PY 0.00553 0.00095 -0.00490 0.00440 0.01273 95 3PZ 0.00260 -0.00155 0.00128 -0.01726 0.00360 96 12 H 1S -0.04240 0.01744 -0.00647 -0.26552 -0.13461 97 2S -0.86751 -0.14724 -0.02201 0.05411 0.08561 98 3PX 0.00183 0.00371 0.00354 0.00185 0.01337 99 3PY -0.00549 0.00093 -0.00497 -0.00445 0.01275 100 3PZ 0.00269 0.00156 -0.00120 -0.01729 -0.00343 101 13 H 1S -0.00022 0.03139 0.09052 0.00166 0.17265 102 2S -0.00523 1.19445 0.06201 0.00116 0.08115 103 3PX 0.00002 -0.00468 -0.00476 0.00008 0.00735 104 3PY -0.00002 -0.00724 0.00727 -0.00016 0.00221 105 3PZ -0.00533 0.00004 -0.00006 -0.02114 0.00020 106 14 C 1S 0.00027 -0.07659 -0.00241 -0.00010 -0.00968 107 2S -0.00047 0.12540 -0.27699 -0.00151 -0.15509 108 2PX -0.00063 0.22732 0.24449 0.00202 0.25563 109 2PY 0.00249 -0.27077 0.44781 0.00185 0.17604 110 2PZ 0.22086 0.00322 -0.00249 0.03324 -0.00143 111 3S -0.00376 1.05410 1.10172 0.00641 0.71325 112 3PX -0.00151 0.61779 -0.61519 -0.00540 -0.62560 113 3PY 0.00678 -1.10977 -1.03899 -0.00529 -0.48894 114 3PZ 0.49405 0.01108 0.00656 -0.15167 0.00466 115 4XX 0.00003 -0.00866 0.03455 -0.00017 -0.01111 116 4YY 0.00002 -0.01481 -0.03412 0.00045 0.00434 117 4ZZ -0.00007 0.02873 -0.00286 -0.00042 -0.00415 118 4XY -0.00008 0.02182 -0.01905 0.00030 0.00554 119 4XZ -0.00304 -0.00018 0.00021 0.03429 -0.00034 120 4YZ -0.00264 0.00035 0.00040 0.02933 -0.00031 121 15 H 1S 0.01595 0.03124 0.03864 -0.07631 0.02010 122 2S 0.60230 0.16466 -0.03977 -0.04843 -0.05992 123 3PX 0.00277 0.01039 -0.00085 -0.01192 0.00203 124 3PY 0.00278 -0.01194 -0.01220 -0.00603 -0.00212 125 3PZ -0.00328 -0.00890 0.00404 -0.00220 0.00289 126 16 H 1S -0.01611 0.03104 0.03964 0.07657 0.01905 127 2S -0.60257 0.15701 -0.04030 0.04737 -0.06073 128 3PX -0.00282 0.01039 -0.00084 0.01197 0.00183 129 3PY -0.00274 -0.01185 -0.01220 0.00599 -0.00224 130 3PZ -0.00331 0.00904 -0.00392 -0.00236 -0.00283 131 17 O 1S -0.00019 0.05383 0.00521 0.00009 0.00921 132 2S 0.00020 -0.06347 0.03375 -0.00109 -0.11566 133 2PX -0.00076 0.31558 -0.12141 0.00021 0.02790 134 2PY 0.00012 -0.15286 0.03964 0.00063 0.07194 135 2PZ -0.07435 0.00051 0.00024 -0.01182 -0.00005 136 3S 0.00313 -0.84253 -0.40692 0.00060 0.05888 137 3PX -0.00178 0.73237 0.24597 0.00054 0.07204 138 3PY 0.00042 -0.30827 0.01687 0.00057 0.02771 139 3PZ -0.10800 0.00101 -0.00004 0.03796 -0.00059 140 4XX -0.00008 0.01814 -0.04364 -0.00035 -0.03930 141 4YY -0.00014 0.01374 0.01923 -0.00018 -0.01970 142 4ZZ 0.00002 0.02651 0.03565 -0.00027 -0.02769 143 4XY -0.00002 -0.00302 0.00839 0.00010 0.00542 144 4XZ -0.00782 -0.00003 -0.00004 0.00137 -0.00005 145 4YZ -0.00756 0.00012 0.00018 0.00062 -0.00006 146 18 H 1S 0.00024 -0.05925 -0.05048 0.00036 0.02340 147 2S 0.00000 -0.54276 0.17075 0.00026 0.04403 148 3PX -0.00003 0.00411 0.00496 0.00001 0.00206 149 3PY -0.00001 -0.00937 -0.00247 -0.00006 -0.00705 150 3PZ -0.00548 0.00004 -0.00003 -0.00174 0.00009 46 47 48 49 50 V V V V V Eigenvalues -- 0.32441 0.33193 0.37568 0.42037 0.42697 1 1 N 1S 0.00005 -0.00527 0.03013 0.00883 -0.00150 2 2S -0.00058 0.05842 -0.54770 -0.05776 -0.00123 3 2PX 0.00026 0.08955 -0.04212 0.00579 -0.13852 4 2PY 0.00082 -0.17300 0.04629 0.00486 0.04697 5 2PZ 0.02151 0.00145 -0.00057 0.00031 -0.00016 6 3S 0.00230 -0.15867 2.19254 0.14522 0.03569 7 3PX -0.00097 -0.19972 0.26297 -0.43448 0.07051 8 3PY -0.00458 0.62766 -0.06723 0.12247 -0.56579 9 3PZ -0.26838 -0.00549 0.00100 -0.00228 0.00460 10 4XX -0.00030 0.04514 -0.03988 -0.05707 0.07409 11 4YY 0.00094 0.02310 -0.04541 0.01474 -0.00050 12 4ZZ -0.00076 -0.05847 -0.04515 0.03529 -0.07060 13 4XY -0.00008 -0.02393 -0.01746 0.09670 0.03294 14 4XZ 0.01677 0.00024 0.00016 -0.00069 -0.00026 15 4YZ 0.07355 -0.00055 -0.00011 0.00024 -0.00059 16 2 C 1S -0.00104 0.00557 -0.02503 -0.00991 0.00759 17 2S 0.11777 -0.11058 0.14999 0.06866 -0.02598 18 2PX 0.36976 -0.06131 0.03543 -0.18207 -0.16188 19 2PY 0.19782 -0.19473 0.21826 0.25002 -0.37733 20 2PZ 0.17838 -0.15957 0.43219 0.02999 0.03468 21 3S -0.28729 0.38288 -0.32256 0.09346 -0.31080 22 3PX -0.54204 0.08327 -0.09488 0.56482 0.49255 23 3PY -0.40916 0.28861 -0.28116 -0.65274 0.92135 24 3PZ -0.37630 0.32061 -0.64199 -0.06674 -0.13283 25 4XX -0.01108 0.01178 0.01218 -0.02851 0.03797 26 4YY 0.00100 -0.02498 -0.01347 0.01793 -0.03676 27 4ZZ 0.02684 0.01518 -0.02628 0.01416 -0.00974 28 4XY -0.04778 0.01420 -0.00123 0.00349 0.00942 29 4XZ 0.01629 0.00866 0.00585 -0.02835 -0.01089 30 4YZ -0.00029 0.00903 -0.01302 0.00270 -0.01737 31 3 H 1S 0.09583 -0.00893 -0.03187 -0.16613 0.08280 32 2S -0.04899 -0.04423 0.06460 -0.42743 0.08899 33 3PX -0.01641 0.00402 0.00161 0.00753 0.01570 34 3PY 0.00078 0.00808 0.00782 -0.01557 0.02245 35 3PZ 0.01114 -0.00163 0.00575 -0.00848 0.00365 36 4 H 1S -0.26028 0.07241 -0.02642 -0.09731 0.22826 37 2S 0.04735 -0.07887 0.01095 0.06818 0.48018 38 3PX -0.01696 0.00095 -0.00349 0.01586 0.00907 39 3PY -0.00563 0.00591 0.00312 -0.00398 0.01957 40 3PZ -0.00464 -0.00455 -0.00298 0.01092 -0.00152 41 5 H 1S 0.02671 -0.01040 -0.08970 0.00538 0.02536 42 2S -0.02135 0.00572 0.01888 0.07108 -0.18404 43 3PX -0.01964 0.00342 -0.00318 0.01197 0.00611 44 3PY -0.00199 -0.00562 0.00323 -0.00714 0.00958 45 3PZ -0.00230 -0.00640 -0.00434 0.01398 -0.02753 46 6 C 1S 0.00100 0.00556 -0.02504 -0.00989 0.00764 47 2S -0.11640 -0.11098 0.15032 0.06823 -0.02597 48 2PX -0.37002 -0.06259 0.03616 -0.18284 -0.16133 49 2PY -0.19396 -0.19332 0.21194 0.24903 -0.37813 50 2PZ 0.17859 0.16360 -0.43643 -0.03379 -0.02839 51 3S 0.28304 0.38421 -0.32325 0.09520 -0.31129 52 3PX 0.54232 0.08573 -0.09629 0.56633 0.49158 53 3PY 0.40142 0.28557 -0.27211 -0.64990 0.92399 54 3PZ -0.37795 -0.32701 0.64815 0.07581 0.11695 55 4XX 0.01127 0.01183 0.01214 -0.02848 0.03802 56 4YY -0.00082 -0.02522 -0.01314 0.01788 -0.03625 57 4ZZ -0.02711 0.01533 -0.02655 0.01425 -0.01016 58 4XY 0.04819 0.01426 -0.00143 0.00402 0.00972 59 4XZ 0.01543 -0.00882 -0.00592 0.02837 0.01064 60 4YZ -0.00083 -0.00829 0.01278 -0.00281 0.01796 61 7 H 1S -0.09599 -0.00923 -0.03165 -0.16645 0.08317 62 2S 0.04932 -0.04481 0.06463 -0.42737 0.08912 63 3PX 0.01651 0.00409 0.00154 0.00759 0.01570 64 3PY -0.00055 0.00813 0.00776 -0.01541 0.02241 65 3PZ 0.01115 0.00154 -0.00593 0.00876 -0.00407 66 8 H 1S -0.02761 -0.01051 -0.08981 0.00542 0.02600 67 2S 0.02181 0.00583 0.01863 0.07098 -0.18352 68 3PX 0.01969 0.00350 -0.00325 0.01202 0.00612 69 3PY 0.00206 -0.00551 0.00330 -0.00735 0.01002 70 3PZ -0.00234 0.00650 0.00428 -0.01383 0.02746 71 9 H 1S 0.26102 0.07357 -0.02729 -0.09692 0.22867 72 2S -0.04731 -0.07871 0.01086 0.06829 0.48004 73 3PX 0.01694 0.00103 -0.00353 0.01589 0.00902 74 3PY 0.00556 0.00601 0.00317 -0.00413 0.01955 75 3PZ -0.00470 0.00444 0.00295 -0.01089 0.00121 76 10 C 1S -0.00001 -0.00574 -0.02632 0.01353 0.00313 77 2S 0.00011 0.10538 0.14631 -0.08119 -0.04808 78 2PX 0.00026 0.36574 0.44989 -0.38786 -0.22680 79 2PY 0.00125 0.04570 -0.25986 0.04919 -0.25396 80 2PZ 0.24842 -0.00006 0.00183 -0.00057 0.00292 81 3S -0.00002 -0.42744 -0.09374 -0.49706 0.30189 82 3PX 0.00003 -0.62322 -0.70959 1.11527 0.61330 83 3PY -0.00211 -0.00812 0.34003 -0.15693 0.69952 84 3PZ -0.40000 -0.00036 -0.00194 0.00157 -0.00767 85 4XX 0.00020 -0.04914 -0.00820 -0.03220 0.00419 86 4YY 0.00021 -0.00277 -0.01330 0.00616 0.03456 87 4ZZ -0.00039 0.04580 0.00527 0.00624 -0.02799 88 4XY 0.00035 -0.02612 -0.00150 0.05687 -0.01406 89 4XZ 0.03095 0.00027 -0.00003 -0.00055 0.00017 90 4YZ 0.02124 0.00052 0.00014 -0.00001 -0.00060 91 11 H 1S 0.09358 0.09042 -0.07031 0.18025 -0.07344 92 2S 0.00218 0.00312 -0.01020 0.19020 -0.24950 93 3PX 0.01137 -0.01194 -0.00233 0.00567 0.00117 94 3PY -0.00660 -0.01486 -0.00393 0.01280 0.01916 95 3PZ -0.01101 0.00815 0.00122 0.00793 0.00250 96 12 H 1S -0.09443 0.09007 -0.06992 0.18031 -0.07374 97 2S -0.00202 0.00306 -0.00973 0.19019 -0.25063 98 3PX -0.01129 -0.01194 -0.00230 0.00574 0.00113 99 3PY 0.00646 -0.01499 -0.00397 0.01268 0.01916 100 3PZ -0.01112 -0.00793 -0.00111 -0.00811 -0.00294 101 13 H 1S 0.00059 -0.24193 -0.12359 0.29615 0.05727 102 2S 0.00000 0.11899 -0.06765 0.48416 0.38051 103 3PX -0.00003 -0.00482 -0.00610 0.01476 0.02281 104 3PY -0.00010 -0.01009 0.00034 -0.00737 0.01321 105 3PZ -0.01624 0.00007 0.00004 0.00008 -0.00014 106 14 C 1S -0.00007 0.03661 -0.01561 -0.01672 -0.01521 107 2S 0.00020 -0.27951 0.10742 -0.10221 -0.04840 108 2PX 0.00198 -0.58138 -0.39502 -0.47564 -0.24632 109 2PY -0.00218 0.48254 -0.24665 0.13345 -0.26082 110 2PZ -0.26818 -0.00381 0.00185 -0.00104 0.00188 111 3S 0.00140 0.06857 -0.41742 0.65221 0.39209 112 3PX -0.00344 0.78357 0.59882 1.18878 0.41886 113 3PY 0.00275 -0.61300 0.66586 -0.71021 1.18007 114 3PZ 0.42262 0.00478 -0.00489 0.00592 -0.00891 115 4XX -0.00005 -0.00395 -0.04402 0.07810 0.01701 116 4YY -0.00097 0.01023 0.00611 -0.04485 0.01022 117 4ZZ 0.00101 0.00062 -0.00635 -0.03190 -0.05571 118 4XY -0.00018 -0.02920 -0.01396 -0.01814 0.03665 119 4XZ -0.02966 0.00012 0.00014 0.00011 -0.00025 120 4YZ -0.07585 -0.00029 0.00001 0.00009 -0.00054 121 15 H 1S 0.22974 0.10628 -0.03417 -0.16660 -0.26917 122 2S -0.06359 0.08586 -0.04065 0.12565 -0.42202 123 3PX 0.00193 -0.00592 -0.00008 -0.00262 -0.00485 124 3PY 0.01305 -0.00771 0.00714 -0.01587 0.01293 125 3PZ 0.01414 0.00312 0.00153 0.01174 0.01357 126 16 H 1S -0.22942 0.10520 -0.03368 -0.16687 -0.26933 127 2S 0.06266 0.08622 -0.04107 0.12488 -0.42140 128 3PX -0.00189 -0.00597 -0.00008 -0.00255 -0.00479 129 3PY -0.01290 -0.00785 0.00714 -0.01606 0.01265 130 3PZ 0.01440 -0.00296 -0.00164 -0.01150 -0.01371 131 17 O 1S 0.00008 -0.01813 -0.01050 0.00778 -0.00477 132 2S -0.00040 0.11977 0.05387 0.08486 -0.19004 133 2PX -0.00020 -0.13924 0.03774 -0.03512 0.18614 134 2PY -0.00197 0.17813 -0.02602 -0.01543 0.05524 135 2PZ -0.19757 -0.00169 0.00026 -0.00073 -0.00083 136 3S 0.00067 -0.42379 0.09582 -0.81318 0.51886 137 3PX 0.00016 -0.01809 -0.18328 0.34633 -0.29061 138 3PY 0.00007 -0.03191 -0.02988 -0.17555 -0.11841 139 3PZ -0.02039 0.00029 0.00028 0.00117 0.00116 140 4XX 0.00010 -0.04097 0.03323 -0.05382 -0.06700 141 4YY -0.00033 -0.00197 -0.01280 0.02982 -0.06548 142 4ZZ 0.00016 0.05462 0.00451 0.08200 -0.06185 143 4XY -0.00031 0.07917 0.00141 0.03746 0.00051 144 4XZ -0.02618 -0.00059 0.00008 -0.00011 0.00016 145 4YZ -0.02233 0.00041 0.00018 0.00050 0.00013 146 18 H 1S 0.00071 0.04463 0.03036 -0.18687 0.01052 147 2S 0.00030 -0.14985 -0.10833 -0.17924 -0.13939 148 3PX 0.00011 -0.02163 -0.01177 -0.02914 -0.04494 149 3PY -0.00017 0.02606 0.00746 0.02439 0.00477 150 3PZ -0.01102 -0.00023 0.00001 -0.00023 0.00015 51 52 53 54 55 V V V V V Eigenvalues -- 0.47073 0.52046 0.55410 0.55675 0.57981 1 1 N 1S -0.00002 -0.00981 -0.00002 0.00337 -0.00745 2 2S 0.00028 -0.00399 0.00008 -0.00479 -0.01584 3 2PX -0.00036 -0.58890 0.00436 -0.35876 0.27158 4 2PY -0.00050 0.16666 -0.00119 -0.64567 -0.32281 5 2PZ -0.09769 -0.00172 -0.75566 -0.00157 0.00452 6 3S -0.00114 0.12328 0.00024 -0.02865 0.27402 7 3PX 0.00030 1.36740 -0.01125 0.90608 -0.70075 8 3PY -0.00388 -0.12954 0.00362 1.50711 0.87582 9 3PZ -0.42098 0.00259 1.85570 0.00468 -0.01241 10 4XX 0.00009 0.00071 0.00042 -0.04794 0.00075 11 4YY -0.00110 -0.03384 0.00058 0.01471 -0.03304 12 4ZZ 0.00107 0.01451 -0.00096 0.03805 0.01789 13 4XY 0.00001 -0.03753 0.00035 -0.02177 0.04322 14 4XZ 0.00851 0.00027 -0.00430 0.00022 -0.00032 15 4YZ -0.07988 0.00047 0.05166 0.00070 0.00026 16 2 C 1S 0.02232 -0.00532 0.03041 0.01592 0.01199 17 2S -0.00332 -0.05883 -0.10012 -0.02796 -0.01816 18 2PX 0.08383 -0.15184 -0.02036 0.21401 -0.47446 19 2PY 0.05004 0.07910 -0.14446 0.06812 0.06073 20 2PZ -0.38051 0.00205 0.04568 -0.09547 -0.03792 21 3S -0.61404 0.15575 0.69951 0.38629 0.11490 22 3PX -0.18666 0.29123 0.06751 -0.58981 1.35976 23 3PY -0.13880 -0.22374 0.73855 -0.07743 -0.04131 24 3PZ 1.08280 -0.06401 0.24569 0.54009 0.28983 25 4XX 0.00352 0.00390 -0.01068 0.01247 0.01670 26 4YY 0.02802 -0.00381 -0.00487 0.05206 0.03560 27 4ZZ -0.02056 -0.01955 0.10612 -0.00848 -0.02425 28 4XY -0.00885 0.03378 0.00512 0.04008 -0.06264 29 4XZ 0.00492 0.02152 0.00136 0.03109 -0.06286 30 4YZ -0.04292 0.00684 0.03166 0.05850 0.03391 31 3 H 1S 0.20192 -0.20081 0.00416 0.02035 0.23893 32 2S 0.16073 -0.15495 0.17042 0.20429 -0.82994 33 3PX 0.00275 0.01644 0.00944 -0.00863 0.03496 34 3PY -0.01751 0.01447 0.00513 -0.00087 -0.05183 35 3PZ 0.01081 0.03034 0.00081 0.00158 -0.04381 36 4 H 1S 0.13890 0.14756 0.02758 0.23001 0.02460 37 2S 0.06136 -0.09537 0.19280 -0.50407 0.67747 38 3PX -0.01504 0.00694 -0.00621 -0.02016 0.02604 39 3PY -0.02075 -0.01207 0.00471 -0.04543 0.01915 40 3PZ 0.00552 -0.02453 0.00312 -0.04218 0.01890 41 5 H 1S 0.32058 -0.05110 0.22386 -0.13564 -0.07875 42 2S 0.57558 0.05626 -0.33531 0.34632 0.25896 43 3PX -0.00432 0.00090 0.00055 -0.00695 0.01808 44 3PY 0.00043 -0.00701 -0.01512 0.01689 0.01230 45 3PZ 0.01278 0.00344 -0.05531 0.02893 0.01707 46 6 C 1S -0.02229 -0.00538 -0.03064 0.01540 0.01213 47 2S 0.00316 -0.05851 0.10085 -0.02619 -0.01893 48 2PX -0.08408 -0.15172 0.01413 0.21341 -0.47585 49 2PY -0.05690 0.07998 0.14390 0.07276 0.06053 50 2PZ -0.37952 -0.00269 0.04180 0.09543 0.03649 51 3S 0.61350 0.15414 -0.70574 0.37342 0.12000 52 3PX 0.18721 0.29177 -0.04861 -0.58832 1.36478 53 3PY 0.15830 -0.22539 -0.73265 -0.10102 -0.04181 54 3PZ 1.07982 0.06593 0.26561 -0.53475 -0.29100 55 4XX -0.00345 0.00367 0.01050 0.01266 0.01646 56 4YY -0.02923 -0.00386 0.00497 0.05061 0.03465 57 4ZZ 0.02170 -0.01945 -0.10683 -0.00881 -0.02259 58 4XY 0.00906 0.03325 -0.00597 0.03960 -0.06167 59 4XZ 0.00480 -0.02208 0.00240 -0.03155 0.06398 60 4YZ -0.04197 -0.00701 0.03046 -0.05907 -0.03497 61 7 H 1S -0.20196 -0.20052 -0.00399 0.01972 0.23784 62 2S -0.15999 -0.15641 -0.17788 0.20006 -0.83040 63 3PX -0.00271 0.01639 -0.00913 -0.00871 0.03508 64 3PY 0.01780 0.01391 -0.00534 -0.00101 -0.05124 65 3PZ 0.01046 -0.03066 0.00122 -0.00149 0.04467 66 8 H 1S -0.32045 -0.05051 -0.22170 -0.13937 -0.07647 67 2S -0.57574 0.05769 0.32973 0.35307 0.25560 68 3PX 0.00436 0.00085 -0.00025 -0.00687 0.01812 69 3PY -0.00018 -0.00706 0.01402 0.01667 0.01200 70 3PZ 0.01281 -0.00345 -0.05511 -0.03026 -0.01693 71 9 H 1S -0.13811 0.14687 -0.03148 0.23008 0.02443 72 2S -0.06093 -0.09449 -0.17987 -0.50732 0.68102 73 3PX 0.01504 0.00699 0.00672 -0.01998 0.02617 74 3PY 0.02083 -0.01175 -0.00374 -0.04488 0.01885 75 3PZ 0.00520 0.02471 0.00226 0.04288 -0.01934 76 10 C 1S 0.00003 0.03330 0.00004 -0.00917 -0.01331 77 2S 0.00006 -0.06931 0.00019 -0.00724 0.12381 78 2PX -0.00046 0.03590 -0.00016 0.08860 0.22985 79 2PY -0.00354 0.31859 0.00180 0.09455 0.30002 80 2PZ -0.41020 -0.00244 0.20013 0.00027 -0.00394 81 3S 0.00004 0.32393 -0.00226 0.01405 -0.75775 82 3PX 0.00084 0.12869 0.00058 -0.37985 -1.01193 83 3PY 0.00999 -1.21034 -0.00524 -0.21099 -0.76719 84 3PZ 1.13521 0.00959 -0.62341 -0.00183 0.01138 85 4XX 0.00003 0.07621 -0.00072 0.07079 0.00017 86 4YY 0.00004 -0.01587 -0.00096 -0.05159 -0.07169 87 4ZZ 0.00000 0.01502 0.00166 -0.03993 0.02362 88 4XY -0.00041 -0.03691 0.00018 0.04676 0.05653 89 4XZ -0.03971 0.00027 0.05091 -0.00005 -0.00075 90 4YZ 0.00036 0.00020 -0.08207 -0.00062 0.00106 91 11 H 1S -0.07505 0.13859 -0.26224 -0.21472 0.01610 92 2S -0.46873 0.35913 0.50011 0.20230 0.39084 93 3PX -0.01012 -0.00447 0.04281 0.02299 0.00959 94 3PY 0.01179 -0.01190 -0.03686 -0.02291 -0.03657 95 3PZ 0.02718 0.00807 -0.01238 -0.00788 -0.00640 96 12 H 1S 0.07506 0.13923 0.26620 -0.20958 0.01557 97 2S 0.46838 0.35832 -0.50176 0.19434 0.39601 98 3PX 0.01009 -0.00455 -0.04319 0.02233 0.00990 99 3PY -0.01131 -0.01197 0.03686 -0.02218 -0.03667 100 3PZ 0.02736 -0.00790 -0.01312 0.00813 0.00721 101 13 H 1S 0.00007 0.14683 -0.00262 0.26398 -0.01443 102 2S 0.00037 -0.32604 0.00319 -0.51907 -0.63076 103 3PX 0.00002 -0.05714 0.00035 -0.04694 -0.03534 104 3PY 0.00019 0.00939 -0.00031 0.02716 -0.00280 105 3PZ 0.01867 -0.00003 -0.00423 -0.00021 0.00015 106 14 C 1S 0.00003 -0.00013 0.00031 -0.03770 0.00038 107 2S -0.00023 -0.01935 -0.00076 0.16854 0.21986 108 2PX 0.00008 0.05252 0.00088 -0.06934 0.11571 109 2PY -0.00271 -0.03008 0.00024 0.05715 -0.21064 110 2PZ -0.36775 0.00092 0.20698 0.00146 0.00178 111 3S 0.00066 -0.65540 0.00713 -0.90326 -0.52158 112 3PX -0.00008 0.08691 -0.00706 0.65018 -0.41314 113 3PY 0.00791 0.83883 -0.00314 0.03113 0.90293 114 3PZ 1.04149 -0.00816 -0.63924 -0.00578 -0.00725 115 4XX -0.00007 -0.13021 0.00032 -0.01730 -0.03883 116 4YY 0.00000 0.04167 -0.00053 -0.07556 0.04047 117 4ZZ 0.00016 0.02343 0.00117 -0.01111 -0.01092 118 4XY 0.00005 -0.00520 0.00048 -0.06871 0.05710 119 4XZ 0.00808 0.00013 -0.03318 0.00009 -0.00037 120 4YZ -0.01008 -0.00050 -0.09428 -0.00019 -0.00034 121 15 H 1S 0.08412 0.10764 0.28145 -0.19517 -0.10163 122 2S 0.44121 -0.26168 -0.54486 0.20829 -0.14539 123 3PX -0.00467 -0.00006 0.04251 -0.01780 0.00012 124 3PY -0.00286 0.01381 0.03526 -0.03081 0.00794 125 3PZ 0.02614 0.00022 -0.01426 0.01468 0.00401 126 16 H 1S -0.08384 0.10618 -0.27913 -0.19970 -0.10046 127 2S -0.44232 -0.25792 0.54112 0.21680 -0.14560 128 3PX 0.00464 -0.00008 -0.04222 -0.01862 0.00020 129 3PY 0.00326 0.01365 -0.03492 -0.03160 0.00796 130 3PZ 0.02613 -0.00052 -0.01355 -0.01450 -0.00415 131 17 O 1S 0.00004 0.00934 -0.00004 -0.00299 -0.00815 132 2S -0.00040 -0.21261 0.00023 0.02322 0.09547 133 2PX -0.00035 0.08946 0.00003 0.05825 0.00245 134 2PY -0.00139 -0.01153 0.00106 -0.01583 -0.24037 135 2PZ -0.17881 0.00102 0.10594 0.00037 0.00216 136 3S 0.00042 0.68741 0.00151 -0.12126 0.38747 137 3PX -0.00003 -0.36292 -0.00097 0.03796 -0.31524 138 3PY -0.00019 0.06925 0.00019 -0.03270 0.29228 139 3PZ -0.02050 -0.00059 -0.02521 0.00034 -0.00215 140 4XX 0.00006 0.08492 0.00030 -0.05072 0.10266 141 4YY -0.00017 -0.06777 0.00014 0.01747 0.03628 142 4ZZ -0.00013 -0.11186 -0.00014 0.02225 -0.00247 143 4XY 0.00013 0.08676 -0.00019 -0.04150 -0.02354 144 4XZ -0.00074 -0.00118 -0.02235 0.00040 -0.00008 145 4YZ -0.00230 -0.00056 0.01176 0.00024 -0.00047 146 18 H 1S 0.00088 0.50185 0.00043 -0.22116 0.11890 147 2S -0.00042 -0.43626 0.00085 0.09679 0.05763 148 3PX 0.00007 0.04595 0.00015 -0.03536 0.03702 149 3PY -0.00004 0.02677 -0.00004 -0.00819 0.00277 150 3PZ -0.00255 -0.00025 0.00141 0.00018 -0.00012 56 57 58 59 60 V V V V V Eigenvalues -- 0.62194 0.62453 0.63977 0.67188 0.67419 1 1 N 1S -0.00707 0.00020 -0.00003 0.01511 0.00006 2 2S 0.00262 -0.00017 0.00010 -0.32990 -0.00141 3 2PX 0.00974 -0.00040 -0.00016 0.01588 0.00059 4 2PY -0.08231 0.00235 -0.00137 0.05095 -0.00005 5 2PZ 0.00188 0.06860 -0.11690 -0.00082 0.10522 6 3S 0.02232 -0.00090 -0.00060 0.07564 0.00057 7 3PX 0.06811 -0.00116 0.00054 0.02777 -0.00116 8 3PY 0.14108 -0.00355 0.00346 -0.13449 -0.00068 9 3PZ -0.00184 -0.12196 0.24820 0.00185 -0.33882 10 4XX 0.00137 -0.00013 0.00001 -0.03439 -0.00017 11 4YY -0.03570 0.00079 0.00015 -0.03682 -0.00059 12 4ZZ 0.00670 0.00006 -0.00023 -0.05100 0.00020 13 4XY 0.00165 -0.00011 0.00005 -0.00745 0.00030 14 4XZ -0.00017 -0.00183 0.00274 -0.00005 0.02724 15 4YZ 0.00003 -0.01378 0.01941 -0.00006 -0.01719 16 2 C 1S 0.01147 0.00531 -0.00275 -0.04286 0.00463 17 2S -0.09179 -0.01483 0.02460 -0.10808 0.01574 18 2PX 0.05636 -0.13370 -0.41068 -0.06209 -0.12901 19 2PY 0.04855 0.44538 0.02399 -0.06125 -0.21209 20 2PZ -0.02546 -0.32609 0.00099 -0.14223 0.14021 21 3S 0.09602 -0.09359 0.09416 0.41938 -0.23391 22 3PX -0.45286 0.38578 1.35556 0.09940 0.58339 23 3PY -0.02611 -1.45765 -0.04164 -0.08978 0.45406 24 3PZ 0.12241 0.98443 0.11216 -0.04162 -0.45719 25 4XX 0.01375 0.00845 -0.05259 -0.04072 -0.03134 26 4YY 0.01865 0.07823 0.01385 -0.03686 -0.00680 27 4ZZ -0.02792 -0.08465 0.04360 -0.01402 0.03640 28 4XY -0.04587 0.01869 -0.06120 -0.02667 0.07423 29 4XZ 0.02562 -0.02316 -0.04683 0.00822 -0.05956 30 4YZ 0.00435 0.01721 -0.01092 0.03358 -0.05085 31 3 H 1S 0.26752 -0.02796 -0.03607 -0.24624 -0.29233 32 2S 0.01533 -0.67519 -0.71785 -0.13940 0.30143 33 3PX -0.00095 0.01869 0.01741 -0.01451 -0.00126 34 3PY -0.02200 -0.03975 -0.03573 0.01374 0.02023 35 3PZ -0.00079 -0.00676 -0.00975 0.00148 -0.01653 36 4 H 1S -0.05345 0.10385 -0.16510 -0.38938 0.20467 37 2S -0.16774 -0.45613 0.93921 0.13567 0.28810 38 3PX -0.01436 -0.00068 0.04322 0.02518 0.02820 39 3PY -0.00158 -0.03690 0.01206 0.02426 -0.01143 40 3PZ -0.00924 0.01144 0.01991 -0.00244 0.03149 41 5 H 1S 0.00081 -0.02046 0.16801 -0.33292 0.16415 42 2S 0.09520 1.11841 -0.15630 0.05907 -0.57300 43 3PX -0.02839 0.01687 0.01269 -0.00918 0.04422 44 3PY 0.01028 -0.00560 -0.00211 -0.02179 0.01941 45 3PZ 0.00657 0.06509 -0.00802 0.02336 -0.02266 46 6 C 1S 0.01096 -0.00593 0.00292 -0.04284 -0.00495 47 2S -0.08988 0.01970 -0.02582 -0.10795 -0.01580 48 2PX 0.06184 0.13038 0.40899 -0.06278 0.12844 49 2PY 0.02494 -0.45164 -0.02224 -0.06050 0.21422 50 2PZ 0.00824 -0.31922 0.00201 0.14233 0.13875 51 3S 0.09806 0.08952 -0.09236 0.41806 0.23650 52 3PX -0.46642 -0.36054 -1.35354 0.10435 -0.58221 53 3PY 0.04916 1.47050 0.03906 -0.08614 -0.46347 54 3PZ -0.07059 0.96502 0.10996 0.04527 -0.45204 55 4XX 0.01303 -0.00914 0.05297 -0.04118 0.03109 56 4YY 0.01419 -0.07853 -0.01408 -0.03768 0.00540 57 4ZZ -0.02332 0.08547 -0.04362 -0.01274 -0.03529 58 4XY -0.04744 -0.01658 0.05990 -0.02591 -0.07536 59 4XZ -0.02580 -0.02148 -0.04790 -0.00719 -0.05825 60 4YZ -0.00416 0.02023 -0.01175 -0.03266 -0.05225 61 7 H 1S 0.26751 0.01379 0.03889 -0.24982 0.29055 62 2S 0.04880 0.67165 0.71227 -0.13612 -0.30307 63 3PX -0.00199 -0.01861 -0.01715 -0.01455 0.00108 64 3PY -0.01991 0.04067 0.03536 0.01393 -0.02051 65 3PZ 0.00089 -0.00741 -0.01029 -0.00160 -0.01603 66 8 H 1S 0.00115 0.01939 -0.16896 -0.33100 -0.16819 67 2S 0.03665 -1.12005 0.15999 0.05446 0.57685 68 3PX -0.02918 -0.01533 -0.01286 -0.00869 -0.04418 69 3PY 0.01040 0.00602 0.00197 -0.02195 -0.01991 70 3PZ -0.00336 0.06517 -0.00822 -0.02287 -0.02274 71 9 H 1S -0.05960 -0.10109 0.16497 -0.38729 -0.20747 72 2S -0.13898 0.46389 -0.93962 0.13718 -0.28778 73 3PX -0.01404 0.00143 -0.04329 0.02544 -0.02796 74 3PY 0.00060 0.03710 -0.01167 0.02406 0.01204 75 3PZ 0.00978 0.01036 0.02017 0.00169 0.03133 76 10 C 1S -0.01100 0.00026 -0.00006 -0.05129 -0.00027 77 2S -0.01375 0.00039 -0.00005 -0.04286 -0.00019 78 2PX -0.20596 0.00604 0.00031 -0.08932 -0.00072 79 2PY -0.29849 0.01272 0.00412 0.17164 -0.00051 80 2PZ 0.01512 0.48148 0.41683 -0.00159 -0.08113 81 3S 0.09415 -0.00251 0.00018 0.41088 0.00071 82 3PX 0.68290 -0.01957 -0.00002 -0.12194 -0.00044 83 3PY 0.95145 -0.03948 -0.01387 -0.21553 0.00103 84 3PZ -0.04486 -1.42819 -1.46678 0.00326 0.04761 85 4XX -0.01174 0.00054 0.00020 0.00003 -0.00022 86 4YY 0.05041 -0.00208 -0.00028 -0.03493 0.00157 87 4ZZ -0.05808 0.00200 -0.00004 -0.06206 -0.00195 88 4XY 0.01179 0.00023 0.00078 -0.04608 0.00007 89 4XZ 0.00109 0.04903 0.07129 0.00031 0.02899 90 4YZ -0.00253 -0.04491 -0.02272 -0.00077 0.12547 91 11 H 1S -0.14492 -0.00478 0.02247 -0.38363 0.37104 92 2S -0.22128 0.76295 0.78456 0.17204 -0.53151 93 3PX 0.01274 0.01841 0.02091 -0.00891 0.01617 94 3PY 0.03222 -0.02132 -0.02303 -0.02119 0.02939 95 3PZ -0.01326 -0.03547 -0.02918 -0.03223 0.00289 96 12 H 1S -0.14274 0.01146 -0.02389 -0.38045 -0.37401 97 2S -0.26209 -0.74726 -0.78171 0.16935 0.53152 98 3PX 0.01178 -0.01902 -0.02081 -0.00878 -0.01619 99 3PY 0.03359 0.01893 0.02266 -0.02043 -0.02961 100 3PZ 0.01084 -0.03633 -0.02931 0.03262 0.00357 101 13 H 1S 0.13049 -0.00290 0.00105 -0.39143 -0.00218 102 2S 0.49369 -0.01532 -0.00163 -0.05295 0.00130 103 3PX 0.03127 -0.00093 -0.00009 0.02027 0.00014 104 3PY 0.01127 -0.00046 -0.00035 0.02076 -0.00019 105 3PZ -0.00043 -0.01655 -0.03843 0.00001 -0.04003 106 14 C 1S -0.00801 0.00020 -0.00007 -0.03541 -0.00015 107 2S -0.14962 0.00348 -0.00017 -0.11464 -0.00025 108 2PX -0.14479 0.00401 -0.00029 0.09108 0.00042 109 2PY 0.17559 -0.00181 -0.00405 0.21067 0.00019 110 2PZ 0.01308 0.43395 -0.67641 -0.00143 -0.02687 111 3S 0.17925 -0.00408 -0.00057 0.06669 0.00066 112 3PX 0.71484 -0.01929 0.00104 -0.22662 -0.00012 113 3PY -0.65463 0.00999 0.01196 -0.00706 0.00362 114 3PZ -0.03552 -1.19150 1.91082 -0.00204 0.54553 115 4XX -0.05812 0.00147 -0.00028 0.00289 0.00004 116 4YY -0.01753 -0.00058 0.00162 -0.01970 -0.00139 117 4ZZ 0.03069 0.00018 -0.00160 -0.07809 0.00105 118 4XY 0.02819 -0.00076 0.00013 0.02376 0.00063 119 4XZ 0.00007 0.00769 -0.00389 -0.00045 0.09041 120 4YZ -0.00224 -0.07956 0.13205 -0.00010 -0.11956 121 15 H 1S 0.07774 0.18147 -0.26659 -0.34878 0.41710 122 2S 0.03858 -0.85994 1.38404 0.20041 -0.24825 123 3PX 0.00692 -0.00983 0.00412 -0.00832 -0.05383 124 3PY -0.02528 0.02697 -0.03539 -0.00863 0.03022 125 3PZ -0.01125 -0.02955 0.04940 0.03239 0.01275 126 16 H 1S 0.06669 -0.18517 0.26659 -0.34587 -0.42007 127 2S 0.09478 0.85508 -1.38316 0.19881 0.24995 128 3PX 0.00740 0.00942 -0.00406 -0.00867 0.05371 129 3PY -0.02677 -0.02602 0.03597 -0.00889 -0.03010 130 3PZ 0.00962 -0.02967 0.04887 -0.03235 0.01294 131 17 O 1S 0.01801 -0.00049 0.00002 -0.00038 0.00004 132 2S 0.02224 -0.00069 -0.00004 -0.28154 -0.00166 133 2PX -0.18111 0.00487 -0.00023 0.11970 -0.00103 134 2PY -0.48904 0.01223 -0.00139 -0.05317 -0.00306 135 2PZ 0.00133 -0.14213 0.01052 0.00140 -0.29749 136 3S -0.33953 0.00922 -0.00026 0.55559 0.00280 137 3PX 0.21944 -0.00618 -0.00007 -0.17942 0.00116 138 3PY 0.38988 -0.00866 -0.00007 0.10284 0.00201 139 3PZ 0.00448 0.28702 -0.22508 -0.00129 0.17273 140 4XX 0.14318 -0.00400 0.00043 -0.07084 -0.00011 141 4YY 0.03499 -0.00088 -0.00016 -0.06217 0.00066 142 4ZZ -0.00958 0.00012 0.00006 -0.07948 -0.00171 143 4XY 0.15298 -0.00437 0.00085 0.03985 0.00028 144 4XZ -0.00272 -0.01920 0.05614 -0.00039 -0.01135 145 4YZ -0.00060 0.01146 -0.01518 -0.00054 0.08455 146 18 H 1S 0.56875 -0.01540 0.00148 0.11688 0.00132 147 2S -0.86798 0.02398 -0.00184 -0.17488 -0.00202 148 3PX 0.11473 -0.00326 0.00034 -0.00220 0.00034 149 3PY 0.09217 -0.00260 0.00028 0.01253 0.00011 150 3PZ -0.00150 -0.00763 0.01291 -0.00018 0.01078 61 62 63 64 65 V V V V V Eigenvalues -- 0.69168 0.70029 0.71263 0.72175 0.72900 1 1 N 1S 0.00003 0.00513 0.00002 0.00690 0.00719 2 2S -0.00019 0.02553 0.00016 -0.03842 -0.01689 3 2PX -0.00097 0.00012 0.00064 0.11321 0.00730 4 2PY 0.00026 0.10950 -0.00245 -0.32087 0.13335 5 2PZ -0.10868 0.00039 -0.33282 0.00233 -0.00049 6 3S -0.00069 -0.45303 -0.00301 -0.60935 -0.72690 7 3PX 0.00289 -0.03332 -0.00181 -0.35760 -0.06822 8 3PY -0.00034 -0.36808 0.00646 0.88768 -0.38121 9 3PZ 0.35096 -0.00086 0.93479 -0.00665 0.00113 10 4XX 0.00006 -0.02546 -0.00001 -0.08095 0.06209 11 4YY 0.00047 0.06450 0.00092 -0.00404 -0.08932 12 4ZZ -0.00053 -0.03398 -0.00093 0.04685 0.00367 13 4XY -0.00042 -0.01109 0.00008 0.02470 -0.01004 14 4XZ -0.03107 0.00027 0.00056 -0.00028 0.00022 15 4YZ 0.01980 -0.00115 0.06694 0.00051 0.00075 16 2 C 1S -0.00651 -0.00087 -0.01473 -0.01718 0.00144 17 2S -0.02484 -0.21156 0.14183 -0.30843 -0.77577 18 2PX 0.25800 -0.10877 0.06597 0.10052 0.02317 19 2PY 0.10698 -0.07831 0.23554 -0.18856 0.31006 20 2PZ -0.06346 0.05632 -0.14739 0.13770 -0.09749 21 3S 0.28806 0.37926 0.24411 1.06459 1.66684 22 3PX -0.65404 0.21378 0.06138 0.01139 -0.07303 23 3PY -0.41248 0.15482 -0.02541 0.31509 -0.61188 24 3PZ 0.41561 -0.22809 0.45122 0.05552 0.04580 25 4XX -0.10186 -0.00988 0.09830 -0.11260 0.07633 26 4YY 0.04671 -0.03022 -0.06513 0.04859 -0.04213 27 4ZZ 0.05376 0.01877 -0.01910 0.02563 -0.09530 28 4XY 0.07669 -0.07319 0.06063 0.05796 0.00342 29 4XZ 0.02360 0.02173 -0.02816 -0.04456 0.00259 30 4YZ -0.03853 -0.02375 0.13870 0.00354 0.01641 31 3 H 1S -0.37748 0.13785 -0.07526 -0.34779 0.19669 32 2S 0.59688 -0.34341 -0.01577 0.27509 -0.79947 33 3PX -0.03941 0.01508 0.03013 -0.04035 0.04770 34 3PY -0.00823 -0.00246 0.04275 -0.01584 -0.00458 35 3PZ 0.02134 0.00879 -0.04329 -0.02668 0.00652 36 4 H 1S -0.04941 -0.24968 0.30953 -0.04346 0.21259 37 2S -0.52650 0.41384 -0.43550 -0.09991 -0.89228 38 3PX 0.00797 0.00967 -0.03214 0.02185 -0.04947 39 3PY -0.05826 0.01626 0.00912 -0.03225 -0.00550 40 3PZ 0.01318 -0.00011 -0.01587 0.01133 0.00380 41 5 H 1S 0.33029 0.08609 -0.50323 0.06866 -0.19553 42 2S -0.13014 -0.38909 0.82951 -0.41241 0.17912 43 3PX 0.00081 -0.03744 0.02267 0.03030 0.00110 44 3PY 0.00023 0.00495 -0.05761 0.02321 -0.01087 45 3PZ 0.00107 -0.01621 0.01161 -0.01297 0.00270 46 6 C 1S 0.00649 -0.00100 0.01473 -0.01717 0.00143 47 2S 0.02253 -0.21132 -0.14506 -0.30830 -0.77605 48 2PX -0.26058 -0.10696 -0.06489 0.10060 0.02411 49 2PY -0.10739 -0.07604 -0.23783 -0.19141 0.31254 50 2PZ -0.06140 -0.05296 -0.14341 -0.13506 0.09289 51 3S -0.28431 0.38343 -0.23750 1.06331 1.66974 52 3PX 0.65772 0.21053 -0.06305 0.01200 -0.07438 53 3PY 0.41830 0.15094 0.03219 0.31816 -0.61429 54 3PZ 0.41087 0.21702 0.45126 -0.05855 -0.03815 55 4XX 0.10233 -0.01028 -0.09821 -0.11182 0.07627 56 4YY -0.04846 -0.02932 0.06882 0.04815 -0.04261 57 4ZZ -0.05278 0.01829 0.01503 0.02528 -0.09468 58 4XY -0.07732 -0.07275 -0.06106 0.05870 0.00399 59 4XZ 0.02414 -0.02069 -0.02708 0.04395 -0.00272 60 4YZ -0.03847 0.02425 0.13779 -0.00437 -0.01749 61 7 H 1S 0.38029 0.13481 0.07523 -0.34686 0.19503 62 2S -0.60385 -0.34198 0.01501 0.27560 -0.79787 63 3PX 0.03984 0.01499 -0.03009 -0.04015 0.04768 64 3PY 0.00854 -0.00260 -0.04343 -0.01515 -0.00455 65 3PZ 0.02087 -0.00881 -0.04250 0.02723 -0.00647 66 8 H 1S -0.33061 0.08638 0.50290 0.06595 -0.19529 67 2S 0.12848 -0.38282 -0.83092 -0.41089 0.17995 68 3PX -0.00139 -0.03737 -0.02272 0.03039 0.00120 69 3PY -0.00033 0.00486 0.05786 0.02340 -0.01100 70 3PZ 0.00114 0.01595 0.01068 0.01257 -0.00255 71 9 H 1S 0.04689 -0.24904 -0.30944 -0.04127 0.21372 72 2S 0.53031 0.40729 0.43276 -0.10045 -0.89611 73 3PX -0.00793 0.00962 0.03200 0.02163 -0.04952 74 3PY 0.05876 0.01574 -0.00941 -0.03215 -0.00580 75 3PZ 0.01243 -0.00018 -0.01580 -0.01078 -0.00377 76 10 C 1S -0.00002 -0.00152 -0.00002 0.00027 -0.00507 77 2S -0.00064 -0.29445 -0.00223 -0.62199 -0.62273 78 2PX 0.00117 0.30083 0.00065 -0.06283 -0.03053 79 2PY -0.00003 0.32968 -0.00111 -0.09097 -0.15864 80 2PZ -0.16344 -0.00280 -0.20752 0.00078 0.00096 81 3S 0.00363 0.78893 0.00468 0.90761 1.57490 82 3PX -0.00065 -0.47214 -0.00061 -0.39306 0.16075 83 3PY -0.00256 -0.67074 0.00004 0.21906 0.34200 84 3PZ 0.13368 0.00836 0.00001 -0.00265 -0.00086 85 4XX 0.00072 0.13993 0.00015 -0.06464 -0.07972 86 4YY 0.00194 0.01429 0.00135 -0.09201 0.01464 87 4ZZ -0.00262 -0.17385 -0.00171 0.08415 0.01518 88 4XY 0.00080 0.10904 0.00115 0.02925 -0.03484 89 4XZ 0.06003 -0.00146 0.08759 0.00002 0.00010 90 4YZ 0.12259 -0.00229 0.07802 0.00193 -0.00006 91 11 H 1S 0.32637 -0.31165 0.20026 0.12296 0.11355 92 2S -0.49515 0.53962 -0.20938 -0.44460 -0.64255 93 3PX 0.02071 0.01501 0.03876 0.00460 -0.00285 94 3PY 0.02255 0.02404 0.02248 -0.02324 0.01799 95 3PZ 0.01094 -0.04320 0.00565 0.04106 0.02168 96 12 H 1S -0.32922 -0.30905 -0.20183 0.12153 0.11405 97 2S 0.50055 0.53942 0.20940 -0.44373 -0.64061 98 3PX -0.02061 0.01534 -0.03861 0.00447 -0.00276 99 3PY -0.02208 0.02487 -0.02204 -0.02401 0.01763 100 3PZ 0.01176 0.04283 0.00625 -0.04068 -0.02192 101 13 H 1S 0.00243 0.62080 0.00183 -0.14824 -0.19864 102 2S -0.00548 -1.51704 -0.00362 -0.21931 0.18845 103 3PX -0.00026 -0.05234 -0.00010 -0.00232 0.00252 104 3PY -0.00063 -0.04552 -0.00055 0.00085 -0.00012 105 3PZ -0.05940 0.00073 -0.03842 -0.00020 0.00014 106 14 C 1S -0.00001 0.00294 -0.00006 -0.00951 -0.01455 107 2S -0.00094 -0.68040 -0.00295 -0.89753 -0.42129 108 2PX -0.00054 -0.09988 -0.00049 0.09710 0.04506 109 2PY 0.00167 -0.11131 -0.00332 -0.42003 0.02154 110 2PZ 0.09550 0.00150 -0.39299 0.00339 0.00052 111 3S -0.00031 1.72522 0.00821 2.21154 0.91191 112 3PX -0.00056 -0.01375 0.00048 0.10784 -0.43231 113 3PY -0.00302 0.23990 0.00493 0.65823 0.08283 114 3PZ -0.59604 -0.00160 0.81074 -0.00638 -0.00169 115 4XX -0.00025 -0.05004 -0.00008 -0.04687 -0.04772 116 4YY 0.00022 -0.03743 -0.00031 -0.05859 -0.01150 117 4ZZ -0.00035 0.06010 0.00015 0.04322 -0.01676 118 4XY -0.00011 0.01250 -0.00029 -0.03002 0.05169 119 4XZ -0.06027 0.00031 -0.05736 0.00002 -0.00027 120 4YZ 0.04705 0.00048 -0.00454 0.00115 -0.00027 121 15 H 1S -0.21352 0.23175 0.00718 0.11354 -0.01844 122 2S -0.06836 -0.70875 0.38106 -0.87337 -0.24804 123 3PX 0.03569 0.00990 0.03002 -0.01264 -0.00047 124 3PY -0.00334 0.00343 -0.00319 0.00639 0.01092 125 3PZ -0.00645 -0.03996 0.02652 -0.04764 0.00065 126 16 H 1S 0.21416 0.22890 -0.00620 0.11575 -0.02005 127 2S 0.06606 -0.70554 -0.38491 -0.87468 -0.24437 128 3PX -0.03563 0.01040 -0.02991 -0.01284 -0.00028 129 3PY 0.00307 0.00382 0.00353 0.00710 0.01079 130 3PZ -0.00639 0.03983 0.02673 0.04745 -0.00085 131 17 O 1S -0.00012 -0.00729 0.00000 0.01068 -0.00980 132 2S 0.00111 -0.00450 0.00000 -0.09668 0.19494 133 2PX 0.00293 0.11206 0.00010 -0.15892 0.30490 134 2PY 0.00352 0.11816 0.00051 -0.11326 -0.05530 135 2PZ 0.41025 -0.00387 0.11961 0.00214 -0.00085 136 3S -0.00126 -0.19177 -0.00133 0.01967 -0.40190 137 3PX -0.00460 -0.10540 0.00065 0.37897 -0.52267 138 3PY -0.00214 -0.15924 -0.00177 -0.00771 0.06527 139 3PZ -0.29593 0.00417 -0.25725 -0.00132 0.00140 140 4XX -0.00028 -0.07194 -0.00011 -0.00172 -0.00361 141 4YY -0.00015 -0.03733 -0.00015 0.00478 0.02572 142 4ZZ 0.00088 0.04176 0.00034 -0.00530 0.07919 143 4XY -0.00030 -0.00660 0.00018 0.04527 -0.04818 144 4XZ 0.00345 0.00041 -0.00096 -0.00048 0.00080 145 4YZ -0.02657 0.00110 -0.01355 -0.00040 0.00083 146 18 H 1S -0.00172 -0.16627 -0.00016 0.08738 -0.19535 147 2S 0.00366 0.23572 -0.00083 -0.42613 0.61543 148 3PX -0.00062 -0.06037 0.00006 0.03593 -0.07847 149 3PY -0.00020 -0.01307 0.00016 0.05641 -0.04461 150 3PZ -0.00463 0.00036 0.00325 -0.00063 0.00067 66 67 68 69 70 V V V V V Eigenvalues -- 0.73566 0.74561 0.75320 0.78065 0.78480 1 1 N 1S -0.00011 0.00001 -0.00202 0.00018 0.00001 2 2S 0.00847 0.00028 -0.00423 -0.01599 0.00005 3 2PX -0.32880 -0.00025 0.14212 -0.04516 0.00023 4 2PY -0.22741 -0.00082 0.06191 0.02443 -0.00072 5 2PZ 0.00134 -0.12523 -0.00042 -0.00032 -0.11023 6 3S 0.07342 0.00129 0.22229 0.01727 0.00019 7 3PX 1.00783 0.00082 -0.48119 0.25246 -0.00085 8 3PY 0.73821 0.00248 -0.26063 -0.11194 0.00321 9 3PZ -0.00400 0.41106 0.00171 0.00136 0.46621 10 4XX -0.02533 0.00015 0.02713 -0.01133 0.00008 11 4YY -0.02540 0.00026 -0.07772 -0.01073 -0.00030 12 4ZZ 0.06115 -0.00016 0.05059 0.01707 0.00030 13 4XY -0.07113 0.00093 0.00299 0.02478 0.00007 14 4XZ 0.00059 0.12685 -0.00015 -0.00024 0.01280 15 4YZ 0.00092 0.02316 0.00116 0.00017 -0.01967 16 2 C 1S -0.00671 -0.00692 -0.00376 -0.00823 0.01590 17 2S 0.14634 0.09427 0.54729 0.33189 -0.89638 18 2PX -0.30789 -0.37433 0.06489 -0.03129 -0.01811 19 2PY -0.05153 0.06428 0.13444 -0.06121 0.24229 20 2PZ 0.04586 -0.05789 -0.32053 -0.15057 0.31049 21 3S -0.02763 -0.00527 -1.43648 -0.89197 2.51061 22 3PX 0.24532 0.71208 0.04218 -0.07975 0.02150 23 3PY 0.07290 -0.02459 -0.26774 0.16345 -0.31165 24 3PZ 0.20267 0.24985 0.51542 0.25173 -0.61156 25 4XX -0.04760 -0.01126 0.08235 0.01559 0.05465 26 4YY 0.05220 -0.00234 -0.00264 -0.00350 -0.02044 27 4ZZ 0.01228 0.01907 -0.05403 -0.00879 -0.04792 28 4XY -0.09956 -0.13349 0.02867 -0.05457 -0.00587 29 4XZ 0.09713 0.00716 -0.02884 0.01977 -0.00923 30 4YZ 0.02460 0.03072 0.08506 0.04397 -0.02463 31 3 H 1S 0.19245 0.30748 -0.02586 0.05652 0.37291 32 2S -0.34545 -0.84190 0.12692 0.11911 -1.03844 33 3PX 0.00245 0.02577 -0.00124 -0.00686 0.05441 34 3PY -0.03187 -0.02746 0.02541 0.01203 -0.02375 35 3PZ 0.03454 0.01179 -0.02018 0.00827 0.00440 36 4 H 1S -0.34280 -0.42951 0.11417 -0.22428 0.35054 37 2S 0.54326 0.97394 -0.01905 0.45999 -0.99334 38 3PX 0.03945 0.03217 -0.00666 0.01697 -0.05250 39 3PY 0.00634 0.02616 0.01628 0.01740 -0.01720 40 3PZ -0.04435 -0.02225 0.01049 -0.01683 0.01195 41 5 H 1S -0.01576 -0.05396 -0.47599 -0.24831 0.21214 42 2S 0.13848 0.19518 1.30005 0.56551 -0.88564 43 3PX -0.05570 -0.02371 0.01036 -0.01658 0.00305 44 3PY 0.00366 -0.01765 -0.05111 -0.02589 0.02963 45 3PZ 0.00403 0.00344 0.03996 0.01648 -0.04011 46 6 C 1S -0.00670 0.00697 -0.00372 -0.00831 -0.01585 47 2S 0.14617 -0.09053 0.54634 0.33574 0.89568 48 2PX -0.30786 0.37415 0.06351 -0.03163 0.01835 49 2PY -0.05295 -0.06483 0.14040 -0.05972 -0.23640 50 2PZ -0.04487 -0.05650 0.31814 0.15267 0.31409 51 3S -0.02934 -0.00366 -1.43402 -0.90185 -2.50893 52 3PX 0.24449 -0.71227 0.04609 -0.07886 -0.02018 53 3PY 0.06875 0.02821 -0.27742 0.16075 0.29965 54 3PZ -0.20358 0.24888 -0.51122 -0.25624 -0.61565 55 4XX -0.04803 0.01129 0.08260 0.01533 -0.05453 56 4YY 0.05168 0.00352 -0.00512 -0.00466 0.01978 57 4ZZ 0.01313 -0.01991 -0.05178 -0.00728 0.04852 58 4XY -0.10123 0.13348 0.02899 -0.05495 0.00599 59 4XZ -0.09575 0.00488 0.02855 -0.01890 -0.00903 60 4YZ -0.02483 0.03011 -0.08607 -0.04419 -0.02410 61 7 H 1S 0.19205 -0.30696 -0.02467 0.05513 -0.37313 62 2S -0.34474 0.84344 0.12239 0.12253 1.03692 63 3PX 0.00237 -0.02587 -0.00101 -0.00705 -0.05427 64 3PY -0.03250 0.02763 0.02564 0.01196 0.02381 65 3PZ -0.03429 0.01130 0.01985 -0.00843 0.00413 66 8 H 1S -0.01394 0.05364 -0.47628 -0.24924 -0.21187 67 2S 0.13671 -0.19249 1.30138 0.56831 0.88562 68 3PX -0.05584 0.02361 0.01041 -0.01658 -0.00291 69 3PY 0.00370 0.01765 -0.05183 -0.02625 -0.03027 70 3PZ -0.00408 0.00301 -0.03908 -0.01623 -0.03960 71 9 H 1S -0.34407 0.42935 0.11479 -0.22609 -0.34882 72 2S 0.54432 -0.97169 -0.01839 0.46520 0.99124 73 3PX 0.03961 -0.03210 -0.00668 0.01725 0.05238 74 3PY 0.00695 -0.02650 0.01614 0.01775 0.01734 75 3PZ 0.04420 -0.02174 -0.01081 0.01661 0.01153 76 10 C 1S -0.00616 0.00004 -0.00452 0.01450 -0.00003 77 2S 0.15597 0.00083 0.29937 -1.15681 0.00232 78 2PX -0.29468 0.00004 -0.12126 0.35714 -0.00063 79 2PY -0.35627 -0.00430 -0.02092 -0.31557 0.00015 80 2PZ 0.00297 -0.46813 0.00050 0.00273 -0.07489 81 3S -0.13062 -0.00127 -0.84046 3.14769 -0.00644 82 3PX 0.56210 0.00081 0.35424 -0.65502 0.00132 83 3PY 0.36314 0.00752 0.28641 0.63772 -0.00222 84 3PZ -0.00391 0.82913 -0.00243 -0.00560 -0.04592 85 4XX -0.02182 0.00005 -0.00469 -0.04544 0.00009 86 4YY -0.06704 0.00214 0.04747 -0.01117 0.00107 87 4ZZ 0.09674 -0.00201 -0.03750 0.02307 -0.00110 88 4XY -0.09447 0.00027 0.01281 0.06345 0.00015 89 4XZ 0.00091 0.03154 -0.00023 -0.00061 0.03004 90 4YZ 0.00155 0.13618 -0.00103 0.00030 0.07060 91 11 H 1S 0.09999 0.36684 -0.08829 0.36907 0.17988 92 2S -0.23056 -0.96225 0.15578 -1.26086 -0.25652 93 3PX -0.01116 0.02627 0.00279 0.01518 0.01900 94 3PY -0.01801 0.02564 0.00893 0.03523 0.00461 95 3PZ 0.03317 0.03557 -0.02038 0.05662 0.00810 96 12 H 1S 0.10028 -0.36634 -0.08694 0.36925 -0.18130 97 2S -0.23203 0.96245 0.15389 -1.26154 0.26223 98 3PX -0.01124 -0.02627 0.00292 0.01521 -0.01908 99 3PY -0.01855 -0.02490 0.00935 0.03429 -0.00460 100 3PZ -0.03287 0.03602 0.02016 -0.05721 0.00844 101 13 H 1S -0.33918 0.00048 -0.00265 0.38693 -0.00079 102 2S 0.87866 0.00056 0.45496 -1.16904 0.00231 103 3PX 0.01869 0.00000 0.02561 -0.04582 0.00008 104 3PY 0.06634 -0.00029 -0.00009 -0.04489 -0.00011 105 3PZ -0.00057 -0.03092 0.00007 0.00040 -0.02039 106 14 C 1S 0.02549 0.00004 0.00566 -0.00014 -0.00001 107 2S -0.11976 0.00060 -0.60631 0.27983 -0.00089 108 2PX 0.06110 -0.00019 -0.11103 0.06685 -0.00010 109 2PY -0.01922 0.00173 -0.40134 0.10196 -0.00056 110 2PZ -0.00074 0.27370 0.00276 -0.00086 0.01260 111 3S -0.58986 -0.00091 2.25411 -0.77983 0.00356 112 3PX 0.44163 0.00088 0.30714 -0.07814 0.00004 113 3PY 0.37290 -0.00530 0.57979 -0.11383 -0.00071 114 3PZ -0.00093 -0.78818 -0.00385 0.00090 -0.29436 115 4XX -0.08063 0.00003 -0.03756 0.04583 -0.00006 116 4YY -0.03576 -0.00063 0.02793 0.02259 0.00073 117 4ZZ 0.10617 0.00077 0.03388 -0.05140 -0.00064 118 4XY -0.06249 -0.00038 -0.00867 -0.02268 -0.00030 119 4XZ 0.00032 -0.04133 -0.00008 0.00014 -0.04381 120 4YZ 0.00125 -0.06227 0.00022 -0.00048 0.05686 121 15 H 1S 0.24965 0.15963 0.31335 -0.16671 -0.14136 122 2S -0.33225 -0.70309 -1.06200 0.43867 0.07064 123 3PX -0.02188 0.00815 -0.00165 0.00438 0.01859 124 3PY -0.01734 0.00715 0.02706 -0.00131 -0.00027 125 3PZ -0.02789 -0.02505 -0.04296 0.02195 -0.00082 126 16 H 1S 0.24962 -0.15907 0.31471 -0.16589 0.14224 127 2S -0.33414 0.70307 -1.06447 0.43696 -0.07464 128 3PX -0.02195 -0.00815 -0.00183 0.00430 -0.01865 129 3PY -0.01697 -0.00742 0.02773 -0.00163 0.00036 130 3PZ 0.02829 -0.02495 0.04260 -0.02185 -0.00070 131 17 O 1S -0.00363 0.00001 0.00643 0.00188 0.00001 132 2S 0.12251 -0.00018 0.03888 -0.14612 -0.00006 133 2PX 0.16976 -0.00021 -0.10089 -0.07316 -0.00003 134 2PY 0.11300 0.00138 0.13677 0.09016 -0.00039 135 2PZ -0.00210 0.11115 -0.00036 -0.00036 -0.07738 136 3S -0.25462 0.00032 -0.34270 0.37197 -0.00021 137 3PX -0.26736 0.00064 0.22462 0.11415 0.00004 138 3PY -0.12814 -0.00090 -0.36003 -0.08658 0.00056 139 3PZ 0.00223 -0.03144 0.00196 0.00025 0.13998 140 4XX -0.00616 0.00001 0.00720 -0.01028 -0.00013 141 4YY 0.00718 -0.00014 0.00744 -0.03765 -0.00078 142 4ZZ 0.05656 0.00002 0.00074 -0.06768 0.00079 143 4XY -0.04634 0.00002 0.01613 0.00985 0.00010 144 4XZ 0.00087 -0.00035 -0.00008 -0.00027 0.02221 145 4YZ 0.00066 -0.00792 -0.00015 -0.00047 -0.06105 146 18 H 1S -0.21403 0.00001 0.03656 0.10473 -0.00011 147 2S 0.42004 -0.00063 -0.12585 -0.20003 0.00028 148 3PX -0.05988 0.00006 -0.01098 0.02637 -0.00018 149 3PY -0.03484 0.00006 0.02187 -0.00145 0.00003 150 3PZ 0.00062 -0.00138 -0.00013 -0.00011 -0.00552 71 72 73 74 75 V V V V V Eigenvalues -- 0.84836 0.89320 1.00389 1.04517 1.13616 1 1 N 1S 0.00315 0.00003 0.01305 0.00001 0.02437 2 2S 0.03068 -0.00008 0.14736 0.00014 0.28289 3 2PX -0.00674 0.00060 -0.13107 -0.00008 -0.11702 4 2PY -0.07279 0.00082 0.11907 0.00002 0.14103 5 2PZ 0.00033 0.24408 -0.00043 0.02248 -0.00049 6 3S -0.17643 0.00045 -0.59928 -0.00001 -1.07697 7 3PX 0.13800 -0.00185 0.25349 0.00020 0.00680 8 3PY 0.23525 -0.00389 -0.70339 -0.00101 -1.02151 9 3PZ -0.00054 -1.11944 0.00320 -0.14063 0.00626 10 4XX -0.00050 0.00013 -0.15581 -0.00040 0.19985 11 4YY 0.00144 -0.00132 0.40377 0.00080 -0.21619 12 4ZZ 0.01073 0.00130 -0.17465 -0.00030 0.16169 13 4XY 0.00809 0.00102 -0.02554 -0.00340 -0.11516 14 4XZ -0.00033 0.11018 0.00112 -0.44383 0.00088 15 4YZ 0.00019 -0.07121 -0.00544 0.00447 0.00331 16 2 C 1S 0.00453 0.00487 0.01199 -0.00088 0.02472 17 2S -0.43198 -0.13427 0.17525 -0.03832 0.39862 18 2PX -0.07707 -0.05164 -0.05264 -0.07679 -0.03084 19 2PY 0.19054 0.00321 0.09911 0.02684 0.04688 20 2PZ 0.05667 0.02267 -0.07466 0.00987 -0.00505 21 3S 1.22841 -0.07211 -0.61491 0.08820 -1.17738 22 3PX 0.16512 0.42116 0.01587 0.04560 -0.05484 23 3PY -0.47118 -0.37269 -0.01838 -0.08771 -0.13954 24 3PZ -0.02897 -0.28203 -0.05991 -0.03889 -0.04724 25 4XX 0.01877 0.03465 0.11138 0.02737 -0.02238 26 4YY 0.00973 0.00696 -0.24302 -0.02600 0.16308 27 4ZZ -0.03266 -0.05588 0.15530 -0.00595 -0.09192 28 4XY -0.05533 -0.03628 -0.00431 0.04559 0.02399 29 4XZ 0.01585 -0.04381 0.03209 0.27909 0.10014 30 4YZ -0.00120 -0.03375 -0.03293 -0.00280 0.00227 31 3 H 1S 0.29522 0.14191 0.08840 0.10002 0.05690 32 2S -0.93069 -0.67399 0.10087 -0.16178 0.24310 33 3PX 0.03363 0.02710 0.04555 0.01624 -0.04103 34 3PY -0.01468 0.02258 0.04698 0.00080 -0.06036 35 3PZ 0.00953 0.00624 0.00576 0.08514 0.03674 36 4 H 1S 0.03391 0.13643 0.06599 -0.02607 0.03542 37 2S -0.33203 -0.00466 0.09140 -0.05159 0.10697 38 3PX -0.01677 -0.00004 -0.05119 0.00021 0.02732 39 3PY -0.01088 -0.00923 0.06819 0.01324 -0.03021 40 3PZ -0.00621 0.01763 -0.01072 -0.08418 -0.01786 41 5 H 1S 0.04559 0.03841 -0.03820 -0.00069 0.12856 42 2S -0.11030 0.03132 0.10304 0.01482 0.21085 43 3PX -0.02072 0.00513 -0.00700 -0.09535 -0.02198 44 3PY 0.01126 0.01425 -0.07263 -0.00673 0.02545 45 3PZ -0.00504 -0.00163 -0.02967 -0.00672 0.01743 46 6 C 1S 0.00463 -0.00500 0.01206 0.00097 0.02506 47 2S -0.43155 0.13202 0.17669 0.03995 0.40327 48 2PX -0.07832 0.05256 -0.05268 0.07680 -0.03131 49 2PY 0.18925 -0.00336 0.10024 -0.02631 0.04663 50 2PZ -0.06012 0.02183 0.07297 0.01028 0.00376 51 3S 1.22608 0.08116 -0.61724 -0.09213 -1.18876 52 3PX 0.16903 -0.42312 0.01389 -0.04569 -0.05577 53 3PY -0.46987 0.36812 -0.01582 0.08652 -0.13652 54 3PZ 0.03841 -0.28890 0.05963 -0.04053 0.05092 55 4XX 0.01910 -0.03530 0.11115 -0.02677 -0.02231 56 4YY 0.00968 -0.00708 -0.24189 0.02521 0.16328 57 4ZZ -0.03277 0.05651 0.15465 0.00636 -0.09141 58 4XY -0.05576 0.03546 -0.00426 -0.04124 0.02258 59 4XZ -0.01460 -0.04429 -0.03282 0.27980 -0.09999 60 4YZ 0.00053 -0.03284 0.04022 -0.00304 -0.00699 61 7 H 1S 0.29643 -0.14241 0.08815 -0.09973 0.05757 62 2S -0.93351 0.67297 0.10458 0.16234 0.24787 63 3PX 0.03382 -0.02730 0.04530 -0.01606 -0.04106 64 3PY -0.01477 -0.02265 0.04665 0.00070 -0.06112 65 3PZ -0.00921 0.00665 -0.00666 0.08521 -0.03529 66 8 H 1S 0.04563 -0.03839 -0.03804 0.00073 0.12909 67 2S -0.11087 -0.03283 0.10278 -0.01351 0.21097 68 3PX -0.02054 -0.00522 -0.00714 0.09529 -0.02158 69 3PY 0.01142 -0.01398 -0.07217 0.00644 0.02534 70 3PZ 0.00488 -0.00145 0.03083 -0.00677 -0.01797 71 9 H 1S 0.03452 -0.13747 0.06551 0.02648 0.03561 72 2S -0.32967 0.00293 0.09172 0.05199 0.10995 73 3PX -0.01671 0.00015 -0.05116 -0.00039 0.02736 74 3PY -0.01069 0.00923 0.06838 -0.01437 -0.02979 75 3PZ 0.00630 0.01750 0.00988 -0.08393 0.01827 76 10 C 1S -0.01861 0.00000 0.00130 -0.00004 0.00620 77 2S 0.03246 0.00056 0.02315 -0.00035 0.06352 78 2PX -0.06421 -0.00076 0.08993 -0.00007 0.22018 79 2PY -0.00852 0.00152 -0.02330 -0.00041 0.11321 80 2PZ -0.00013 0.19614 0.00045 -0.04746 -0.00074 81 3S -0.03582 -0.00413 0.45022 0.00093 0.44493 82 3PX 0.23998 0.00074 -0.12871 0.00015 -0.29773 83 3PY -0.10144 0.00038 -0.43698 -0.00136 -0.62975 84 3PZ 0.00119 -0.21005 0.00400 -0.09792 0.00571 85 4XX -0.00540 -0.00024 0.18671 0.00028 -0.09592 86 4YY -0.02511 0.00008 -0.24451 -0.00136 0.20658 87 4ZZ 0.00146 0.00003 0.08671 0.00101 -0.07638 88 4XY -0.02604 -0.00082 -0.03960 0.00230 -0.06870 89 4XZ 0.00035 -0.12432 -0.00025 0.27111 0.00030 90 4YZ 0.00024 -0.00441 0.00334 -0.06943 -0.00269 91 11 H 1S -0.07669 -0.06791 0.06417 0.05137 0.05591 92 2S 0.11550 0.17536 0.04777 0.07000 0.08610 93 3PX -0.00710 -0.03971 -0.02921 0.08096 -0.04132 94 3PY -0.00812 -0.00361 -0.06600 0.00775 0.03341 95 3PZ -0.00310 -0.01670 0.05507 0.00582 -0.03068 96 12 H 1S -0.07648 0.06713 0.06463 -0.05134 0.05670 97 2S 0.11554 -0.17457 0.04810 -0.06981 0.08604 98 3PX -0.00715 0.03993 -0.02893 -0.08103 -0.04130 99 3PY -0.00804 0.00342 -0.06683 -0.00781 0.03405 100 3PZ 0.00329 -0.01662 -0.05398 0.00580 0.03010 101 13 H 1S -0.14767 0.00048 -0.13235 -0.00016 -0.05361 102 2S 0.29622 0.00144 -0.23669 -0.00023 -0.39162 103 3PX 0.00178 0.00011 -0.03978 -0.00005 0.01743 104 3PY 0.02257 0.00043 0.06091 -0.00069 -0.08160 105 3PZ -0.00023 0.04902 -0.00026 -0.08851 0.00085 106 14 C 1S 0.00401 0.00008 -0.02929 -0.00003 -0.06128 107 2S -0.12417 0.00065 -0.40105 -0.00036 -0.80278 108 2PX -0.00408 -0.00051 0.01685 -0.00017 -0.01687 109 2PY -0.06270 -0.00122 -0.10308 -0.00043 0.00532 110 2PZ 0.00068 -0.15697 0.00049 -0.04568 -0.00047 111 3S 0.70032 -0.00112 0.96986 0.00103 1.99712 112 3PX 0.62256 0.00383 -0.62405 0.00057 -1.24855 113 3PY -0.14499 0.00919 0.10471 0.00314 0.00970 114 3PZ 0.00035 1.32899 0.00272 0.46771 0.00543 115 4XX 0.07266 0.00011 0.12617 0.00019 -0.13089 116 4YY 0.07218 -0.00214 -0.22120 0.00019 0.11377 117 4ZZ -0.06565 0.00226 0.03873 -0.00046 -0.07477 118 4XY -0.09987 0.00063 -0.04886 0.00238 0.00709 119 4XZ 0.00073 0.07535 0.00033 0.34157 0.00026 120 4YZ -0.00095 -0.16314 0.00173 0.04926 -0.00144 121 15 H 1S -0.08026 0.24630 -0.06545 0.05699 -0.22583 122 2S -0.00417 0.30945 -0.16422 0.23982 -0.26823 123 3PX -0.00251 -0.01580 -0.01430 -0.10329 -0.04188 124 3PY 0.02320 0.01455 -0.03677 0.01202 0.04727 125 3PZ 0.01075 0.03297 -0.03856 0.00910 0.03549 126 16 H 1S -0.07956 -0.24553 -0.06681 -0.05667 -0.22761 127 2S -0.00489 -0.30968 -0.16611 -0.24053 -0.27285 128 3PX -0.00257 0.01593 -0.01430 0.10342 -0.04162 129 3PY 0.02309 -0.01407 -0.03633 -0.01207 0.04646 130 3PZ -0.01117 0.03323 0.03922 0.00944 -0.03591 131 17 O 1S -0.00047 0.00007 -0.02057 0.00003 -0.03901 132 2S -0.65654 0.00179 -0.32352 0.00067 -0.56413 133 2PX -0.44538 0.00203 -0.14710 0.00051 -0.12962 134 2PY 0.44679 0.00734 -0.31762 0.00066 -0.31779 135 2PZ -0.00204 0.69826 0.00403 0.07624 0.00376 136 3S 1.00708 -0.00515 0.89710 -0.00198 1.47871 137 3PX 0.98187 -0.00290 0.46771 -0.00077 0.58395 138 3PY -0.77621 -0.01223 0.57979 -0.00215 0.88709 139 3PZ 0.00367 -1.17581 -0.00816 -0.25094 -0.01107 140 4XX -0.13946 -0.00006 -0.18134 -0.00013 -0.20843 141 4YY -0.21937 0.00138 -0.06217 0.00178 -0.30042 142 4ZZ -0.21577 0.00022 -0.02741 -0.00117 0.05336 143 4XY 0.03718 -0.00153 -0.02066 -0.00096 -0.03430 144 4XZ -0.00061 -0.15504 0.00003 -0.10376 0.00128 145 4YZ -0.00011 0.05918 0.00060 0.12811 0.00435 146 18 H 1S 0.16763 -0.00032 -0.21067 -0.00013 -0.45660 147 2S -0.95151 0.00159 -0.33131 0.00077 -0.32829 148 3PX 0.07048 -0.00023 0.03213 -0.00005 0.03643 149 3PY 0.02132 -0.00090 0.03866 -0.00060 0.00676 150 3PZ -0.00047 -0.07108 -0.00067 -0.03639 -0.00013 76 77 78 79 80 V V V V V Eigenvalues -- 1.16082 1.24961 1.27996 1.29350 1.31145 1 1 N 1S -0.00626 0.00013 0.00186 0.00000 -0.00033 2 2S -0.01309 0.00084 0.00731 -0.00042 -0.00650 3 2PX 0.19194 -0.00081 -0.06025 -0.00017 -0.00042 4 2PY -0.10402 0.00041 0.03848 0.00022 -0.00220 5 2PZ 0.00066 -0.00336 -0.00028 0.03057 -0.00271 6 3S 0.69239 -0.00623 -0.10325 0.00215 0.02104 7 3PX -0.54280 -0.00343 0.98033 0.00459 -0.01418 8 3PY 0.03292 -0.00791 -0.66772 -0.00358 0.01935 9 3PZ -0.00173 -0.95280 0.00446 -0.40080 -0.14633 10 4XX -0.00998 0.00014 -0.00575 0.00026 0.00014 11 4YY -0.03501 0.00093 -0.01156 -0.00033 -0.00118 12 4ZZ 0.06052 -0.00067 0.01445 -0.00007 -0.00173 13 4XY 0.06973 -0.00108 0.04987 0.00020 0.00106 14 4XZ -0.00057 -0.02331 0.00006 -0.03987 0.00245 15 4YZ 0.00096 0.04694 0.00006 0.01381 0.02419 16 2 C 1S 0.03615 0.09945 0.03056 0.02616 0.01786 17 2S 0.55205 1.30388 0.37410 0.33261 0.23320 18 2PX 0.13752 0.00892 -0.20142 -0.12935 -0.03560 19 2PY 0.14220 -0.01677 0.08160 -0.05999 0.13041 20 2PZ 0.06595 0.17427 0.00065 0.07561 -0.05815 21 3S -1.20379 -3.61994 -1.09770 -0.99443 -0.62145 22 3PX -0.15437 -0.13752 0.69539 0.48297 0.14656 23 3PY -0.56411 -0.07293 -0.32176 0.12376 -0.51891 24 3PZ -0.02544 -0.84013 -0.12373 -0.38323 0.21070 25 4XX 0.00606 0.03899 0.01481 -0.02770 0.14740 26 4YY 0.05879 0.05279 0.02756 0.14772 -0.39217 27 4ZZ -0.00125 0.06329 0.00002 -0.08771 0.26505 28 4XY -0.04260 0.01160 0.01213 0.07431 0.00934 29 4XZ -0.07443 -0.07961 0.09467 0.32638 0.10452 30 4YZ 0.03781 -0.00896 -0.00299 0.00717 -0.03391 31 3 H 1S 0.18796 0.37699 0.00279 0.07116 0.02487 32 2S -0.12470 0.60287 -0.26347 -0.01526 -0.11570 33 3PX -0.00695 -0.00195 0.03218 0.02318 0.07789 34 3PY 0.00779 -0.01559 0.01893 0.01328 0.08550 35 3PZ -0.01184 -0.08014 0.07602 0.10072 0.09485 36 4 H 1S 0.12735 0.33873 0.19378 0.15238 0.05714 37 2S -0.08474 0.45693 0.35311 0.36635 -0.00425 38 3PX -0.00028 -0.00656 0.04327 0.05962 -0.05156 39 3PY -0.03097 0.01110 -0.05441 -0.06580 0.06466 40 3PZ 0.04185 -0.00511 -0.06507 -0.17523 0.00962 41 5 H 1S 0.22884 0.28234 0.14526 0.05490 0.11667 42 2S 0.36534 0.11980 0.18463 -0.06375 0.30208 43 3PX -0.01997 0.02852 0.03367 -0.05986 -0.02444 44 3PY -0.02443 0.02048 -0.01601 0.07287 -0.18430 45 3PZ -0.02404 0.00366 -0.00818 0.03922 -0.11050 46 6 C 1S 0.03561 -0.09972 0.03037 -0.02619 -0.01968 47 2S 0.54426 -1.30806 0.37179 -0.33337 -0.26028 48 2PX 0.13721 -0.00895 -0.20340 0.12698 0.03534 49 2PY 0.14165 0.01864 0.08142 0.06171 -0.13514 50 2PZ -0.06744 0.17443 -0.00174 0.07437 -0.05608 51 3S -1.18212 3.63001 -1.09107 0.99636 0.69352 52 3PX -0.15221 0.13529 0.70312 -0.47344 -0.14417 53 3PY -0.56603 0.06456 -0.31811 -0.13120 0.53483 54 3PZ 0.03087 -0.84236 0.12801 -0.38031 0.19887 55 4XX 0.00583 -0.03900 0.01457 0.02793 -0.14673 56 4YY 0.05759 -0.05331 0.02745 -0.14712 0.39008 57 4ZZ -0.00082 -0.06296 -0.00008 0.08677 -0.26612 58 4XY -0.04159 -0.01207 0.01167 -0.06921 -0.00660 59 4XZ 0.07326 -0.08150 -0.09998 0.32512 0.09345 60 4YZ -0.03895 -0.00886 0.00247 0.01150 -0.04609 61 7 H 1S 0.18641 -0.37733 0.00172 -0.07135 -0.02570 62 2S -0.13158 -0.60108 -0.26688 0.00859 0.10270 63 3PX -0.00669 0.00186 0.03272 -0.02272 -0.07713 64 3PY 0.00827 0.01406 0.01821 -0.01117 -0.08232 65 3PZ 0.01061 -0.08081 -0.07843 0.09958 0.09233 66 8 H 1S 0.22756 -0.28416 0.14475 -0.05479 -0.12495 67 2S 0.36470 -0.12237 0.18327 0.06376 -0.31338 68 3PX -0.02066 -0.02890 0.03265 0.05973 0.02086 69 3PY -0.02413 -0.02019 -0.01592 -0.07216 0.18404 70 3PZ 0.02446 0.00380 0.00841 0.04047 -0.11405 71 9 H 1S 0.12577 -0.34052 0.19403 -0.15092 -0.06396 72 2S -0.08823 -0.45778 0.35569 -0.36297 -0.00099 73 3PX -0.00010 0.00633 0.04390 -0.05921 0.05131 74 3PY -0.03197 -0.01066 -0.05399 0.06234 -0.06385 75 3PZ -0.04074 -0.00434 0.06809 -0.17475 0.01594 76 10 C 1S -0.01192 0.00055 -0.11597 -0.00033 0.00259 77 2S -0.14528 0.00714 -1.47838 -0.00374 0.03594 78 2PX 0.00158 0.00120 -0.06729 0.00061 0.00584 79 2PY 0.07419 0.00087 0.14516 0.00184 0.00202 80 2PZ -0.00070 0.10873 -0.00196 0.12857 0.16389 81 3S 0.03158 -0.01766 4.24545 0.01167 -0.10110 82 3PX -0.33578 -0.00380 0.61476 -0.00075 -0.02965 83 3PY -0.14007 -0.00417 -0.80512 -0.00826 -0.00510 84 3PZ 0.00116 -0.42883 0.00941 -0.46456 -0.65054 85 4XX 0.00782 -0.00003 -0.19935 -0.00208 -0.00638 86 4YY -0.11764 0.00093 0.17697 0.00313 0.01361 87 4ZZ 0.06629 -0.00001 -0.12974 -0.00153 -0.00428 88 4XY 0.03953 0.00064 -0.00543 -0.00166 -0.00310 89 4XZ 0.00039 0.11020 0.00211 -0.18392 -0.34122 90 4YZ 0.00165 -0.03425 -0.00349 0.03646 0.07698 91 11 H 1S 0.02924 0.10497 -0.41256 0.05614 0.08041 92 2S -0.02974 0.17065 -0.32718 0.18957 0.26969 93 3PX 0.00156 0.01737 -0.00456 -0.08861 -0.16384 94 3PY -0.04547 0.02084 0.03023 0.04232 0.05197 95 3PZ 0.02344 -0.02036 -0.03691 -0.03968 -0.05150 96 12 H 1S 0.02871 -0.10081 -0.41204 -0.05794 -0.05888 97 2S -0.02925 -0.16486 -0.32521 -0.19073 -0.24297 98 3PX 0.00106 -0.01818 -0.00638 0.08812 0.15937 99 3PY -0.04577 -0.02039 0.03162 -0.04203 -0.04738 100 3PZ -0.02261 -0.01964 0.03704 -0.03801 -0.04661 101 13 H 1S -0.11139 0.00156 -0.43785 -0.00134 0.00791 102 2S -0.14652 0.00040 -0.50354 -0.00284 0.00179 103 3PX -0.01348 0.00022 0.07154 0.00063 0.00223 104 3PY 0.01675 -0.00113 -0.11462 -0.00095 -0.00418 105 3PZ -0.00041 -0.07203 0.00055 0.02253 0.03923 106 14 C 1S -0.02433 -0.00050 0.05027 0.00045 -0.00048 107 2S -0.20432 -0.00671 0.62974 0.00637 -0.00580 108 2PX 0.07518 0.00082 -0.11019 -0.00007 0.00714 109 2PY 0.11459 0.00029 -0.02339 -0.00152 -0.00496 110 2PZ -0.00023 0.18519 0.00109 -0.07042 0.09708 111 3S -0.36988 0.02494 -1.62080 -0.02099 0.01081 112 3PX -0.75705 -0.00199 0.50443 -0.00255 -0.02005 113 3PY 0.09767 -0.00616 0.06547 0.01000 0.02130 114 3PZ -0.00497 -0.90095 -0.00563 0.50529 -0.37490 115 4XX 0.00136 -0.00013 0.21010 0.00280 0.00934 116 4YY -0.12503 -0.00028 -0.22821 -0.00463 -0.01205 117 4ZZ 0.04488 0.00009 0.08235 0.00217 0.00157 118 4XY 0.08186 -0.00056 -0.01947 -0.00264 0.00043 119 4XZ 0.00009 0.02010 0.00273 -0.40067 0.08442 120 4YZ 0.00135 -0.03202 0.00283 -0.08845 0.05036 121 15 H 1S 0.00422 -0.18238 0.22267 0.08466 -0.02972 122 2S 0.08718 -0.36280 0.18318 0.14463 -0.16660 123 3PX -0.01735 -0.03458 0.00585 0.15605 -0.05546 124 3PY -0.01362 -0.05787 -0.05966 0.05376 -0.02091 125 3PZ -0.00877 -0.04305 -0.04987 0.03850 -0.02451 126 16 H 1S 0.00584 0.17675 0.22465 -0.08069 0.02459 127 2S 0.09075 0.35548 0.18675 -0.14165 0.15266 128 3PX -0.01649 0.03407 0.00809 -0.15737 0.04833 129 3PY -0.01291 0.05743 -0.05793 -0.05430 0.01755 130 3PZ 0.00854 -0.04404 0.05000 0.04036 -0.02129 131 17 O 1S -0.03301 0.00027 -0.00161 -0.00028 -0.00001 132 2S -0.85714 0.00426 0.08423 -0.00389 -0.00113 133 2PX 0.46901 -0.00145 -0.11553 -0.00009 0.00058 134 2PY 0.06322 0.00027 -0.03562 -0.00098 -0.00090 135 2PZ -0.00131 0.00734 0.00062 0.00050 -0.02990 136 3S 1.86678 -0.01206 0.01931 0.01464 0.01125 137 3PX -1.28730 0.00579 0.17842 -0.00322 -0.01056 138 3PY 0.01248 -0.00105 0.03127 0.00214 -0.00481 139 3PZ 0.00318 0.17713 -0.00039 -0.04246 0.07658 140 4XX -0.43265 0.00104 -0.06262 -0.00364 -0.00912 141 4YY -0.09221 -0.00278 0.20318 0.00174 0.01581 142 4ZZ -0.17382 0.00526 -0.09838 -0.00125 -0.00747 143 4XY 0.13510 -0.00328 -0.01253 0.00137 0.00158 144 4XZ -0.00219 -0.23825 -0.00138 0.11506 0.06487 145 4YZ -0.00192 -0.23742 -0.00243 -0.11298 0.01870 146 18 H 1S 0.25670 -0.00027 -0.02761 0.00019 0.00723 147 2S 0.24660 -0.00078 -0.08567 -0.00002 0.00433 148 3PX -0.12000 -0.00018 -0.00344 -0.00062 -0.00265 149 3PY 0.08016 -0.00168 0.04737 0.00224 0.00561 150 3PZ -0.00141 -0.15493 -0.00102 0.05149 0.03704 81 82 83 84 85 V V V V V Eigenvalues -- 1.31247 1.41963 1.45002 1.56044 1.62161 1 1 N 1S 0.00677 -0.04904 0.00062 -0.06067 -0.04046 2 2S 0.14493 -0.65021 0.00922 -1.09462 -0.67364 3 2PX 0.00905 0.00720 0.00142 -0.25987 0.23239 4 2PY 0.05548 -0.04264 -0.00068 -0.00553 0.07286 5 2PZ -0.00018 0.00000 -0.10645 -0.00068 -0.00060 6 3S -0.47418 1.88161 -0.02679 2.86071 2.00351 7 3PX 0.43888 -0.67247 -0.00133 0.56869 0.24352 8 3PY -0.56994 -0.35313 0.00909 -0.89711 -0.13404 9 3PZ -0.00719 0.00778 0.80480 0.00922 0.01977 10 4XX -0.00703 -0.24998 0.00073 0.24193 -0.20745 11 4YY 0.03147 0.05050 0.00017 -0.29111 0.01994 12 4ZZ 0.03658 -0.06446 0.00259 -0.27634 0.00273 13 4XY -0.02418 0.01306 -0.00129 0.00229 -0.49593 14 4XZ 0.00036 -0.00021 -0.08961 -0.00161 0.00202 15 4YZ 0.00126 -0.00119 -0.08575 -0.00126 0.00738 16 2 C 1S 0.02792 0.05786 -0.04220 0.03326 0.01307 17 2S 0.40457 0.57388 -0.53356 0.29085 -0.05801 18 2PX -0.01006 0.05458 -0.06792 -0.02583 -0.02613 19 2PY 0.06079 0.04238 -0.01282 -0.03858 -0.07576 20 2PZ -0.00365 -0.06570 -0.06061 -0.09444 -0.11903 21 3S -1.09310 -1.95034 1.54535 -1.67163 -0.43861 22 3PX 0.02121 -0.24501 0.08015 -0.28233 0.07285 23 3PY -0.22369 -0.56997 0.21143 -0.32506 -0.00772 24 3PZ -0.05022 -0.19301 0.39773 -0.47611 -0.11846 25 4XX 0.00307 0.02397 0.03522 0.06664 -0.05704 26 4YY -0.00124 -0.02918 -0.04856 0.07170 0.04698 27 4ZZ 0.03558 0.05633 0.00171 -0.12352 0.02519 28 4XY -0.02194 0.04504 0.08978 0.02146 -0.05330 29 4XZ -0.13911 0.06357 0.03803 -0.13867 -0.09817 30 4YZ -0.00063 0.00135 -0.07527 -0.11125 0.03689 31 3 H 1S 0.01686 0.21377 -0.20368 0.12157 0.05076 32 2S 0.14682 0.18994 -0.04883 0.27418 0.00330 33 3PX -0.00208 -0.00063 0.03520 -0.04546 -0.01415 34 3PY -0.01765 -0.03350 0.00776 -0.06610 -0.05695 35 3PZ -0.04406 0.03166 0.06474 -0.04288 -0.14068 36 4 H 1S 0.11020 0.11280 -0.27123 -0.00856 0.10362 37 2S 0.09414 -0.02005 -0.02652 0.10284 0.05342 38 3PX 0.00322 -0.00816 0.01767 0.00832 -0.01898 39 3PY -0.00705 -0.00176 0.02665 0.01548 0.02207 40 3PZ 0.06696 -0.00219 0.03548 0.07935 0.11108 41 5 H 1S 0.12980 0.26400 -0.16397 0.12508 0.01745 42 2S 0.18235 0.31392 -0.11890 0.09886 0.03598 43 3PX 0.04666 -0.02741 0.04620 0.05087 0.03920 44 3PY -0.02924 -0.05666 -0.01054 0.04358 0.01542 45 3PZ -0.01298 -0.03849 0.01921 0.05292 -0.00592 46 6 C 1S 0.02551 0.05851 0.04159 0.03359 0.01324 47 2S 0.37285 0.58240 0.52909 0.29372 -0.04625 48 2PX -0.00629 0.05575 0.06734 -0.02512 -0.02558 49 2PY 0.05135 0.04385 0.01274 -0.03728 -0.07297 50 2PZ 0.00052 0.06421 -0.06262 0.09523 0.11745 51 3S -1.00670 -1.97469 -1.52034 -1.68087 -0.47730 52 3PX 0.00559 -0.24951 -0.07370 -0.28242 0.07416 53 3PY -0.18281 -0.57139 -0.20004 -0.31845 -0.01925 54 3PZ 0.05870 0.20710 0.39586 0.48254 0.13246 55 4XX -0.00767 0.02417 -0.03551 0.06564 -0.05013 56 4YY 0.02606 -0.02967 0.04617 0.07516 0.04141 57 4ZZ 0.01617 0.05710 0.00077 -0.12608 0.02267 58 4XY -0.02096 0.04315 -0.08939 0.02215 -0.05346 59 4XZ 0.15015 -0.06227 0.03728 0.13788 0.09843 60 4YZ -0.00178 0.00007 -0.07649 0.10568 -0.02876 61 7 H 1S 0.01127 0.21659 0.20071 0.12236 0.04769 62 2S 0.15235 0.19310 0.04464 0.27521 0.00714 63 3PX -0.00812 -0.00097 -0.03470 -0.04591 -0.01332 64 3PY -0.02332 -0.03406 -0.00611 -0.06568 -0.05041 65 3PZ 0.05208 -0.03008 0.06394 0.04435 0.13747 66 8 H 1S 0.11800 0.26622 0.16125 0.12690 0.01682 67 2S 0.15824 0.31673 0.11665 0.09952 0.04168 68 3PX 0.04892 -0.02740 -0.04658 0.05013 0.03841 69 3PY -0.01614 -0.05635 0.01086 0.04291 0.01355 70 3PZ 0.00529 0.03976 0.01899 -0.05337 0.00617 71 9 H 1S 0.10100 0.11511 0.27054 -0.00532 0.10368 72 2S 0.08772 -0.02025 0.02660 0.10209 0.05670 73 3PX 0.00641 -0.00862 -0.01737 0.00798 -0.01942 74 3PY -0.01213 -0.00143 -0.02639 0.01345 0.02323 75 3PZ -0.06806 0.00157 0.03694 -0.07827 -0.11335 76 10 C 1S -0.07569 0.00854 -0.00021 0.00699 0.01166 77 2S -1.03882 0.00754 -0.00199 -0.14185 -0.28268 78 2PX -0.16268 -0.04905 0.00018 -0.07990 -0.20882 79 2PY -0.00530 0.16141 -0.00099 0.08063 0.13963 80 2PZ 0.00746 -0.00160 -0.06988 -0.00093 -0.00218 81 3S 2.90652 -0.70757 0.00848 0.21126 0.10969 82 3PX 0.81463 -0.40899 0.00280 0.17699 0.31371 83 3PY -0.06602 -0.26581 0.00036 -0.02832 -0.09432 84 3PZ -0.02854 0.00253 0.10087 0.00047 -0.00264 85 4XX 0.15941 -0.04382 -0.00020 0.14492 0.10235 86 4YY -0.32529 0.09691 0.00027 -0.15843 0.07056 87 4ZZ 0.07693 -0.05127 -0.00011 0.02011 -0.14284 88 4XY 0.00867 0.08402 -0.00124 -0.08066 -0.28326 89 4XZ -0.01357 -0.00189 -0.10689 0.00052 -0.00196 90 4YZ 0.00700 -0.00116 0.00655 0.00149 -0.00261 91 11 H 1S -0.30579 0.06534 0.00572 0.02142 0.09532 92 2S -0.35167 0.23775 -0.08350 -0.01193 -0.03987 93 3PX 0.05329 -0.05460 -0.03787 0.02951 -0.09816 94 3PY -0.06849 0.01425 -0.00565 -0.04337 0.10347 95 3PZ 0.05059 -0.00581 0.00936 0.04610 -0.00295 96 12 H 1S -0.31222 0.06541 -0.00768 0.02104 0.09216 97 2S -0.37493 0.23857 0.08129 -0.01133 -0.04040 98 3PX 0.06637 -0.05363 0.03805 0.02966 -0.09064 99 3PY -0.07368 0.01434 0.00589 -0.04394 0.10067 100 3PZ -0.05369 0.00555 0.00940 -0.04511 0.00094 101 13 H 1S -0.23862 -0.11898 -0.00047 0.07473 0.14237 102 2S -0.07693 -0.11079 -0.00009 -0.01356 0.02777 103 3PX -0.05461 0.09577 0.00005 -0.13088 -0.01698 104 3PY 0.11515 -0.12873 0.00023 0.14956 -0.05344 105 3PZ 0.00032 0.00143 0.03624 -0.00130 0.00184 106 14 C 1S 0.01620 -0.09191 0.00009 0.00913 0.01466 107 2S 0.18590 -1.37675 0.00531 -0.45152 0.51472 108 2PX -0.18816 0.27252 -0.00231 0.20270 -0.18255 109 2PY 0.15338 0.13291 -0.00280 0.24859 -0.05858 110 2PZ 0.00289 -0.00210 -0.09094 -0.00217 -0.00044 111 3S -0.40539 4.02234 -0.00627 0.41723 -1.48796 112 3PX 0.56537 0.25544 0.00009 -0.03459 0.63421 113 3PY -0.61892 -0.81670 0.00266 -0.51991 0.41934 114 3PZ -0.00899 0.00925 -0.10808 0.00454 -0.00846 115 4XX -0.23938 0.01014 -0.00073 0.11116 -0.15393 116 4YY 0.32606 -0.04343 -0.00170 0.07188 -0.08213 117 4ZZ -0.05311 -0.02199 0.00237 -0.13527 0.17360 118 4XY 0.00538 -0.14953 -0.00090 0.18638 -0.36239 119 4XZ 0.00059 -0.00033 -0.04732 -0.00168 0.00539 120 4YZ -0.00162 -0.00063 -0.13769 -0.00312 0.00174 121 15 H 1S 0.08156 -0.39918 -0.09581 0.06286 0.00617 122 2S 0.18657 -0.29392 -0.00118 0.06060 0.15786 123 3PX 0.09268 0.02402 0.05858 -0.02099 -0.08919 124 3PY 0.03572 -0.06126 0.00221 -0.00857 -0.07581 125 3PZ 0.04232 -0.02851 0.02899 -0.04379 0.01470 126 16 H 1S 0.08343 -0.39952 0.09676 0.06402 0.00898 127 2S 0.19888 -0.29660 0.00030 0.05949 0.16080 128 3PX 0.09488 0.02214 -0.05810 -0.02223 -0.08633 129 3PY 0.03640 -0.06120 -0.00110 -0.00848 -0.07336 130 3PZ -0.04444 0.03002 0.02820 0.04477 -0.01399 131 17 O 1S -0.00009 0.06793 -0.00010 0.00147 0.00131 132 2S 0.02886 0.78131 -0.00110 0.22095 -0.22663 133 2PX -0.01880 0.05125 0.00064 -0.22597 0.05722 134 2PY 0.02001 0.18552 -0.00141 -0.00561 -0.05292 135 2PZ -0.00068 -0.00207 -0.13696 -0.00007 -0.00039 136 3S -0.28221 -2.87858 0.00421 -0.49735 0.53425 137 3PX 0.27675 0.34690 -0.00332 0.76311 -0.07242 138 3PY 0.13730 -0.87241 0.00384 0.08380 0.04964 139 3PZ 0.00065 0.00801 0.37850 -0.00078 0.00159 140 4XX 0.24254 0.46757 -0.00251 0.01662 -0.00582 141 4YY -0.39692 0.07382 -0.00849 0.38607 0.01372 142 4ZZ 0.17346 0.08430 0.00966 -0.24154 -0.09862 143 4XY -0.02148 0.01862 -0.00626 0.06319 -0.04416 144 4XZ 0.00348 -0.00143 -0.48329 -0.00377 -0.00278 145 4YZ 0.00498 -0.00053 -0.39757 -0.00809 0.00137 146 18 H 1S -0.19144 0.25865 0.00161 -0.31998 -0.04364 147 2S -0.11406 0.10760 0.00063 -0.10828 -0.13026 148 3PX 0.06962 0.04506 -0.00089 -0.04530 -0.03801 149 3PY -0.13294 -0.13478 -0.00395 0.11668 0.07630 150 3PZ 0.00247 0.00107 -0.36354 -0.00306 -0.00170 86 87 88 89 90 V V V V V Eigenvalues -- 1.62403 1.63671 1.64540 1.65725 1.67056 1 1 N 1S 0.00090 -0.07210 -0.08280 -0.00173 0.00026 2 2S 0.01454 -1.20053 -1.32224 -0.02809 0.00414 3 2PX -0.00366 0.02355 0.18850 0.00558 -0.00327 4 2PY -0.00213 0.19157 -0.07199 -0.00114 -0.00161 5 2PZ 0.05743 0.00026 0.00047 -0.11079 -0.51671 6 3S -0.04367 3.54667 4.11603 0.08596 -0.01234 7 3PX -0.00275 -0.23525 -0.67799 -0.01825 0.01072 8 3PY 0.00847 0.03760 0.34230 0.00605 0.00851 9 3PZ 0.94578 0.00073 -0.00509 0.40488 1.76295 10 4XX 0.00508 -0.17054 -0.20999 -0.00297 -0.00116 11 4YY 0.00896 -0.49441 0.27228 -0.00010 -0.00387 12 4ZZ -0.01006 0.35544 -0.39628 -0.00398 0.00605 13 4XY 0.00763 0.07649 0.11324 0.00503 0.00046 14 4XZ 0.01661 -0.00321 -0.01134 0.64444 -0.15961 15 4YZ 0.48928 0.01142 -0.00657 -0.07495 -0.24829 16 2 C 1S -0.00299 0.01866 0.01367 -0.00134 -0.00875 17 2S -0.36910 -0.20055 0.00079 0.05544 0.29598 18 2PX -0.00812 -0.01116 0.01514 0.04303 -0.00072 19 2PY -0.04852 -0.20737 -0.10138 0.03353 0.21568 20 2PZ -0.10765 -0.21773 -0.15118 0.04655 0.25428 21 3S 1.08370 -0.55992 -0.80770 0.10117 0.57599 22 3PX -0.00236 0.15378 0.31921 0.08058 -0.05418 23 3PY 0.39977 0.05477 -0.05163 0.07049 0.23989 24 3PZ 0.42895 -0.03459 -0.25770 -0.03970 -0.20822 25 4XX -0.21239 0.02154 -0.05693 -0.00656 -0.04962 26 4YY 0.12625 -0.09033 0.08779 0.01295 0.13731 27 4ZZ 0.12486 0.09967 -0.03408 -0.01131 -0.13377 28 4XY 0.02658 -0.00665 -0.04630 -0.10213 0.02729 29 4XZ 0.01764 0.09299 0.16280 0.14942 -0.03512 30 4YZ 0.27915 0.15307 -0.08938 -0.05622 -0.19304 31 3 H 1S 0.06842 0.01995 0.00092 -0.16049 0.05426 32 2S -0.09110 0.08315 0.01060 0.12609 -0.05816 33 3PX -0.01345 0.04695 -0.00188 0.01349 -0.06483 34 3PY -0.12148 0.04677 0.00809 0.07237 -0.05224 35 3PZ -0.08208 0.08949 0.04257 0.19521 -0.03245 36 4 H 1S 0.04900 0.08850 0.18934 0.14779 -0.03864 37 2S -0.10720 0.15860 0.16825 -0.08380 -0.03025 38 3PX 0.00912 -0.05098 0.00959 0.01661 0.03406 39 3PY -0.11115 0.02636 -0.08604 -0.08295 0.01193 40 3PZ -0.10340 -0.02105 -0.15635 -0.18017 0.04805 41 5 H 1S 0.03591 0.16385 -0.08573 -0.04199 -0.16049 42 2S -0.15877 -0.03277 0.14741 -0.04444 -0.17125 43 3PX 0.01768 -0.01922 -0.05086 0.00125 0.00853 44 3PY 0.05409 -0.13601 0.13874 -0.00801 0.02126 45 3PZ 0.00651 -0.17834 0.12061 0.01856 0.09129 46 6 C 1S 0.00243 0.01865 0.01358 0.00204 0.00860 47 2S 0.37392 -0.19454 -0.00190 -0.05674 -0.29922 48 2PX 0.00890 -0.01056 0.01633 -0.04237 0.00028 49 2PY 0.05120 -0.20225 -0.09950 -0.03798 -0.21217 50 2PZ -0.11429 0.21828 0.15343 0.05430 0.25846 51 3S -1.06893 -0.56979 -0.80093 -0.13709 -0.56876 52 3PX -0.00057 0.15508 0.32275 -0.06464 0.04844 53 3PY -0.39386 0.05223 -0.04540 -0.07367 -0.23763 54 3PZ 0.43304 0.04045 0.25580 -0.02762 -0.20582 55 4XX 0.21404 0.02369 -0.05734 0.00570 0.04749 56 4YY -0.11827 -0.09535 0.08999 -0.01168 -0.14182 57 4ZZ -0.13543 0.10182 -0.03560 0.01127 0.14058 58 4XY -0.02422 -0.00922 -0.05177 0.10139 -0.02665 59 4XZ 0.01550 -0.09410 -0.16704 0.14026 -0.03135 60 4YZ 0.28262 -0.14480 0.08643 -0.05405 -0.18980 61 7 H 1S -0.07031 0.01778 -0.00451 0.15911 -0.05223 62 2S 0.09069 0.08499 0.01376 -0.12572 0.05992 63 3PX 0.01302 0.04683 -0.00088 -0.01326 0.06501 64 3PY 0.12127 0.04721 0.00971 -0.06845 0.05107 65 3PZ -0.08749 -0.09328 -0.04893 0.19384 -0.03238 66 8 H 1S -0.03856 0.16223 -0.08594 0.04146 0.15967 67 2S 0.15865 -0.03201 0.14639 0.04889 0.16926 68 3PX -0.01866 -0.01923 -0.05073 -0.00375 -0.00741 69 3PY -0.05227 -0.13369 0.13662 0.01182 -0.02032 70 3PZ 0.00441 0.18005 -0.12286 0.01602 0.09243 71 9 H 1S -0.05311 0.08941 0.19361 -0.13973 0.03755 72 2S 0.10495 0.15908 0.16558 0.09205 0.02889 73 3PX -0.00771 -0.05082 0.01015 -0.01694 -0.03415 74 3PY 0.10820 0.02730 -0.08639 0.07756 -0.01114 75 3PZ -0.10161 0.02097 0.16393 -0.17633 0.04738 76 10 C 1S -0.00028 0.02456 0.03344 0.00075 -0.00018 77 2S 0.00227 0.27534 0.06908 0.00078 0.00297 78 2PX 0.00294 -0.03854 -0.24225 -0.00528 0.00289 79 2PY -0.00245 0.05507 0.14908 0.00413 -0.00278 80 2PZ -0.04982 -0.00086 -0.00163 0.02593 -0.05394 81 3S 0.00569 -1.45915 -1.67647 -0.03498 0.00717 82 3PX -0.00217 -0.37536 -0.33497 -0.00468 -0.00030 83 3PY -0.00217 0.55262 0.37307 0.00933 -0.00504 84 3PZ -0.12099 -0.00400 -0.00536 0.03917 -0.58727 85 4XX -0.00043 -0.15735 0.02480 0.00087 -0.00155 86 4YY -0.00055 -0.11306 0.01831 0.00092 -0.00176 87 4ZZ 0.00062 0.26405 -0.02370 -0.00116 0.00272 88 4XY 0.00146 0.12933 0.03256 -0.00046 -0.00051 89 4XZ -0.20793 -0.00182 -0.00205 0.08065 -0.31753 90 4YZ 0.01603 0.00322 -0.00294 0.14652 -0.11036 91 11 H 1S 0.03772 -0.04969 0.15707 -0.15069 0.20530 92 2S 0.01639 0.13308 0.08000 0.09638 0.09029 93 3PX -0.18320 0.07971 -0.03046 0.14310 -0.14765 94 3PY 0.06169 -0.07470 0.02514 -0.09965 0.04665 95 3PZ -0.00988 0.00326 0.00768 0.01193 0.00750 96 12 H 1S -0.03993 -0.05093 0.15131 0.15571 -0.20733 97 2S -0.01675 0.13469 0.08218 -0.09235 -0.09172 98 3PX 0.18531 0.08249 -0.02542 -0.14381 0.14828 99 3PY -0.06450 -0.07619 0.02173 0.09985 -0.04723 100 3PZ -0.00911 -0.00213 -0.00848 0.00927 0.00907 101 13 H 1S -0.00289 0.20760 0.05531 0.00356 -0.00106 102 2S -0.00078 0.11880 0.27481 0.00532 -0.00076 103 3PX 0.00003 -0.04313 0.02338 -0.00100 0.00075 104 3PY 0.00160 0.04907 -0.05360 -0.00024 0.00039 105 3PZ 0.07260 -0.00004 0.00072 -0.02912 0.05960 106 14 C 1S -0.00033 0.03900 0.05596 0.00097 0.00003 107 2S -0.01045 0.43453 0.40364 0.00872 -0.00030 108 2PX 0.00318 0.00519 0.09222 0.00056 -0.00019 109 2PY 0.00063 0.02837 0.05380 0.00003 0.00013 110 2PZ -0.05164 -0.00026 0.00031 -0.03871 -0.02982 111 3S 0.03097 -1.82955 -2.15182 -0.03765 -0.00284 112 3PX -0.01044 0.11707 0.15009 0.00413 -0.00319 113 3PY -0.01155 0.50262 0.35855 0.00432 -0.00236 114 3PZ -0.31740 -0.00271 0.00235 -0.47800 -0.80871 115 4XX 0.00409 -0.14130 0.08865 0.00024 0.00008 116 4YY 0.00097 -0.02315 0.08057 -0.00129 -0.00231 117 4ZZ -0.00383 0.14306 -0.14298 0.00108 0.00240 118 4XY 0.00713 0.02311 0.01580 0.00042 0.00251 119 4XZ 0.14952 -0.00006 -0.00164 0.12745 0.19162 120 4YZ -0.02866 0.00195 0.00099 -0.16221 -0.09946 121 15 H 1S -0.09978 0.06722 0.31684 -0.25995 -0.21616 122 2S -0.07636 0.16979 0.10819 -0.00160 -0.19555 123 3PX -0.09092 -0.03306 0.05672 -0.09564 0.09906 124 3PY -0.10518 0.00440 0.11709 -0.18126 -0.08954 125 3PZ -0.02051 0.02024 0.01335 -0.05685 -0.01449 126 16 H 1S 0.10064 0.06571 0.30928 0.26913 0.21510 127 2S 0.06917 0.17036 0.10936 0.00565 0.19521 128 3PX 0.09419 -0.03262 0.05246 0.09658 -0.09928 129 3PY 0.10767 0.00385 0.11156 0.18312 0.08869 130 3PZ -0.02114 -0.02015 -0.01367 -0.06003 -0.01547 131 17 O 1S 0.00011 -0.02935 -0.02182 -0.00043 -0.00014 132 2S 0.00448 -0.19265 -0.44809 -0.00706 -0.00138 133 2PX -0.00033 -0.11825 0.09855 0.00091 -0.00086 134 2PY 0.00049 -0.06299 -0.08463 -0.00233 -0.00073 135 2PZ -0.06867 0.00081 0.00234 -0.11756 -0.08567 136 3S -0.01321 1.02613 1.32950 0.02265 0.00619 137 3PX 0.00071 0.02008 -0.40303 -0.00622 0.00083 138 3PY -0.00086 0.36097 0.36780 0.00788 0.00386 139 3PZ 0.17530 -0.00329 -0.00640 0.25749 0.17653 140 4XX 0.00010 -0.09600 -0.03359 -0.00099 0.00005 141 4YY 0.00214 -0.08882 -0.34142 -0.00316 0.00562 142 4ZZ -0.00003 0.00527 0.10893 -0.00050 -0.00630 143 4XY -0.00069 -0.04969 0.00610 -0.00153 -0.00033 144 4XZ -0.19372 -0.00037 0.00271 -0.16709 -0.16982 145 4YZ 0.14853 0.00048 0.00300 0.14367 0.41255 146 18 H 1S 0.00147 -0.13680 -0.08792 -0.00116 -0.00183 147 2S 0.00285 -0.12358 -0.01903 -0.00099 -0.00054 148 3PX 0.00070 -0.01176 0.04222 0.00046 0.00058 149 3PY -0.00240 0.03272 -0.05710 -0.00073 0.00053 150 3PZ -0.06792 -0.00167 0.00028 -0.00279 0.11504 91 92 93 94 95 V V V V V Eigenvalues -- 1.68244 1.70876 1.76668 1.79023 1.82901 1 1 N 1S -0.00152 0.01104 0.00006 0.02837 -0.01775 2 2S 0.06953 0.31912 0.00073 0.38681 -0.10812 3 2PX 0.37879 0.34220 -0.00055 0.07353 -0.01585 4 2PY -0.44861 0.35880 -0.00221 0.14223 0.00728 5 2PZ 0.00081 -0.00363 -0.33857 0.00115 0.01084 6 3S -0.06452 -0.86321 -0.00468 -1.46393 0.56800 7 3PX -1.27146 -1.48668 -0.00400 -0.95809 0.21092 8 3PY 1.39874 -1.80338 0.01043 -0.31105 -0.10585 9 3PZ -0.00292 0.01637 1.29242 -0.00547 -0.03736 10 4XX 0.32928 0.05364 -0.00135 -0.12504 0.03039 11 4YY -0.23745 -0.03575 0.00090 0.13061 -0.06412 12 4ZZ -0.09330 0.02121 0.00063 0.08486 -0.02317 13 4XY -0.14552 -0.05999 0.00119 -0.03861 0.02440 14 4XZ -0.00152 -0.00160 0.11266 -0.00046 -0.00841 15 4YZ -0.00005 0.00036 -0.01476 -0.00026 0.00130 16 2 C 1S -0.00861 0.00748 -0.01288 0.00948 -0.00053 17 2S 0.15952 0.01676 0.05227 0.01948 -0.01660 18 2PX 0.04015 0.04099 0.00251 0.04575 0.03141 19 2PY 0.08362 -0.00419 0.09201 0.01535 -0.03901 20 2PZ 0.18225 -0.08693 0.10728 0.00675 -0.01422 21 3S 0.38773 -0.59193 0.69636 -0.00404 -0.13014 22 3PX 0.39148 0.35191 0.14240 -0.05050 -0.22777 23 3PY -0.37874 0.14216 0.29831 0.03175 0.08936 24 3PZ 0.20428 -0.36923 -0.00024 0.06028 -0.13208 25 4XX 0.27034 -0.14269 -0.06609 -0.06217 -0.02157 26 4YY -0.22953 0.23625 0.11789 0.04953 0.00763 27 4ZZ -0.07414 -0.07951 -0.09762 0.06277 0.00484 28 4XY -0.07775 -0.04757 -0.06307 0.03929 0.14557 29 4XZ 0.20371 0.23143 0.02688 0.09556 -0.03720 30 4YZ -0.04920 -0.05377 -0.08881 0.08687 -0.07697 31 3 H 1S -0.25960 -0.01882 -0.10193 0.04841 0.12900 32 2S -0.19817 -0.00153 -0.01770 0.00792 0.09239 33 3PX 0.01406 -0.04889 -0.00836 0.01327 0.23684 34 3PY 0.14108 -0.06115 0.03265 -0.02492 0.21767 35 3PZ 0.13026 0.10718 -0.00303 0.00368 -0.13872 36 4 H 1S -0.04593 0.16730 0.06136 0.00851 -0.09663 37 2S 0.01175 0.16844 -0.02229 -0.05055 0.01257 38 3PX -0.01104 0.01240 0.05057 0.01226 0.23174 39 3PY 0.06692 -0.09917 -0.09252 -0.04041 -0.24987 40 3PZ -0.02067 -0.09431 -0.02481 -0.03471 0.18680 41 5 H 1S 0.14790 -0.09324 -0.13203 0.04417 -0.06664 42 2S 0.02024 -0.02800 -0.10462 -0.03079 -0.02490 43 3PX -0.07639 -0.06316 -0.06662 -0.04958 -0.28053 44 3PY -0.08913 0.07608 0.04633 -0.00934 -0.01206 45 3PZ -0.07762 0.09613 0.07530 -0.01371 0.03445 46 6 C 1S -0.00855 0.00753 0.01313 0.00929 -0.00034 47 2S 0.15542 0.01601 -0.05127 0.02076 0.00507 48 2PX 0.04024 0.04131 -0.00186 0.04554 0.04874 49 2PY 0.07837 -0.00338 -0.09022 0.01647 -0.00327 50 2PZ -0.18064 0.08772 0.10883 -0.00862 0.02688 51 3S 0.38441 -0.59363 -0.69908 0.00391 -0.12876 52 3PX 0.39196 0.35184 -0.14589 -0.04744 -0.30072 53 3PY -0.38341 0.14707 -0.29979 0.03456 -0.04529 54 3PZ -0.20184 0.36561 0.00355 -0.06035 0.02992 55 4XX 0.27061 -0.14240 0.06576 -0.06292 0.05161 56 4YY -0.23007 0.23708 -0.12054 0.04887 -0.00578 57 4ZZ -0.07315 -0.08025 0.10137 0.06319 -0.05943 58 4XY -0.08099 -0.05198 0.06507 0.03598 0.18142 59 4XZ -0.20389 -0.23132 0.02531 -0.09649 0.04349 60 4YZ 0.05010 0.04729 -0.08587 -0.08531 0.02710 61 7 H 1S -0.26079 -0.01990 0.10379 0.04629 0.11223 62 2S -0.19684 -0.00038 0.01841 0.00776 0.09474 63 3PX 0.01481 -0.04870 0.00882 0.01324 0.23957 64 3PY 0.13974 -0.06257 -0.03319 -0.02366 0.23671 65 3PZ -0.13392 -0.10755 -0.00281 -0.00257 0.14269 66 8 H 1S 0.14925 -0.09264 0.13323 0.04263 0.01180 67 2S 0.02182 -0.02727 0.10486 -0.03207 0.02795 68 3PX -0.07601 -0.06279 0.06696 -0.05166 -0.24635 69 3PY -0.08834 0.07431 -0.04532 -0.00838 0.03101 70 3PZ 0.08009 -0.09698 0.07640 0.01285 -0.01114 71 9 H 1S -0.04530 0.16798 -0.06222 0.00984 -0.15855 72 2S 0.01149 0.16775 0.02086 -0.05034 -0.03706 73 3PX -0.01137 0.01218 -0.05041 0.01320 0.25126 74 3PY 0.06681 -0.09776 0.09217 -0.04180 -0.21150 75 3PZ 0.02114 0.09708 -0.02560 0.03541 -0.14024 76 10 C 1S 0.01369 -0.00111 -0.00006 -0.01316 0.00517 77 2S -0.30892 -0.02251 -0.00008 -0.05071 0.04595 78 2PX -0.29859 0.05134 -0.00002 0.00788 -0.03042 79 2PY 0.24502 0.06119 -0.00010 -0.01099 -0.05845 80 2PZ -0.00230 -0.00060 -0.00045 0.00014 -0.00543 81 3S -0.86238 0.14551 -0.00059 0.10906 -0.06973 82 3PX -0.02501 0.42087 0.00018 0.20081 0.18431 83 3PY -0.04535 0.35244 -0.00185 0.35672 0.28288 84 3PZ -0.00325 -0.00430 -0.49434 0.00018 0.04023 85 4XX 0.11018 0.14229 -0.00029 0.00598 -0.14733 86 4YY 0.03262 -0.36055 -0.00278 -0.17616 -0.01924 87 4ZZ -0.08083 0.23132 0.00276 0.12584 0.17393 88 4XY -0.24201 -0.13648 -0.00023 0.12060 -0.13125 89 4XZ 0.00021 0.00021 -0.21728 0.00068 0.01004 90 4YZ -0.00214 0.00527 -0.13174 0.00340 0.02234 91 11 H 1S 0.06691 -0.09722 0.13709 -0.10862 -0.09905 92 2S 0.14216 -0.05216 0.13170 -0.04032 -0.04508 93 3PX 0.00865 0.02234 -0.02516 0.01680 0.04347 94 3PY 0.01691 -0.12749 0.05185 -0.04966 0.04797 95 3PZ 0.04030 0.06664 0.03956 0.01438 -0.11255 96 12 H 1S 0.06367 -0.09856 -0.13841 -0.10706 -0.06339 97 2S 0.14152 -0.05212 -0.13177 -0.03899 -0.02923 98 3PX 0.01116 0.02317 0.02524 0.01748 -0.13740 99 3PY 0.01522 -0.12970 -0.05173 -0.04787 -0.19254 100 3PZ -0.04053 -0.06482 0.04038 -0.01273 -0.08032 101 13 H 1S 0.13972 0.19114 -0.00047 0.00143 0.21460 102 2S 0.04017 0.10690 0.00098 0.13997 0.05861 103 3PX -0.12599 -0.16651 0.00095 0.04633 -0.08158 104 3PY 0.06373 0.14546 0.00085 -0.01270 -0.07123 105 3PZ -0.00031 -0.00061 0.16504 -0.00196 0.16652 106 14 C 1S -0.00750 -0.04707 -0.00031 -0.04424 0.00676 107 2S -0.03423 -0.16221 -0.00303 -0.31166 -0.00289 108 2PX 0.00480 -0.21245 0.00011 -0.19873 -0.01749 109 2PY -0.05029 -0.21043 0.00045 0.04238 0.06359 110 2PZ 0.00038 0.00152 -0.04281 0.00047 -0.02403 111 3S 0.36626 2.58163 0.01328 1.97268 -0.33960 112 3PX 0.35325 -0.45073 0.00298 0.29337 0.14623 113 3PY -0.41296 -0.10611 -0.01186 -1.49655 0.10222 114 3PZ 0.00069 0.00159 0.01761 0.00881 0.10840 115 4XX -0.02909 -0.08779 0.00012 0.11248 0.08278 116 4YY 0.16469 -0.18835 0.00578 0.43934 -0.10143 117 4ZZ -0.15353 0.20699 -0.00582 -0.56696 0.01088 118 4XY -0.05483 -0.03013 -0.00026 -0.36106 -0.04796 119 4XZ 0.00099 0.00036 0.24850 0.00130 -0.01500 120 4YZ -0.00213 0.00420 0.13976 -0.01161 0.04398 121 15 H 1S 0.03061 -0.26935 0.11160 0.12814 0.06263 122 2S 0.02082 -0.29113 -0.04698 0.02771 0.04674 123 3PX -0.02412 0.03308 -0.37772 -0.10784 0.00291 124 3PY 0.03205 -0.11898 0.12522 0.18148 -0.02575 125 3PZ 0.01883 0.00467 0.03934 0.03259 -0.05832 126 16 H 1S 0.03038 -0.27126 -0.11000 0.13282 -0.00301 127 2S 0.02292 -0.29047 0.04872 0.02683 -0.02157 128 3PX -0.02556 0.03362 0.37659 -0.11187 -0.04497 129 3PY 0.03150 -0.12047 -0.12182 0.18206 0.00755 130 3PZ -0.01935 -0.00269 0.04051 -0.03296 -0.01747 131 17 O 1S 0.00438 0.01277 0.00035 0.04334 -0.00987 132 2S 0.09856 0.39123 0.00183 0.08544 -0.04768 133 2PX 0.06194 -0.03833 0.00089 0.17640 0.01050 134 2PY -0.00315 0.08670 -0.00049 -0.19018 -0.03745 135 2PZ 0.00009 -0.00030 0.07085 0.00092 -0.00081 136 3S -0.50182 -1.05107 -0.01245 -1.34651 0.19521 137 3PX -0.12540 0.05319 0.00539 0.51938 -0.12106 138 3PY -0.22685 -0.36521 -0.00254 -0.10832 0.06040 139 3PZ 0.00170 0.00214 -0.10268 0.00098 -0.00346 140 4XX -0.00481 -0.00630 0.00135 0.13904 0.00816 141 4YY -0.03319 0.16492 -0.00365 0.36230 -0.10231 142 4ZZ 0.01329 0.01736 0.00388 -0.37593 -0.00982 143 4XY -0.05340 -0.03101 0.00157 -0.07636 -0.06862 144 4XZ 0.00116 0.00179 0.29881 -0.00252 -0.02277 145 4YZ 0.00256 -0.00148 -0.44326 -0.00436 0.01678 146 18 H 1S 0.19984 0.23711 -0.00081 -0.10309 0.05042 147 2S -0.00275 0.09073 -0.00049 -0.06740 -0.03626 148 3PX -0.01104 0.00121 -0.00152 -0.11339 0.03729 149 3PY -0.01043 -0.00747 0.00184 0.17543 -0.07702 150 3PZ 0.00156 0.00143 -0.05540 -0.00017 -0.01438 96 97 98 99 100 V V V V V Eigenvalues -- 1.82932 1.84634 1.86852 1.86988 1.88234 1 1 N 1S 0.00637 0.00010 0.00016 0.01057 -0.07382 2 2S 0.03900 -0.00053 -0.00370 -0.06180 -0.11642 3 2PX 0.00550 0.00027 0.00568 0.10460 -0.06928 4 2PY -0.00215 -0.00081 0.00479 0.07416 0.12384 5 2PZ 0.03231 -0.05275 -0.13432 0.00804 0.00011 6 3S -0.20440 -0.00046 0.00496 -0.05158 1.55891 7 3PX -0.07555 -0.00059 -0.01276 -0.25026 0.42272 8 3PY 0.03588 0.00313 -0.01777 -0.26703 -0.45625 9 3PZ -0.11138 0.17167 0.40971 -0.02415 -0.00005 10 4XX -0.01082 0.00014 -0.00022 0.00256 -0.03304 11 4YY 0.02289 -0.00004 -0.00019 0.01904 -0.15014 12 4ZZ 0.00837 0.00025 0.00134 0.02190 -0.07146 13 4XY -0.00908 -0.00010 -0.00028 -0.00673 0.04733 14 4XZ -0.02285 -0.01234 -0.01925 0.00110 -0.00024 15 4YZ 0.00304 -0.01353 -0.01251 0.00072 0.00071 16 2 C 1S -0.00001 -0.00322 -0.02053 0.01153 0.01232 17 2S -0.02974 0.03933 -0.01086 -0.00878 -0.00259 18 2PX -0.03821 0.02752 0.02217 0.07513 -0.05781 19 2PY -0.04312 0.02982 0.07309 0.02899 0.01176 20 2PZ 0.02483 0.02100 0.01302 -0.06251 -0.12366 21 3S 0.04337 0.06610 0.38945 -0.18214 -0.53897 22 3PX 0.19317 -0.12818 -0.09528 -0.19723 0.12354 23 3PY 0.18423 0.00757 0.02449 -0.15801 -0.30467 24 3PZ -0.11787 0.01805 0.16980 0.03534 -0.14477 25 4XX -0.11051 0.00840 0.12463 0.09942 0.25927 26 4YY 0.02007 0.01875 0.04435 0.05971 0.07107 27 4ZZ 0.10162 -0.05076 -0.25325 -0.10574 -0.31354 28 4XY -0.10600 0.05289 0.08207 0.29450 -0.17607 29 4XZ 0.02732 -0.01663 -0.01954 0.06502 -0.07160 30 4YZ -0.05026 -0.00341 0.02594 0.16735 0.07072 31 3 H 1S -0.01655 0.03143 -0.05553 0.16184 -0.25104 32 2S -0.03601 0.03115 0.02583 -0.03816 0.07726 33 3PX -0.08616 -0.17631 0.02591 0.13633 -0.11521 34 3PY -0.10191 -0.26821 0.07699 0.04766 0.11704 35 3PZ 0.06094 0.17880 -0.08163 0.01056 -0.09419 36 4 H 1S 0.13224 -0.05156 -0.19344 -0.23172 -0.00223 37 2S 0.07349 -0.04322 0.03624 -0.01746 0.06134 38 3PX -0.11148 -0.15423 0.10838 0.16791 -0.04627 39 3PY 0.02127 0.28398 0.00360 0.02071 0.11106 40 3PZ 0.00460 -0.20767 -0.05783 -0.11690 -0.00637 41 5 H 1S -0.10204 0.00912 0.07951 0.18050 0.23456 42 2S -0.07586 0.00530 0.01018 -0.01207 -0.00752 43 3PX 0.04284 0.40454 -0.00936 0.08197 -0.04544 44 3PY -0.06568 0.01045 0.10452 0.11634 0.23749 45 3PZ 0.02565 -0.00732 -0.02341 -0.04316 0.00425 46 6 C 1S 0.00038 0.00317 0.02203 0.00893 0.01196 47 2S 0.03467 -0.03938 0.00976 -0.00926 -0.00331 48 2PX 0.00995 -0.02737 -0.01339 0.07823 -0.05773 49 2PY 0.05864 -0.02958 -0.06856 0.03958 0.01478 50 2PZ 0.00924 0.02109 0.02343 0.05994 0.12335 51 3S 0.04691 -0.06406 -0.41715 -0.13285 -0.53127 52 3PX -0.00803 0.12848 0.06971 -0.21201 0.12295 53 3PY -0.20295 -0.00647 -0.04527 -0.15781 -0.30186 54 3PZ -0.17215 0.01742 0.16731 -0.05572 0.14609 55 4XX 0.09977 -0.00899 -0.10816 0.11522 0.26145 56 4YY -0.02285 -0.01939 -0.03496 0.05955 0.06923 57 4ZZ -0.07995 0.05188 0.23389 -0.13234 -0.31524 58 4XY -0.00912 -0.05239 -0.04747 0.30349 -0.17491 59 4XZ -0.00185 -0.01624 -0.02510 -0.06626 0.07431 60 4YZ -0.08908 -0.00200 0.00890 -0.17380 -0.07827 61 7 H 1S -0.06815 -0.03064 0.07250 0.15489 -0.25299 62 2S -0.02983 -0.03173 -0.02900 -0.03414 0.07786 63 3PX -0.08241 0.17575 -0.01114 0.13960 -0.11465 64 3PY -0.05884 0.26972 -0.07162 0.05767 0.12104 65 3PZ -0.03887 0.17303 -0.08099 -0.00139 0.09506 66 8 H 1S 0.12204 -0.00959 -0.05332 0.19075 0.23591 67 2S 0.07496 -0.00547 -0.01190 -0.00994 -0.00748 68 3PX 0.14389 -0.40255 0.02059 0.08140 -0.04869 69 3PY 0.05940 -0.01152 -0.08667 0.12980 0.23901 70 3PZ 0.04089 -0.00674 -0.01651 0.04398 -0.00784 71 9 H 1S -0.04250 0.05143 0.16265 -0.25667 -0.00467 72 2S -0.06514 0.04337 -0.03766 -0.01393 0.06184 73 3PX -0.05939 0.15352 -0.08812 0.18137 -0.04460 74 3PY 0.14313 -0.28618 0.00078 0.02335 0.11008 75 3PZ 0.11913 -0.20205 -0.04269 0.12372 0.00407 76 10 C 1S -0.00190 0.00006 0.00027 0.00680 -0.01441 77 2S -0.01681 0.00000 -0.00002 -0.01370 0.10193 78 2PX 0.01055 -0.00012 0.00468 0.06375 0.06418 79 2PY 0.02023 -0.00004 0.00534 0.11117 -0.02215 80 2PZ -0.01688 -0.04448 -0.13737 0.00757 0.00164 81 3S 0.02657 -0.00152 -0.00127 -0.04877 0.07284 82 3PX -0.06324 -0.00097 -0.01379 -0.22828 -0.04424 83 3PY -0.09721 0.00021 -0.01527 -0.31165 -0.01142 84 3PZ 0.12303 0.13273 0.40547 -0.02211 -0.00448 85 4XX 0.05133 0.00073 0.02505 0.41935 -0.12412 86 4YY 0.00735 0.00222 0.00106 -0.07233 -0.08917 87 4ZZ -0.06141 -0.00266 -0.02443 -0.30248 0.09343 88 4XY 0.04619 -0.00025 0.01129 0.15657 0.21539 89 4XZ 0.02581 -0.01604 -0.06600 0.00277 -0.00174 90 4YZ 0.05572 0.12773 0.44587 -0.02985 -0.00257 91 11 H 1S -0.02211 -0.08362 -0.29966 0.22729 -0.05267 92 2S -0.01030 -0.02133 -0.01707 -0.02033 0.07857 93 3PX 0.27295 0.01049 -0.11734 0.12459 0.02697 94 3PY 0.36318 0.06640 -0.02579 0.11389 -0.04007 95 3PZ -0.27153 -0.11438 -0.19395 0.07273 -0.01102 96 12 H 1S 0.07776 0.08472 0.32404 0.18867 -0.05912 97 2S 0.03610 0.02165 0.01545 -0.02177 0.07841 98 3PX -0.24027 -0.01018 0.13273 0.10932 0.02455 99 3PY -0.31789 -0.06765 0.03566 0.10937 -0.03931 100 3PZ -0.27636 -0.11343 -0.20180 -0.04988 0.01661 101 13 H 1S -0.07486 -0.00040 -0.02103 -0.33097 -0.06297 102 2S -0.02040 -0.00029 -0.00109 -0.02242 0.02637 103 3PX 0.02881 0.00011 0.00463 0.07489 0.00652 104 3PY 0.02922 0.00061 0.01422 0.24044 0.05875 105 3PZ 0.46993 0.04043 -0.17779 0.00867 0.00118 106 14 C 1S -0.00247 0.00001 -0.00162 -0.02575 0.01378 107 2S -0.00017 0.00081 0.00080 0.05230 -0.10117 108 2PX 0.00542 0.00051 -0.00339 -0.03458 -0.09804 109 2PY -0.02238 -0.00026 -0.00303 -0.05952 0.14827 110 2PZ -0.06631 0.02298 -0.14327 0.00880 -0.00036 111 3S 0.12428 -0.00121 0.02521 0.37874 -0.55316 112 3PX -0.04970 -0.00089 -0.01060 -0.23073 0.24547 113 3PY -0.03851 0.00006 -0.00015 -0.02578 0.41769 114 3PZ 0.30710 -0.10961 0.36738 -0.01939 -0.00365 115 4XX -0.02803 -0.00099 -0.00483 -0.12249 0.23675 116 4YY 0.03842 0.00017 -0.00084 -0.06742 -0.31548 117 4ZZ -0.00748 0.00071 -0.00181 0.06823 0.06753 118 4XY 0.01538 0.00138 -0.00669 -0.06530 -0.27753 119 4XZ -0.04372 0.06324 0.10060 -0.00633 0.00076 120 4YZ 0.11828 -0.00702 0.39403 -0.02243 0.00175 121 15 H 1S 0.08046 -0.00646 0.27135 -0.10487 0.05544 122 2S 0.09355 -0.04780 0.02475 0.05447 -0.05250 123 3PX 0.07564 -0.07291 -0.00232 0.05449 -0.05991 124 3PY -0.04402 0.08005 -0.07564 0.00758 -0.04622 125 3PZ -0.09889 0.07413 -0.25770 0.04041 -0.05678 126 16 H 1S -0.09986 0.00560 -0.28061 -0.07280 0.05686 127 2S -0.10215 0.04841 -0.01897 0.05595 -0.05188 128 3PX -0.06150 0.07357 0.00717 0.05275 -0.05889 129 3PY 0.04994 -0.07926 0.07267 -0.00109 -0.04632 130 3PZ -0.11387 0.07499 -0.26077 -0.00989 0.05946 131 17 O 1S 0.00365 -0.00005 -0.00004 -0.00394 0.00054 132 2S 0.01689 0.00037 -0.00035 0.00951 -0.21683 133 2PX -0.00292 -0.00044 0.00171 0.00359 0.08515 134 2PY 0.01256 0.00085 -0.00014 0.01205 -0.09314 135 2PZ -0.00415 0.04818 0.02636 -0.00175 0.00097 136 3S -0.07320 0.00063 -0.00139 0.01339 0.47294 137 3PX 0.04367 0.00013 -0.00461 -0.05604 -0.24599 138 3PY -0.02159 -0.00106 -0.00405 -0.06943 0.20694 139 3PZ -0.00733 -0.07688 -0.05068 0.00372 -0.00216 140 4XX -0.00245 -0.00041 -0.00612 -0.12072 0.16134 141 4YY 0.03798 -0.00084 0.00196 0.02025 -0.11201 142 4ZZ 0.00167 0.00130 0.00192 0.05827 -0.12404 143 4XY 0.02328 0.00103 -0.00415 -0.03793 -0.12284 144 4XZ -0.06779 0.09387 -0.03358 0.00243 0.00148 145 4YZ 0.04572 -0.04703 0.00987 0.00049 -0.00120 146 18 H 1S -0.01794 0.00021 0.00770 0.11836 -0.02543 147 2S 0.01271 0.00001 -0.00004 0.00455 -0.05765 148 3PX -0.01324 -0.00021 -0.00055 -0.02079 0.11552 149 3PY 0.02668 0.00063 0.00078 0.05056 -0.19721 150 3PZ -0.04169 0.01547 -0.09949 0.00557 0.00182 101 102 103 104 105 V V V V V Eigenvalues -- 1.91250 1.91987 1.92640 1.92943 1.93527 1 1 N 1S -0.00011 -0.15985 -0.09806 -0.00079 -0.00015 2 2S -0.00030 -0.38877 -0.27047 -0.00226 -0.00092 3 2PX 0.00033 0.04121 -0.03037 -0.00124 0.00039 4 2PY -0.00018 -0.06658 0.00215 0.00082 -0.00004 5 2PZ -0.02851 0.00123 -0.00125 0.04551 0.04650 6 3S 0.00257 3.54761 2.15134 0.01604 0.00388 7 3PX -0.00058 0.06366 -0.01628 -0.00077 -0.00270 8 3PY -0.00021 0.23872 0.10557 -0.00329 0.00124 9 3PZ 0.08370 -0.00439 0.00449 -0.19103 -0.12369 10 4XX -0.00013 -0.19698 -0.10501 -0.00065 -0.00046 11 4YY -0.00007 -0.16929 -0.13534 -0.00232 -0.00028 12 4ZZ -0.00017 -0.18503 -0.09599 0.00029 0.00028 13 4XY 0.00051 0.01164 -0.03174 -0.00121 0.00008 14 4XZ 0.03489 -0.00006 0.00062 -0.01530 0.04625 15 4YZ 0.00579 -0.00018 0.00069 -0.00518 -0.03878 16 2 C 1S -0.00264 0.00927 0.00871 0.00003 0.00205 17 2S 0.00407 0.01643 0.00818 -0.03045 0.01735 18 2PX -0.01883 0.06791 -0.06314 -0.10380 0.12861 19 2PY 0.12506 -0.07010 -0.08619 -0.03900 -0.00180 20 2PZ -0.08484 -0.06257 -0.02085 0.00197 0.00997 21 3S 0.04413 -0.61985 -0.44022 -0.04680 -0.08111 22 3PX 0.11850 -0.32070 0.29267 0.54152 -0.44515 23 3PY -0.60883 -0.25658 -0.05092 0.06970 0.01215 24 3PZ 0.46319 -0.41628 -0.31657 -0.10021 -0.03565 25 4XX 0.35031 0.13597 -0.01339 -0.05504 -0.03272 26 4YY -0.10691 -0.03855 0.00720 0.01755 -0.00191 27 4ZZ -0.25719 -0.16235 -0.01465 0.04692 0.04210 28 4XY -0.06335 0.18983 -0.15822 -0.23935 0.33275 29 4XZ 0.00675 -0.04828 0.04198 0.07242 -0.09486 30 4YZ 0.21683 -0.36690 -0.26080 -0.03034 0.00541 31 3 H 1S -0.29871 0.17232 -0.10612 -0.20612 0.31101 32 2S -0.02198 0.04723 0.02942 -0.05874 -0.01573 33 3PX -0.05209 0.03419 -0.00119 -0.15163 0.23032 34 3PY 0.13809 -0.02543 0.08628 -0.07767 0.02574 35 3PZ -0.10215 0.21583 0.01832 0.07619 0.12378 36 4 H 1S -0.17694 -0.19622 0.19204 0.27459 -0.22920 37 2S -0.00772 0.04533 0.06775 0.06527 -0.02428 38 3PX 0.00752 0.05628 -0.01120 -0.17539 0.22311 39 3PY 0.12521 0.14746 -0.11512 0.05208 -0.05661 40 3PZ -0.12250 -0.00608 0.22181 -0.01609 -0.11057 41 5 H 1S 0.43513 -0.10548 -0.13702 -0.06995 -0.01231 42 2S 0.06533 0.09027 0.04677 -0.00868 0.00105 43 3PX -0.01281 0.23171 -0.21299 0.03971 0.20468 44 3PY 0.19929 -0.00516 -0.10560 -0.03570 -0.04262 45 3PZ -0.09793 0.10372 0.06897 0.01301 -0.01928 46 6 C 1S 0.00269 0.00921 0.00875 0.00027 -0.00204 47 2S -0.00427 0.01689 0.00741 0.03097 -0.01752 48 2PX 0.01913 0.06961 -0.06738 0.09968 -0.12806 49 2PY -0.12651 -0.06815 -0.08743 0.03507 0.00138 50 2PZ -0.08250 0.06366 0.02236 0.00050 0.00978 51 3S -0.04567 -0.61770 -0.44456 0.03523 0.08129 52 3PX -0.11888 -0.32888 0.31653 -0.52462 0.44518 53 3PY 0.61564 -0.25144 -0.04389 -0.06605 -0.01220 54 3PZ 0.45480 0.41803 0.32109 -0.08809 -0.03505 55 4XX -0.35020 0.13710 -0.01505 0.04857 0.03234 56 4YY 0.11383 -0.02843 0.01458 -0.01596 0.00132 57 4ZZ 0.25027 -0.17408 -0.01996 -0.04193 -0.04122 58 4XY 0.06412 0.19469 -0.16821 0.22976 -0.33261 59 4XZ 0.00577 0.04623 -0.04251 0.06655 -0.09071 60 4YZ 0.21982 0.36379 0.26125 -0.02231 0.00636 61 7 H 1S 0.29925 0.17506 -0.11469 0.20043 -0.30959 62 2S 0.02181 0.04838 0.02662 0.05997 0.01498 63 3PX 0.05221 0.03629 -0.00747 0.15009 -0.22864 64 3PY -0.14005 -0.02751 0.08250 0.08040 -0.02365 65 3PZ -0.10117 -0.21431 -0.02340 0.07436 0.12375 66 8 H 1S -0.43523 -0.10400 -0.13935 0.06169 0.01078 67 2S -0.06533 0.09056 0.04685 0.00957 -0.00040 68 3PX 0.01387 0.23171 -0.21028 -0.05118 -0.20555 69 3PY -0.20067 -0.00587 -0.10826 0.02710 0.04115 70 3PZ -0.09484 -0.10355 -0.06728 0.01091 -0.02024 71 9 H 1S 0.17642 -0.20105 0.20333 -0.26100 0.22887 72 2S 0.00776 0.04431 0.07128 -0.06332 0.02446 73 3PX -0.00704 0.05920 -0.01835 0.17232 -0.22198 74 3PY -0.12702 0.14702 -0.11586 -0.06029 0.05385 75 3PZ -0.12014 0.00379 -0.21854 -0.02745 -0.11195 76 10 C 1S 0.00002 0.02280 0.01123 0.00001 0.00012 77 2S 0.00038 0.04818 0.01550 -0.00013 -0.00030 78 2PX 0.00021 -0.13898 0.02200 0.00185 -0.00044 79 2PY 0.00117 0.02049 0.16217 0.00430 0.00133 80 2PZ 0.10199 0.00064 -0.00437 0.11245 0.08427 81 3S -0.00131 -0.95067 -0.54750 -0.00250 -0.00346 82 3PX -0.00044 -0.26028 -0.69570 -0.01171 -0.00204 83 3PY -0.00519 0.57595 -0.26531 -0.01428 -0.00093 84 3PZ -0.54769 -0.00751 0.01450 -0.46752 -0.15893 85 4XX 0.00092 -0.24002 0.09712 0.00405 0.00066 86 4YY -0.00394 -0.03624 0.06958 -0.00204 -0.00281 87 4ZZ 0.00301 0.27497 -0.19740 -0.00272 0.00253 88 4XY -0.00025 0.15065 0.43908 0.00742 0.00031 89 4XZ -0.09722 -0.00125 -0.00195 -0.06813 -0.04379 90 4YZ -0.24264 0.00122 0.00442 -0.26515 -0.21107 91 11 H 1S 0.24298 -0.08162 0.16936 0.25417 0.14391 92 2S 0.05780 0.05129 0.05105 0.01526 -0.02061 93 3PX 0.11553 0.02196 0.20081 -0.02003 0.13119 94 3PY 0.12525 -0.10422 0.08126 -0.09540 -0.04281 95 3PZ 0.03745 -0.02346 0.00976 0.21452 0.16932 96 12 H 1S -0.24203 -0.08487 0.18237 -0.24578 -0.14263 97 2S -0.05727 0.05122 0.05217 -0.01391 0.02021 98 3PX -0.11490 0.02250 0.19973 0.02928 -0.13033 99 3PY -0.12396 -0.10185 0.07514 0.10434 0.04613 100 3PZ 0.03926 0.02845 -0.02279 0.21164 0.16832 101 13 H 1S -0.00071 0.18885 -0.41584 -0.01025 -0.00079 102 2S 0.00036 0.07777 0.02012 -0.00006 0.00038 103 3PX 0.00023 0.04539 0.16013 0.00278 0.00066 104 3PY 0.00312 -0.13571 0.19090 0.00575 0.00149 105 3PZ 0.27133 0.00036 -0.00077 -0.03028 0.16862 106 14 C 1S -0.00003 0.01815 0.01030 -0.00003 -0.00002 107 2S -0.00008 0.15400 0.10845 -0.00057 0.00072 108 2PX -0.00018 0.08189 0.08389 0.00041 0.00053 109 2PY 0.00044 0.06961 0.00002 -0.00134 -0.00104 110 2PZ 0.03589 -0.00154 0.00428 -0.18785 -0.08317 111 3S 0.00016 -1.20809 -0.68759 0.00029 -0.00067 112 3PX 0.00030 0.60981 0.04119 -0.00221 -0.00049 113 3PY -0.00232 0.25131 0.36161 0.00885 0.00128 114 3PZ -0.34182 0.00395 -0.02259 0.85324 0.27514 115 4XX 0.00011 -0.21927 -0.22428 -0.00133 -0.00176 116 4YY -0.00071 0.00066 0.02507 0.00529 0.00324 117 4ZZ 0.00040 0.14673 0.14841 -0.00408 -0.00168 118 4XY -0.00045 -0.32968 -0.10816 -0.00161 0.00004 119 4XZ 0.02074 0.00122 0.00434 -0.13397 -0.03461 120 4YZ -0.05819 0.00293 -0.00766 0.36485 0.15523 121 15 H 1S -0.11214 0.02862 -0.07556 0.36636 0.11845 122 2S -0.05440 0.14303 0.09554 0.08758 0.04608 123 3PX 0.01465 -0.07612 -0.07773 0.08613 -0.01950 124 3PY -0.03993 -0.03862 -0.03236 -0.10459 -0.08236 125 3PZ 0.00085 0.03662 0.03915 -0.29030 -0.17040 126 16 H 1S 0.11224 0.02444 -0.05814 -0.36852 -0.11921 127 2S 0.05425 0.14144 0.09924 -0.08695 -0.04471 128 3PX -0.01510 -0.07795 -0.07373 -0.08951 0.01953 129 3PY 0.04008 -0.03725 -0.03770 0.10077 0.08010 130 3PZ 0.00038 -0.03962 -0.02487 -0.29213 -0.17221 131 17 O 1S 0.00001 0.00463 -0.00885 -0.00002 -0.00003 132 2S -0.00055 -0.22575 -0.01978 0.00251 0.00012 133 2PX 0.00024 0.08710 -0.06123 -0.00100 -0.00019 134 2PY -0.00054 -0.01022 -0.02282 -0.00044 0.00073 135 2PZ -0.04147 0.00029 -0.00068 0.03499 0.06085 136 3S 0.00067 0.38936 0.32504 -0.00235 0.00022 137 3PX -0.00044 -0.18548 0.09067 0.00284 0.00078 138 3PY 0.00105 -0.08706 0.09603 0.00122 -0.00167 139 3PZ 0.12744 0.00014 0.00106 -0.07621 -0.17382 140 4XX 0.00009 0.02179 -0.03999 -0.00154 -0.00063 141 4YY 0.00051 -0.10250 0.02129 0.00340 0.00133 142 4ZZ -0.00084 0.02113 -0.02374 -0.00107 -0.00073 143 4XY -0.00072 -0.02191 -0.04720 -0.00252 0.00082 144 4XZ -0.06656 -0.00035 0.00188 -0.07929 0.03307 145 4YZ 0.05401 0.00196 -0.00104 0.03348 0.06107 146 18 H 1S 0.00015 0.03097 -0.04293 0.00043 -0.00036 147 2S -0.00013 -0.07312 -0.06835 -0.00044 0.00001 148 3PX -0.00006 -0.06770 -0.06569 -0.00055 -0.00040 149 3PY -0.00007 0.09972 0.10996 -0.00054 0.00139 150 3PZ -0.00232 -0.00181 0.00277 -0.16805 0.04357 106 107 108 109 110 V V V V V Eigenvalues -- 1.97069 2.09943 2.11724 2.15820 2.21494 1 1 N 1S -0.03005 0.00309 -0.00001 -0.00313 -0.00007 2 2S -0.06628 0.08342 -0.00015 -0.12309 0.00044 3 2PX -0.03286 0.07353 -0.00004 -0.05071 0.00059 4 2PY 0.00422 0.03366 0.00029 0.01906 -0.00031 5 2PZ 0.00021 0.00003 0.01770 -0.00060 0.00646 6 3S 0.44149 -0.20080 0.00041 0.37703 0.00112 7 3PX -0.55067 0.79453 0.00186 -0.34906 -0.00534 8 3PY 0.30030 0.98979 0.01618 0.96010 0.00549 9 3PZ -0.00245 -0.01088 1.57870 -0.01113 0.20415 10 4XX -0.10501 0.25557 0.00125 0.31074 -0.00010 11 4YY 0.13986 -0.01129 -0.00569 0.01311 -0.00110 12 4ZZ -0.14341 -0.25635 0.00444 -0.29383 0.00060 13 4XY -0.11824 0.27679 0.00012 -0.21848 -0.00153 14 4XZ 0.00034 -0.00259 0.01965 0.00255 -0.06255 15 4YZ -0.00254 -0.00157 -0.42378 -0.00163 -0.08392 16 2 C 1S 0.00450 -0.01853 -0.02980 -0.01032 -0.00824 17 2S 0.06146 0.07279 0.21004 0.11384 -0.01700 18 2PX -0.00568 -0.03352 -0.00971 0.02680 -0.02383 19 2PY 0.06979 0.03260 0.17069 0.03174 0.00056 20 2PZ -0.02491 0.12341 0.15205 0.10566 0.03890 21 3S -0.12769 0.44462 0.67599 0.20005 0.21943 22 3PX 0.14539 -0.18305 0.05595 0.15497 0.25757 23 3PY -0.28236 0.07594 0.51660 -0.01949 0.48636 24 3PZ 0.13842 0.39192 0.48506 0.29240 -0.21296 25 4XX 0.15933 -0.07592 -0.15442 -0.03942 -0.00030 26 4YY -0.11994 -0.16285 0.12497 -0.13224 0.27326 27 4ZZ -0.04412 0.21846 0.00068 0.16362 -0.27218 28 4XY -0.04282 -0.09712 -0.00748 0.12576 0.09188 29 4XZ 0.08665 -0.16085 0.02733 0.12886 0.10524 30 4YZ 0.04529 0.07969 0.26778 0.04943 0.15753 31 3 H 1S -0.10898 0.00654 -0.02684 0.06614 -0.01367 32 2S -0.03556 0.04275 0.10568 -0.18995 0.01304 33 3PX -0.02606 0.08130 -0.05060 -0.04316 -0.09157 34 3PY 0.08470 0.09451 -0.11413 -0.21285 -0.11661 35 3PZ -0.21364 -0.05913 -0.08563 -0.28266 0.11346 36 4 H 1S 0.00034 0.00632 0.02521 -0.02788 -0.04064 37 2S -0.00903 -0.12316 0.07751 0.08515 0.32485 38 3PX 0.00081 0.00789 0.02218 -0.07023 0.00462 39 3PY 0.04969 -0.17822 -0.12357 0.09763 0.07585 40 3PZ -0.09421 -0.32392 -0.06123 -0.01649 0.31811 41 5 H 1S 0.15049 -0.00184 0.01889 0.00833 0.03786 42 2S 0.06017 0.08383 -0.03521 0.12705 -0.37948 43 3PX -0.12158 0.10721 -0.03612 -0.06726 -0.06608 44 3PY 0.19743 0.05120 -0.19643 0.02558 -0.28186 45 3PZ 0.03391 0.05418 -0.26013 0.04455 -0.28843 46 6 C 1S 0.00467 -0.01862 0.02971 -0.01055 0.00808 47 2S 0.06339 0.07431 -0.20900 0.11324 0.01695 48 2PX -0.00421 -0.03314 0.00973 0.02619 0.02443 49 2PY 0.07014 0.03144 -0.16796 0.03048 -0.00007 50 2PZ 0.02342 -0.12462 0.15380 -0.10676 0.03817 51 3S -0.13225 0.44575 -0.67421 0.20653 -0.21583 52 3PX 0.13895 -0.18354 -0.05637 0.15664 -0.25177 53 3PY -0.28469 0.07106 -0.50880 -0.01902 -0.48889 54 3PZ -0.13260 -0.39436 0.49080 -0.29401 -0.20712 55 4XX 0.15903 -0.07597 0.15401 -0.04071 -0.00009 56 4YY -0.12173 -0.16497 -0.11872 -0.13135 -0.26972 57 4ZZ -0.04206 0.22013 -0.00658 0.16446 0.26859 58 4XY -0.04122 -0.09357 0.00803 0.12346 -0.08762 59 4XZ -0.08546 0.16217 0.02755 -0.13119 0.10346 60 4YZ -0.04305 -0.07306 0.26921 -0.04637 0.16809 61 7 H 1S -0.10564 0.00705 0.02713 0.06556 0.01415 62 2S -0.03419 0.04308 -0.10580 -0.18984 -0.01645 63 3PX -0.02402 0.08098 0.05052 -0.04332 0.09113 64 3PY 0.08843 0.09456 0.11241 -0.20929 0.11611 65 3PZ 0.21246 0.05863 -0.08633 0.28571 0.11413 66 8 H 1S 0.15013 -0.00151 -0.01855 0.00812 -0.03870 67 2S 0.06055 0.08359 0.03586 0.12532 0.38055 68 3PX -0.12218 0.10638 0.03619 -0.06707 0.06411 69 3PY 0.19622 0.04963 0.19252 0.02289 0.27699 70 3PZ -0.03730 -0.05415 -0.26377 -0.04249 -0.29339 71 9 H 1S -0.00151 0.00586 -0.02520 -0.02778 0.04044 72 2S -0.00985 -0.12245 -0.07791 0.08650 -0.32207 73 3PX 0.00270 0.00839 -0.02246 -0.07056 -0.00530 74 3PY 0.05034 -0.17296 0.12219 0.09735 -0.06853 75 3PZ 0.09311 0.32674 -0.06221 0.01391 0.31830 76 10 C 1S 0.01218 -0.00378 0.00003 0.02733 0.00016 77 2S -0.15191 0.05983 -0.00041 -0.16592 -0.00028 78 2PX -0.14181 0.00399 -0.00054 -0.18846 -0.00046 79 2PY 0.03395 -0.07152 -0.00063 0.11371 0.00062 80 2PZ -0.00007 0.00078 -0.07583 -0.00044 -0.02122 81 3S -0.32578 0.00695 -0.00036 -0.58987 -0.00500 82 3PX -0.22952 -0.15331 -0.00058 -0.60742 -0.00434 83 3PY 0.32014 -0.28497 -0.00361 0.09425 0.00005 84 3PZ -0.00415 0.00305 -0.40745 -0.00019 0.02183 85 4XX -0.09427 -0.19209 -0.00121 -0.34486 -0.00137 86 4YY -0.06343 0.25468 0.00349 0.21578 0.00109 87 4ZZ 0.17162 -0.07511 -0.00229 0.14906 0.00046 88 4XY 0.14781 -0.09103 -0.00243 0.12291 0.00003 89 4XZ -0.00162 0.00138 -0.30631 -0.00021 -0.00572 90 4YZ 0.00178 -0.00370 0.18207 -0.00142 -0.00796 91 11 H 1S -0.04320 0.02680 0.00050 -0.04437 0.00531 92 2S -0.04963 0.06455 0.17897 0.11811 -0.01743 93 3PX -0.07010 0.14684 0.18591 0.33918 -0.01187 94 3PY -0.09606 0.03218 -0.21464 -0.10268 0.01055 95 3PZ -0.00872 -0.05163 0.05946 -0.03207 -0.01492 96 12 H 1S -0.04464 0.02657 -0.00101 -0.04462 -0.00482 97 2S -0.04942 0.06525 -0.17825 0.11871 0.01893 98 3PX -0.06936 0.14773 -0.18417 0.33976 0.01538 99 3PY -0.09569 0.03226 0.21540 -0.10358 -0.01138 100 3PZ 0.01092 0.05112 0.05623 0.03378 -0.01450 101 13 H 1S -0.01307 -0.00283 0.00012 0.04065 0.00027 102 2S 0.06214 -0.14010 -0.00034 -0.24101 -0.00176 103 3PX 0.16330 -0.21069 -0.00063 -0.09045 -0.00043 104 3PY -0.30128 0.21146 0.00202 0.10293 0.00095 105 3PZ 0.00245 -0.00210 0.16780 -0.00138 0.00740 106 14 C 1S -0.01082 0.03625 0.00002 -0.00444 0.00000 107 2S 0.08806 -0.14241 -0.00077 -0.13122 0.00163 108 2PX 0.17298 0.20208 0.00069 0.07615 -0.00018 109 2PY -0.15828 0.09811 -0.00021 -0.03165 -0.00142 110 2PZ -0.00030 -0.00104 -0.05105 0.00086 -0.05737 111 3S 0.37625 -0.89320 0.00024 0.33644 -0.00275 112 3PX -0.19376 0.52888 0.00336 0.40624 -0.00242 113 3PY -0.37559 0.41948 -0.00483 0.00918 0.00829 114 3PZ 0.00876 0.00002 -0.63434 -0.00242 0.74660 115 4XX -0.48348 -0.24852 -0.00046 0.09100 0.00096 116 4YY 0.33306 0.08985 0.00254 -0.01358 -0.00424 117 4ZZ 0.11127 0.17025 -0.00215 -0.03736 0.00295 118 4XY 0.16383 -0.17916 0.00096 -0.15290 -0.00036 119 4XZ -0.00141 0.00099 0.28266 0.00072 -0.17506 120 4YZ -0.00008 0.00066 0.17621 -0.00023 -0.25683 121 15 H 1S -0.13800 -0.02054 -0.04414 0.00514 -0.00975 122 2S 0.17070 0.01649 -0.25023 -0.10320 0.41280 123 3PX 0.06335 -0.25827 0.15984 -0.00365 -0.19582 124 3PY -0.04555 -0.15856 0.26939 0.05094 -0.28258 125 3PZ 0.08647 0.01499 0.10207 0.01309 -0.13266 126 16 H 1S -0.14204 -0.02164 0.04422 0.00600 0.01049 127 2S 0.16830 0.01466 0.24996 -0.10188 -0.41417 128 3PX 0.06117 -0.25816 -0.16089 -0.00370 0.19592 129 3PY -0.04461 -0.15773 -0.26822 0.05044 0.28039 130 3PZ -0.08998 -0.01414 0.10555 -0.01258 -0.13660 131 17 O 1S -0.00725 -0.00965 0.00014 0.03801 -0.00011 132 2S 0.25036 -0.18699 0.00122 0.23112 -0.00272 133 2PX -0.18003 -0.04978 0.00024 0.16107 -0.00029 134 2PY 0.07773 -0.04819 -0.00034 0.11004 -0.00007 135 2PZ -0.00033 0.00095 -0.07292 -0.00139 0.02517 136 3S -0.41731 0.45737 -0.00439 -0.86315 0.00702 137 3PX 0.56484 0.08069 0.00007 -0.24882 -0.00140 138 3PY -0.13066 0.08358 0.00012 -0.45423 0.00008 139 3PZ 0.00002 -0.00227 0.27212 0.00496 -0.19894 140 4XX -0.09143 0.23312 -0.00037 -0.19131 0.00142 141 4YY 0.12404 -0.15899 0.00074 0.08428 -0.00331 142 4ZZ 0.01225 -0.20132 0.00052 0.42074 0.00076 143 4XY 0.15078 0.07839 -0.00147 -0.17085 0.00290 144 4XZ -0.00252 -0.00154 -0.07721 0.00326 0.06506 145 4YZ -0.00024 -0.00120 0.04140 0.00473 -0.15651 146 18 H 1S -0.15073 -0.24780 0.00189 0.47933 -0.00285 147 2S -0.02217 -0.06862 -0.00047 -0.03285 0.00120 148 3PX -0.20808 -0.16077 -0.00029 0.20332 -0.00031 149 3PY 0.29741 0.03224 -0.00040 0.05842 -0.00041 150 3PZ -0.00341 -0.00019 -0.10870 -0.00064 0.12427 111 112 113 114 115 V V V V V Eigenvalues -- 2.23433 2.23957 2.35183 2.37444 2.40707 1 1 N 1S 0.00021 -0.01636 -0.01382 -0.00004 0.00245 2 2S -0.00174 0.12829 -0.06916 -0.00111 -0.00772 3 2PX -0.00212 0.12694 0.00820 -0.00009 0.03132 4 2PY 0.00115 -0.04680 0.01937 0.00065 -0.06858 5 2PZ -0.00631 0.00040 -0.00096 0.05451 0.00017 6 3S -0.00199 0.14683 0.60307 0.00627 -0.02010 7 3PX 0.01358 -0.91203 -0.54059 -0.00610 0.00530 8 3PY -0.00504 0.19983 0.58351 0.01053 0.04205 9 3PZ 0.11263 -0.00029 -0.00690 0.29020 -0.00213 10 4XX 0.00220 -0.15938 0.29233 0.00472 0.09384 11 4YY 0.00053 -0.06081 -0.25143 -0.00662 -0.42930 12 4ZZ -0.00056 0.06004 -0.14399 0.00145 0.39515 13 4XY 0.00305 -0.19566 -0.33613 -0.00796 0.04981 14 4XZ 0.04497 0.00232 0.00780 -0.47267 -0.00084 15 4YZ -0.02021 0.00096 0.00374 -0.24429 0.00966 16 2 C 1S -0.00104 -0.00909 -0.01873 -0.02319 0.00768 17 2S 0.01004 -0.05044 -0.12839 -0.14202 0.11153 18 2PX 0.02744 0.06610 0.07088 -0.09780 0.00527 19 2PY -0.01504 -0.01447 -0.02991 0.03911 -0.09856 20 2PZ 0.01858 0.01731 0.06677 0.02718 0.06003 21 3S 0.02761 0.21418 0.48438 0.62458 -0.24902 22 3PX -0.43742 0.40418 -0.16401 -0.19793 -0.03993 23 3PY 0.30249 0.02293 0.18586 0.05029 -0.33164 24 3PZ -0.13961 0.03485 0.20305 0.31166 0.15428 25 4XX 0.01067 -0.03145 -0.06504 -0.10042 -0.14250 26 4YY 0.15223 -0.02344 0.01227 0.01423 -0.07062 27 4ZZ -0.16006 0.00550 0.06958 0.13162 0.16421 28 4XY -0.17811 0.15230 -0.06056 -0.22366 0.00216 29 4XZ -0.19661 0.24722 -0.00187 -0.04764 -0.03619 30 4YZ 0.08037 -0.05904 0.00423 0.07967 -0.21444 31 3 H 1S -0.05822 0.01045 0.00416 -0.07496 0.03038 32 2S 0.41947 -0.22677 0.03235 0.08559 -0.08601 33 3PX 0.05050 0.00933 0.08871 0.06108 0.16875 34 3PY 0.16180 -0.09957 0.01703 0.19105 0.15241 35 3PZ 0.31510 -0.13000 -0.06094 -0.04299 -0.19491 36 4 H 1S 0.01848 -0.00483 -0.00137 0.02146 0.02088 37 2S -0.15491 0.17492 -0.13295 -0.29042 -0.13336 38 3PX 0.09774 -0.02111 0.02569 -0.03655 -0.17224 39 3PY -0.20518 0.18596 -0.06401 -0.19025 0.14162 40 3PZ -0.06332 0.07056 -0.14908 -0.13237 -0.23936 41 5 H 1S 0.02487 -0.04613 -0.07197 -0.03567 -0.03024 42 2S -0.22739 0.01886 0.04662 0.05818 0.33850 43 3PX 0.12161 -0.09067 0.09806 0.26759 -0.01584 44 3PY -0.17564 0.00415 -0.06462 0.04577 0.04141 45 3PZ -0.16876 0.03181 -0.00628 -0.00202 0.20442 46 6 C 1S 0.00135 -0.00911 -0.01926 0.02264 0.00734 47 2S -0.00868 -0.05075 -0.13239 0.13818 0.10863 48 2PX -0.02930 0.06549 0.06853 0.09951 0.00569 49 2PY 0.01591 -0.01425 -0.03009 -0.03961 -0.09917 50 2PZ 0.01929 -0.01702 -0.06677 0.02578 -0.05898 51 3S -0.03588 0.21467 0.49897 -0.60964 -0.23943 52 3PX 0.42444 0.41949 -0.16740 0.19397 -0.03910 53 3PY -0.30500 0.01806 0.18254 -0.03955 -0.33299 54 3PZ -0.13218 -0.03643 -0.21349 0.30620 -0.15447 55 4XX -0.00997 -0.03184 -0.06713 0.09802 -0.14362 56 4YY -0.14854 -0.02369 0.01200 -0.01110 -0.06460 57 4ZZ 0.15714 0.00568 0.07320 -0.13162 0.16026 58 4XY 0.17061 0.15539 -0.06582 0.22180 0.00349 59 4XZ -0.19162 -0.25679 0.00429 -0.05184 0.03633 60 4YZ 0.08392 0.06087 -0.00463 0.07673 0.21846 61 7 H 1S 0.05809 0.01269 0.00218 0.07515 0.03018 62 2S -0.41212 -0.23962 0.03328 -0.08521 -0.08808 63 3PX -0.05055 0.00716 0.09004 -0.05863 0.16929 64 3PY -0.15382 -0.10357 0.02240 -0.19173 0.15490 65 3PZ 0.31315 0.14017 0.06168 -0.03787 0.19456 66 8 H 1S -0.02317 -0.04653 -0.07277 0.03338 -0.03102 67 2S 0.22591 0.02162 0.04851 -0.05680 0.33974 68 3PX -0.11881 -0.09528 0.10408 -0.26504 -0.01677 69 3PY 0.17283 0.00585 -0.06299 -0.04784 0.03782 70 3PZ -0.17042 -0.03419 0.00681 -0.00086 -0.20472 71 9 H 1S -0.01836 -0.00613 -0.00059 -0.02170 0.02027 72 2S 0.14970 0.18323 -0.13973 0.28710 -0.13402 73 3PX -0.09684 -0.02364 0.02487 0.03659 -0.17289 74 3PY 0.19863 0.19217 -0.06593 0.18704 0.14590 75 3PZ -0.06465 -0.07885 0.15401 -0.13242 0.23942 76 10 C 1S -0.00025 0.01666 0.03353 0.00047 -0.00182 77 2S 0.00132 -0.06842 0.03424 0.00097 0.00994 78 2PX 0.00065 -0.03231 -0.12124 -0.00143 0.07580 79 2PY -0.00211 0.11584 0.12459 0.00057 0.05567 80 2PZ -0.03979 -0.00155 0.00017 -0.11991 -0.00050 81 3S 0.00878 -0.55009 -0.92303 -0.01264 0.02089 82 3PX 0.00775 -0.47612 -0.09677 -0.00171 -0.01797 83 3PY 0.00497 0.04711 0.94902 0.01160 -0.01969 84 3PZ 0.62192 0.00872 -0.00715 -0.06645 -0.00208 85 4XX 0.00120 -0.06705 0.25763 0.00297 0.12864 86 4YY -0.00531 0.06534 -0.29167 -0.00131 0.08552 87 4ZZ 0.00341 0.04211 0.00676 -0.00211 -0.16793 88 4XY 0.00254 -0.01350 0.23100 0.00285 0.00631 89 4XZ 0.27030 0.00388 -0.00151 -0.02615 -0.00041 90 4YZ -0.26827 -0.00407 0.00175 0.12333 -0.00150 91 11 H 1S 0.04691 0.03812 0.04473 -0.02801 0.04619 92 2S -0.39670 0.03859 -0.21480 0.09840 -0.08601 93 3PX -0.25672 0.17529 -0.05164 -0.00311 -0.10964 94 3PY 0.26636 -0.02076 -0.14730 -0.13251 -0.07784 95 3PZ -0.11017 0.00198 0.12185 -0.01906 0.13076 96 12 H 1S -0.04825 0.03667 0.04444 0.02936 0.04600 97 2S 0.39521 0.05043 -0.21312 -0.10377 -0.08813 98 3PX 0.25123 0.18245 -0.05190 0.00185 -0.11013 99 3PY -0.26759 -0.02824 -0.15187 0.12754 -0.07841 100 3PZ -0.10567 -0.00455 -0.11888 -0.02474 -0.12882 101 13 H 1S -0.00038 0.02786 0.03936 0.00065 -0.06163 102 2S 0.00287 -0.17371 0.46628 0.00583 0.08792 103 3PX -0.00004 0.01025 0.42325 0.00525 0.07593 104 3PY -0.00282 0.06269 -0.34776 -0.00287 -0.01076 105 3PZ -0.20427 -0.00355 0.00139 0.15114 0.00138 106 14 C 1S -0.00002 -0.00192 0.00110 0.00001 0.01371 107 2S -0.00601 0.37157 0.23378 0.00341 -0.33951 108 2PX 0.00141 -0.11453 -0.11571 -0.00144 -0.22633 109 2PY 0.00273 -0.16372 -0.02021 0.00086 0.18175 110 2PZ 0.03533 0.00160 -0.00010 0.06830 -0.00133 111 3S 0.01065 -0.55082 -0.31836 -0.00516 -0.39030 112 3PX 0.00721 -0.50772 0.62114 0.00676 -0.62519 113 3PY -0.00956 0.39129 0.14690 0.00841 0.12250 114 3PZ -0.46800 -0.01405 -0.01065 0.69604 -0.00415 115 4XX -0.00152 0.12351 0.07944 0.00201 -0.04042 116 4YY 0.00341 -0.13765 0.02381 -0.00398 -0.02327 117 4ZZ -0.00068 -0.05675 -0.15342 0.00127 0.15649 118 4XY -0.00274 0.23903 0.24319 0.00422 -0.06039 119 4XZ 0.12855 0.00154 -0.00498 0.22733 -0.00055 120 4YZ 0.12607 0.00464 0.00160 -0.27242 0.00246 121 15 H 1S -0.00769 0.06609 0.06034 0.02984 -0.01483 122 2S -0.24450 -0.04512 -0.03356 0.36434 0.01933 123 3PX 0.12215 -0.04408 -0.40278 0.10815 0.34532 124 3PY 0.14589 -0.02976 -0.09776 -0.27036 0.04165 125 3PZ 0.06987 -0.00563 -0.08203 -0.09068 0.00871 126 16 H 1S 0.00553 0.06561 0.06161 -0.02845 -0.01431 127 2S 0.24508 -0.03211 -0.02459 -0.36592 0.02237 128 3PX -0.12059 -0.04945 -0.39893 -0.11604 0.34664 129 3PY -0.14355 -0.03856 -0.10263 0.26658 0.03935 130 3PZ 0.07171 0.00917 0.08631 -0.09091 -0.00846 131 17 O 1S 0.00044 -0.02525 0.00338 0.00003 -0.02115 132 2S 0.00835 -0.53481 0.05897 -0.00002 -0.38260 133 2PX 0.00205 -0.12429 0.01140 0.00050 0.09650 134 2PY 0.00104 -0.08517 0.06079 0.00107 -0.04224 135 2PZ -0.04828 0.00039 -0.00105 0.04169 -0.00003 136 3S -0.02177 1.35562 -0.19073 0.00010 1.12613 137 3PX 0.00228 -0.17466 -0.26713 -0.00410 -0.40796 138 3PY -0.00532 0.41064 -0.13410 -0.00474 0.48932 139 3PZ 0.17295 -0.00034 0.00625 -0.38573 -0.00296 140 4XX -0.00449 0.27282 -0.07508 -0.00047 -0.00421 141 4YY 0.00264 -0.11159 0.03385 -0.00710 0.19332 142 4ZZ 0.00639 -0.42949 0.10845 0.00842 -0.30039 143 4XY -0.00822 0.50265 -0.00277 -0.00059 -0.19256 144 4XZ -0.05822 -0.00780 -0.00014 0.09771 -0.00124 145 4YZ 0.03120 -0.00399 0.00569 -0.42248 -0.00434 146 18 H 1S 0.00945 -0.58145 0.17604 0.00191 -0.10373 147 2S -0.00338 0.23434 -0.05667 -0.00088 0.06637 148 3PX 0.00303 -0.18443 0.18481 0.00300 0.13071 149 3PY 0.00516 -0.38521 -0.25560 0.00168 -0.10127 150 3PZ -0.04339 0.00293 -0.00256 0.36341 0.00230 116 117 118 119 120 V V V V V Eigenvalues -- 2.43398 2.45109 2.46858 2.46955 2.47485 1 1 N 1S -0.00005 0.00141 -0.00610 0.00091 0.00617 2 2S 0.00116 -0.00875 -0.01257 0.00218 0.04663 3 2PX 0.00144 -0.07691 -0.05065 0.00949 -0.03640 4 2PY 0.00067 -0.02506 -0.00122 -0.00025 -0.00186 5 2PZ 0.08001 0.00139 -0.00682 -0.04004 -0.00077 6 3S -0.00024 -0.07202 0.25944 -0.03787 -0.49117 7 3PX 0.00655 -0.55354 -0.47831 0.08767 -0.40524 8 3PY 0.00772 -0.23863 -0.21046 0.03709 -0.35962 9 3PZ 0.63469 0.01194 -0.09456 -0.55061 -0.00420 10 4XX 0.00336 -0.26095 -0.15068 0.02677 -0.12711 11 4YY -0.01252 0.16390 -0.09161 0.01979 0.06011 12 4ZZ 0.00800 0.11026 0.10009 -0.02573 0.24738 13 4XY 0.00780 -0.45672 -0.34726 0.06283 -0.27196 14 4XZ 0.13814 0.00530 -0.02668 -0.16947 -0.00132 15 4YZ -0.56886 -0.00909 0.05982 0.33256 0.00596 16 2 C 1S -0.04847 0.00938 0.01083 0.02230 0.02335 17 2S -0.41583 0.01395 0.19581 -0.16363 0.04049 18 2PX 0.05179 0.01715 0.01823 -0.03655 0.02506 19 2PY 0.06672 0.01330 -0.02339 -0.05861 0.00823 20 2PZ 0.06296 -0.05338 -0.01504 -0.04287 -0.02148 21 3S 1.39902 -0.25067 -0.44064 -0.43506 -0.47755 22 3PX 0.11814 -0.54284 -0.17421 -0.09113 -0.00169 23 3PY 0.20047 0.03134 -0.53204 0.12447 -0.05783 24 3PZ 0.81027 -0.03166 -0.23587 0.13854 0.10629 25 4XX -0.11433 0.06608 -0.12571 0.31353 0.10381 26 4YY 0.03083 0.00817 -0.09839 -0.07776 0.02974 27 4ZZ 0.21071 -0.07783 0.14797 -0.20341 -0.11490 28 4XY 0.09097 -0.20585 -0.10176 -0.06889 -0.06163 29 4XZ -0.01004 -0.06373 0.09072 -0.02234 0.10797 30 4YZ 0.04139 -0.07105 0.08846 -0.34091 -0.26806 31 3 H 1S -0.07544 0.00903 0.04401 -0.03057 -0.01343 32 2S -0.24457 0.37152 -0.05165 0.22797 0.07534 33 3PX 0.04750 0.02494 0.18209 -0.19482 -0.02416 34 3PY -0.11689 0.16296 0.21831 -0.10677 0.00175 35 3PZ -0.29680 0.03783 0.13978 -0.25521 -0.28651 36 4 H 1S -0.10439 -0.02490 0.04709 -0.02102 0.02005 37 2S -0.06040 -0.20529 -0.22611 0.08301 0.03667 38 3PX -0.06129 0.13083 -0.06373 0.18387 0.11028 39 3PY 0.04869 -0.20737 0.07283 -0.23256 -0.05835 40 3PZ -0.30033 -0.08720 0.19531 -0.25418 -0.21096 41 5 H 1S -0.07823 0.01235 0.08334 -0.00146 0.00765 42 2S 0.12866 -0.01451 0.11240 0.09981 0.15574 43 3PX -0.12160 0.24918 0.19270 0.07258 0.11662 44 3PY -0.07254 -0.03444 0.27223 -0.33927 -0.18616 45 3PZ -0.09123 -0.06116 0.25028 -0.13539 -0.08904 46 6 C 1S 0.04820 0.01091 0.00256 -0.02531 0.02276 47 2S 0.41634 0.02780 0.23688 0.08874 0.04287 48 2PX -0.05226 0.01582 0.02925 0.02759 0.02585 49 2PY -0.06702 0.01206 -0.00235 0.06208 0.01001 50 2PZ 0.06195 0.05485 -0.00029 -0.04700 0.02050 51 3S -1.39302 -0.29595 -0.26300 0.56983 -0.46341 52 3PX -0.10316 -0.54663 -0.13332 0.14437 0.00337 53 3PY -0.19183 0.02562 -0.53754 0.06201 -0.06119 54 3PZ 0.81159 0.05742 0.27265 0.05541 -0.10308 55 4XX 0.11044 0.06952 -0.22268 -0.25693 0.09639 56 4YY -0.03060 0.00860 -0.07293 0.09679 0.03928 57 4ZZ -0.20767 -0.08606 0.21415 0.15409 -0.11672 58 4XY -0.08527 -0.20709 -0.07408 0.10062 -0.06003 59 4XZ -0.01038 0.06683 -0.09042 0.01120 -0.10729 60 4YZ 0.03715 0.07058 -0.19236 -0.29942 0.25645 61 7 H 1S 0.07555 0.01197 0.05129 0.01467 -0.01309 62 2S 0.23339 0.37909 -0.12541 -0.19996 0.06807 63 3PX -0.04677 0.02321 0.23581 0.12376 -0.02006 64 3PY 0.10950 0.16548 0.23693 0.02510 0.00718 65 3PZ -0.29665 -0.04985 -0.22023 -0.20429 0.28002 66 8 H 1S 0.07777 0.01474 0.07891 -0.02638 0.00732 67 2S -0.12548 -0.01834 0.07342 -0.13656 0.15293 68 3PX 0.11420 0.25237 0.15582 -0.13651 0.11243 69 3PY 0.07322 -0.03109 0.36526 0.23465 -0.17644 70 3PZ -0.09668 0.05840 -0.28698 -0.05109 0.08910 71 9 H 1S 0.10531 -0.02152 0.05077 0.00374 0.02013 72 2S 0.06445 -0.20320 -0.24125 -0.00389 0.03630 73 3PX 0.05544 0.13286 -0.12213 -0.15574 0.10518 74 3PY -0.04588 -0.20742 0.14143 0.19402 -0.04845 75 3PZ -0.30083 0.08116 -0.26965 -0.18473 0.20577 76 10 C 1S -0.00053 0.03421 0.00750 -0.00157 0.01422 77 2S -0.00551 0.45654 -0.15490 0.02933 -0.16870 78 2PX 0.00108 -0.02975 -0.03641 0.00628 0.00282 79 2PY 0.00017 0.01237 0.07331 -0.01328 0.04256 80 2PZ 0.00963 -0.00013 -0.00005 0.00337 -0.00054 81 3S 0.01532 -1.09787 -0.13581 0.02571 -0.10484 82 3PX 0.01056 -0.87082 -0.08876 0.00909 0.33169 83 3PY 0.00387 0.09896 -0.25301 0.04707 -0.29895 84 3PZ 0.57969 0.00834 -0.00633 -0.04252 0.00128 85 4XX 0.00313 -0.15492 -0.16368 0.03078 -0.16595 86 4YY -0.00245 -0.08201 0.01772 0.00110 -0.11841 87 4ZZ 0.00110 0.09308 0.16148 -0.03569 0.35999 88 4XY 0.00090 -0.15013 0.13274 -0.02677 0.31475 89 4XZ 0.00738 0.00095 0.03458 0.20927 0.00068 90 4YZ -0.26934 -0.00226 0.02448 0.13125 0.00688 91 11 H 1S -0.01305 0.09672 -0.01716 -0.04017 -0.05880 92 2S -0.31221 0.13022 0.15740 0.06423 0.17163 93 3PX -0.03354 0.42240 -0.03037 -0.06526 -0.29332 94 3PY 0.22954 0.01397 0.06365 -0.10429 0.25473 95 3PZ -0.08673 -0.08497 -0.08786 0.08674 -0.21084 96 12 H 1S 0.01126 0.09727 -0.00252 0.04549 -0.05753 97 2S 0.30706 0.13985 0.12477 -0.11798 0.16798 98 3PX 0.02305 0.42284 -0.00544 0.08215 -0.29080 99 3PY -0.23285 0.00879 0.09611 0.06998 0.26141 100 3PZ -0.08711 0.08212 0.10921 0.04464 0.20830 101 13 H 1S -0.00123 0.07528 -0.03427 0.00616 -0.02030 102 2S 0.00365 -0.28207 -0.07195 0.01008 0.08622 103 3PX -0.00035 0.08601 -0.08549 0.01744 -0.17908 104 3PY -0.00167 -0.17663 0.18802 -0.03657 0.39958 105 3PZ -0.37351 -0.00428 0.04521 0.26956 0.00117 106 14 C 1S 0.00050 -0.04068 -0.05506 0.00990 -0.03075 107 2S 0.00671 -0.63547 -0.26052 0.04354 0.02667 108 2PX 0.00068 -0.11882 0.03818 -0.00633 -0.01965 109 2PY 0.00115 -0.05393 -0.08192 0.01606 -0.11590 110 2PZ -0.02616 -0.00038 0.02048 0.11095 0.00381 111 3S -0.01782 1.41381 1.67103 -0.30136 1.03064 112 3PX 0.01014 -1.02552 -0.11051 0.01832 -0.01177 113 3PY 0.01035 -0.37858 -0.39859 0.07347 -0.34139 114 3PZ 0.60990 0.01219 0.01588 0.07544 0.00444 115 4XX -0.00100 0.09997 0.17855 -0.03271 0.10624 116 4YY -0.00298 0.04385 0.21090 -0.03810 0.11558 117 4ZZ 0.00106 0.07872 -0.31399 0.05704 -0.17678 118 4XY -0.00157 0.16521 0.14930 -0.02859 0.07498 119 4XZ 0.08569 -0.00064 -0.04445 -0.25581 -0.00362 120 4YZ -0.17664 -0.00221 -0.00903 -0.02513 -0.00368 121 15 H 1S 0.05203 -0.12133 -0.05870 0.01556 -0.03172 122 2S 0.28088 -0.04744 -0.14990 0.10216 -0.08298 123 3PX 0.03766 0.22754 -0.06156 -0.08392 -0.02532 124 3PY -0.18046 0.15053 -0.12058 -0.05849 -0.00733 125 3PZ -0.07271 0.07193 -0.14756 0.11329 -0.06655 126 16 H 1S -0.04906 -0.12308 -0.05992 0.00589 -0.03166 127 2S -0.28027 -0.05558 -0.17604 -0.04319 -0.08787 128 3PX -0.04128 0.22792 -0.03113 0.10054 -0.02377 129 3PY 0.17416 0.15378 -0.09066 0.09599 -0.00104 130 3PZ -0.07241 -0.07642 0.17864 0.05273 0.07025 131 17 O 1S 0.00008 -0.01581 0.00655 -0.00147 0.01981 132 2S -0.00092 -0.04701 0.23512 -0.04338 0.20101 133 2PX 0.00061 -0.01197 0.02686 -0.00506 0.02358 134 2PY 0.00053 -0.04259 0.05092 -0.00946 0.04322 135 2PZ 0.02498 0.00068 0.00034 0.00469 -0.00035 136 3S 0.00219 0.20727 -0.76550 0.14268 -0.73288 137 3PX -0.00192 0.03486 0.21555 -0.03971 0.20525 138 3PY -0.00292 0.32818 -0.34377 0.06388 -0.20887 139 3PZ -0.08424 -0.00466 0.02411 0.12039 0.00470 140 4XX 0.00377 -0.17400 -0.07279 0.01397 -0.07787 141 4YY -0.00384 0.26230 -0.07191 0.01515 0.07593 142 4ZZ 0.00042 -0.18481 0.15661 -0.03384 0.15522 143 4XY 0.00163 0.06561 0.09629 -0.01643 0.15393 144 4XZ 0.35279 0.00186 0.03260 0.17777 0.00692 145 4YZ -0.05579 -0.00647 0.03753 0.19910 0.00524 146 18 H 1S 0.00096 -0.11095 0.10793 -0.01910 0.03719 147 2S -0.00091 0.09319 -0.02047 0.00358 -0.00316 148 3PX -0.00224 0.12505 0.01246 -0.00414 0.08687 149 3PY -0.00003 -0.22397 0.08191 -0.01769 -0.03669 150 3PZ -0.30678 0.00057 -0.06360 -0.34939 -0.01125 121 122 123 124 125 V V V V V Eigenvalues -- 2.49901 2.50752 2.54047 2.63360 2.67344 1 1 N 1S -0.00003 -0.00081 0.00599 0.00000 0.00001 2 2S -0.00147 -0.03414 0.07199 0.00012 0.00001 3 2PX -0.00045 0.00698 -0.03175 0.00019 0.00026 4 2PY 0.00027 -0.06037 0.03809 -0.00035 -0.00031 5 2PZ 0.03767 0.00062 -0.00005 0.01638 0.01029 6 3S 0.00335 0.11297 -0.32308 0.00088 0.00097 7 3PX -0.00250 0.32947 0.13351 -0.00284 -0.00218 8 3PY 0.00828 -0.86844 -0.86941 -0.00153 0.00123 9 3PZ -0.01903 0.00907 0.00334 -0.50169 -0.12215 10 4XX 0.00422 -0.55524 -0.26487 0.00070 -0.00020 11 4YY -0.00083 0.07104 -0.02532 0.00337 0.00157 12 4ZZ -0.00198 0.44221 0.27631 -0.00415 -0.00142 13 4XY -0.00252 0.29444 0.05719 0.00031 -0.00059 14 4XZ 0.08323 -0.00273 0.00112 0.17797 -0.01173 15 4YZ -0.04851 0.00199 0.00445 0.28354 0.04706 16 2 C 1S -0.00346 0.03577 0.01942 0.02144 0.00368 17 2S -0.28813 0.21568 -0.11253 -0.04393 -0.03234 18 2PX -0.00905 -0.02361 -0.04249 0.02095 0.01427 19 2PY -0.01896 0.02142 -0.01450 -0.06035 -0.02682 20 2PZ -0.02302 -0.10466 -0.07618 -0.03943 0.00514 21 3S 0.35147 -1.01263 -0.36824 -0.46297 -0.06874 22 3PX 0.08205 0.16992 -0.01896 0.52979 -0.20965 23 3PY 0.05765 -0.50574 -0.00696 0.07404 0.49329 24 3PZ 0.40767 -0.22189 -0.05678 -0.23826 -0.36643 25 4XX 0.11374 -0.03120 -0.04316 0.17549 0.30019 26 4YY -0.00969 0.01302 0.24847 -0.10098 -0.35944 27 4ZZ 0.03532 -0.05342 -0.14210 -0.06090 0.06592 28 4XY 0.02107 0.08295 -0.00590 0.13163 -0.05871 29 4XZ -0.00310 -0.08733 -0.02305 -0.17869 0.11408 30 4YZ -0.12440 -0.19504 -0.17960 -0.08817 0.06350 31 3 H 1S -0.06597 0.04640 0.01557 -0.00119 0.04146 32 2S -0.05826 -0.11048 0.05916 -0.18975 0.27366 33 3PX -0.06252 -0.02958 -0.00167 -0.15991 -0.23423 34 3PY -0.10920 0.07575 0.13149 -0.23958 -0.26887 35 3PZ -0.21205 -0.02110 -0.14258 0.14341 0.05206 36 4 H 1S -0.05885 0.05880 0.00537 0.05378 0.01156 37 2S 0.02403 0.08336 0.04295 0.39980 0.08273 38 3PX 0.00894 -0.06304 -0.04094 0.08780 0.26999 39 3PY -0.05258 0.20505 0.09326 0.05244 -0.34798 40 3PZ -0.20764 -0.08355 -0.12969 -0.09998 0.19716 41 5 H 1S -0.02963 0.08155 -0.01133 0.00482 -0.04603 42 2S 0.13855 0.20330 0.06182 -0.04603 -0.32207 43 3PX -0.05207 -0.16318 -0.00439 -0.32894 0.15739 44 3PY -0.13483 0.09442 -0.12909 -0.03977 0.12344 45 3PZ -0.07097 0.08879 -0.08367 0.04320 0.07091 46 6 C 1S 0.00325 0.03598 0.01912 -0.02158 -0.00386 47 2S 0.29141 0.21724 -0.10810 0.04592 0.03251 48 2PX 0.01007 -0.02328 -0.04242 -0.02016 -0.01342 49 2PY 0.01885 0.02259 -0.01227 0.05956 0.02682 50 2PZ -0.02507 0.10449 0.07538 -0.04091 0.00452 51 3S -0.34777 -1.01942 -0.36576 0.46346 0.07216 52 3PX -0.08265 0.17078 -0.02192 -0.52917 0.21041 53 3PY -0.05405 -0.50272 -0.00696 -0.07929 -0.49777 54 3PZ 0.40674 0.23344 0.06000 -0.23813 -0.35951 55 4XX -0.11317 -0.03056 -0.04683 -0.17616 -0.30052 56 4YY 0.00147 0.01803 0.25380 0.09775 0.36208 57 4ZZ -0.02842 -0.05992 -0.14612 0.06368 -0.06869 58 4XY -0.02222 0.08498 -0.00669 -0.13500 0.05973 59 4XZ -0.00513 0.08641 0.02287 -0.17707 0.11195 60 4YZ -0.12788 0.19425 0.16866 -0.08881 0.05535 61 7 H 1S 0.06603 0.04707 0.01611 0.00089 -0.04199 62 2S 0.05657 -0.11034 0.05987 0.18893 -0.27399 63 3PX 0.06362 -0.03013 0.00062 0.16100 0.23515 64 3PY 0.10423 0.07553 0.13658 0.24167 0.26974 65 3PZ -0.21430 0.01875 0.13750 0.13988 0.04784 66 8 H 1S 0.03033 0.08200 -0.01099 -0.00491 0.04569 67 2S -0.13777 0.20283 0.05989 0.04751 0.32165 68 3PX 0.05485 -0.16426 -0.00244 0.32924 -0.15659 69 3PY 0.13597 0.09272 -0.12468 0.04073 -0.12314 70 3PZ -0.07534 -0.09078 0.08468 0.04207 0.07392 71 9 H 1S 0.05912 0.05916 0.00600 -0.05342 -0.01143 72 2S -0.02630 0.08494 0.03998 -0.40046 -0.08259 73 3PX -0.00807 -0.06260 -0.04206 -0.08813 -0.27003 74 3PY 0.04731 0.20697 0.09596 -0.05387 0.35146 75 3PZ -0.21107 0.07970 0.12519 -0.09880 0.19118 76 10 C 1S 0.00047 -0.06253 -0.03007 0.00019 0.00018 77 2S -0.00484 -0.38371 0.26532 -0.00094 -0.00005 78 2PX -0.00182 0.07875 0.13850 -0.00039 -0.00011 79 2PY 0.00109 -0.06812 -0.01456 0.00114 -0.00017 80 2PZ 0.03077 0.00022 0.00066 0.09561 -0.01860 81 3S -0.00643 1.74671 0.51361 -0.00349 -0.00431 82 3PX 0.00447 0.42315 -0.06574 -0.00208 -0.00194 83 3PY 0.00199 -0.59211 -0.08756 -0.00319 0.00547 84 3PZ 0.27859 0.00525 0.00285 -0.27639 0.61722 85 4XX -0.00221 0.18960 0.04480 0.00059 -0.00029 86 4YY -0.00122 -0.12281 -0.02022 -0.00084 -0.00180 87 4ZZ 0.00534 0.05947 -0.15992 0.00097 0.00214 88 4XY 0.00745 -0.39893 -0.30399 0.00238 -0.00310 89 4XZ 0.03084 0.00313 0.00302 0.22493 -0.38481 90 4YZ -0.08279 0.00167 -0.00187 0.07306 -0.12792 91 11 H 1S -0.02001 -0.10336 -0.01585 0.01977 -0.04116 92 2S -0.14629 -0.04903 -0.03730 0.09826 -0.29094 93 3PX -0.01666 0.14515 0.23610 -0.11929 0.24935 94 3PY 0.08824 0.23214 -0.03911 -0.02250 0.10907 95 3PZ -0.00651 -0.06651 0.12237 0.08704 -0.05470 96 12 H 1S 0.01910 -0.10319 -0.01559 -0.01910 0.04215 97 2S 0.14929 -0.04909 -0.03468 -0.09701 0.29173 98 3PX 0.00491 0.14524 0.23638 0.11933 -0.24936 99 3PY -0.08504 0.23310 -0.04249 0.02681 -0.11010 100 3PZ -0.00024 0.06193 -0.12115 0.08954 -0.05148 101 13 H 1S -0.00058 -0.09310 0.02893 -0.00003 0.00016 102 2S 0.00408 -0.28279 -0.19560 -0.00061 -0.00012 103 3PX -0.00181 -0.07867 0.04906 0.00063 0.00021 104 3PY 0.00382 -0.08367 -0.12591 0.00157 -0.00374 105 3PZ -0.12607 0.00051 0.00033 0.23289 -0.47052 106 14 C 1S 0.00019 -0.00663 -0.05673 0.00020 0.00021 107 2S 0.00122 -0.28394 0.19736 -0.00222 -0.00109 108 2PX -0.00012 -0.10319 0.18063 -0.00249 -0.00213 109 2PY -0.00161 0.04300 -0.03367 0.00150 0.00142 110 2PZ -0.16744 -0.00055 -0.00166 -0.02648 -0.00265 111 3S -0.00688 0.73141 1.43628 -0.00546 -0.00683 112 3PX 0.00522 0.48671 -0.17974 -0.00337 -0.00314 113 3PY -0.00222 -0.60133 0.12692 0.00839 0.00517 114 3PZ 0.07201 0.00442 -0.00018 0.86344 0.26522 115 4XX -0.00133 -0.10748 0.27302 -0.00058 -0.00111 116 4YY 0.00148 0.07180 0.04962 -0.00183 -0.00048 117 4ZZ 0.00008 0.13925 -0.40826 0.00281 0.00155 118 4XY -0.00131 0.32390 -0.10699 0.00750 0.00375 119 4XZ -0.22538 -0.00336 -0.00041 0.57196 0.08687 120 4YZ 0.06995 0.00044 -0.00267 -0.05290 -0.03159 121 15 H 1S 0.03840 -0.02461 -0.07409 0.10306 0.02624 122 2S -0.10351 0.08004 -0.30585 0.33511 0.11734 123 3PX -0.15153 -0.37846 0.03833 0.37265 0.05420 124 3PY 0.15073 0.13790 -0.17256 -0.09548 -0.03899 125 3PZ -0.07921 0.12165 -0.34853 -0.04759 -0.00972 126 16 H 1S -0.03724 -0.02461 -0.07481 -0.10315 -0.02619 127 2S 0.10690 0.08010 -0.30338 -0.33431 -0.11672 128 3PX 0.14961 -0.37679 0.03926 -0.37338 -0.05459 129 3PY -0.14989 0.13589 -0.17123 0.09540 0.03786 130 3PZ -0.07959 -0.12386 0.34933 -0.04988 -0.01009 131 17 O 1S -0.00005 0.01606 0.02068 -0.00029 -0.00029 132 2S -0.00002 0.30781 0.27590 -0.00304 -0.00278 133 2PX -0.00058 0.02167 0.01659 0.00010 0.00034 134 2PY -0.00003 0.12038 0.01757 0.00045 0.00048 135 2PZ 0.00426 -0.00120 -0.00015 0.03830 0.02114 136 3S -0.00130 -0.96117 -0.78172 0.01047 0.01073 137 3PX -0.00136 0.15604 0.42179 -0.00501 -0.00455 138 3PY -0.00197 -0.16547 -0.47320 0.00097 0.00267 139 3PZ -0.18431 0.00058 0.00190 -0.36673 -0.10299 140 4XX -0.00434 -0.05355 0.17425 0.00162 0.00184 141 4YY -0.00226 0.25085 -0.41632 -0.00541 -0.00120 142 4ZZ 0.00587 0.06041 0.31785 0.00291 -0.00144 143 4XY -0.00606 -0.14658 0.10580 -0.00262 -0.00258 144 4XZ -0.68166 -0.00096 -0.00703 0.14774 0.07005 145 4YZ -0.21633 -0.00274 0.00550 -0.39709 -0.07383 146 18 H 1S 0.00024 0.14648 0.03405 -0.00060 -0.00050 147 2S 0.00023 -0.14422 -0.00420 0.00050 0.00023 148 3PX 0.00254 0.25402 -0.22602 0.00076 0.00044 149 3PY 0.00477 -0.05897 0.46030 0.00176 0.00093 150 3PZ 0.80083 0.00330 0.00345 0.19278 0.01397 126 127 128 129 130 V V V V V Eigenvalues -- 2.68968 2.70139 2.71346 2.74379 2.74618 1 1 N 1S -0.00391 0.00386 -0.00005 0.00414 0.00005 2 2S 0.03249 0.02095 0.00036 -0.03260 0.00007 3 2PX 0.06050 -0.00153 -0.00022 -0.00271 -0.00055 4 2PY -0.08545 -0.03652 0.00049 -0.02063 -0.00034 5 2PZ 0.00074 0.00023 0.01541 0.00052 -0.03575 6 3S 0.28641 -0.01579 -0.00154 -0.02721 -0.00195 7 3PX -0.33847 -0.04859 0.00101 -0.22855 0.00200 8 3PY 0.77119 0.01282 -0.00516 0.33136 0.00898 9 3PZ -0.00612 -0.00007 -0.26145 -0.00803 0.63364 10 4XX 0.14270 -0.22063 0.00052 0.16838 0.00483 11 4YY 0.02850 0.28841 0.00012 0.29920 -0.00666 12 4ZZ -0.23493 -0.07750 -0.00093 -0.41786 0.00237 13 4XY -0.03628 0.09782 0.00358 -0.28975 0.00152 14 4XZ 0.00135 0.00037 0.42428 0.00184 0.13830 15 4YZ -0.00239 -0.00294 0.16893 -0.00162 -0.58506 16 2 C 1S -0.03308 -0.00060 0.01330 -0.01479 -0.04352 17 2S -0.03041 0.01665 -0.07023 0.13722 0.24594 18 2PX 0.07493 0.03213 0.07028 0.01523 0.01553 19 2PY -0.00131 0.04329 -0.03524 0.03180 0.09548 20 2PZ 0.05419 -0.02815 -0.02880 0.02588 0.06926 21 3S 0.65848 -0.00357 -0.21718 0.15970 0.59343 22 3PX 0.31104 -0.30596 -0.16232 0.15786 0.07433 23 3PY 0.24626 -0.00207 -0.13654 -0.12162 0.24897 24 3PZ 0.16209 0.00619 0.04183 0.09062 -0.01074 25 4XX -0.05956 -0.12040 -0.00434 -0.30806 0.01991 26 4YY 0.01878 0.23554 0.11709 0.46520 -0.31729 27 4ZZ -0.03802 -0.14746 -0.08084 -0.19461 0.19050 28 4XY 0.00888 -0.08039 -0.03243 0.04237 0.01806 29 4XZ 0.10818 0.32412 0.51803 -0.28028 0.11909 30 4YZ 0.05634 -0.02785 -0.08722 0.05623 0.18376 31 3 H 1S -0.08941 0.00954 0.01648 -0.02137 -0.02041 32 2S -0.12585 0.16863 0.01784 -0.16655 -0.09171 33 3PX 0.06708 0.07900 0.09231 0.23719 -0.03079 34 3PY -0.08539 0.17724 0.06973 0.19309 -0.24259 35 3PZ -0.00238 -0.20025 -0.35234 0.16998 0.01120 36 4 H 1S 0.02351 -0.00352 -0.01396 -0.01150 -0.02123 37 2S 0.11590 -0.13609 -0.02658 0.01575 0.01275 38 3PX 0.00912 -0.00032 0.03895 -0.22622 0.04129 39 3PY 0.05054 0.07515 0.09917 0.27127 -0.19324 40 3PZ 0.02972 0.18403 0.25961 -0.16662 0.12998 41 5 H 1S -0.07618 -0.00025 0.02050 0.01271 -0.05263 42 2S -0.07040 -0.02850 0.11559 0.00556 -0.23653 43 3PX -0.02528 0.31601 0.35132 -0.23250 0.03722 44 3PY -0.05072 -0.09087 -0.09836 -0.16398 0.26247 45 3PZ -0.07522 -0.12615 -0.00576 -0.19240 -0.02700 46 6 C 1S -0.03314 -0.00066 -0.01304 -0.01551 0.04303 47 2S -0.02985 0.01759 0.07053 0.14194 -0.24088 48 2PX 0.07490 0.03186 -0.07057 0.01539 -0.01633 49 2PY -0.00195 0.04364 0.03442 0.03250 -0.09450 50 2PZ -0.05447 0.02710 -0.02937 -0.02788 0.06916 51 3S 0.65878 -0.00378 0.21192 0.16899 -0.58917 52 3PX 0.31511 -0.30661 0.16001 0.15964 -0.07628 53 3PY 0.24886 -0.00025 0.13516 -0.11789 -0.25394 54 3PZ -0.16203 -0.00389 0.04055 -0.08762 -0.00978 55 4XX -0.05716 -0.11932 0.00643 -0.30641 -0.02726 56 4YY 0.01318 0.23397 -0.12231 0.45723 0.33284 57 4ZZ -0.03570 -0.14733 0.08451 -0.19010 -0.19975 58 4XY 0.00785 -0.08585 0.04034 0.04657 -0.01595 59 4XZ -0.10409 -0.32098 0.51838 0.27950 0.11906 60 4YZ -0.05828 0.01989 -0.08285 -0.07153 0.17198 61 7 H 1S -0.08940 0.00973 -0.01589 -0.02175 0.02027 62 2S -0.12615 0.16974 -0.01734 -0.16809 0.08921 63 3PX 0.06417 0.07779 -0.09342 0.23620 0.03730 64 3PY -0.08906 0.17898 -0.07624 0.18543 0.24831 65 3PZ -0.00040 0.19557 -0.35098 -0.17479 0.00793 66 8 H 1S -0.07664 -0.00037 -0.01978 0.01192 0.05317 67 2S -0.07412 -0.03024 -0.11439 0.00108 0.23834 68 3PX -0.02896 0.31536 -0.35114 -0.23290 -0.03661 69 3PY -0.04781 -0.08766 0.09927 -0.15657 -0.26671 70 3PZ 0.07519 0.12691 -0.00932 0.19509 -0.01912 71 9 H 1S 0.02426 -0.00335 0.01389 -0.01178 0.02014 72 2S 0.11951 -0.13625 0.02559 0.01631 -0.01690 73 3PX 0.01130 0.00024 -0.03806 -0.22549 -0.04881 74 3PY 0.04787 0.07013 -0.09663 0.26956 0.19982 75 3PZ -0.02933 -0.18497 0.26182 0.16097 0.12642 76 10 C 1S 0.04309 -0.00365 -0.00020 0.04042 0.00016 77 2S 0.10590 0.04041 -0.00015 -0.29075 -0.00138 78 2PX -0.02387 -0.01966 0.00020 -0.10904 -0.00103 79 2PY 0.02424 -0.06380 0.00095 0.02379 -0.00041 80 2PZ -0.00013 0.00074 0.09329 0.00026 -0.03336 81 3S -1.14183 -0.00589 0.00451 -0.42363 -0.00058 82 3PX -0.76863 0.18635 0.00294 -0.16791 -0.00148 83 3PY -0.18712 0.29600 0.00235 -0.12262 -0.00435 84 3PZ 0.00198 -0.00299 0.19432 0.00321 -0.23260 85 4XX 0.05909 -0.14465 0.00070 -0.11332 0.00089 86 4YY -0.30514 0.44747 -0.00142 0.13047 -0.00275 87 4ZZ 0.25590 -0.30416 0.00066 0.10619 0.00249 88 4XY -0.00349 0.02981 0.00169 0.15721 0.00577 89 4XZ 0.00122 0.00083 0.21537 -0.00563 0.58560 90 4YZ 0.00535 -0.00722 -0.03441 -0.00036 0.00347 91 11 H 1S 0.13974 -0.00429 -0.01053 0.03091 0.01876 92 2S 0.18160 -0.10363 -0.15999 0.16847 0.11015 93 3PX 0.09692 -0.07606 -0.10238 -0.00830 -0.36155 94 3PY 0.20244 -0.28468 0.09391 -0.07015 -0.03223 95 3PZ -0.27599 0.20104 0.05978 -0.14149 -0.01019 96 12 H 1S 0.13958 -0.00441 0.00925 0.03118 -0.01878 97 2S 0.18250 -0.10378 0.15834 0.17086 -0.10716 98 3PX 0.09832 -0.07484 0.10173 -0.01378 0.36246 99 3PY 0.20691 -0.28813 -0.09209 -0.06870 0.03537 100 3PZ 0.27274 -0.19581 0.06005 0.14298 -0.00639 101 13 H 1S 0.02789 0.03781 -0.00013 0.00072 -0.00029 102 2S -0.25188 0.12800 0.00107 -0.04933 -0.00170 103 3PX 0.13576 -0.16836 0.00021 -0.01916 0.00023 104 3PY -0.12840 0.15953 -0.00004 0.12009 0.00206 105 3PZ 0.00169 -0.00050 0.04012 -0.00431 0.41789 106 14 C 1S 0.06539 0.02529 -0.00030 -0.00142 0.00004 107 2S -0.15360 -0.25550 0.00059 -0.03859 -0.00181 108 2PX -0.46210 -0.19628 0.00200 0.06234 0.00339 109 2PY 0.34937 0.16024 -0.00090 -0.11147 -0.00211 110 2PZ -0.00273 -0.00124 0.00228 0.00178 -0.09987 111 3S -2.21213 -0.43982 0.01024 0.04635 0.00372 112 3PX -0.98171 0.04075 0.00386 -0.03543 0.00251 113 3PY 1.38811 -0.19380 -0.00620 -0.18197 -0.00522 114 3PZ -0.01552 0.00067 -0.07352 0.00249 -0.11987 115 4XX -0.24013 -0.13946 0.00170 -0.00848 0.00123 116 4YY 0.05634 -0.00485 -0.00074 0.02295 -0.00166 117 4ZZ 0.15488 0.21703 -0.00074 -0.01015 0.00131 118 4XY 0.56484 0.39378 0.00022 -0.02285 -0.00509 119 4XZ -0.00529 -0.00229 0.40157 0.00224 -0.16306 120 4YZ 0.00158 0.00211 0.08161 0.00019 -0.04345 121 15 H 1S 0.02656 0.01664 0.02159 0.00983 -0.01585 122 2S -0.03490 0.15992 -0.08624 0.08491 -0.09963 123 3PX 0.10364 -0.15167 0.22363 0.02234 -0.12071 124 3PY -0.28644 0.06396 0.04861 0.01372 0.05471 125 3PZ -0.14452 0.11979 0.00552 0.10519 -0.07390 126 16 H 1S 0.02774 0.01660 -0.02223 0.00925 0.01588 127 2S -0.02956 0.16098 0.08582 0.08326 0.10216 128 3PX 0.10544 -0.15236 -0.22416 0.01956 0.12188 129 3PY -0.28656 0.06177 -0.04440 0.01328 -0.05387 130 3PZ 0.14862 -0.12063 0.00489 -0.10400 -0.07736 131 17 O 1S -0.05751 -0.02555 0.00031 -0.02923 -0.00013 132 2S -0.85747 -0.09074 0.00330 0.08292 0.00264 133 2PX 0.13409 0.05017 -0.00091 -0.08346 -0.00124 134 2PY 0.04647 0.07453 -0.00026 -0.05274 -0.00100 135 2PZ -0.00101 -0.00083 0.01285 0.00065 0.00389 136 3S 3.08025 0.47350 -0.01349 0.01749 -0.00735 137 3PX -1.26589 -0.30616 0.00487 0.12518 0.00412 138 3PY 0.94131 0.20194 -0.00530 0.01787 -0.00268 139 3PZ -0.00509 -0.00137 -0.09635 -0.00083 0.04738 140 4XX 0.47656 0.20711 -0.00126 -0.23402 -0.00285 141 4YY -0.05946 -0.00734 -0.00232 -0.02502 -0.00058 142 4ZZ -0.50841 -0.23801 0.00421 -0.07639 -0.00036 143 4XY -0.69974 -0.33386 0.00270 0.05554 0.00168 144 4XZ 0.00315 0.00207 0.04415 0.00052 -0.04732 145 4YZ -0.00246 -0.00193 -0.13416 -0.00139 0.07676 146 18 H 1S -0.17876 -0.00166 0.00103 0.04592 0.00137 147 2S 0.13781 -0.04097 -0.00009 -0.02313 -0.00016 148 3PX 0.07940 0.09030 -0.00130 -0.05855 -0.00235 149 3PY 0.22515 0.12778 0.00000 -0.12033 -0.00098 150 3PZ -0.00257 -0.00130 0.07832 0.00137 -0.01676 131 132 133 134 135 V V V V V Eigenvalues -- 2.75407 2.83453 2.98223 3.04613 3.05600 1 1 N 1S -0.00768 0.01379 -0.04086 0.00389 -0.00007 2 2S -0.05494 0.15935 0.16901 0.01559 -0.00022 3 2PX 0.04807 0.04122 -0.01488 -0.08871 0.00057 4 2PY 0.00295 -0.03156 -0.02924 0.07739 0.00085 5 2PZ -0.00026 0.00016 0.00010 -0.00008 0.11596 6 3S 0.33310 -0.57743 0.16192 -0.04148 0.00131 7 3PX -0.39572 -0.73177 -0.16464 -0.31743 0.00154 8 3PY -0.11765 -0.15098 0.05987 0.26183 0.00396 9 3PZ 0.00506 0.00226 -0.00066 -0.00079 0.42856 10 4XX -0.41800 0.00950 -0.10182 0.16284 0.00002 11 4YY 0.16646 -0.13666 -0.02302 0.02429 -0.00443 12 4ZZ 0.21607 0.11889 -0.04870 -0.17392 0.00436 13 4XY -0.31959 -0.40648 -0.10349 -0.29491 0.00146 14 4XZ 0.00459 0.00237 0.00066 0.00209 0.00385 15 4YZ -0.00381 0.00109 0.00016 -0.00314 -0.33827 16 2 C 1S 0.01135 -0.00019 -0.07046 0.03662 0.08055 17 2S -0.18009 0.11371 0.52196 -0.30735 -0.63047 18 2PX 0.05836 0.09040 0.02793 0.15610 0.02167 19 2PY 0.01319 0.02221 -0.09697 0.02493 0.25057 20 2PZ -0.07452 0.03100 -0.19636 0.17172 0.22690 21 3S -0.04623 -0.09589 0.50233 -0.21804 -0.52957 22 3PX 0.25975 -0.00342 0.02892 0.07767 0.01828 23 3PY 0.19290 -0.12432 -0.06412 0.11351 0.24600 24 3PZ -0.10060 0.01913 -0.10252 0.17819 0.34850 25 4XX 0.14484 -0.00041 0.07247 -0.05076 -0.19888 26 4YY -0.14150 -0.13733 -0.07813 0.07798 0.07364 27 4ZZ 0.04166 0.05331 -0.18611 0.09398 0.40479 28 4XY 0.00906 -0.06422 -0.02261 -0.13737 -0.01431 29 4XZ -0.25575 -0.12679 -0.02063 -0.04841 0.02244 30 4YZ -0.04918 -0.00660 -0.27377 0.24452 0.39893 31 3 H 1S -0.02233 -0.00001 -0.18503 0.01006 0.21580 32 2S 0.00136 -0.08966 -0.20061 0.04603 0.34883 33 3PX -0.13370 0.01288 0.33055 -0.03520 -0.43402 34 3PY -0.13134 -0.07614 -0.24588 0.04269 0.29516 35 3PZ 0.20665 0.06221 0.01627 0.03843 0.00092 36 4 H 1S 0.04024 0.03898 -0.16961 0.16099 0.24843 37 2S 0.25680 -0.03999 -0.13971 0.21223 0.35036 38 3PX 0.19786 0.08347 -0.29476 0.27717 0.47226 39 3PY -0.01379 -0.01023 -0.20246 0.20927 0.29681 40 3PZ -0.15268 -0.12558 -0.00300 -0.05078 -0.00940 41 5 H 1S -0.02692 0.01861 -0.21398 0.13910 0.19908 42 2S -0.11774 0.09661 -0.18913 0.19676 0.28388 43 3PX -0.22985 -0.06208 -0.01665 -0.04120 0.00351 44 3PY 0.05563 0.05004 0.26059 -0.20664 -0.22959 45 3PZ 0.00732 0.08131 -0.36440 0.25443 0.36500 46 6 C 1S 0.01199 0.00004 -0.07029 0.03600 -0.08075 47 2S -0.18376 0.11253 0.52108 -0.30239 0.63193 48 2PX 0.05819 0.09071 0.02825 0.15636 -0.02291 49 2PY 0.01326 0.02140 -0.09306 0.02033 -0.24667 50 2PZ 0.07517 -0.03104 0.19725 -0.17029 0.23140 51 3S -0.05450 -0.09835 0.50053 -0.21355 0.53102 52 3PX 0.25779 -0.00278 0.02914 0.07813 -0.01830 53 3PY 0.19152 -0.12482 -0.06194 0.10860 -0.24010 54 3PZ 0.09757 -0.01683 0.10306 -0.17733 0.35260 55 4XX 0.14420 0.00026 0.07240 -0.04922 0.19923 56 4YY -0.13518 -0.13639 -0.07097 0.07079 -0.06321 57 4ZZ 0.03726 0.05253 -0.19290 0.09744 -0.41621 58 4XY 0.01280 -0.06222 -0.02204 -0.13712 0.01653 59 4XZ 0.25860 0.12685 0.02057 0.05063 0.02112 60 4YZ 0.05482 0.01083 0.27104 -0.24103 0.39376 61 7 H 1S -0.02191 -0.00005 -0.18453 0.00802 -0.21540 62 2S 0.00357 -0.08985 -0.19992 0.04273 -0.34847 63 3PX -0.13335 0.01266 0.32972 -0.03139 0.43368 64 3PY -0.13050 -0.07722 -0.24541 0.03952 -0.29444 65 3PZ -0.20547 -0.06032 -0.01262 -0.03892 0.00556 66 8 H 1S -0.02615 0.01869 -0.21356 0.13755 -0.19996 67 2S -0.11464 0.09730 -0.18864 0.19445 -0.28456 68 3PX -0.23075 -0.06182 -0.01653 -0.04122 -0.00306 69 3PY 0.05163 0.04798 0.26612 -0.20906 0.23645 70 3PZ -0.00861 -0.08234 0.35935 -0.24810 0.36252 71 9 H 1S 0.04070 0.03924 -0.16905 0.15940 -0.24955 72 2S 0.25634 -0.03904 -0.13878 0.20987 -0.35121 73 3PX 0.19767 0.08405 -0.29352 0.27387 -0.47399 74 3PY -0.00841 -0.00756 -0.20193 0.20822 -0.29839 75 3PZ 0.15518 0.12531 0.00622 0.04728 -0.00508 76 10 C 1S 0.02107 0.03575 -0.05769 -0.09300 0.00034 77 2S -0.00507 -0.22883 0.47425 0.77698 -0.00233 78 2PX -0.00203 0.00813 -0.21152 -0.30027 0.00005 79 2PY 0.03343 0.06921 0.15723 0.24688 -0.00292 80 2PZ -0.00025 -0.00088 -0.00117 -0.00245 -0.18073 81 3S -0.45981 -0.42727 0.29613 0.55223 -0.00269 82 3PX -0.10919 0.05741 -0.17386 -0.47434 0.00071 83 3PY 0.15442 0.15489 0.09174 0.29413 -0.00205 84 3PZ -0.00339 -0.00176 -0.00039 -0.00195 -0.08759 85 4XX -0.24418 0.00074 -0.20883 -0.40042 0.00201 86 4YY 0.50711 0.02654 -0.01689 -0.16656 -0.00181 87 4ZZ -0.23105 0.08346 0.12698 0.20050 0.00157 88 4XY 0.07611 0.04855 0.29845 0.50410 -0.00022 89 4XZ 0.00491 0.00016 -0.00300 -0.00430 0.06081 90 4YZ -0.00705 0.00047 0.00145 0.00311 -0.17438 91 11 H 1S 0.04715 0.02681 -0.18270 -0.24498 0.08930 92 2S -0.00454 0.04284 -0.16062 -0.38215 0.10507 93 3PX -0.03866 -0.03907 0.00224 0.01840 -0.05213 94 3PY -0.26587 -0.07978 0.22963 0.35111 -0.10276 95 3PZ 0.15270 -0.05457 0.33962 0.46834 -0.14303 96 12 H 1S 0.04685 0.02662 -0.18257 -0.24512 -0.08727 97 2S -0.00615 0.04218 -0.16010 -0.38220 -0.10192 98 3PX -0.03202 -0.03838 0.00187 0.01856 0.05204 99 3PY -0.26801 -0.07839 0.22362 0.34343 0.09803 100 3PZ -0.14784 0.05550 -0.34329 -0.47488 -0.14116 101 13 H 1S 0.03096 0.07156 -0.20095 -0.24922 -0.00004 102 2S 0.08843 0.18593 -0.17228 -0.40829 0.00056 103 3PX -0.09069 0.12775 -0.36441 -0.47453 0.00021 104 3PY 0.26966 0.14345 -0.20514 -0.31813 0.00061 105 3PZ 0.00163 -0.00078 0.00151 0.00274 0.05107 106 14 C 1S -0.00538 -0.06220 -0.03473 0.03255 -0.00046 107 2S 0.18356 0.00916 0.22577 -0.20171 0.00339 108 2PX -0.31995 -0.16294 -0.07073 -0.03158 -0.00024 109 2PY 0.04076 0.23279 0.19694 -0.15169 0.00186 110 2PZ -0.00109 -0.00235 -0.00110 0.00017 -0.13996 111 3S -0.52304 1.33962 0.21818 -0.45746 0.00259 112 3PX -0.45045 -0.20648 -0.09440 -0.27008 0.00103 113 3PY 0.50794 -0.43828 0.10914 -0.00357 0.00143 114 3PZ -0.00429 0.00170 -0.00070 -0.00082 -0.18189 115 4XX -0.20391 0.18297 -0.26691 0.27098 -0.00461 116 4YY 0.27806 -0.66360 -0.01746 -0.06928 -0.00152 117 4ZZ -0.17730 0.35773 0.18937 -0.10789 0.00433 118 4XY 0.39128 0.40561 0.08004 0.13750 -0.00099 119 4XZ -0.00290 -0.00514 -0.00058 -0.00136 -0.03893 120 4YZ -0.00396 0.00804 0.00190 -0.00125 -0.15089 121 15 H 1S -0.00090 -0.14576 -0.16650 0.12104 -0.08509 122 2S -0.08813 -0.15415 -0.09747 0.17563 -0.14194 123 3PX 0.00185 -0.08197 -0.02063 0.02906 -0.04140 124 3PY -0.19029 0.46571 0.16270 -0.11663 0.09851 125 3PZ -0.20867 -0.00618 -0.24554 0.23409 -0.12086 126 16 H 1S -0.00074 -0.14514 -0.16674 0.12205 0.08087 127 2S -0.08650 -0.15253 -0.09771 0.17695 0.13707 128 3PX 0.00254 -0.07986 -0.02073 0.02971 0.04098 129 3PY -0.18836 0.46489 0.16649 -0.12100 -0.09607 130 3PZ 0.20997 -0.00111 0.24370 -0.23400 -0.11212 131 17 O 1S -0.01613 -0.03336 0.01554 -0.02819 0.00022 132 2S -0.27972 0.18425 -0.05244 -0.08174 -0.00016 133 2PX 0.08290 -0.09451 -0.04402 0.01400 -0.00064 134 2PY 0.05729 0.07105 0.03207 -0.02113 -0.00012 135 2PZ -0.00072 -0.00052 -0.00018 0.00005 -0.02219 136 3S 1.10599 -0.31778 -0.02153 0.51739 -0.00182 137 3PX -0.37862 -0.13313 -0.11986 -0.14449 -0.00096 138 3PY 0.46796 -0.35143 -0.00242 0.11912 0.00076 139 3PZ -0.00385 0.00458 0.00027 -0.00043 0.09444 140 4XX 0.03946 0.43065 0.03102 0.05008 -0.00067 141 4YY 0.21127 -0.52834 0.13153 -0.16866 0.00213 142 4ZZ -0.15269 -0.17969 0.02587 -0.11611 0.00065 143 4XY -0.14286 -0.35252 -0.06704 -0.07031 -0.00061 144 4XZ -0.00014 0.00315 0.00083 0.00036 -0.00969 145 4YZ -0.00397 0.00600 -0.00078 0.00070 0.00466 146 18 H 1S -0.15495 0.17866 0.03930 -0.01776 0.00095 147 2S -0.00440 0.12853 0.07254 0.02242 0.00057 148 3PX 0.25836 -0.37292 -0.03472 -0.04165 -0.00036 149 3PY -0.04782 0.40925 -0.05506 0.08353 -0.00183 150 3PZ 0.00057 -0.00457 0.00042 -0.00083 -0.02661 136 137 138 139 140 V V V V V Eigenvalues -- 3.07431 3.21435 3.22078 3.23073 3.24387 1 1 N 1S -0.00163 0.00009 -0.00030 0.01327 0.00041 2 2S 0.03950 -0.00002 0.00031 -0.02009 -0.00026 3 2PX -0.05340 -0.00012 0.00044 -0.01384 -0.00086 4 2PY -0.06001 -0.00014 0.00021 -0.02707 -0.00015 5 2PZ 0.00097 0.00191 -0.01142 -0.00011 -0.01873 6 3S -0.07404 -0.00094 0.00328 -0.10785 -0.00577 7 3PX -0.11831 -0.00064 0.00046 -0.00530 0.00187 8 3PY -0.37258 0.00156 0.00008 0.36367 -0.00491 9 3PZ 0.00410 0.09010 0.19788 0.00303 0.47125 10 4XX -0.19516 0.00041 -0.00110 0.16768 -0.00246 11 4YY -0.09175 -0.00041 -0.00221 0.07208 -0.00308 12 4ZZ 0.23404 0.00061 0.00101 -0.13571 0.00857 13 4XY -0.12772 -0.00046 0.00030 -0.00654 0.00055 14 4XZ 0.00107 -0.01424 0.00110 -0.00002 -0.02667 15 4YZ 0.00176 -0.04380 -0.07951 -0.00506 -0.28099 16 2 C 1S -0.03071 0.00213 -0.00710 -0.01065 -0.02257 17 2S 0.24848 -0.04859 0.00268 -0.00424 -0.04657 18 2PX 0.05551 -0.11897 -0.39906 -0.16424 0.13430 19 2PY -0.03754 0.42449 -0.15718 0.27971 -0.14985 20 2PZ -0.15481 -0.26418 0.19749 -0.08536 0.28317 21 3S 0.17993 0.03253 0.11547 0.19666 0.44062 22 3PX -0.04085 -0.13037 -0.48180 -0.21000 0.19625 23 3PY -0.09218 0.49550 -0.12771 0.21543 0.00244 24 3PZ -0.18111 -0.28327 0.21533 0.02266 0.32744 25 4XX 0.06340 -0.49052 0.17851 -0.36597 0.11694 26 4YY -0.08991 0.03798 -0.05568 -0.02930 -0.07512 27 4ZZ -0.07008 0.45997 -0.21717 0.25788 -0.22898 28 4XY -0.06271 0.14619 0.50986 0.21542 -0.17146 29 4XZ -0.04436 -0.00180 -0.03737 -0.00354 0.00287 30 4YZ -0.22052 -0.32761 0.24028 -0.11888 0.38611 31 3 H 1S -0.09703 0.33198 0.22687 0.28880 -0.21345 32 2S -0.12226 0.33640 0.25205 0.23555 -0.18102 33 3PX 0.16945 -0.40986 -0.27207 -0.35196 0.18812 34 3PY -0.16189 0.27955 0.21243 0.27632 -0.15118 35 3PZ 0.01316 0.01485 0.00096 0.00227 0.01064 36 4 H 1S -0.05664 0.14996 -0.41537 0.01949 0.01091 37 2S -0.11132 0.14853 -0.39931 -0.04357 0.06700 38 3PX -0.08178 0.19943 -0.47056 0.04524 0.06006 39 3PY -0.10533 0.11305 -0.32052 0.04490 0.03628 40 3PZ -0.02263 0.00297 0.01788 0.01205 0.00094 41 5 H 1S -0.11755 -0.44308 0.24881 -0.22424 0.29674 42 2S -0.19220 -0.42639 0.20352 -0.11624 0.19584 43 3PX -0.02054 -0.00108 0.02728 0.00882 -0.01240 44 3PY 0.18407 0.35711 -0.20535 0.16081 -0.25426 45 3PZ -0.20598 -0.50745 0.31125 -0.23466 0.40697 46 6 C 1S -0.03136 -0.00227 0.00717 -0.01002 0.02292 47 2S 0.25315 0.04916 -0.00329 -0.00443 0.04950 48 2PX 0.05562 0.11662 0.40000 -0.16026 -0.12281 49 2PY -0.03637 -0.42608 0.15671 0.29081 0.14874 50 2PZ 0.15708 -0.25634 0.19338 0.09226 0.28093 51 3S 0.18504 -0.03085 -0.11668 0.18639 -0.44877 52 3PX -0.04050 0.12762 0.48464 -0.20598 -0.18817 53 3PY -0.09009 -0.49790 0.12944 0.22193 -0.00482 54 3PZ 0.18538 -0.27505 0.21306 -0.01358 0.33055 55 4XX 0.06448 0.48798 -0.17340 -0.37646 -0.10960 56 4YY -0.08441 -0.04866 0.06258 -0.02185 0.08693 57 4ZZ -0.07925 -0.44831 0.20701 0.26671 0.21236 58 4XY -0.06173 -0.14281 -0.51145 0.20969 0.15607 59 4XZ 0.04535 0.00016 -0.02961 0.00008 0.00060 60 4YZ 0.22392 -0.33334 0.24125 0.13879 0.38862 61 7 H 1S -0.09856 -0.32865 -0.22983 0.29142 0.20101 62 2S -0.12482 -0.33387 -0.25451 0.23726 0.17161 63 3PX 0.17257 0.40596 0.27607 -0.35422 -0.17334 64 3PY -0.16407 -0.27628 -0.21460 0.27733 0.13965 65 3PZ -0.01077 0.01894 0.00409 -0.00630 0.00919 66 8 H 1S -0.11936 0.44074 -0.24584 -0.23841 -0.29259 67 2S -0.19523 0.42492 -0.20237 -0.12751 -0.19407 68 3PX -0.02075 0.00112 -0.02724 0.00860 0.01256 69 3PY 0.18927 -0.36335 0.20782 0.17665 0.25921 70 3PZ 0.20603 -0.49909 0.30475 0.24981 0.39935 71 9 H 1S -0.05821 -0.15073 0.41419 0.02873 -0.00529 72 2S -0.11346 -0.14957 0.39979 -0.03585 -0.06327 73 3PX -0.08477 -0.19990 0.46871 0.05503 -0.05408 74 3PY -0.10693 -0.11381 0.31958 0.05152 -0.03248 75 3PZ 0.02427 0.00463 0.01272 -0.01240 0.00201 76 10 C 1S -0.00531 0.00008 -0.00002 0.01396 -0.00032 77 2S -0.02244 -0.00007 0.00001 -0.00587 -0.00119 78 2PX 0.22761 0.00181 -0.00305 0.34180 -0.00234 79 2PY 0.17873 0.00679 -0.00085 0.58025 -0.00391 80 2PZ -0.00248 0.46075 0.46891 -0.00087 0.33021 81 3S 0.12417 -0.00103 -0.00019 -0.20640 0.00859 82 3PX 0.22768 0.00131 -0.00275 0.24955 0.00031 83 3PY 0.14922 0.00715 -0.00010 0.54638 -0.00662 84 3PZ -0.00175 0.50987 0.46842 -0.00240 0.14812 85 4XX -0.19664 -0.00318 0.00574 -0.66159 0.00693 86 4YY -0.01794 0.00900 0.00859 0.05592 0.00616 87 4ZZ 0.11989 -0.00516 -0.01493 0.74411 -0.01561 88 4XY -0.22008 -0.00175 0.00376 -0.39960 0.00278 89 4XZ 0.00230 0.04371 0.04132 0.00396 0.02561 90 4YZ 0.00044 0.59998 0.61882 0.01248 0.45412 91 11 H 1S -0.07092 -0.37414 -0.37616 -0.33529 -0.26677 92 2S -0.09642 -0.34753 -0.32681 -0.26537 -0.11551 93 3PX -0.00553 0.01554 0.00507 -0.00622 -0.00961 94 3PY 0.02338 0.32012 0.31616 0.29310 0.21613 95 3PZ 0.10216 0.42470 0.43211 0.41319 0.30059 96 12 H 1S -0.07196 0.37099 0.38188 -0.32850 0.27373 97 2S -0.09738 0.34471 0.33136 -0.26204 0.12155 98 3PX -0.00496 -0.01567 -0.00501 -0.00571 0.00986 99 3PY 0.02271 -0.31013 -0.31332 0.28082 -0.21835 100 3PZ -0.10408 0.42597 0.44444 -0.41017 0.31389 101 13 H 1S 0.22445 0.00302 -0.00491 0.60097 -0.00597 102 2S 0.24702 0.00244 -0.00382 0.46615 -0.00480 103 3PX 0.33084 0.00360 -0.00567 0.69017 -0.00631 104 3PY 0.22682 0.00212 -0.00410 0.45043 -0.00372 105 3PZ -0.00179 -0.01818 -0.01634 -0.00394 0.01795 106 14 C 1S 0.07690 0.00015 -0.00030 0.02123 0.00019 107 2S -0.53285 -0.00131 0.00298 -0.11261 -0.00490 108 2PX 0.06546 -0.00045 0.00056 -0.02531 0.00007 109 2PY -0.51174 0.00180 -0.00286 0.13631 0.00231 110 2PZ 0.00186 0.20920 -0.29894 0.00132 0.59008 111 3S -0.38085 -0.00069 -0.00026 -0.23800 0.00917 112 3PX -0.02941 0.00001 -0.00066 0.11339 -0.00025 113 3PY -0.58715 0.00086 -0.00217 0.00396 -0.00097 114 3PZ 0.00238 0.19505 -0.56031 -0.00019 0.58905 115 4XX 0.82855 0.00034 -0.00049 -0.10152 0.00428 116 4YY -0.00650 0.00392 -0.00642 0.10974 0.01113 117 4ZZ -0.49332 -0.00332 0.00485 0.16519 -0.01359 118 4XY 0.06110 0.00046 -0.00075 0.04639 -0.00012 119 4XZ -0.00043 -0.04761 0.07243 -0.00072 -0.11843 120 4YZ -0.00572 0.29214 -0.43198 0.00381 0.86987 121 15 H 1S 0.37455 0.17149 -0.27597 -0.03965 0.52041 122 2S 0.44855 0.13625 -0.33306 0.00406 0.39507 123 3PX 0.02584 0.00244 -0.01746 0.00501 -0.01084 124 3PY -0.36364 -0.14357 0.22378 0.04222 -0.42176 125 3PZ 0.61432 0.20142 -0.29938 -0.06580 0.58697 126 16 H 1S 0.37671 -0.17117 0.27548 -0.04343 -0.51769 127 2S 0.45157 -0.13567 0.33202 0.00353 -0.39321 128 3PX 0.02627 -0.00236 0.01746 0.00550 0.01060 129 3PY -0.37478 0.14592 -0.22698 0.04643 0.42602 130 3PZ -0.61212 0.19891 -0.29547 0.06961 0.57608 131 17 O 1S -0.04158 0.00045 -0.00120 0.06251 0.00130 132 2S 0.09305 -0.00060 0.00081 -0.07010 0.00098 133 2PX 0.19416 -0.00095 0.00278 -0.14286 -0.00293 134 2PY 0.03927 -0.00055 0.00127 -0.07014 -0.00127 135 2PZ -0.00092 -0.00842 -0.01245 0.00114 0.01373 136 3S 0.24703 -0.00465 0.01437 -0.64097 -0.02069 137 3PX 0.35038 -0.00291 0.00603 -0.37655 -0.00246 138 3PY -0.06029 -0.00084 0.00372 -0.08911 -0.00660 139 3PZ 0.00002 0.01589 0.08420 0.00181 -0.06855 140 4XX 0.14100 0.00002 0.00086 -0.03811 -0.00168 141 4YY -0.34828 0.00099 -0.00294 0.22909 0.00226 142 4ZZ -0.14323 0.00220 -0.00596 0.25886 0.00704 143 4XY 0.26271 -0.00286 0.00650 -0.30914 -0.00603 144 4XZ -0.00360 -0.05498 0.07972 0.00360 -0.14677 145 4YZ 0.00127 -0.01515 0.03096 0.00148 -0.01156 146 18 H 1S -0.29877 0.00302 -0.00804 0.41073 0.00854 147 2S -0.19970 0.00204 -0.00499 0.25075 0.00474 148 3PX 0.23989 -0.00269 0.00715 -0.34153 -0.00782 149 3PY 0.33784 -0.00101 0.00294 -0.22415 -0.00185 150 3PZ -0.00354 0.01754 -0.05510 0.00316 0.07644 141 142 143 144 145 V V V V V Eigenvalues -- 3.24904 3.28046 3.31202 3.32478 3.83880 1 1 N 1S -0.02073 -0.03954 -0.00404 -0.00016 0.16629 2 2S 0.03105 0.00227 -0.00509 -0.00017 -0.25722 3 2PX 0.05745 0.05002 -0.00207 0.00030 0.03977 4 2PY 0.00692 0.00874 0.01393 0.00003 -0.05852 5 2PZ -0.00015 -0.00016 -0.00006 0.00790 0.00045 6 3S 0.26661 0.55093 0.04488 0.00267 -0.99629 7 3PX -0.46866 0.29239 0.20472 -0.00028 0.06229 8 3PY 0.13146 0.54152 -0.10862 0.00257 0.51725 9 3PZ 0.00224 -0.00155 0.00080 -0.05981 -0.00467 10 4XX -0.04956 0.16723 -0.11587 0.00135 0.50925 11 4YY -0.03370 -0.11972 0.14952 -0.00146 0.57915 12 4ZZ -0.08442 -0.31868 -0.05060 -0.00082 0.60223 13 4XY -0.23537 0.13856 0.12147 0.00103 0.06136 14 4XZ 0.00150 -0.00200 -0.00033 0.16400 -0.00050 15 4YZ -0.00264 -0.00343 -0.00183 -0.01017 0.00052 16 2 C 1S -0.00068 -0.01225 0.00546 0.00303 0.00477 17 2S -0.04665 -0.11347 0.00179 -0.04119 -0.09737 18 2PX -0.55297 0.09795 0.09471 -0.43926 0.02248 19 2PY -0.11678 0.14988 -0.40991 0.01377 -0.02678 20 2PZ 0.10927 -0.02310 0.25939 -0.00509 0.00615 21 3S 0.03819 0.29922 -0.08902 -0.00719 0.61416 22 3PX -0.37855 0.17010 0.03902 -0.30922 0.01825 23 3PY -0.03031 0.24654 -0.32139 0.01054 -0.00481 24 3PZ 0.08956 0.06732 0.17884 -0.00368 0.14496 25 4XX 0.16688 -0.23110 0.52127 0.02453 0.14240 26 4YY -0.01744 0.00625 0.05183 -0.00873 -0.00629 27 4ZZ -0.13012 0.19551 -0.51693 0.03133 -0.00007 28 4XY 0.74543 -0.12885 -0.13794 0.64399 0.04912 29 4XZ -0.03057 0.03181 -0.00823 0.02426 0.02480 30 4YZ 0.12584 -0.01061 0.38271 -0.02570 -0.09841 31 3 H 1S 0.38426 0.00217 -0.31227 0.35174 -0.00200 32 2S 0.25740 -0.00764 -0.21575 0.27702 -0.25481 33 3PX -0.44142 -0.01505 0.37746 -0.42352 0.00219 34 3PY 0.30958 0.02828 -0.25866 0.28425 -0.08574 35 3PZ 0.02117 0.01189 -0.00581 -0.01589 -0.03591 36 4 H 1S -0.50732 0.18616 -0.15005 -0.33849 -0.09837 37 2S -0.32846 0.17699 -0.14515 -0.27670 -0.06342 38 3PX -0.59013 0.22343 -0.19685 -0.41303 -0.05580 39 3PY -0.40778 0.17038 -0.12573 -0.27018 -0.03222 40 3PZ -0.00181 0.01452 0.01778 0.02314 0.02220 41 5 H 1S 0.12748 -0.15219 0.43941 -0.01757 -0.06948 42 2S 0.10639 -0.09383 0.36052 -0.00679 0.04767 43 3PX -0.01249 -0.00795 0.01056 0.00269 0.03027 44 3PY -0.12932 0.06382 -0.37451 0.01062 0.03410 45 3PZ 0.16686 -0.14009 0.50245 -0.01665 0.00780 46 6 C 1S -0.00035 -0.01195 0.00540 -0.00311 0.00501 47 2S -0.04567 -0.11305 0.00241 0.03961 -0.10018 48 2PX -0.55847 0.08908 0.09933 0.43818 0.02232 49 2PY -0.11616 0.15092 -0.41410 -0.00952 -0.02689 50 2PZ -0.10280 0.02287 -0.25280 -0.00296 -0.00584 51 3S 0.03149 0.29330 -0.08888 0.01058 0.61576 52 3PX -0.38475 0.16087 0.04227 0.30965 0.02027 53 3PY -0.03155 0.24432 -0.32384 -0.00574 -0.00648 54 3PZ -0.08360 -0.06848 -0.17335 -0.00308 -0.14556 55 4XX 0.16417 -0.23090 0.52152 -0.02915 0.14407 56 4YY -0.01922 0.00728 0.04033 0.00713 -0.00233 57 4ZZ -0.12317 0.19641 -0.50622 -0.02476 -0.00145 58 4XY 0.75282 -0.11738 -0.14408 -0.64167 0.04889 59 4XZ 0.01909 -0.02964 0.01013 0.03389 -0.02574 60 4YZ -0.12203 0.01754 -0.39294 -0.02279 0.09830 61 7 H 1S 0.39034 0.00992 -0.31583 -0.34839 -0.00262 62 2S 0.26273 -0.00052 -0.21849 -0.27502 -0.25614 63 3PX -0.44796 -0.02314 0.38192 0.41974 0.00218 64 3PY 0.31320 0.03455 -0.26134 -0.28119 -0.08583 65 3PZ -0.02582 -0.01228 0.00954 -0.01185 0.03742 66 8 H 1S 0.12275 -0.15419 0.43932 0.01278 -0.06969 67 2S 0.10303 -0.09459 0.36022 0.00347 0.04774 68 3PX -0.01247 -0.00747 0.01053 -0.00274 0.03004 69 3PY -0.12791 0.06781 -0.38253 -0.00735 0.03409 70 3PZ -0.15832 0.14193 -0.49616 -0.01160 -0.00839 71 9 H 1S -0.50989 0.17974 -0.14664 0.33995 -0.09861 72 2S -0.33179 0.17039 -0.14229 0.27865 -0.06243 73 3PX -0.59394 0.21512 -0.19253 0.41504 -0.05601 74 3PY -0.41024 0.16473 -0.12366 0.27173 -0.03269 75 3PZ 0.00839 -0.01749 -0.01569 0.01878 -0.02159 76 10 C 1S 0.01864 0.00334 -0.01435 0.00012 0.01606 77 2S 0.08830 0.08918 -0.01857 0.00064 0.09987 78 2PX -0.14310 0.07528 0.33316 -0.00168 -0.00994 79 2PY 0.04716 0.14221 0.31701 -0.00475 0.03684 80 2PZ 0.00208 0.00244 -0.00443 -0.42487 -0.00026 81 3S -0.52450 -0.29318 0.25460 -0.00333 -0.19935 82 3PX -0.24372 -0.10777 0.39098 -0.00296 -0.32042 83 3PY 0.22742 0.11166 0.24139 -0.00363 -0.11921 84 3PZ -0.00110 0.00073 -0.00360 -0.32887 0.00157 85 4XX 0.02381 -0.17343 -0.51497 0.00222 -0.07584 86 4YY 0.02232 -0.03113 0.02167 -0.00957 0.04650 87 4ZZ 0.08718 0.17409 0.37847 0.00794 0.04698 88 4XY 0.19869 -0.09631 -0.44897 0.00251 0.06186 89 4XZ -0.00155 0.00084 0.00397 0.01859 -0.00048 90 4YZ 0.00396 0.00731 0.00113 -0.64171 0.00009 91 11 H 1S 0.00727 -0.06112 -0.20376 0.34042 0.02845 92 2S -0.05254 -0.03057 -0.17370 0.29671 0.00894 93 3PX -0.00666 0.00595 0.00687 -0.02366 0.03288 94 3PY 0.03729 0.09812 0.13640 -0.28506 0.02411 95 3PZ 0.05718 0.08277 0.21989 -0.40836 0.01173 96 12 H 1S 0.01114 -0.05534 -0.20640 -0.33845 0.02859 97 2S -0.05107 -0.02736 -0.17626 -0.29506 0.00968 98 3PX -0.00656 0.00580 0.00721 0.02368 0.03289 99 3PY 0.03326 0.09206 0.13486 0.27744 0.02376 100 3PZ -0.05326 -0.07746 -0.22530 -0.41126 -0.01198 101 13 H 1S -0.07636 0.16223 0.44697 -0.00200 -0.02978 102 2S -0.00444 0.06128 0.41143 -0.00200 -0.12834 103 3PX -0.14540 0.19310 0.55672 -0.00253 0.00761 104 3PY -0.08097 0.07174 0.37489 -0.00179 -0.02900 105 3PZ 0.00088 -0.00058 -0.00332 0.00950 0.00019 106 14 C 1S -0.02838 -0.00768 -0.00907 0.00001 -0.01570 107 2S 0.17368 0.49935 0.09114 0.00182 0.27313 108 2PX -0.10837 0.13833 0.02147 0.00051 -0.10070 109 2PY -0.05606 0.09380 0.06869 0.00242 0.04278 110 2PZ 0.00559 0.00357 0.00121 0.37240 -0.00060 111 3S -0.09139 -1.02579 0.08878 -0.00599 -1.93868 112 3PX -0.26087 0.07641 0.13269 -0.00113 -0.70411 113 3PY 0.04646 0.58429 0.04311 0.00566 0.96133 114 3PZ 0.00509 0.00136 0.00140 0.44578 -0.00927 115 4XX -0.03204 -0.28731 -0.19439 0.00006 -0.20005 116 4YY -0.16100 -0.04037 0.05741 0.00674 0.00050 117 4ZZ -0.11595 0.26294 0.12289 -0.00712 -0.17852 118 4XY 0.15293 -0.28127 -0.01444 -0.00122 -0.02448 119 4XZ -0.00221 0.00126 0.00010 -0.00564 0.00032 120 4YZ 0.00804 0.00850 0.00319 0.61109 -0.00269 121 15 H 1S 0.03351 -0.10176 -0.06355 0.33041 0.12056 122 2S 0.04525 -0.09046 -0.08720 0.33172 0.01218 123 3PX -0.00337 0.02032 -0.01963 0.02950 0.03072 124 3PY -0.02609 0.16237 0.06571 -0.27120 -0.14340 125 3PZ 0.05236 -0.21940 -0.10836 0.38031 -0.03511 126 16 H 1S 0.02437 -0.10929 -0.06634 -0.33033 0.12245 127 2S 0.03832 -0.09721 -0.08993 -0.33126 0.01389 128 3PX -0.00319 0.02033 -0.01996 -0.02909 0.03057 129 3PY -0.01961 0.17134 0.06961 0.27708 -0.14372 130 3PZ -0.04182 0.22518 0.11072 0.37688 0.03605 131 17 O 1S -0.06602 -0.20821 0.00116 -0.00140 -0.47507 132 2S -0.09070 0.02934 0.01582 -0.00017 -0.40871 133 2PX 0.15850 0.36974 0.00296 0.00217 -0.10938 134 2PY 0.07506 0.15662 0.03581 0.00079 -0.28127 135 2PZ -0.00098 -0.00242 -0.00028 0.01892 0.00317 136 3S 1.05161 2.68092 -0.01526 0.01762 5.04785 137 3PX 0.00988 0.70836 0.11094 0.00334 -1.36139 138 3PY 0.27204 0.63167 -0.00270 0.00318 0.56427 139 3PZ -0.00361 -0.00883 -0.00054 -0.08118 -0.00245 140 4XX 0.17200 -0.00612 -0.01088 -0.00027 -1.90899 141 4YY -0.21650 -0.54748 0.07254 -0.00486 -1.52928 142 4ZZ -0.33852 -0.93187 -0.00298 -0.00568 -1.57697 143 4XY 0.15406 0.77120 0.05623 0.00351 -0.56087 144 4XZ -0.00411 -0.01137 -0.00101 -0.06203 0.00682 145 4YZ -0.00195 -0.00645 -0.00103 -0.02289 0.00096 146 18 H 1S -0.39169 -1.18360 -0.07950 -0.00664 0.77132 147 2S -0.16784 -0.71603 -0.06141 -0.00387 -0.06816 148 3PX 0.32646 0.99821 0.08734 0.00514 -0.58462 149 3PY 0.21078 0.44327 -0.00160 0.00341 -0.47181 150 3PZ -0.00222 -0.00659 0.00003 0.04824 0.00614 146 147 148 149 150 V V V V V Eigenvalues -- 4.00493 4.32691 4.33578 4.34324 4.34541 1 1 N 1S -0.47654 -0.26116 -0.05404 0.00059 0.00845 2 2S 0.22869 0.39654 0.14121 -0.00245 0.01465 3 2PX -0.01020 0.01039 -0.01793 0.00001 0.00776 4 2PY -0.00938 -0.00957 -0.00219 0.00074 -0.01725 5 2PZ 0.00001 0.00007 0.00023 0.01860 0.00076 6 3S 5.09160 2.99778 0.50580 -0.00475 -0.11843 7 3PX 0.13503 0.04001 0.06939 0.00152 -0.09379 8 3PY 0.09626 0.11334 -0.03582 -0.00415 0.09697 9 3PZ -0.00062 -0.00084 -0.00107 -0.13123 -0.00487 10 4XX -1.44330 -0.95227 -0.17131 -0.00281 0.17346 11 4YY -1.41301 -0.93382 -0.23030 0.00550 0.02413 12 4ZZ -1.41495 -0.92048 -0.25824 0.00562 -0.13798 13 4XY 0.05107 -0.03208 0.17816 0.00024 -0.08120 14 4XZ -0.00035 0.00004 -0.00129 0.00980 0.00094 15 4YZ 0.00007 0.00016 0.00233 0.19861 0.00481 16 2 C 1S -0.10086 0.15824 0.13417 -0.37360 0.23943 17 2S 0.71668 -1.10574 -0.73413 1.83338 -1.17052 18 2PX 0.00724 -0.01257 0.05743 -0.00187 -0.01746 19 2PY 0.01793 -0.02955 0.00762 0.03523 0.03950 20 2PZ 0.02515 -0.02033 -0.02415 -0.01069 -0.03497 21 3S -0.70607 -0.95728 -0.75663 1.94909 -1.22868 22 3PX -0.03250 0.10175 -0.34544 0.01082 0.09211 23 3PY -0.23427 -0.04263 -0.10740 0.00804 -0.35794 24 3PZ -0.26674 -0.08983 -0.01185 0.33815 0.02280 25 4XX -0.53392 0.73448 0.54718 -1.60260 0.95931 26 4YY -0.44350 0.73212 0.56169 -1.51863 0.93891 27 4ZZ -0.33788 0.75347 0.57780 -1.40173 0.99716 28 4XY 0.00172 0.03122 -0.09577 0.00671 0.03473 29 4XZ 0.00350 0.00823 -0.02236 0.00408 0.00731 30 4YZ 0.15524 0.03934 -0.03028 0.06102 -0.11206 31 3 H 1S 0.15724 -0.06977 -0.05992 0.16517 -0.10468 32 2S -0.00764 0.07852 0.24536 -0.32366 0.05050 33 3PX -0.09227 0.07074 0.10969 -0.21626 0.12667 34 3PY 0.03638 -0.08428 -0.03578 0.15413 -0.04972 35 3PZ -0.03649 -0.01352 -0.01332 -0.04917 0.00266 36 4 H 1S 0.14720 -0.07881 -0.06389 0.16065 -0.11028 37 2S 0.00480 0.19463 -0.04249 -0.31327 0.13719 38 3PX 0.09192 -0.09728 -0.03237 0.21586 -0.16171 39 3PY 0.04814 -0.07060 -0.03731 0.14782 -0.04589 40 3PZ -0.02190 -0.00739 0.00730 -0.05312 0.00392 41 5 H 1S 0.15092 -0.08013 -0.05705 0.16145 -0.09609 42 2S 0.04712 0.15173 0.14544 -0.18489 0.30419 43 3PX 0.01052 -0.01190 0.04925 -0.00044 -0.01369 44 3PY -0.07597 0.04697 0.06514 -0.16149 0.13896 45 3PZ 0.07369 -0.08701 -0.07815 0.16304 -0.14170 46 6 C 1S -0.10065 0.15845 0.14386 0.35386 0.26270 47 2S 0.71505 -1.10704 -0.78127 -1.73434 -1.28425 48 2PX 0.00728 -0.01257 0.05757 0.00156 -0.01724 49 2PY 0.01740 -0.02921 0.00702 -0.03796 0.03780 50 2PZ -0.02526 0.02077 0.02377 -0.01298 0.03353 51 3S -0.70645 -0.95778 -0.80831 -1.84627 -1.35063 52 3PX -0.03152 0.10213 -0.34608 -0.00785 0.09090 53 3PY -0.22994 -0.04113 -0.10767 0.02273 -0.35764 54 3PZ 0.27019 0.09065 0.02265 0.33821 0.00490 55 4XX -0.53295 0.73560 0.58881 1.52314 1.05932 56 4YY -0.44669 0.73198 0.60162 1.44142 1.03662 57 4ZZ -0.33270 0.75525 0.61303 1.31758 1.08083 58 4XY 0.00133 0.03132 -0.09565 -0.00625 0.03419 59 4XZ -0.00350 -0.00889 0.02400 0.00388 -0.00757 60 4YZ -0.15311 -0.03882 0.03220 0.05085 0.11669 61 7 H 1S 0.15682 -0.06996 -0.06414 -0.15660 -0.11486 62 2S -0.00802 0.07850 0.25397 0.31364 0.07121 63 3PX -0.09209 0.07087 0.11530 0.20492 0.14017 64 3PY 0.03643 -0.08414 -0.03962 -0.15012 -0.05944 65 3PZ 0.03631 0.01492 0.01269 -0.04706 -0.00498 66 8 H 1S 0.15070 -0.08026 -0.06122 -0.15330 -0.10611 67 2S 0.04732 0.15169 0.15056 0.16125 0.31507 68 3PX 0.01044 -0.01188 0.04926 0.00003 -0.01359 69 3PY -0.07720 0.04845 0.07058 0.15296 0.15138 70 3PZ -0.07212 0.08637 0.08121 0.14902 0.14937 71 9 H 1S 0.14721 -0.07905 -0.06800 -0.15162 -0.12029 72 2S 0.00542 0.19489 -0.03446 0.30461 0.15684 73 3PX 0.09190 -0.09751 -0.03787 -0.20418 -0.17509 74 3PY 0.04857 -0.07066 -0.04134 -0.14449 -0.05537 75 3PZ 0.02115 0.00848 -0.00800 -0.05017 -0.00643 76 10 C 1S -0.11540 0.12535 0.30878 0.00727 -0.35619 77 2S 0.79810 -0.89457 -1.60568 -0.03363 1.71928 78 2PX 0.04529 -0.03582 0.02117 -0.00118 0.02676 79 2PY -0.02622 0.01175 0.04695 -0.00191 0.02419 80 2PZ 0.00011 -0.00012 -0.00127 -0.06402 -0.00221 81 3S -0.67234 -0.91980 -1.61285 -0.03835 1.88570 82 3PX -0.32880 -0.07644 -0.33201 0.00014 0.13672 83 3PY 0.16142 0.11060 -0.09874 0.01421 -0.31049 84 3PZ -0.00154 -0.00086 0.00565 0.35463 0.01359 85 4XX -0.41840 0.63082 1.17250 0.03031 -1.43558 86 4YY -0.46110 0.59822 1.29263 0.02629 -1.41242 87 4ZZ -0.60684 0.54846 1.35730 0.02973 -1.44692 88 4XY -0.19611 -0.03515 0.00597 0.00401 -0.11884 89 4XZ 0.00159 0.00018 0.00005 0.02109 0.00176 90 4YZ -0.00145 -0.00042 -0.00081 -0.10826 -0.00373 91 11 H 1S 0.16860 -0.04574 -0.13605 -0.00684 0.14521 92 2S 0.01478 0.10541 0.29382 -0.13218 -0.21776 93 3PX -0.01718 -0.01465 0.04694 0.01046 -0.02621 94 3PY -0.05100 0.04785 0.14275 -0.00188 -0.09880 95 3PZ -0.10000 0.06208 0.17149 -0.04222 -0.20803 96 12 H 1S 0.16844 -0.04573 -0.13595 0.00111 0.14545 97 2S 0.01439 0.10539 0.29769 0.13775 -0.20941 98 3PX -0.01738 -0.01483 0.04667 -0.01006 -0.02678 99 3PY -0.04903 0.04683 0.13982 0.00362 -0.09517 100 3PZ 0.10072 -0.06287 -0.17510 -0.05088 0.20671 101 13 H 1S 0.16001 -0.05617 -0.13874 -0.00308 0.15072 102 2S -0.01895 0.15308 0.10112 0.00892 -0.32261 103 3PX 0.08827 -0.08091 -0.13349 -0.00467 0.19943 104 3PY 0.08744 -0.03981 -0.10986 -0.00485 0.18221 105 3PZ -0.00071 0.00034 0.00020 -0.05252 -0.00319 106 14 C 1S -0.13428 0.30817 -0.35607 0.00851 -0.11980 107 2S 0.91782 -1.75582 1.61133 -0.03818 0.52769 108 2PX -0.02111 -0.00884 0.02778 -0.00004 -0.01022 109 2PY -0.02323 0.03996 -0.01519 -0.00134 0.03386 110 2PZ 0.00013 -0.00026 -0.00075 -0.05799 -0.00216 111 3S -1.19330 -2.19856 1.82664 -0.04807 0.81848 112 3PX 0.14880 0.17536 -0.43041 -0.00007 0.17604 113 3PY 0.39391 0.30977 -0.12057 0.01703 -0.41636 114 3PZ -0.00282 -0.00273 0.00706 0.41259 0.01670 115 4XX -0.47997 1.27646 -1.26971 0.03231 -0.48967 116 4YY -0.51945 1.34158 -1.41658 0.03223 -0.45686 117 4ZZ -0.74651 1.32516 -1.51004 0.03504 -0.43875 118 4XY 0.12890 0.00749 0.09373 -0.00366 0.07249 119 4XZ -0.00091 -0.00016 -0.00102 -0.02696 -0.00147 120 4YZ -0.00207 -0.00042 -0.00175 -0.07744 -0.00237 121 15 H 1S 0.21362 -0.11059 0.14968 0.02243 0.04609 122 2S 0.02882 0.27925 -0.26341 0.15916 -0.02844 123 3PX 0.04966 0.00128 0.05611 0.00931 -0.01891 124 3PY -0.09416 0.09209 -0.12625 -0.00475 0.01192 125 3PZ 0.11252 -0.17838 0.22022 -0.03901 0.07739 126 16 H 1S 0.21382 -0.11024 0.14878 -0.02954 0.04433 127 2S 0.02848 0.27957 -0.26819 -0.15005 -0.03863 128 3PX 0.04979 0.00137 0.05592 -0.00971 -0.01960 129 3PY -0.09560 0.09446 -0.12909 0.00695 0.01112 130 3PZ -0.11131 0.17691 -0.21927 -0.02821 -0.07973 131 17 O 1S -0.12102 -0.09272 0.01349 -0.00080 0.02934 132 2S -0.09109 -0.05837 -0.03630 -0.00085 0.05023 133 2PX -0.12144 0.00240 -0.03665 0.00074 -0.00215 134 2PY -0.07741 -0.09887 0.04036 -0.00197 0.05146 135 2PZ 0.00106 0.00100 -0.00032 -0.00120 -0.00042 136 3S 1.28472 1.14021 -0.24392 0.02000 -0.62648 137 3PX -0.36539 -0.20364 -0.08036 0.00223 -0.00761 138 3PY 0.22227 0.03364 0.11859 0.00174 -0.12128 139 3PZ -0.00140 0.00010 -0.00175 -0.06160 -0.00103 140 4XX -0.60961 -0.53063 0.14292 -0.00482 0.13967 141 4YY -0.32495 -0.38990 0.14801 -0.00559 0.12483 142 4ZZ -0.32268 -0.23111 0.00264 -0.00048 0.06556 143 4XY -0.30794 0.01248 -0.18616 0.00500 -0.07001 144 4XZ 0.00319 0.00048 0.00114 -0.01920 0.00003 145 4YZ 0.00034 0.00171 -0.00200 -0.05333 -0.00217 146 18 H 1S 0.31155 0.17825 0.01639 -0.00302 0.05689 147 2S -0.06639 -0.00891 0.02937 -0.00049 0.01075 148 3PX -0.20313 -0.16135 0.01849 0.00005 0.01077 149 3PY -0.20592 -0.08624 -0.02387 0.00116 -0.00547 150 3PZ 0.00295 0.00138 0.00056 0.02181 0.00077 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06035 2 2S -0.11983 0.40182 3 2PX -0.00136 0.00205 0.53079 4 2PY 0.00064 -0.00238 -0.00009 0.52861 5 2PZ -0.00001 0.00002 -0.00002 0.00001 0.53403 6 3S -0.23244 0.51008 0.01602 0.00377 -0.00001 7 3PX -0.00172 0.00315 0.30583 0.00308 -0.00006 8 3PY -0.00259 0.00369 0.00676 0.31247 -0.00001 9 3PZ 0.00002 -0.00004 -0.00014 -0.00003 0.31541 10 4XX -0.01369 -0.00689 0.00219 0.01298 -0.00010 11 4YY -0.01350 -0.00732 -0.00182 0.00128 -0.00022 12 4ZZ -0.01348 -0.00726 -0.00039 -0.01432 0.00032 13 4XY -0.00005 0.00014 0.01660 -0.00112 0.00000 14 4XZ 0.00000 0.00000 -0.00013 0.00000 -0.00044 15 4YZ 0.00000 0.00000 0.00001 -0.00026 -0.01533 16 2 C 1S 0.00675 -0.00961 0.00080 0.03202 0.04590 17 2S -0.01120 0.01531 -0.00068 -0.06524 -0.09322 18 2PX -0.00223 0.00372 0.00551 -0.00098 -0.00564 19 2PY -0.02985 0.06639 -0.00533 -0.11521 -0.16223 20 2PZ -0.04222 0.09287 -0.00589 -0.16114 -0.22379 21 3S 0.02117 -0.05396 -0.00003 -0.02317 -0.04178 22 3PX -0.00051 0.00050 -0.01573 0.00210 -0.00129 23 3PY -0.00019 0.00122 -0.00620 -0.04978 -0.04173 24 3PZ -0.00158 0.00362 -0.00378 -0.04058 -0.07202 25 4XX 0.00314 -0.00656 0.00068 0.01022 0.01066 26 4YY -0.00062 0.00193 -0.00015 0.00893 -0.00471 27 4ZZ -0.00411 0.00981 -0.00052 -0.01614 -0.00108 28 4XY -0.00009 0.00022 0.01026 -0.00050 -0.00053 29 4XZ -0.00014 0.00029 0.00969 -0.00058 -0.00041 30 4YZ -0.00594 0.01339 -0.00061 -0.00753 -0.02052 31 3 H 1S 0.00679 -0.01883 -0.01788 0.03100 0.02092 32 2S 0.00616 -0.01452 -0.03617 0.03717 0.02732 33 3PX 0.00006 0.00022 -0.00036 -0.00054 -0.00011 34 3PY -0.00034 0.00041 -0.00062 -0.00172 -0.00195 35 3PZ -0.00044 0.00081 -0.00062 -0.00207 -0.00315 36 4 H 1S 0.00790 -0.02016 0.02064 0.02879 0.02079 37 2S 0.00597 -0.01389 0.03268 0.04196 0.02832 38 3PX -0.00003 -0.00024 -0.00008 0.00021 -0.00008 39 3PY -0.00037 0.00050 0.00022 -0.00160 -0.00203 40 3PZ -0.00053 0.00098 0.00009 -0.00196 -0.00324 41 5 H 1S 0.00761 -0.01955 0.00022 0.00067 0.04333 42 2S 0.00533 -0.01266 0.00052 -0.00237 0.06484 43 3PX -0.00005 0.00008 -0.00019 -0.00003 -0.00011 44 3PY -0.00037 0.00091 -0.00004 -0.00185 -0.00218 45 3PZ -0.00054 0.00070 0.00000 -0.00225 -0.00273 46 6 C 1S 0.00674 -0.00960 0.00079 0.03128 -0.04638 47 2S -0.01118 0.01527 -0.00070 -0.06374 0.09418 48 2PX -0.00219 0.00364 0.00547 -0.00079 0.00549 49 2PY -0.02918 0.06490 -0.00519 -0.11014 0.16042 50 2PZ 0.04269 -0.09391 0.00595 0.15938 -0.22891 51 3S 0.02118 -0.05398 0.00001 -0.02246 0.04209 52 3PX -0.00051 0.00049 -0.01571 0.00216 0.00120 53 3PY -0.00018 0.00119 -0.00606 -0.04846 0.04137 54 3PZ 0.00159 -0.00365 0.00387 0.04022 -0.07333 55 4XX 0.00314 -0.00656 0.00067 0.01006 -0.01082 56 4YY -0.00046 0.00157 -0.00013 0.00918 0.00400 57 4ZZ -0.00427 0.01018 -0.00053 -0.01632 0.00191 58 4XY -0.00008 0.00021 0.01011 -0.00047 0.00052 59 4XZ 0.00014 -0.00029 -0.00985 0.00057 -0.00042 60 4YZ 0.00588 -0.01324 0.00059 0.00675 -0.02068 61 7 H 1S 0.00680 -0.01885 -0.01791 0.03065 -0.02140 62 2S 0.00616 -0.01452 -0.03618 0.03675 -0.02792 63 3PX 0.00006 0.00022 -0.00036 -0.00053 0.00012 64 3PY -0.00033 0.00040 -0.00061 -0.00166 0.00193 65 3PZ 0.00045 -0.00082 0.00062 0.00205 -0.00321 66 8 H 1S 0.00761 -0.01955 0.00022 -0.00003 -0.04332 67 2S 0.00534 -0.01267 0.00050 -0.00340 -0.06481 68 3PX -0.00004 0.00007 -0.00020 -0.00003 0.00011 69 3PY -0.00036 0.00089 -0.00004 -0.00178 0.00216 70 3PZ 0.00054 -0.00071 0.00000 0.00224 -0.00280 71 9 H 1S 0.00789 -0.02015 0.02065 0.02847 -0.02125 72 2S 0.00596 -0.01387 0.03271 0.04154 -0.02900 73 3PX -0.00003 -0.00024 -0.00008 0.00021 0.00007 74 3PY -0.00037 0.00048 0.00022 -0.00154 0.00200 75 3PZ 0.00053 -0.00099 -0.00009 0.00193 -0.00330 76 10 C 1S 0.00697 -0.01003 0.04519 -0.03549 0.00028 77 2S -0.01168 0.01602 -0.09170 0.07235 -0.00056 78 2PX -0.04112 0.09024 -0.21407 0.16590 -0.00129 79 2PY 0.03134 -0.06888 0.16929 -0.12512 0.00100 80 2PZ -0.00026 0.00058 -0.00139 0.00106 0.00250 81 3S 0.02266 -0.05607 -0.04759 0.03489 -0.00026 82 3PX -0.00094 0.00261 -0.07400 0.04084 -0.00031 83 3PY 0.00062 -0.00169 0.04463 -0.04686 0.00025 84 3PZ -0.00001 0.00003 -0.00037 0.00027 -0.01531 85 4XX -0.00361 0.00865 0.00042 0.01604 -0.00013 86 4YY -0.00097 0.00274 -0.00627 -0.00897 -0.00009 87 4ZZ 0.00310 -0.00642 0.01033 -0.01111 0.00024 88 4XY 0.00607 -0.01368 0.01962 -0.00878 0.00015 89 4XZ -0.00005 0.00011 -0.00016 0.00015 0.00992 90 4YZ 0.00004 -0.00008 0.00015 -0.00011 -0.01127 91 11 H 1S 0.00717 -0.01894 0.02133 -0.03146 -0.02194 92 2S 0.00517 -0.01231 0.02740 -0.04762 -0.03532 93 3PX -0.00049 0.00091 -0.00320 0.00192 -0.00016 94 3PY 0.00042 -0.00056 0.00198 -0.00176 0.00029 95 3PZ 0.00003 0.00026 -0.00019 0.00022 -0.00014 96 12 H 1S 0.00718 -0.01896 0.02133 -0.03109 0.02245 97 2S 0.00517 -0.01232 0.02746 -0.04705 0.03609 98 3PX -0.00049 0.00091 -0.00320 0.00192 0.00013 99 3PY 0.00042 -0.00056 0.00198 -0.00177 -0.00027 100 3PZ -0.00003 -0.00025 0.00016 -0.00019 -0.00013 101 13 H 1S 0.00752 -0.01974 0.04163 -0.00100 -0.00001 102 2S 0.00545 -0.01309 0.06196 0.00264 -0.00004 103 3PX -0.00055 0.00068 -0.00255 0.00230 -0.00002 104 3PY 0.00037 -0.00089 0.00230 -0.00193 0.00001 105 3PZ 0.00000 0.00001 -0.00002 0.00001 -0.00038 106 14 C 1S 0.00661 -0.00976 -0.04941 -0.02946 0.00023 107 2S -0.01199 0.01632 0.10569 0.06432 -0.00051 108 2PX 0.03823 -0.08418 -0.22366 -0.15973 0.00124 109 2PY 0.03318 -0.07203 -0.18125 -0.10838 0.00086 110 2PZ -0.00023 0.00050 0.00129 0.00078 0.00198 111 3S 0.02393 -0.05638 0.05768 0.01500 -0.00014 112 3PX -0.00376 0.00737 -0.05711 -0.04415 0.00036 113 3PY 0.00219 -0.00618 -0.05760 -0.03378 0.00015 114 3PZ -0.00002 0.00005 0.00047 0.00016 -0.01328 115 4XX -0.00497 0.01147 0.00435 0.01746 -0.00013 116 4YY 0.00010 0.00044 0.00143 -0.01074 -0.00005 117 4ZZ 0.00306 -0.00631 -0.01090 -0.00995 0.00021 118 4XY -0.00622 0.01401 0.02374 0.00636 -0.00013 119 4XZ 0.00004 -0.00010 -0.00017 -0.00012 -0.01120 120 4YZ 0.00003 -0.00006 -0.00012 -0.00007 -0.01022 121 15 H 1S 0.00879 -0.02198 -0.02622 -0.03000 0.02080 122 2S 0.00714 -0.01619 -0.04028 -0.04696 0.03578 123 3PX 0.00041 -0.00072 -0.00278 -0.00179 0.00005 124 3PY 0.00047 -0.00063 -0.00245 -0.00174 -0.00030 125 3PZ 0.00007 -0.00041 -0.00021 -0.00040 0.00009 126 16 H 1S 0.00881 -0.02202 -0.02628 -0.03031 -0.02034 127 2S 0.00718 -0.01627 -0.04046 -0.04752 -0.03505 128 3PX 0.00041 -0.00071 -0.00277 -0.00179 -0.00003 129 3PY 0.00046 -0.00063 -0.00245 -0.00173 0.00033 130 3PZ -0.00007 0.00042 0.00025 0.00042 0.00008 131 17 O 1S -0.00379 0.00823 0.01864 0.00111 -0.00001 132 2S 0.00841 -0.01834 -0.03835 -0.00252 0.00003 133 2PX -0.01499 0.03511 0.07205 0.01329 -0.00014 134 2PY -0.01108 0.01785 0.02047 0.02280 -0.00031 135 2PZ 0.00003 -0.00002 0.00003 -0.00020 -0.01458 136 3S 0.01195 -0.02519 -0.09666 -0.00066 0.00000 137 3PX -0.00860 0.02039 0.05787 0.00454 -0.00007 138 3PY -0.00941 0.01658 0.02126 0.02514 -0.00029 139 3PZ 0.00002 -0.00002 0.00003 -0.00018 -0.00949 140 4XX -0.00095 0.00176 0.00968 0.00416 -0.00003 141 4YY -0.00035 0.00043 0.00020 -0.00124 -0.00001 142 4ZZ 0.00014 -0.00003 0.00066 -0.00082 0.00003 143 4XY -0.00078 0.00191 0.00384 0.00032 -0.00001 144 4XZ 0.00001 -0.00002 -0.00005 -0.00001 -0.00045 145 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00155 146 18 H 1S -0.00986 0.02099 0.04586 0.01545 -0.00011 147 2S -0.00581 0.01241 0.04142 0.01255 -0.00010 148 3PX 0.00011 -0.00023 0.00103 0.00008 0.00000 149 3PY 0.00016 -0.00053 -0.00128 -0.00028 0.00000 150 3PZ -0.00001 0.00002 0.00003 0.00000 -0.00066 6 7 8 9 10 6 3S 0.68470 7 3PX 0.01667 0.18005 8 3PY 0.01826 0.00845 0.19210 9 3PZ -0.00019 -0.00015 -0.00001 0.19890 10 4XX -0.00789 0.00108 0.00675 -0.00005 0.00126 11 4YY -0.00959 -0.00111 0.00014 -0.00010 -0.00002 12 4ZZ -0.00968 -0.00022 -0.00744 0.00016 -0.00049 13 4XY -0.00011 0.00801 -0.00073 0.00001 0.00011 14 4XZ 0.00000 -0.00006 0.00001 0.00057 0.00000 15 4YZ 0.00000 0.00001 -0.00012 -0.00714 0.00000 16 2 C 1S 0.00348 -0.00020 0.01188 0.01899 0.00261 17 2S -0.01094 0.00046 -0.02631 -0.04139 -0.00510 18 2PX 0.01825 0.01911 0.00509 -0.01220 -0.00035 19 2PY 0.08246 -0.00295 -0.06204 -0.10048 -0.00520 20 2PZ 0.12702 -0.00521 -0.10336 -0.12986 -0.00377 21 3S -0.09039 0.00293 0.00202 -0.00291 -0.00373 22 3PX 0.00689 -0.00178 0.00368 -0.00436 -0.00006 23 3PY -0.00548 -0.00491 -0.02875 -0.01996 -0.00188 24 3PZ 0.00620 -0.00302 -0.02776 -0.03917 -0.00079 25 4XX -0.00806 0.00023 0.00522 0.00654 0.00058 26 4YY 0.00320 0.00001 0.00521 -0.00328 0.00022 27 4ZZ 0.01316 -0.00033 -0.00957 -0.00114 -0.00054 28 4XY -0.00016 0.00513 -0.00046 0.00008 0.00004 29 4XZ 0.00056 0.00579 -0.00025 -0.00023 0.00002 30 4YZ 0.01782 -0.00036 -0.00470 -0.01190 -0.00028 31 3 H 1S -0.02921 -0.00230 0.02221 0.01541 0.00029 32 2S -0.02562 -0.01719 0.01851 0.01955 0.00115 33 3PX 0.00065 -0.00040 -0.00079 -0.00024 0.00007 34 3PY -0.00024 -0.00016 -0.00088 -0.00083 -0.00011 35 3PZ 0.00079 -0.00040 -0.00160 -0.00175 -0.00003 36 4 H 1S -0.04268 0.00366 0.01607 0.02368 0.00073 37 2S -0.02649 0.01186 0.02103 0.02371 0.00204 38 3PX -0.00116 -0.00011 0.00036 0.00048 -0.00008 39 3PY -0.00018 -0.00015 -0.00081 -0.00082 -0.00008 40 3PZ 0.00134 -0.00007 -0.00137 -0.00191 -0.00001 41 5 H 1S -0.04171 0.00122 0.01079 0.02698 -0.00225 42 2S -0.02357 0.00101 0.00407 0.03410 -0.00134 43 3PX 0.00033 0.00014 0.00010 -0.00030 -0.00001 44 3PY 0.00180 -0.00005 -0.00138 -0.00175 0.00000 45 3PZ -0.00004 0.00005 -0.00079 -0.00147 -0.00020 46 6 C 1S 0.00352 -0.00021 0.01157 -0.01916 0.00261 47 2S -0.01103 0.00045 -0.02564 0.04175 -0.00509 48 2PX 0.01804 0.01908 0.00532 0.01201 -0.00034 49 2PY 0.08047 -0.00285 -0.05882 0.09938 -0.00514 50 2PZ -0.12836 0.00524 0.10228 -0.13311 0.00386 51 3S -0.09037 0.00298 0.00212 0.00283 -0.00373 52 3PX 0.00686 -0.00177 0.00377 0.00428 -0.00006 53 3PY -0.00546 -0.00480 -0.02794 0.01981 -0.00187 54 3PZ -0.00616 0.00309 0.02759 -0.03994 0.00082 55 4XX -0.00806 0.00023 0.00512 -0.00663 0.00058 56 4YY 0.00272 0.00002 0.00538 0.00287 0.00023 57 4ZZ 0.01365 -0.00034 -0.00968 0.00163 -0.00055 58 4XY -0.00017 0.00504 -0.00045 -0.00009 0.00004 59 4XZ -0.00055 -0.00587 0.00025 -0.00022 -0.00002 60 4YZ -0.01763 0.00035 0.00424 -0.01200 0.00026 61 7 H 1S -0.02930 -0.00232 0.02193 -0.01578 0.00030 62 2S -0.02562 -0.01718 0.01820 -0.01986 0.00115 63 3PX 0.00065 -0.00040 -0.00078 0.00025 0.00007 64 3PY -0.00026 -0.00015 -0.00084 0.00081 -0.00011 65 3PZ -0.00079 0.00040 0.00158 -0.00179 0.00003 66 8 H 1S -0.04175 0.00121 0.01037 -0.02714 -0.00226 67 2S -0.02363 0.00099 0.00354 -0.03416 -0.00134 68 3PX 0.00033 0.00014 0.00010 0.00029 -0.00001 69 3PY 0.00180 -0.00005 -0.00134 0.00175 0.00000 70 3PZ 0.00002 -0.00005 0.00079 -0.00151 0.00020 71 9 H 1S -0.04263 0.00367 0.01571 -0.02395 0.00072 72 2S -0.02641 0.01189 0.02070 -0.02406 0.00203 73 3PX -0.00117 -0.00011 0.00035 -0.00048 -0.00008 74 3PY -0.00020 -0.00015 -0.00078 0.00080 -0.00008 75 3PZ -0.00133 0.00008 0.00135 -0.00194 0.00001 76 10 C 1S 0.00149 0.01675 -0.01528 0.00012 -0.00325 77 2S -0.00614 -0.03621 0.03304 -0.00025 0.00564 78 2PX 0.12261 -0.11969 0.10571 -0.00080 -0.00707 79 2PY -0.09100 0.10625 -0.06662 0.00061 -0.01045 80 2PZ 0.00082 -0.00086 0.00063 0.01206 0.00008 81 3S -0.09348 -0.00931 0.00986 -0.00007 0.00616 82 3PX 0.00344 -0.04080 0.02581 -0.00019 -0.00332 83 3PY -0.00293 0.02909 -0.02421 0.00012 -0.00538 84 3PZ 0.00009 -0.00023 0.00015 -0.00720 0.00004 85 4XX 0.01171 -0.00046 0.00934 -0.00008 0.00048 86 4YY 0.00374 -0.00420 -0.00530 -0.00004 -0.00028 87 4ZZ -0.00794 0.00597 -0.00595 0.00013 -0.00066 88 4XY -0.01797 0.01112 -0.00569 0.00009 0.00048 89 4XZ 0.00015 -0.00009 0.00009 0.00610 0.00000 90 4YZ -0.00011 0.00009 -0.00005 -0.00579 0.00000 91 11 H 1S -0.03553 0.02107 -0.01932 -0.00681 -0.00228 92 2S -0.02088 0.01890 -0.02680 -0.01323 -0.00309 93 3PX 0.00118 -0.00181 0.00127 0.00011 -0.00015 94 3PY -0.00021 0.00084 -0.00087 -0.00003 -0.00014 95 3PZ 0.00106 -0.00070 0.00028 -0.00012 0.00002 96 12 H 1S -0.03559 0.02106 -0.01918 0.00713 -0.00227 97 2S -0.02089 0.01893 -0.02657 0.01367 -0.00309 98 3PX 0.00118 -0.00181 0.00127 -0.00013 -0.00015 99 3PY -0.00023 0.00086 -0.00088 0.00005 -0.00014 100 3PZ -0.00105 0.00069 -0.00027 -0.00011 -0.00002 101 13 H 1S -0.03769 0.02470 -0.01080 0.00006 0.00980 102 2S -0.02226 0.03270 -0.00470 0.00000 0.00645 103 3PX 0.00012 -0.00122 0.00090 -0.00001 0.00041 104 3PY -0.00163 0.00173 -0.00130 0.00001 0.00009 105 3PZ 0.00002 -0.00001 0.00001 -0.00010 0.00000 106 14 C 1S 0.00016 -0.01942 -0.01355 0.00009 -0.00320 107 2S 0.00229 0.04566 0.03450 -0.00025 0.00586 108 2PX -0.08007 -0.12211 -0.08043 0.00066 -0.00051 109 2PY -0.12987 -0.11579 -0.07717 0.00083 -0.00722 110 2PZ 0.00082 0.00081 0.00080 0.03159 0.00006 111 3S -0.10167 0.01213 -0.00400 0.00006 0.00561 112 3PX 0.03207 -0.02616 -0.01404 0.00009 -0.00101 113 3PY -0.01493 -0.03544 -0.02150 0.00013 -0.00258 114 3PZ 0.00011 0.00029 0.00015 -0.00250 0.00002 115 4XX 0.02073 0.00432 0.01311 -0.00011 0.00023 116 4YY -0.00176 0.00058 -0.00777 0.00005 -0.00006 117 4ZZ -0.01038 -0.00665 -0.00678 0.00007 -0.00058 118 4XY 0.01772 0.01361 0.00380 -0.00011 -0.00035 119 4XZ -0.00011 -0.00009 -0.00010 -0.00990 0.00000 120 4YZ -0.00010 -0.00007 -0.00001 -0.00136 0.00000 121 15 H 1S -0.05278 -0.02521 -0.02606 -0.01119 -0.00076 122 2S -0.03963 -0.02819 -0.03449 -0.00606 -0.00202 123 3PX -0.00064 -0.00158 -0.00096 0.00047 0.00002 124 3PY -0.00072 -0.00122 -0.00111 0.00030 -0.00012 125 3PZ -0.00178 -0.00074 -0.00065 -0.00011 0.00003 126 16 H 1S -0.05299 -0.02527 -0.02589 0.01163 -0.00074 127 2S -0.03995 -0.02834 -0.03444 0.00664 -0.00200 128 3PX -0.00063 -0.00158 -0.00096 -0.00046 0.00002 129 3PY -0.00069 -0.00121 -0.00111 -0.00028 -0.00012 130 3PZ 0.00179 0.00076 0.00066 -0.00012 -0.00003 131 17 O 1S 0.01850 0.01098 0.00501 -0.00002 -0.00179 132 2S -0.03258 -0.02208 -0.00696 0.00001 0.00351 133 2PX 0.07631 0.05166 0.02608 -0.00037 -0.00811 134 2PY 0.12936 0.03288 0.06893 -0.00130 0.00188 135 2PZ -0.00044 -0.00002 -0.00108 -0.09319 -0.00004 136 3S -0.07786 -0.06137 -0.02522 0.00011 0.00221 137 3PX 0.04246 0.03774 0.01265 -0.00024 -0.00390 138 3PY 0.08914 0.02623 0.05030 -0.00097 0.00085 139 3PZ -0.00020 0.00002 -0.00077 -0.06960 -0.00003 140 4XX 0.00188 0.00537 0.00221 -0.00002 0.00027 141 4YY 0.00707 0.00118 0.00287 -0.00008 0.00003 142 4ZZ -0.00063 0.00021 -0.00072 0.00007 -0.00007 143 4XY 0.00435 0.00304 0.00117 -0.00002 -0.00045 144 4XZ -0.00005 -0.00003 -0.00002 -0.00047 0.00000 145 4YZ -0.00007 -0.00001 -0.00006 -0.00381 0.00000 146 18 H 1S 0.06851 0.03731 0.03137 -0.00017 -0.00247 147 2S 0.03534 0.02888 0.01765 -0.00009 -0.00128 148 3PX -0.00381 -0.00030 -0.00178 0.00000 0.00004 149 3PY 0.00022 -0.00070 0.00028 -0.00003 0.00016 150 3PZ 0.00004 0.00002 -0.00001 -0.00313 0.00000 11 12 13 14 15 11 4YY 0.00110 12 4ZZ -0.00027 0.00155 13 4XY -0.00010 0.00001 0.00139 14 4XZ 0.00000 0.00000 0.00000 0.00092 15 4YZ 0.00001 0.00000 0.00000 0.00000 0.00133 16 2 C 1S -0.00046 -0.00371 -0.00008 -0.00010 -0.00539 17 2S 0.00047 0.00648 0.00014 0.00011 0.00977 18 2PX -0.00024 -0.00002 -0.01010 -0.01039 0.00040 19 2PY -0.00975 0.01122 0.00025 0.00047 -0.00043 20 2PZ 0.00372 -0.00522 0.00031 0.00031 0.00885 21 3S 0.00124 0.00738 -0.00041 0.00029 0.01050 22 3PX 0.00000 -0.00017 -0.00503 -0.00535 0.00025 23 3PY -0.00420 0.00608 0.00026 0.00072 -0.00027 24 3PZ 0.00270 -0.00222 0.00004 0.00029 0.00370 25 4XX 0.00042 -0.00068 0.00002 0.00000 -0.00020 26 4YY -0.00014 -0.00024 -0.00005 0.00000 -0.00013 27 4ZZ -0.00042 0.00039 0.00001 0.00001 -0.00032 28 4XY -0.00002 0.00000 0.00082 0.00032 0.00002 29 4XZ -0.00005 0.00002 0.00016 -0.00010 0.00001 30 4YZ -0.00007 -0.00038 -0.00001 0.00003 0.00070 31 3 H 1S 0.00363 -0.00206 -0.00587 -0.00502 0.00380 32 2S 0.00265 -0.00257 -0.00476 -0.00261 0.00103 33 3PX -0.00016 0.00002 0.00005 0.00008 -0.00027 34 3PY -0.00002 0.00018 -0.00018 -0.00016 0.00018 35 3PZ 0.00011 -0.00012 -0.00006 0.00001 0.00013 36 4 H 1S 0.00369 -0.00208 0.00599 0.00506 0.00360 37 2S 0.00243 -0.00316 0.00526 0.00329 0.00090 38 3PX 0.00018 -0.00001 0.00005 0.00007 0.00028 39 3PY -0.00005 0.00016 0.00020 0.00019 0.00016 40 3PZ 0.00009 -0.00014 0.00006 0.00000 0.00013 41 5 H 1S -0.00503 0.00942 0.00002 0.00004 -0.00202 42 2S -0.00338 0.00580 -0.00002 -0.00015 -0.00433 43 3PX -0.00001 0.00000 -0.00017 -0.00020 0.00001 44 3PY -0.00001 -0.00009 0.00000 0.00000 -0.00012 45 3PZ -0.00019 0.00042 0.00001 0.00000 0.00013 46 6 C 1S -0.00031 -0.00386 -0.00007 0.00010 0.00533 47 2S 0.00020 0.00675 0.00013 -0.00011 -0.00966 48 2PX -0.00025 -0.00001 -0.00993 0.01054 -0.00039 49 2PY -0.00979 0.01128 0.00024 -0.00046 0.00096 50 2PZ -0.00332 0.00480 -0.00030 0.00032 0.00900 51 3S 0.00096 0.00767 -0.00042 -0.00028 -0.01038 52 3PX 0.00000 -0.00017 -0.00494 0.00543 -0.00025 53 3PY -0.00423 0.00610 0.00025 -0.00071 0.00052 54 3PZ -0.00253 0.00202 -0.00003 0.00029 0.00378 55 4XX 0.00043 -0.00069 0.00002 0.00000 0.00018 56 4YY -0.00014 -0.00023 -0.00004 0.00001 0.00014 57 4ZZ -0.00041 0.00037 0.00002 -0.00001 0.00032 58 4XY -0.00002 0.00000 0.00081 -0.00033 -0.00002 59 4XZ 0.00005 -0.00002 -0.00017 -0.00009 0.00001 60 4YZ 0.00008 0.00037 0.00001 0.00002 0.00071 61 7 H 1S 0.00353 -0.00195 -0.00580 0.00511 -0.00391 62 2S 0.00262 -0.00255 -0.00471 0.00268 -0.00112 63 3PX -0.00016 0.00001 0.00005 -0.00008 0.00027 64 3PY -0.00003 0.00018 -0.00018 0.00017 -0.00018 65 3PZ -0.00011 0.00011 0.00006 0.00000 0.00014 66 8 H 1S -0.00498 0.00936 0.00002 -0.00004 0.00228 67 2S -0.00326 0.00568 -0.00002 0.00015 0.00449 68 3PX -0.00001 0.00000 -0.00017 0.00021 -0.00001 69 3PY 0.00000 -0.00010 0.00000 0.00000 0.00012 70 3PZ 0.00019 -0.00043 -0.00001 0.00000 0.00012 71 9 H 1S 0.00359 -0.00198 0.00591 -0.00515 -0.00371 72 2S 0.00241 -0.00313 0.00521 -0.00337 -0.00100 73 3PX 0.00018 0.00000 0.00005 -0.00007 -0.00028 74 3PY -0.00005 0.00017 0.00020 -0.00020 -0.00015 75 3PZ -0.00009 0.00013 -0.00007 0.00001 0.00013 76 10 C 1S -0.00111 0.00286 0.00552 -0.00004 0.00004 77 2S 0.00171 -0.00562 -0.01008 0.00008 -0.00007 78 2PX 0.00602 -0.00444 -0.00874 0.00007 -0.00010 79 2PY 0.00880 0.00563 0.00129 -0.00009 0.00005 80 2PZ 0.00007 -0.00018 -0.00009 -0.00968 0.00992 81 3S 0.00327 -0.00441 -0.01045 0.00008 -0.00007 82 3PX 0.00389 -0.00095 -0.00366 0.00003 -0.00005 83 3PY 0.00408 0.00153 0.00006 -0.00004 0.00001 84 3PZ 0.00003 -0.00008 -0.00004 -0.00520 0.00470 85 4XX -0.00037 -0.00061 0.00032 0.00000 0.00000 86 4YY -0.00015 0.00024 0.00007 0.00000 0.00002 87 4ZZ 0.00032 0.00064 0.00029 0.00000 -0.00001 88 4XY -0.00004 0.00032 0.00068 -0.00001 0.00000 89 4XZ 0.00000 0.00000 -0.00001 -0.00011 -0.00012 90 4YZ 0.00002 -0.00001 0.00000 -0.00026 0.00082 91 11 H 1S 0.00381 0.00052 -0.00327 -0.00463 0.00583 92 2S 0.00198 0.00216 -0.00046 -0.00268 0.00515 93 3PX 0.00012 -0.00002 -0.00013 0.00000 0.00006 94 3PY 0.00002 0.00010 0.00019 0.00018 -0.00019 95 3PZ -0.00020 0.00008 0.00025 0.00006 -0.00004 96 12 H 1S 0.00365 0.00068 -0.00320 0.00469 -0.00589 97 2S 0.00183 0.00230 -0.00042 0.00269 -0.00515 98 3PX 0.00012 -0.00002 -0.00013 0.00000 -0.00007 99 3PY 0.00003 0.00010 0.00018 -0.00018 0.00019 100 3PZ 0.00020 -0.00008 -0.00025 0.00006 -0.00005 101 13 H 1S -0.00532 -0.00223 0.00132 -0.00001 0.00003 102 2S -0.00368 -0.00154 0.00367 -0.00003 0.00002 103 3PX -0.00015 -0.00021 -0.00017 0.00000 0.00000 104 3PY -0.00001 0.00002 -0.00011 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 -0.00019 0.00017 106 14 C 1S -0.00075 0.00241 -0.00557 0.00004 0.00003 107 2S 0.00101 -0.00531 0.01077 -0.00008 -0.00005 108 2PX -0.00143 0.00537 -0.00837 0.00006 0.00006 109 2PY 0.00724 0.00496 -0.00111 0.00009 0.00005 110 2PZ 0.00007 -0.00016 0.00009 0.01058 0.00944 111 3S 0.00261 -0.00329 0.01119 -0.00008 -0.00005 112 3PX -0.00187 0.00164 -0.00340 0.00002 0.00003 113 3PY 0.00288 0.00048 -0.00059 0.00004 0.00001 114 3PZ 0.00003 -0.00005 0.00004 0.00441 0.00367 115 4XX -0.00036 -0.00067 -0.00022 0.00000 0.00000 116 4YY -0.00019 0.00029 -0.00020 0.00001 0.00001 117 4ZZ 0.00030 0.00062 -0.00028 0.00000 -0.00001 118 4XY -0.00012 -0.00028 0.00081 -0.00001 0.00000 119 4XZ 0.00000 0.00000 -0.00001 -0.00017 0.00010 120 4YZ 0.00002 -0.00001 0.00000 0.00041 0.00086 121 15 H 1S 0.00269 0.00064 0.00322 -0.00528 -0.00572 122 2S 0.00133 0.00233 0.00010 -0.00388 -0.00554 123 3PX -0.00003 0.00003 -0.00009 0.00001 0.00007 124 3PY 0.00002 0.00009 -0.00019 0.00019 0.00018 125 3PZ 0.00015 -0.00007 0.00026 -0.00007 -0.00006 126 16 H 1S 0.00284 0.00049 0.00330 0.00523 0.00568 127 2S 0.00148 0.00219 0.00015 0.00388 0.00556 128 3PX -0.00003 0.00003 -0.00009 -0.00001 -0.00006 129 3PY 0.00001 0.00010 -0.00019 -0.00018 -0.00018 130 3PZ -0.00015 0.00007 -0.00026 -0.00007 -0.00005 131 17 O 1S -0.00013 0.00019 0.00073 0.00000 0.00000 132 2S -0.00032 -0.00047 -0.00134 0.00001 0.00000 133 2PX 0.00329 0.00171 0.00287 -0.00002 -0.00001 134 2PY -0.00378 -0.00207 0.00091 -0.00001 0.00000 135 2PZ 0.00001 0.00003 -0.00001 -0.00101 -0.00145 136 3S 0.00218 -0.00026 -0.00407 0.00002 -0.00002 137 3PX 0.00105 0.00109 0.00255 -0.00002 0.00000 138 3PY -0.00219 -0.00155 0.00052 -0.00001 -0.00001 139 3PZ -0.00001 0.00003 -0.00001 -0.00162 -0.00181 140 4XX -0.00014 -0.00017 0.00037 0.00000 0.00000 141 4YY -0.00022 -0.00001 0.00019 0.00000 0.00000 142 4ZZ -0.00008 0.00013 0.00003 0.00000 0.00000 143 4XY 0.00011 0.00014 -0.00005 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 -0.00021 -0.00009 145 4YZ 0.00000 0.00000 0.00000 0.00007 0.00013 146 18 H 1S 0.00047 -0.00008 0.00157 -0.00001 0.00000 147 2S 0.00034 -0.00032 0.00124 0.00000 0.00000 148 3PX 0.00001 0.00001 0.00003 0.00000 0.00000 149 3PY -0.00014 -0.00004 -0.00005 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00004 16 17 18 19 20 16 2 C 1S 2.05253 17 2S -0.05904 0.31595 18 2PX -0.00093 0.00254 0.44361 19 2PY 0.01152 -0.01958 -0.00791 0.39190 20 2PZ 0.01427 -0.02372 -0.00383 -0.06593 0.34315 21 3S -0.17674 0.28500 0.00505 -0.05291 -0.06260 22 3PX -0.00013 0.00045 0.20410 -0.00691 -0.00137 23 3PY 0.00225 -0.00772 -0.01534 0.16678 -0.05341 24 3PZ 0.00207 -0.00744 -0.00486 -0.05220 0.11971 25 4XX -0.01416 -0.00752 -0.00114 -0.01932 0.00144 26 4YY -0.01404 -0.00793 0.00082 0.00467 -0.00067 27 4ZZ -0.01389 -0.00842 0.00006 0.01802 0.00344 28 4XY 0.00004 -0.00008 -0.02006 0.00065 0.00078 29 4XZ 0.00002 -0.00005 0.00406 0.00071 -0.00005 30 4YZ 0.00011 -0.00058 0.00049 0.00195 0.02284 31 3 H 1S -0.05920 0.11623 0.22573 -0.15461 0.01033 32 2S -0.01075 0.03051 0.15002 -0.10177 0.00998 33 3PX 0.00489 -0.00909 -0.00319 0.00725 -0.00026 34 3PY -0.00299 0.00565 0.00720 0.00124 -0.00118 35 3PZ 0.00049 -0.00073 0.00056 -0.00187 0.00543 36 4 H 1S -0.05852 0.11403 -0.22915 -0.14529 0.01912 37 2S -0.01101 0.03064 -0.17205 -0.10573 0.01693 38 3PX -0.00487 0.00889 -0.00263 -0.00672 0.00057 39 3PY -0.00297 0.00555 -0.00790 0.00150 -0.00095 40 3PZ 0.00053 -0.00078 -0.00089 -0.00208 0.00562 41 5 H 1S -0.05811 0.11352 -0.00140 0.16830 -0.21399 42 2S -0.01097 0.03111 0.00130 0.12678 -0.15966 43 3PX -0.00006 0.00015 0.00777 -0.00012 -0.00012 44 3PY 0.00366 -0.00653 0.00003 0.00209 0.00444 45 3PZ -0.00440 0.00825 0.00001 0.00662 -0.00525 46 6 C 1S -0.00342 0.00561 -0.00026 -0.00304 0.01182 47 2S 0.00561 -0.01320 -0.00001 0.00776 -0.02720 48 2PX -0.00026 0.00000 -0.02361 -0.00124 -0.00043 49 2PY -0.00322 0.00819 -0.00123 -0.00743 -0.00472 50 2PZ -0.01177 0.02708 0.00047 0.00571 0.05473 51 3S 0.01150 -0.01600 0.00766 0.03014 -0.05778 52 3PX -0.00005 -0.00025 -0.02403 -0.00154 -0.00012 53 3PY -0.00602 0.01031 0.00073 0.00715 -0.00351 54 3PZ -0.00860 0.01304 -0.00051 0.00499 0.03146 55 4XX -0.00004 -0.00048 0.00013 0.00049 -0.00142 56 4YY -0.00007 -0.00049 0.00009 -0.00292 -0.00428 57 4ZZ -0.00118 0.00247 0.00010 0.00250 0.00876 58 4XY 0.00006 -0.00007 -0.00061 -0.00009 -0.00018 59 4XZ -0.00001 0.00001 -0.00053 0.00005 0.00003 60 4YZ -0.00127 0.00292 -0.00016 0.00049 0.00609 61 7 H 1S 0.00346 -0.00834 -0.00771 0.00184 -0.01370 62 2S 0.00036 -0.00313 0.00369 -0.00340 -0.00630 63 3PX -0.00015 0.00043 0.00030 -0.00020 0.00060 64 3PY 0.00022 -0.00029 -0.00046 0.00028 -0.00025 65 3PZ 0.00005 0.00026 -0.00070 0.00066 0.00082 66 8 H 1S -0.00743 0.01720 -0.00046 0.00704 0.03490 67 2S -0.00722 0.01843 -0.00163 0.00139 0.05428 68 3PX 0.00000 0.00001 -0.00035 0.00000 0.00000 69 3PY -0.00013 0.00018 -0.00005 -0.00003 -0.00037 70 3PZ 0.00010 -0.00030 0.00003 -0.00036 0.00014 71 9 H 1S 0.00389 -0.00875 0.00872 0.00214 -0.01503 72 2S 0.00100 -0.00416 -0.00505 -0.00612 -0.00793 73 3PX 0.00016 -0.00045 0.00032 0.00021 -0.00059 74 3PY 0.00025 -0.00032 0.00040 0.00024 -0.00035 75 3PZ 0.00006 0.00022 0.00095 0.00080 0.00081 76 10 C 1S -0.00320 0.00523 -0.00874 0.00896 0.00324 77 2S 0.00515 -0.01263 0.02015 -0.02120 -0.00719 78 2PX 0.00251 -0.00660 0.00314 -0.03040 -0.01354 79 2PY -0.00822 0.01897 -0.02474 0.01795 0.03101 80 2PZ -0.00809 0.01878 -0.00636 0.02494 0.00199 81 3S 0.01077 -0.01464 0.05374 -0.04122 -0.00324 82 3PX -0.00041 0.00128 0.00374 -0.02063 -0.00047 83 3PY -0.00605 0.00897 -0.01729 0.00458 0.02248 84 3PZ -0.00882 0.01417 0.00751 0.01602 0.00467 85 4XX 0.00048 -0.00163 0.00079 -0.00322 -0.00271 86 4YY -0.00063 0.00099 -0.00119 0.00272 0.00329 87 4ZZ -0.00108 0.00193 -0.00168 0.00286 0.00093 88 4XY -0.00016 0.00028 -0.00016 -0.00108 -0.00073 89 4XZ 0.00031 -0.00085 0.00030 -0.00344 -0.00389 90 4YZ -0.00114 0.00273 -0.00311 0.00540 0.00468 91 11 H 1S -0.00754 0.01706 -0.01180 0.02583 0.02192 92 2S -0.00705 0.01778 -0.02741 0.04164 0.02723 93 3PX -0.00017 0.00027 0.00008 -0.00033 0.00005 94 3PY 0.00009 -0.00024 -0.00041 -0.00003 0.00002 95 3PZ -0.00004 -0.00002 -0.00003 0.00001 -0.00032 96 12 H 1S 0.00366 -0.00853 0.00454 -0.01654 -0.00097 97 2S 0.00083 -0.00368 0.00348 -0.00261 -0.01086 98 3PX 0.00005 -0.00010 0.00009 -0.00011 -0.00053 99 3PY -0.00005 0.00043 -0.00045 0.00043 0.00096 100 3PZ 0.00028 -0.00032 0.00012 -0.00073 0.00093 101 13 H 1S 0.00388 -0.00852 0.01221 -0.00546 -0.01010 102 2S 0.00126 -0.00433 -0.00422 -0.01016 -0.00594 103 3PX 0.00021 -0.00053 0.00050 -0.00066 -0.00050 104 3PY 0.00016 -0.00011 0.00086 0.00074 0.00020 105 3PZ 0.00012 0.00010 0.00040 0.00073 0.00022 106 14 C 1S -0.00281 0.00394 0.00577 0.00795 0.00241 107 2S 0.00451 -0.01085 -0.01470 -0.02017 -0.00635 108 2PX -0.00744 0.01551 0.02168 0.02977 0.02113 109 2PY -0.00529 0.01340 0.01596 0.01697 0.02699 110 2PZ -0.00769 0.01661 0.00655 0.02631 0.00361 111 3S 0.00956 -0.01006 -0.04462 -0.03449 0.00169 112 3PX -0.00349 0.00646 0.02759 0.02022 0.00631 113 3PY -0.00386 0.00400 0.01370 -0.00203 0.01912 114 3PZ -0.00902 0.01356 0.00181 0.01232 0.00402 115 4XX 0.00023 -0.00112 -0.00023 -0.00345 -0.00262 116 4YY -0.00050 0.00063 -0.00021 0.00318 0.00300 117 4ZZ -0.00097 0.00164 0.00126 0.00282 0.00080 118 4XY 0.00016 -0.00011 0.00056 0.00092 0.00125 119 4XZ -0.00056 0.00163 0.00186 0.00310 0.00411 120 4YZ -0.00101 0.00206 0.00209 0.00558 0.00459 121 15 H 1S 0.00398 -0.00752 -0.00435 -0.01680 -0.00345 122 2S 0.00087 -0.00253 0.00068 -0.00436 -0.01418 123 3PX -0.00011 0.00016 0.00013 0.00005 0.00069 124 3PY 0.00002 0.00033 0.00009 0.00053 0.00095 125 3PZ 0.00032 -0.00037 -0.00021 -0.00069 0.00080 126 16 H 1S -0.00569 0.01236 0.00526 0.02790 0.02124 127 2S -0.00538 0.01305 0.01273 0.04646 0.02766 128 3PX 0.00007 -0.00010 0.00060 0.00034 0.00018 129 3PY 0.00008 -0.00020 0.00019 0.00003 -0.00006 130 3PZ -0.00006 -0.00003 0.00007 -0.00020 -0.00041 131 17 O 1S -0.00153 0.00399 0.00706 -0.00154 0.00099 132 2S 0.00356 -0.00869 -0.01817 0.00484 -0.00369 133 2PX -0.00366 0.00840 0.01174 0.00135 0.00709 134 2PY -0.00392 0.00785 0.01895 -0.01689 -0.00783 135 2PZ -0.00373 0.01522 0.02492 -0.01284 -0.00275 136 3S 0.00411 -0.01411 -0.02516 0.00381 0.00156 137 3PX -0.00284 0.00647 0.00333 0.00437 0.00142 138 3PY -0.00332 0.00567 0.01241 -0.01402 -0.00648 139 3PZ -0.00143 0.00915 0.01886 -0.01135 -0.00287 140 4XX 0.00024 -0.00045 -0.00157 -0.00062 -0.00113 141 4YY -0.00049 0.00119 0.00119 -0.00020 -0.00015 142 4ZZ -0.00024 0.00060 -0.00027 0.00102 -0.00057 143 4XY -0.00054 0.00098 0.00162 -0.00020 0.00029 144 4XZ -0.00005 0.00016 0.00112 -0.00053 0.00020 145 4YZ -0.00028 0.00119 0.00228 0.00002 0.00041 146 18 H 1S -0.00168 0.00373 0.00868 -0.00459 0.00093 147 2S -0.00096 0.00227 0.00845 -0.00669 0.00087 148 3PX -0.00003 -0.00003 -0.00049 0.00017 -0.00015 149 3PY -0.00013 0.00023 0.00044 -0.00035 -0.00027 150 3PZ -0.00020 0.00058 0.00102 -0.00041 -0.00001 21 22 23 24 25 21 3S 0.29832 22 3PX 0.00251 0.09533 23 3PY -0.01145 -0.00806 0.08029 24 3PZ -0.01167 -0.00174 -0.02820 0.04663 25 4XX -0.00335 -0.00032 -0.00762 0.00222 0.00138 26 4YY -0.00673 0.00037 0.00155 -0.00051 0.00012 27 4ZZ -0.01001 -0.00014 0.00718 -0.00073 -0.00072 28 4XY -0.00032 -0.00946 0.00070 0.00036 0.00004 29 4XZ -0.00010 0.00153 0.00022 -0.00012 -0.00003 30 4YZ -0.00461 0.00021 -0.00139 0.00717 -0.00025 31 3 H 1S 0.12173 0.10538 -0.07031 0.01339 0.00437 32 2S 0.03614 0.07040 -0.04240 0.01083 0.00424 33 3PX -0.00893 -0.00149 0.00340 -0.00051 -0.00012 34 3PY 0.00518 0.00331 0.00063 -0.00051 -0.00021 35 3PZ -0.00126 0.00027 -0.00102 0.00202 0.00009 36 4 H 1S 0.11603 -0.10490 -0.05555 0.01953 0.00543 37 2S 0.03432 -0.07851 -0.03983 0.01500 0.00537 38 3PX 0.00871 -0.00118 -0.00280 0.00071 0.00013 39 3PY 0.00490 -0.00367 0.00088 -0.00040 -0.00018 40 3PZ -0.00133 -0.00037 -0.00127 0.00205 0.00009 41 5 H 1S 0.11251 -0.00235 0.08571 -0.08520 -0.01014 42 2S 0.03031 -0.00076 0.06275 -0.06476 -0.00661 43 3PX 0.00016 0.00359 -0.00031 -0.00012 -0.00003 44 3PY -0.00686 -0.00001 0.00046 0.00134 0.00002 45 3PZ 0.00733 -0.00008 0.00302 -0.00232 -0.00052 46 6 C 1S 0.01149 -0.00004 -0.00588 0.00870 -0.00004 47 2S -0.01601 -0.00026 0.01010 -0.01320 -0.00048 48 2PX 0.00765 -0.02403 0.00074 0.00050 0.00014 49 2PY 0.03107 -0.00154 0.00714 -0.00460 0.00051 50 2PZ 0.05730 0.00017 0.00388 0.03148 0.00141 51 3S -0.01452 0.00277 0.01618 -0.02197 -0.00116 52 3PX 0.00279 -0.01661 -0.00025 0.00039 0.00012 53 3PY 0.01654 -0.00026 0.00619 -0.00234 -0.00026 54 3PZ 0.02170 -0.00038 0.00245 0.01325 0.00014 55 4XX -0.00116 0.00011 -0.00026 -0.00014 0.00005 56 4YY 0.00093 0.00007 -0.00104 -0.00123 0.00022 57 4ZZ 0.00064 -0.00006 0.00049 0.00216 -0.00031 58 4XY -0.00051 -0.00012 -0.00012 -0.00013 0.00001 59 4XZ 0.00003 0.00023 0.00009 0.00006 -0.00001 60 4YZ 0.00496 -0.00006 0.00042 0.00338 0.00007 61 7 H 1S -0.01314 -0.00907 0.00037 -0.00428 -0.00001 62 2S -0.00958 -0.00134 -0.00274 -0.00124 0.00029 63 3PX 0.00064 0.00019 -0.00012 0.00025 0.00002 64 3PY -0.00036 -0.00045 0.00027 -0.00016 -0.00001 65 3PZ 0.00087 -0.00031 0.00026 0.00040 -0.00001 66 8 H 1S 0.03775 -0.00071 0.00921 0.01607 0.00030 67 2S 0.03405 -0.00102 0.00385 0.02325 0.00020 68 3PX 0.00018 -0.00040 0.00007 0.00002 0.00000 69 3PY 0.00025 -0.00002 0.00003 -0.00017 -0.00002 70 3PZ -0.00097 0.00003 -0.00057 0.00007 0.00001 71 9 H 1S -0.02114 0.01036 -0.00079 -0.00566 -0.00009 72 2S -0.01383 0.00173 -0.00526 -0.00244 0.00043 73 3PX -0.00096 0.00024 0.00007 -0.00027 -0.00002 74 3PY -0.00043 0.00040 0.00025 -0.00023 -0.00001 75 3PZ 0.00075 0.00040 0.00035 0.00041 -0.00002 76 10 C 1S 0.00978 -0.00917 0.00759 -0.00005 -0.00107 77 2S -0.01256 0.01504 -0.01216 0.00087 0.00189 78 2PX 0.00312 0.00746 -0.02172 0.00103 0.00053 79 2PY 0.03754 -0.01728 0.00710 0.02118 -0.00262 80 2PZ 0.05035 0.00404 0.01646 0.00390 -0.00162 81 3S -0.00620 0.02819 -0.01767 0.00641 0.00309 82 3PX 0.00827 0.00369 -0.01041 0.00480 0.00054 83 3PY 0.01264 -0.00936 -0.00045 0.01122 -0.00129 84 3PZ 0.02456 0.00685 0.00680 0.00223 -0.00119 85 4XX -0.00267 0.00034 -0.00177 -0.00142 0.00026 86 4YY -0.00031 -0.00040 0.00113 0.00058 -0.00022 87 4ZZ 0.00306 -0.00120 0.00157 0.00074 -0.00024 88 4XY 0.00130 -0.00065 0.00049 0.00023 0.00016 89 4XZ 0.00055 0.00024 -0.00088 -0.00114 0.00020 90 4YZ 0.00335 -0.00123 0.00225 0.00171 -0.00033 91 11 H 1S 0.03777 -0.00199 0.01225 0.01377 -0.00198 92 2S 0.03252 -0.01122 0.02061 0.01282 -0.00274 93 3PX 0.00073 0.00012 -0.00013 0.00021 -0.00001 94 3PY -0.00076 -0.00044 -0.00006 -0.00008 -0.00001 95 3PZ -0.00035 -0.00012 0.00013 -0.00034 0.00001 96 12 H 1S -0.01731 -0.00118 -0.01038 0.00268 0.00067 97 2S -0.01173 -0.00143 -0.00346 -0.00361 -0.00022 98 3PX -0.00009 0.00010 -0.00023 -0.00011 -0.00002 99 3PY 0.00107 -0.00020 0.00031 0.00042 -0.00005 100 3PZ -0.00026 0.00008 -0.00049 0.00057 0.00003 101 13 H 1S -0.01895 0.00607 0.00130 -0.00806 0.00181 102 2S -0.01243 -0.00272 -0.00160 -0.00522 0.00151 103 3PX -0.00095 0.00043 -0.00028 -0.00031 0.00009 104 3PY -0.00011 0.00036 0.00032 0.00007 -0.00003 105 3PZ 0.00059 0.00032 0.00037 0.00011 -0.00004 106 14 C 1S 0.00897 0.00806 0.00753 -0.00048 -0.00109 107 2S -0.01010 -0.01228 -0.01315 0.00147 0.00205 108 2PX 0.03070 0.01710 0.01165 0.00624 -0.00228 109 2PY 0.01281 0.01052 0.01668 0.01834 -0.00221 110 2PZ 0.05390 -0.00252 0.02861 0.00877 -0.00179 111 3S -0.00897 -0.02358 -0.01207 0.00797 0.00292 112 3PX 0.01117 0.01429 0.00268 -0.00167 -0.00183 113 3PY 0.00282 0.00709 -0.00091 0.00933 -0.00061 114 3PZ 0.02215 -0.00222 0.00738 0.00315 -0.00116 115 4XX -0.00029 0.00011 -0.00328 -0.00151 0.00014 116 4YY -0.00119 -0.00026 0.00211 0.00055 -0.00012 117 4ZZ 0.00151 0.00079 0.00214 0.00062 -0.00023 118 4XY -0.00240 -0.00056 -0.00058 -0.00035 -0.00017 119 4XZ -0.00131 0.00064 -0.00114 0.00078 -0.00030 120 4YZ 0.00455 0.00108 0.00458 0.00226 -0.00024 121 15 H 1S -0.03095 -0.00118 -0.01646 -0.00185 0.00081 122 2S -0.02612 0.00060 -0.01148 -0.00830 -0.00021 123 3PX 0.00059 0.00017 0.00024 0.00030 0.00000 124 3PY 0.00087 0.00005 0.00060 0.00045 -0.00006 125 3PZ -0.00070 -0.00016 -0.00035 0.00048 0.00005 126 16 H 1S 0.03155 -0.00061 0.02772 0.01617 -0.00149 127 2S 0.03045 0.00517 0.03833 0.01595 -0.00230 128 3PX -0.00038 0.00032 -0.00013 -0.00007 -0.00003 129 3PY -0.00089 0.00030 -0.00011 -0.00019 -0.00001 130 3PZ -0.00004 0.00017 -0.00022 -0.00039 0.00001 131 17 O 1S 0.00591 0.00237 -0.00691 -0.00101 -0.00055 132 2S -0.01063 -0.00636 0.01367 0.00132 0.00142 133 2PX 0.01188 0.00501 -0.00488 0.00365 -0.00248 134 2PY 0.04161 0.01123 -0.03608 -0.00768 -0.00130 135 2PZ -0.02722 0.00344 -0.05579 -0.01245 -0.00259 136 3S -0.02580 -0.00860 0.02320 0.00643 0.00221 137 3PX 0.00775 0.00058 -0.00154 0.00020 -0.00148 138 3PY 0.02698 0.00712 -0.02487 -0.00531 -0.00074 139 3PZ -0.02440 0.00332 -0.04280 -0.00997 -0.00174 140 4XX -0.00082 -0.00099 -0.00018 -0.00050 0.00010 141 4YY 0.00332 0.00069 -0.00198 -0.00038 -0.00017 142 4ZZ 0.00039 -0.00016 0.00057 -0.00034 -0.00007 143 4XY 0.00106 0.00074 -0.00038 0.00003 -0.00013 144 4XZ -0.00029 0.00066 -0.00039 0.00000 0.00003 145 4YZ -0.00004 0.00068 -0.00178 -0.00020 -0.00015 146 18 H 1S 0.01338 0.00448 -0.00956 0.00008 -0.00110 147 2S 0.00638 0.00333 -0.00761 0.00008 -0.00041 148 3PX -0.00107 -0.00042 0.00055 -0.00007 0.00005 149 3PY 0.00068 0.00022 -0.00068 -0.00027 0.00001 150 3PZ -0.00080 0.00022 -0.00182 -0.00038 -0.00009 26 27 28 29 30 26 4YY 0.00057 27 4ZZ 0.00029 0.00163 28 4XY -0.00004 0.00002 0.00116 29 4XZ 0.00001 0.00004 0.00001 0.00022 30 4YZ 0.00015 0.00045 0.00002 0.00001 0.00180 31 3 H 1S -0.00351 -0.00957 -0.01082 0.00136 -0.00077 32 2S -0.00123 -0.00554 -0.00780 0.00056 -0.00039 33 3PX 0.00026 0.00051 0.00015 -0.00001 0.00005 34 3PY -0.00010 -0.00006 -0.00033 0.00006 -0.00003 35 3PZ -0.00001 0.00001 -0.00003 0.00000 0.00034 36 4 H 1S -0.00435 -0.00952 0.01077 -0.00200 -0.00092 37 2S -0.00188 -0.00608 0.00854 -0.00115 -0.00050 38 3PX -0.00027 -0.00049 0.00011 -0.00004 -0.00003 39 3PY -0.00012 -0.00006 0.00036 -0.00007 -0.00003 40 3PZ -0.00001 0.00001 0.00006 -0.00001 0.00035 41 5 H 1S -0.00092 0.00268 -0.00015 0.00025 -0.01195 42 2S 0.00011 0.00381 -0.00024 0.00020 -0.00935 43 3PX 0.00001 0.00000 -0.00035 0.00006 0.00000 44 3PY 0.00016 0.00031 0.00001 0.00001 0.00031 45 3PZ -0.00011 0.00007 0.00000 0.00001 -0.00022 46 6 C 1S -0.00004 -0.00122 0.00006 0.00001 0.00125 47 2S -0.00057 0.00255 -0.00007 -0.00001 -0.00287 48 2PX 0.00009 0.00009 -0.00060 0.00054 0.00016 49 2PY -0.00286 0.00237 -0.00009 -0.00005 -0.00030 50 2PZ 0.00449 -0.00897 0.00019 0.00002 0.00585 51 3S 0.00080 0.00078 -0.00051 -0.00003 -0.00496 52 3PX 0.00007 -0.00007 -0.00013 -0.00023 0.00006 53 3PY -0.00103 0.00047 -0.00012 -0.00009 -0.00034 54 3PZ 0.00134 -0.00226 0.00014 0.00006 0.00332 55 4XX 0.00022 -0.00031 0.00001 0.00001 -0.00007 56 4YY 0.00009 -0.00029 -0.00002 -0.00001 -0.00022 57 4ZZ -0.00028 0.00061 0.00001 0.00001 0.00065 58 4XY -0.00002 0.00001 0.00028 0.00014 -0.00003 59 4XZ 0.00001 -0.00001 -0.00015 -0.00019 0.00001 60 4YZ 0.00022 -0.00065 0.00003 0.00001 0.00042 61 7 H 1S 0.00109 -0.00041 -0.00088 -0.00009 -0.00114 62 2S 0.00087 -0.00095 -0.00136 -0.00038 -0.00046 63 3PX -0.00004 -0.00002 -0.00001 0.00000 0.00005 64 3PY -0.00001 0.00006 -0.00002 0.00000 -0.00004 65 3PZ 0.00007 -0.00009 0.00005 0.00000 0.00010 66 8 H 1S 0.00083 -0.00240 0.00010 0.00001 0.00305 67 2S 0.00048 -0.00196 0.00021 0.00003 0.00430 68 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 69 3PY -0.00008 0.00009 0.00000 0.00000 -0.00004 70 3PZ 0.00003 -0.00003 0.00000 0.00000 0.00001 71 9 H 1S 0.00087 -0.00040 0.00087 0.00007 -0.00148 72 2S 0.00078 -0.00117 0.00144 0.00023 -0.00068 73 3PX 0.00003 0.00003 0.00000 0.00000 -0.00007 74 3PY -0.00002 0.00005 0.00002 0.00000 -0.00004 75 3PZ 0.00008 -0.00009 -0.00005 0.00001 0.00010 76 10 C 1S -0.00067 0.00047 0.00115 0.00037 0.00013 77 2S 0.00112 -0.00164 -0.00275 -0.00095 -0.00014 78 2PX 0.00306 -0.00245 -0.00421 -0.00378 0.00096 79 2PY -0.00273 0.00309 0.00509 0.00353 -0.00124 80 2PZ -0.00115 0.00115 0.00291 0.00041 -0.00012 81 3S 0.00005 -0.00270 -0.00354 0.00022 -0.00161 82 3PX 0.00047 -0.00127 -0.00156 -0.00122 -0.00027 83 3PY -0.00100 0.00167 0.00198 0.00092 0.00048 84 3PZ -0.00039 0.00049 0.00097 0.00027 0.00037 85 4XX 0.00031 -0.00036 -0.00006 -0.00003 0.00010 86 4YY -0.00012 0.00035 -0.00006 -0.00013 0.00023 87 4ZZ -0.00022 0.00025 0.00031 0.00020 -0.00015 88 4XY -0.00023 -0.00012 0.00038 0.00035 -0.00035 89 4XZ -0.00012 -0.00005 -0.00001 0.00000 -0.00037 90 4YZ 0.00004 0.00011 0.00026 0.00001 0.00042 91 11 H 1S -0.00113 0.00173 0.00256 0.00102 0.00046 92 2S -0.00093 0.00240 0.00296 0.00077 0.00138 93 3PX 0.00003 -0.00003 -0.00006 -0.00005 0.00002 94 3PY -0.00001 0.00003 0.00001 0.00002 -0.00002 95 3PZ 0.00002 -0.00003 -0.00003 -0.00003 0.00002 96 12 H 1S -0.00037 0.00026 -0.00092 0.00060 -0.00127 97 2S -0.00072 0.00109 -0.00036 0.00054 -0.00173 98 3PX 0.00004 -0.00002 -0.00007 -0.00006 -0.00002 99 3PY -0.00005 0.00005 0.00011 0.00003 0.00003 100 3PZ -0.00001 0.00000 -0.00001 0.00003 0.00002 101 13 H 1S -0.00007 -0.00108 -0.00004 0.00075 -0.00041 102 2S -0.00010 -0.00113 0.00121 0.00086 -0.00026 103 3PX 0.00004 -0.00007 -0.00008 -0.00004 0.00001 104 3PY -0.00003 0.00006 0.00001 0.00007 -0.00001 105 3PZ -0.00001 0.00003 0.00003 0.00001 0.00002 106 14 C 1S -0.00064 0.00029 -0.00108 -0.00036 0.00022 107 2S 0.00096 -0.00137 0.00273 0.00102 -0.00034 108 2PX -0.00279 0.00326 -0.00532 -0.00387 -0.00038 109 2PY -0.00222 0.00252 -0.00464 -0.00357 -0.00096 110 2PZ -0.00079 0.00122 -0.00280 -0.00024 0.00041 111 3S -0.00041 -0.00213 0.00311 -0.00024 -0.00167 112 3PX -0.00042 0.00186 -0.00248 -0.00089 0.00075 113 3PY -0.00070 0.00104 -0.00186 -0.00109 0.00050 114 3PZ -0.00024 0.00032 -0.00120 -0.00019 0.00041 115 4XX 0.00034 -0.00033 0.00009 0.00006 0.00017 116 4YY -0.00016 0.00034 0.00007 0.00011 0.00017 117 4ZZ -0.00018 0.00021 -0.00029 -0.00018 -0.00013 118 4XY 0.00017 0.00014 0.00042 0.00041 0.00034 119 4XZ 0.00012 0.00002 -0.00008 -0.00001 0.00035 120 4YZ 0.00006 0.00013 -0.00014 0.00005 0.00047 121 15 H 1S -0.00047 0.00007 0.00069 -0.00080 -0.00167 122 2S -0.00079 0.00084 -0.00020 -0.00082 -0.00222 123 3PX -0.00004 0.00003 -0.00006 -0.00005 0.00003 124 3PY -0.00004 0.00005 -0.00010 -0.00004 0.00005 125 3PZ -0.00001 0.00001 0.00002 -0.00003 0.00001 126 16 H 1S -0.00085 0.00168 -0.00195 -0.00079 0.00080 127 2S -0.00069 0.00249 -0.00207 -0.00051 0.00182 128 3PX -0.00002 0.00005 -0.00009 -0.00005 -0.00001 129 3PY -0.00002 0.00003 -0.00001 -0.00002 -0.00002 130 3PZ 0.00002 -0.00004 0.00002 0.00003 0.00001 131 17 O 1S 0.00015 0.00009 -0.00013 0.00007 0.00012 132 2S -0.00027 -0.00012 0.00053 -0.00015 -0.00039 133 2PX 0.00019 0.00067 0.00046 0.00089 0.00075 134 2PY 0.00046 -0.00060 -0.00078 -0.00075 0.00049 135 2PZ 0.00003 -0.00064 -0.00226 -0.00091 -0.00124 136 3S -0.00030 -0.00018 -0.00013 -0.00072 -0.00049 137 3PX 0.00009 0.00045 0.00076 0.00075 0.00035 138 3PY 0.00045 -0.00068 -0.00036 -0.00032 0.00032 139 3PZ 0.00008 -0.00053 -0.00148 -0.00063 -0.00098 140 4XX 0.00007 -0.00011 0.00027 0.00017 -0.00001 141 4YY -0.00002 0.00004 -0.00008 -0.00009 0.00003 142 4ZZ -0.00001 0.00002 0.00002 0.00001 -0.00002 143 4XY 0.00000 0.00001 -0.00002 0.00007 0.00005 144 4XZ 0.00000 -0.00004 -0.00001 0.00002 0.00002 145 4YZ -0.00001 -0.00002 -0.00018 -0.00003 0.00000 146 18 H 1S 0.00020 0.00004 0.00032 0.00050 0.00050 147 2S 0.00017 -0.00023 0.00028 0.00057 0.00027 148 3PX 0.00001 -0.00002 0.00005 0.00004 -0.00002 149 3PY 0.00000 -0.00002 -0.00005 -0.00004 -0.00001 150 3PZ 0.00000 -0.00002 -0.00008 -0.00003 -0.00003 31 32 33 34 35 31 3 H 1S 0.21165 32 2S 0.12662 0.08860 33 3PX -0.00735 -0.00331 0.00042 34 3PY 0.00519 0.00287 -0.00017 0.00024 35 3PZ 0.00074 0.00085 0.00000 -0.00001 0.00010 36 4 H 1S -0.02245 -0.03236 -0.00413 -0.00227 0.00014 37 2S -0.03752 -0.02938 -0.00144 -0.00266 0.00023 38 3PX 0.00425 0.00152 -0.00035 0.00009 0.00001 39 3PY -0.00259 -0.00259 -0.00008 -0.00002 -0.00004 40 3PZ -0.00002 0.00009 -0.00001 -0.00004 0.00009 41 5 H 1S -0.02177 -0.03234 -0.00041 0.00303 -0.00381 42 2S -0.03490 -0.02928 0.00116 0.00128 -0.00280 43 3PX 0.00398 0.00259 -0.00006 0.00013 0.00001 44 3PY -0.00309 -0.00114 0.00022 -0.00012 0.00007 45 3PZ 0.00046 -0.00102 -0.00012 0.00018 -0.00011 46 6 C 1S 0.00346 0.00036 -0.00015 0.00022 -0.00006 47 2S -0.00834 -0.00312 0.00043 -0.00029 -0.00026 48 2PX -0.00770 0.00370 0.00030 -0.00045 0.00071 49 2PY 0.00206 -0.00331 -0.00021 0.00027 -0.00065 50 2PZ 0.01367 0.00635 -0.00060 0.00026 0.00082 51 3S -0.01311 -0.00956 0.00064 -0.00037 -0.00086 52 3PX -0.00906 -0.00135 0.00019 -0.00045 0.00031 53 3PY 0.00043 -0.00273 -0.00012 0.00027 -0.00026 54 3PZ 0.00427 0.00127 -0.00025 0.00017 0.00040 55 4XX -0.00001 0.00029 0.00002 -0.00001 0.00001 56 4YY 0.00112 0.00088 -0.00004 -0.00001 -0.00007 57 4ZZ -0.00044 -0.00096 -0.00002 0.00006 0.00009 58 4XY -0.00088 -0.00136 -0.00001 -0.00002 -0.00005 59 4XZ 0.00010 0.00040 0.00000 0.00000 0.00000 60 4YZ 0.00111 0.00043 -0.00005 0.00004 0.00011 61 7 H 1S -0.00361 0.00607 0.00034 -0.00035 0.00049 62 2S 0.00607 0.01232 0.00011 0.00006 0.00055 63 3PX 0.00034 0.00011 -0.00001 0.00002 0.00000 64 3PY -0.00036 0.00006 0.00002 -0.00001 0.00002 65 3PZ -0.00048 -0.00055 0.00000 -0.00002 0.00000 66 8 H 1S 0.00461 0.00004 -0.00027 0.00023 0.00037 67 2S 0.00606 0.00115 -0.00034 0.00027 0.00070 68 3PX -0.00008 0.00016 0.00001 -0.00001 0.00001 69 3PY -0.00004 -0.00009 0.00000 0.00001 -0.00001 70 3PZ 0.00006 0.00012 0.00000 -0.00001 0.00001 71 9 H 1S -0.00129 -0.00344 0.00004 -0.00009 -0.00035 72 2S -0.00336 -0.00485 -0.00011 -0.00026 -0.00024 73 3PX -0.00007 0.00003 0.00001 -0.00001 0.00000 74 3PY -0.00011 -0.00020 0.00001 0.00000 -0.00002 75 3PZ 0.00035 0.00022 0.00000 0.00002 0.00001 76 10 C 1S -0.00792 -0.00587 -0.00001 -0.00004 -0.00013 77 2S 0.01818 0.01597 -0.00011 0.00015 0.00026 78 2PX 0.02099 0.02339 -0.00045 0.00003 0.00007 79 2PY -0.02548 -0.03724 0.00007 -0.00011 0.00031 80 2PZ -0.01184 -0.02508 -0.00001 0.00032 0.00013 81 3S 0.03951 0.02942 -0.00047 0.00056 0.00057 82 3PX 0.01309 0.01156 -0.00037 0.00012 0.00021 83 3PY -0.01185 -0.01563 -0.00005 -0.00015 0.00025 84 3PZ -0.00020 -0.00999 -0.00021 0.00038 0.00008 85 4XX 0.00149 0.00200 -0.00003 -0.00003 -0.00004 86 4YY -0.00115 -0.00063 0.00003 0.00002 0.00004 87 4ZZ -0.00199 -0.00254 0.00002 0.00002 0.00000 88 4XY -0.00048 -0.00118 -0.00001 -0.00002 -0.00001 89 4XZ 0.00100 0.00066 -0.00004 -0.00001 -0.00005 90 4YZ -0.00276 -0.00276 0.00004 0.00001 0.00007 91 11 H 1S -0.01539 -0.02541 0.00015 0.00022 0.00044 92 2S -0.02759 -0.02961 0.00053 0.00007 0.00039 93 3PX 0.00041 0.00038 -0.00001 0.00001 0.00001 94 3PY -0.00029 0.00003 0.00001 -0.00001 -0.00001 95 3PZ 0.00011 0.00040 0.00000 0.00000 -0.00001 96 12 H 1S 0.00530 0.00661 -0.00003 -0.00010 0.00000 97 2S -0.00003 0.00017 0.00001 -0.00002 -0.00030 98 3PX 0.00019 0.00025 0.00000 0.00000 0.00000 99 3PY -0.00046 -0.00070 0.00000 0.00000 0.00001 100 3PZ 0.00016 0.00000 0.00000 -0.00001 0.00002 101 13 H 1S 0.00532 0.00665 0.00006 -0.00003 -0.00010 102 2S -0.00106 0.00054 -0.00007 -0.00027 -0.00013 103 3PX 0.00051 0.00062 0.00000 0.00000 0.00000 104 3PY -0.00003 -0.00022 0.00001 0.00001 0.00000 105 3PZ -0.00014 -0.00037 0.00001 0.00001 0.00001 106 14 C 1S 0.00250 0.00234 -0.00012 0.00014 0.00017 107 2S -0.00630 -0.00809 -0.00005 -0.00066 -0.00039 108 2PX 0.00973 -0.00342 -0.00012 0.00052 -0.00001 109 2PY 0.01222 0.02368 0.00004 0.00107 0.00072 110 2PZ 0.00327 0.01029 0.00009 0.00066 0.00014 111 3S -0.01453 -0.00800 0.00001 -0.00105 -0.00012 112 3PX 0.00846 -0.00319 -0.00037 0.00025 -0.00035 113 3PY 0.01050 0.01041 -0.00021 0.00038 0.00037 114 3PZ 0.00226 0.00181 -0.00028 0.00022 0.00002 115 4XX 0.00057 -0.00123 -0.00012 -0.00013 -0.00012 116 4YY -0.00104 0.00010 0.00012 0.00009 0.00012 117 4ZZ 0.00048 0.00127 0.00002 0.00010 0.00004 118 4XY -0.00107 -0.00119 -0.00004 -0.00003 -0.00003 119 4XZ 0.00010 -0.00128 -0.00008 -0.00001 0.00003 120 4YZ 0.00027 0.00145 0.00011 0.00018 0.00010 121 15 H 1S -0.00027 -0.00126 -0.00016 -0.00030 -0.00005 122 2S -0.00042 -0.00233 -0.00019 -0.00015 -0.00018 123 3PX 0.00020 0.00018 0.00000 0.00001 0.00001 124 3PY 0.00009 0.00036 0.00001 0.00002 0.00002 125 3PZ 0.00002 0.00023 0.00001 0.00000 0.00001 126 16 H 1S 0.00084 0.01277 0.00052 0.00092 0.00053 127 2S -0.00140 0.01275 0.00100 0.00133 0.00077 128 3PX 0.00018 -0.00001 0.00000 0.00000 0.00000 129 3PY 0.00001 0.00005 0.00001 0.00000 0.00001 130 3PZ 0.00004 -0.00025 -0.00001 -0.00001 -0.00001 131 17 O 1S 0.00301 -0.00631 -0.00069 -0.00043 -0.00055 132 2S -0.00845 0.00837 0.00156 0.00057 0.00098 133 2PX 0.00195 -0.00580 -0.00113 -0.00030 -0.00064 134 2PY 0.00913 -0.04117 -0.00264 -0.00187 -0.00252 135 2PZ 0.01367 -0.02265 -0.00285 -0.00153 -0.00076 136 3S -0.00796 0.02779 0.00253 0.00126 0.00205 137 3PX -0.00200 -0.00721 -0.00063 -0.00023 -0.00048 138 3PY 0.00717 -0.02551 -0.00180 -0.00121 -0.00163 139 3PZ 0.01003 -0.01708 -0.00208 -0.00116 -0.00058 140 4XX -0.00095 -0.00067 0.00002 -0.00003 -0.00001 141 4YY 0.00043 -0.00295 -0.00019 -0.00012 -0.00018 142 4ZZ -0.00034 -0.00024 -0.00001 0.00001 -0.00002 143 4XY 0.00089 0.00014 -0.00009 0.00001 -0.00003 144 4XZ 0.00077 0.00039 -0.00002 0.00002 0.00000 145 4YZ 0.00126 -0.00034 -0.00013 -0.00002 -0.00002 146 18 H 1S 0.00264 -0.01093 -0.00091 -0.00048 -0.00072 147 2S 0.00428 -0.00437 -0.00065 -0.00027 -0.00040 148 3PX -0.00017 0.00079 0.00004 0.00003 0.00004 149 3PY 0.00035 -0.00061 -0.00005 -0.00003 -0.00004 150 3PZ 0.00057 -0.00068 -0.00010 -0.00005 -0.00002 36 37 38 39 40 36 4 H 1S 0.21429 37 2S 0.14184 0.10411 38 3PX 0.00692 0.00360 0.00037 39 3PY 0.00555 0.00320 0.00018 0.00025 40 3PZ 0.00100 0.00091 0.00002 -0.00001 0.00010 41 5 H 1S -0.02244 -0.03673 0.00039 0.00300 -0.00401 42 2S -0.03785 -0.03419 -0.00123 0.00122 -0.00292 43 3PX -0.00400 -0.00304 -0.00004 -0.00014 -0.00002 44 3PY -0.00305 -0.00118 -0.00021 -0.00012 0.00007 45 3PZ 0.00043 -0.00114 0.00012 0.00018 -0.00011 46 6 C 1S 0.00389 0.00100 0.00016 0.00025 -0.00006 47 2S -0.00874 -0.00416 -0.00045 -0.00032 -0.00022 48 2PX 0.00873 -0.00503 0.00032 0.00038 -0.00095 49 2PY 0.00237 -0.00600 0.00022 0.00023 -0.00079 50 2PZ 0.01500 0.00804 0.00059 0.00036 0.00082 51 3S -0.02115 -0.01385 -0.00096 -0.00044 -0.00074 52 3PX 0.01037 0.00174 0.00024 0.00040 -0.00041 53 3PY -0.00070 -0.00522 0.00007 0.00025 -0.00035 54 3PZ 0.00569 0.00254 0.00027 0.00023 0.00041 55 4XX -0.00009 0.00043 -0.00002 -0.00001 0.00002 56 4YY 0.00091 0.00080 0.00003 -0.00002 -0.00007 57 4ZZ -0.00044 -0.00119 0.00003 0.00005 0.00009 58 4XY 0.00087 0.00144 0.00000 0.00002 0.00005 59 4XZ -0.00008 -0.00026 0.00000 0.00000 0.00001 60 4YZ 0.00146 0.00064 0.00007 0.00004 0.00010 61 7 H 1S -0.00128 -0.00335 -0.00007 -0.00011 -0.00035 62 2S -0.00343 -0.00484 0.00003 -0.00020 -0.00022 63 3PX 0.00004 -0.00010 0.00001 0.00001 0.00000 64 3PY -0.00009 -0.00026 -0.00001 0.00000 -0.00002 65 3PZ 0.00035 0.00024 0.00000 0.00002 0.00001 66 8 H 1S 0.00581 -0.00045 0.00030 0.00024 0.00032 67 2S 0.00864 0.00165 0.00046 0.00028 0.00065 68 3PX 0.00009 -0.00015 0.00001 0.00001 -0.00002 69 3PY -0.00001 -0.00012 0.00001 0.00001 -0.00002 70 3PZ 0.00003 0.00017 0.00000 0.00000 0.00001 71 9 H 1S -0.00441 0.00744 -0.00036 -0.00034 0.00063 72 2S 0.00744 0.01389 -0.00002 0.00002 0.00055 73 3PX -0.00036 -0.00002 -0.00001 -0.00002 0.00001 74 3PY -0.00035 0.00001 -0.00002 -0.00001 0.00001 75 3PZ -0.00062 -0.00055 -0.00001 -0.00001 0.00000 76 10 C 1S 0.00386 0.00135 0.00028 0.00007 0.00004 77 2S -0.00865 -0.00468 -0.00030 -0.00049 -0.00010 78 2PX -0.00098 -0.00993 0.00093 -0.00095 -0.00054 79 2PY 0.01590 0.00357 0.00065 0.00048 0.00015 80 2PZ 0.00382 0.00099 0.00006 0.00041 0.00007 81 3S -0.01904 -0.01254 -0.00033 -0.00122 -0.00006 82 3PX 0.00266 -0.00294 0.00058 -0.00041 -0.00012 83 3PY 0.01072 0.00370 0.00046 0.00028 0.00022 84 3PZ -0.00307 -0.00387 0.00004 0.00012 0.00008 85 4XX 0.00054 0.00137 0.00001 -0.00004 -0.00002 86 4YY -0.00043 -0.00076 -0.00001 0.00005 0.00004 87 4ZZ 0.00063 -0.00017 0.00003 0.00006 -0.00001 88 4XY 0.00132 0.00161 -0.00002 0.00004 0.00002 89 4XZ 0.00066 0.00058 0.00003 -0.00003 -0.00006 90 4YZ 0.00091 0.00027 0.00001 0.00011 0.00007 91 11 H 1S 0.00462 -0.00130 0.00013 0.00045 0.00020 92 2S 0.00702 0.00071 0.00003 0.00081 0.00028 93 3PX 0.00004 -0.00022 0.00002 -0.00001 -0.00001 94 3PY 0.00010 0.00006 0.00000 0.00000 0.00000 95 3PZ -0.00001 0.00008 0.00000 0.00000 0.00000 96 12 H 1S -0.00122 -0.00262 0.00008 -0.00030 -0.00016 97 2S -0.00386 -0.00484 -0.00001 -0.00015 -0.00031 98 3PX -0.00019 -0.00033 0.00001 -0.00001 -0.00002 99 3PY 0.00031 0.00016 0.00001 0.00001 0.00002 100 3PZ 0.00007 0.00000 0.00000 -0.00001 0.00001 101 13 H 1S -0.00346 0.00702 -0.00071 0.00016 0.00018 102 2S 0.00854 0.01433 -0.00025 0.00034 0.00025 103 3PX -0.00018 0.00016 -0.00002 0.00000 0.00000 104 3PY -0.00067 -0.00043 -0.00003 -0.00001 0.00000 105 3PZ -0.00038 -0.00026 -0.00001 -0.00001 0.00000 106 14 C 1S -0.00641 -0.00546 0.00008 -0.00004 -0.00017 107 2S 0.01584 0.01599 -0.00003 0.00016 0.00033 108 2PX -0.02967 -0.03954 -0.00034 -0.00018 0.00004 109 2PY -0.02092 -0.02865 0.00001 -0.00005 0.00031 110 2PZ -0.01181 -0.01979 0.00005 0.00034 0.00010 111 3S 0.03469 0.02971 0.00028 0.00068 0.00070 112 3PX -0.02346 -0.02413 -0.00033 -0.00033 -0.00015 113 3PY -0.00885 -0.01154 0.00011 -0.00024 0.00024 114 3PZ -0.00279 -0.00880 0.00019 0.00030 0.00007 115 4XX 0.00146 0.00166 0.00005 -0.00003 -0.00004 116 4YY -0.00079 -0.00047 -0.00004 0.00002 0.00003 117 4ZZ -0.00178 -0.00221 -0.00001 0.00001 -0.00001 118 4XY 0.00041 0.00140 -0.00001 0.00002 0.00002 119 4XZ -0.00151 -0.00179 -0.00002 0.00001 0.00006 120 4YZ -0.00222 -0.00165 -0.00004 0.00002 0.00006 121 15 H 1S 0.00482 0.00447 -0.00002 -0.00010 0.00002 122 2S -0.00235 -0.00410 -0.00007 -0.00006 -0.00031 123 3PX -0.00017 -0.00027 0.00000 0.00000 0.00001 124 3PY -0.00032 -0.00051 0.00000 0.00000 0.00001 125 3PZ 0.00020 0.00017 0.00000 0.00000 0.00002 126 16 H 1S -0.01235 -0.01653 -0.00015 0.00028 0.00041 127 2S -0.02197 -0.02150 -0.00043 0.00016 0.00032 128 3PX -0.00065 -0.00067 -0.00001 -0.00001 0.00000 129 3PY -0.00022 -0.00004 -0.00001 -0.00001 -0.00001 130 3PZ 0.00012 0.00025 0.00000 -0.00001 -0.00002 131 17 O 1S -0.00169 -0.00348 0.00004 -0.00002 0.00000 132 2S 0.00473 0.00801 -0.00021 0.00011 0.00000 133 2PX -0.00190 -0.00149 0.00035 0.00007 -0.00002 134 2PY -0.00270 -0.01199 0.00031 -0.00021 -0.00014 135 2PZ -0.00878 -0.02555 0.00033 -0.00012 0.00010 136 3S 0.00542 0.01040 -0.00021 0.00001 0.00005 137 3PX 0.00069 0.00073 0.00017 0.00017 -0.00003 138 3PY 0.00003 -0.00600 0.00029 -0.00015 -0.00011 139 3PZ -0.00637 -0.01760 0.00021 -0.00015 0.00006 140 4XX 0.00143 0.00176 0.00000 0.00003 0.00000 141 4YY -0.00038 -0.00122 0.00002 0.00001 0.00000 142 4ZZ 0.00001 -0.00004 0.00000 0.00002 -0.00001 143 4XY -0.00032 -0.00029 0.00003 -0.00001 -0.00001 144 4XZ -0.00024 -0.00001 0.00000 -0.00002 0.00000 145 4YZ -0.00106 -0.00173 0.00001 -0.00002 0.00001 146 18 H 1S -0.00042 -0.00110 0.00021 -0.00004 -0.00004 147 2S 0.00012 0.00014 0.00016 -0.00008 0.00000 148 3PX 0.00029 0.00042 0.00000 0.00001 0.00000 149 3PY -0.00012 -0.00039 0.00000 -0.00001 0.00000 150 3PZ -0.00036 -0.00089 0.00001 -0.00001 0.00000 41 42 43 44 45 41 5 H 1S 0.21464 42 2S 0.14341 0.10645 43 3PX 0.00005 0.00008 0.00014 44 3PY -0.00386 -0.00175 0.00000 0.00021 45 3PZ 0.00804 0.00463 0.00000 -0.00018 0.00039 46 6 C 1S -0.00743 -0.00721 0.00000 -0.00014 -0.00010 47 2S 0.01719 0.01842 0.00001 0.00019 0.00029 48 2PX -0.00049 -0.00166 -0.00035 -0.00005 -0.00003 49 2PY 0.00648 0.00052 0.00000 -0.00002 0.00036 50 2PZ -0.03502 -0.05429 0.00001 0.00037 0.00013 51 3S 0.03774 0.03403 0.00018 0.00026 0.00096 52 3PX -0.00073 -0.00104 -0.00040 -0.00002 -0.00003 53 3PY 0.00895 0.00348 0.00007 0.00004 0.00057 54 3PZ -0.01622 -0.02331 -0.00002 0.00017 0.00006 55 4XX 0.00030 0.00020 0.00000 -0.00002 -0.00001 56 4YY 0.00074 0.00036 0.00000 -0.00008 -0.00003 57 4ZZ -0.00231 -0.00184 0.00000 0.00009 0.00003 58 4XY 0.00010 0.00021 -0.00003 0.00000 0.00000 59 4XZ -0.00001 -0.00004 0.00000 0.00000 0.00000 60 4YZ -0.00311 -0.00434 0.00000 0.00004 0.00001 61 7 H 1S 0.00461 0.00606 -0.00008 -0.00004 -0.00006 62 2S 0.00003 0.00115 0.00016 -0.00009 -0.00012 63 3PX -0.00027 -0.00034 0.00001 0.00000 0.00000 64 3PY 0.00022 0.00025 -0.00001 0.00001 0.00001 65 3PZ -0.00037 -0.00071 -0.00001 0.00001 0.00001 66 8 H 1S -0.01571 -0.02685 0.00000 0.00043 0.00031 67 2S -0.02685 -0.03365 -0.00004 0.00047 -0.00004 68 3PX 0.00000 -0.00004 -0.00001 0.00000 0.00000 69 3PY 0.00043 0.00048 0.00000 -0.00002 0.00000 70 3PZ -0.00032 0.00003 0.00000 0.00000 -0.00002 71 9 H 1S 0.00581 0.00864 0.00009 -0.00001 -0.00003 72 2S -0.00045 0.00165 -0.00015 -0.00012 -0.00017 73 3PX 0.00030 0.00046 0.00001 0.00001 0.00000 74 3PY 0.00024 0.00027 0.00001 0.00001 0.00000 75 3PZ -0.00033 -0.00065 0.00002 0.00002 0.00001 76 10 C 1S 0.00396 0.00093 0.00010 -0.00016 0.00021 77 2S -0.00950 -0.00446 0.00011 0.00014 -0.00057 78 2PX -0.00965 -0.00544 0.00016 -0.00024 -0.00055 79 2PY 0.00528 0.00927 -0.00072 0.00075 0.00066 80 2PZ 0.01340 -0.00142 0.00042 -0.00086 0.00043 81 3S -0.01821 -0.00987 0.00066 0.00017 -0.00102 82 3PX -0.00681 -0.00407 0.00008 -0.00009 -0.00030 83 3PY -0.00336 0.00014 -0.00040 0.00036 0.00017 84 3PZ 0.00745 -0.00019 0.00040 -0.00037 0.00041 85 4XX -0.00106 -0.00106 0.00003 -0.00006 -0.00008 86 4YY -0.00012 -0.00010 -0.00001 0.00003 0.00004 87 4ZZ 0.00176 0.00138 -0.00004 0.00002 0.00010 88 4XY 0.00034 0.00019 -0.00001 -0.00001 0.00000 89 4XZ 0.00079 0.00092 0.00001 -0.00007 -0.00004 90 4YZ 0.00004 -0.00126 -0.00003 0.00001 0.00008 91 11 H 1S 0.00555 -0.00037 -0.00012 0.00003 0.00049 92 2S 0.00802 0.00019 -0.00040 0.00015 0.00073 93 3PX -0.00009 -0.00016 0.00000 -0.00001 0.00000 94 3PY -0.00001 0.00025 -0.00001 0.00002 0.00000 95 3PZ 0.00005 -0.00012 0.00001 -0.00001 0.00000 96 12 H 1S -0.00407 0.00714 -0.00038 0.00068 -0.00015 97 2S 0.00799 0.01444 -0.00020 0.00042 0.00027 98 3PX 0.00020 0.00028 0.00000 0.00000 0.00000 99 3PY -0.00018 -0.00034 0.00001 -0.00001 0.00000 100 3PZ -0.00076 -0.00031 -0.00001 0.00003 -0.00002 101 13 H 1S -0.00174 -0.00330 0.00016 -0.00017 -0.00026 102 2S -0.00374 -0.00470 -0.00008 -0.00022 -0.00027 103 3PX -0.00029 -0.00025 0.00001 -0.00001 -0.00002 104 3PY 0.00020 0.00023 0.00001 0.00002 0.00001 105 3PZ 0.00015 -0.00005 0.00002 -0.00001 0.00000 106 14 C 1S 0.00343 0.00013 -0.00021 -0.00019 0.00015 107 2S -0.00876 -0.00305 0.00003 0.00015 -0.00048 108 2PX 0.01012 0.00795 0.00053 0.00030 0.00080 109 2PY 0.00340 0.00551 0.00062 0.00065 0.00039 110 2PZ 0.01198 -0.00423 -0.00045 -0.00087 0.00032 111 3S -0.01602 -0.00859 -0.00046 0.00020 -0.00084 112 3PX 0.00710 0.00516 0.00054 0.00013 0.00051 113 3PY -0.00690 -0.00307 0.00036 0.00029 -0.00009 114 3PZ 0.00645 -0.00025 -0.00016 -0.00033 0.00039 115 4XX -0.00105 -0.00097 -0.00002 -0.00007 -0.00006 116 4YY 0.00013 0.00007 -0.00002 0.00003 0.00004 117 4ZZ 0.00163 0.00115 0.00003 0.00002 0.00008 118 4XY -0.00060 -0.00043 0.00000 0.00002 0.00000 119 4XZ -0.00070 -0.00042 0.00006 0.00009 0.00008 120 4YZ -0.00019 -0.00196 -0.00001 -0.00002 0.00004 121 15 H 1S -0.00264 0.00952 0.00047 0.00071 -0.00007 122 2S 0.00984 0.01813 0.00042 0.00050 0.00038 123 3PX -0.00025 -0.00030 0.00000 0.00000 -0.00001 124 3PY -0.00018 -0.00038 -0.00001 0.00000 0.00000 125 3PZ -0.00069 -0.00026 0.00001 0.00003 -0.00002 126 16 H 1S 0.00407 -0.00418 -0.00003 -0.00007 0.00027 127 2S 0.00692 -0.00416 0.00001 0.00003 0.00049 128 3PX 0.00007 0.00023 0.00002 0.00001 0.00001 129 3PY 0.00007 0.00028 0.00001 0.00001 0.00000 130 3PZ 0.00003 -0.00008 -0.00001 -0.00001 0.00000 131 17 O 1S 0.00017 0.00015 0.00023 0.00007 0.00015 132 2S 0.00081 0.00111 -0.00046 -0.00011 -0.00019 133 2PX -0.00003 0.00021 0.00018 0.00008 0.00020 134 2PY -0.00190 -0.00118 0.00051 -0.00024 0.00025 135 2PZ 0.00472 0.01744 0.00099 0.00066 0.00088 136 3S -0.00314 -0.00106 -0.00066 0.00001 -0.00050 137 3PX 0.00309 0.00188 0.00006 0.00000 0.00025 138 3PY -0.00169 -0.00137 0.00032 -0.00021 0.00014 139 3PZ 0.00263 0.01325 0.00078 0.00055 0.00061 140 4XX 0.00001 -0.00009 -0.00004 -0.00002 -0.00001 141 4YY 0.00037 0.00026 0.00004 -0.00001 0.00005 142 4ZZ 0.00087 0.00046 0.00000 -0.00001 0.00004 143 4XY 0.00010 -0.00007 0.00002 -0.00001 0.00002 144 4XZ -0.00025 -0.00013 0.00003 0.00000 0.00000 145 4YZ 0.00025 0.00045 0.00005 0.00001 0.00005 146 18 H 1S -0.00155 -0.00092 0.00014 -0.00007 0.00007 147 2S -0.00260 -0.00190 0.00014 -0.00005 -0.00003 148 3PX 0.00015 0.00004 -0.00001 0.00000 0.00000 149 3PY 0.00006 0.00000 0.00001 -0.00001 0.00001 150 3PZ 0.00014 0.00053 0.00004 0.00002 0.00003 46 47 48 49 50 46 6 C 1S 2.05254 47 2S -0.05905 0.31596 48 2PX -0.00094 0.00256 0.44362 49 2PY 0.01130 -0.01921 -0.00779 0.39399 50 2PZ -0.01445 0.02402 0.00388 0.06515 0.34104 51 3S -0.17677 0.28504 0.00514 -0.05192 0.06344 52 3PX -0.00015 0.00047 0.20410 -0.00687 0.00144 53 3PY 0.00221 -0.00758 -0.01521 0.16842 0.05264 54 3PZ -0.00209 0.00755 0.00503 0.05142 0.11803 55 4XX -0.01416 -0.00751 -0.00110 -0.01936 -0.00113 56 4YY -0.01404 -0.00792 0.00078 0.00466 0.00123 57 4ZZ -0.01388 -0.00844 0.00007 0.01800 -0.00436 58 4XY 0.00004 -0.00008 -0.02012 0.00061 -0.00077 59 4XZ -0.00002 0.00005 -0.00375 -0.00071 -0.00003 60 4YZ -0.00011 0.00058 -0.00049 -0.00135 0.02278 61 7 H 1S -0.05921 0.11624 0.22583 -0.15462 -0.00797 62 2S -0.01075 0.03052 0.15000 -0.10184 -0.00842 63 3PX 0.00489 -0.00909 -0.00320 0.00725 0.00014 64 3PY -0.00300 0.00566 0.00718 0.00130 0.00124 65 3PZ -0.00044 0.00064 -0.00067 0.00193 0.00538 66 8 H 1S -0.05811 0.11351 -0.00138 0.17173 0.21127 67 2S -0.01097 0.03110 0.00129 0.12931 0.15762 68 3PX -0.00006 0.00015 0.00777 -0.00012 0.00012 69 3PY 0.00373 -0.00666 0.00003 0.00191 -0.00456 70 3PZ 0.00434 -0.00814 -0.00002 -0.00674 -0.00507 71 9 H 1S -0.05853 0.11406 -0.22909 -0.14567 -0.01672 72 2S -0.01103 0.03068 -0.17195 -0.10608 -0.01516 73 3PX -0.00486 0.00889 -0.00263 -0.00673 -0.00046 74 3PY -0.00298 0.00556 -0.00789 0.00155 0.00102 75 3PZ -0.00048 0.00069 0.00101 0.00215 0.00557 76 10 C 1S -0.00320 0.00522 -0.00874 0.00890 -0.00338 77 2S 0.00514 -0.01261 0.02016 -0.02107 0.00751 78 2PX 0.00250 -0.00657 0.00319 -0.03019 0.01402 79 2PY -0.00808 0.01866 -0.02467 0.01708 -0.03124 80 2PZ 0.00821 -0.01906 0.00678 -0.02517 0.00293 81 3S 0.01076 -0.01462 0.05377 -0.04113 0.00388 82 3PX -0.00042 0.00130 0.00376 -0.02063 0.00078 83 3PY -0.00590 0.00875 -0.01745 0.00399 -0.02246 84 3PZ 0.00891 -0.01428 -0.00721 -0.01597 0.00533 85 4XX 0.00048 -0.00164 0.00079 -0.00318 0.00277 86 4YY -0.00060 0.00091 -0.00110 0.00252 -0.00320 87 4ZZ -0.00112 0.00201 -0.00176 0.00300 -0.00110 88 4XY -0.00017 0.00029 -0.00017 -0.00101 0.00068 89 4XZ -0.00031 0.00084 -0.00030 0.00339 -0.00396 90 4YZ 0.00113 -0.00270 0.00309 -0.00531 0.00480 91 11 H 1S 0.00365 -0.00850 0.00453 -0.01649 0.00122 92 2S 0.00082 -0.00366 0.00347 -0.00244 0.01086 93 3PX 0.00005 -0.00010 0.00009 -0.00010 0.00053 94 3PY -0.00005 0.00044 -0.00045 0.00043 -0.00095 95 3PZ -0.00028 0.00031 -0.00011 0.00073 0.00094 96 12 H 1S -0.00753 0.01705 -0.01181 0.02549 -0.02234 97 2S -0.00705 0.01778 -0.02742 0.04121 -0.02789 98 3PX -0.00017 0.00027 0.00008 -0.00034 -0.00005 99 3PY 0.00009 -0.00024 -0.00041 -0.00003 -0.00002 100 3PZ 0.00004 0.00002 0.00004 -0.00001 -0.00032 101 13 H 1S 0.00388 -0.00854 0.01219 -0.00532 0.01019 102 2S 0.00126 -0.00433 -0.00424 -0.01008 0.00612 103 3PX 0.00021 -0.00053 0.00050 -0.00065 0.00051 104 3PY 0.00015 -0.00011 0.00085 0.00072 -0.00021 105 3PZ -0.00012 -0.00010 -0.00041 -0.00074 0.00023 106 14 C 1S -0.00281 0.00395 0.00577 0.00793 -0.00254 107 2S 0.00452 -0.01088 -0.01471 -0.02011 0.00667 108 2PX -0.00744 0.01551 0.02165 0.02942 -0.02159 109 2PY -0.00516 0.01313 0.01582 0.01611 -0.02720 110 2PZ 0.00778 -0.01686 -0.00678 -0.02654 0.00436 111 3S 0.00958 -0.01008 -0.04458 -0.03461 -0.00112 112 3PX -0.00351 0.00647 0.02754 0.02014 -0.00666 113 3PY -0.00372 0.00376 0.01361 -0.00256 -0.01905 114 3PZ 0.00909 -0.01363 -0.00201 -0.01226 0.00447 115 4XX 0.00023 -0.00112 -0.00023 -0.00340 0.00266 116 4YY -0.00048 0.00058 -0.00027 0.00299 -0.00293 117 4ZZ -0.00099 0.00169 0.00131 0.00295 -0.00096 118 4XY 0.00017 -0.00014 0.00054 0.00085 -0.00121 119 4XZ 0.00056 -0.00163 -0.00187 -0.00305 0.00418 120 4YZ 0.00100 -0.00205 -0.00207 -0.00552 0.00471 121 15 H 1S -0.00570 0.01238 0.00525 0.02757 -0.02166 122 2S -0.00539 0.01308 0.01274 0.04606 -0.02836 123 3PX 0.00007 -0.00010 0.00060 0.00034 -0.00018 124 3PY 0.00008 -0.00020 0.00019 0.00003 0.00005 125 3PZ 0.00006 0.00003 -0.00008 0.00019 -0.00041 126 16 H 1S 0.00400 -0.00758 -0.00436 -0.01680 0.00372 127 2S 0.00088 -0.00256 0.00067 -0.00417 0.01426 128 3PX -0.00011 0.00016 0.00013 0.00004 -0.00069 129 3PY 0.00001 0.00034 0.00009 0.00052 -0.00095 130 3PZ -0.00032 0.00037 0.00022 0.00070 0.00080 131 17 O 1S -0.00154 0.00400 0.00708 -0.00157 -0.00097 132 2S 0.00357 -0.00871 -0.01822 0.00494 0.00362 133 2PX -0.00365 0.00835 0.01168 0.00125 -0.00711 134 2PY -0.00388 0.00760 0.01855 -0.01656 0.00804 135 2PZ 0.00378 -0.01528 -0.02520 0.01306 -0.00302 136 3S 0.00413 -0.01417 -0.02530 0.00384 -0.00161 137 3PX -0.00284 0.00643 0.00325 0.00438 -0.00148 138 3PY -0.00329 0.00550 0.01210 -0.01373 0.00665 139 3PZ 0.00147 -0.00919 -0.01903 0.01150 -0.00311 140 4XX 0.00024 -0.00045 -0.00157 -0.00060 0.00114 141 4YY -0.00048 0.00116 0.00113 -0.00019 0.00017 142 4ZZ -0.00025 0.00064 -0.00020 0.00102 0.00055 143 4XY -0.00054 0.00098 0.00161 -0.00020 -0.00028 144 4XZ 0.00006 -0.00017 -0.00114 0.00054 0.00020 145 4YZ 0.00029 -0.00120 -0.00232 0.00001 0.00042 146 18 H 1S -0.00169 0.00376 0.00876 -0.00465 -0.00086 147 2S -0.00096 0.00227 0.00853 -0.00675 -0.00077 148 3PX -0.00003 -0.00003 -0.00050 0.00018 0.00015 149 3PY -0.00013 0.00022 0.00043 -0.00033 0.00028 150 3PZ 0.00020 -0.00058 -0.00102 0.00041 -0.00002 51 52 53 54 55 51 3S 0.29841 52 3PX 0.00256 0.09533 53 3PY -0.01126 -0.00803 0.08112 54 3PZ 0.01185 0.00184 0.02766 0.04573 55 4XX -0.00334 -0.00031 -0.00766 -0.00210 0.00138 56 4YY -0.00661 0.00035 0.00161 0.00069 0.00013 57 4ZZ -0.01015 -0.00014 0.00715 0.00042 -0.00072 58 4XY -0.00032 -0.00948 0.00068 -0.00036 0.00004 59 4XZ 0.00010 -0.00139 -0.00023 -0.00011 0.00003 60 4YZ 0.00455 -0.00022 0.00160 0.00714 0.00024 61 7 H 1S 0.12177 0.10542 -0.07043 -0.01232 0.00439 62 2S 0.03615 0.07036 -0.04253 -0.01018 0.00425 63 3PX -0.00894 -0.00150 0.00340 0.00046 -0.00012 64 3PY 0.00519 0.00331 0.00066 0.00053 -0.00021 65 3PZ 0.00119 -0.00032 0.00104 0.00199 -0.00008 66 8 H 1S 0.11252 -0.00234 0.08706 0.08381 -0.01014 67 2S 0.03030 -0.00076 0.06377 0.06374 -0.00661 68 3PX 0.00016 0.00359 -0.00030 0.00012 -0.00003 69 3PY -0.00699 -0.00001 0.00039 -0.00139 0.00002 70 3PZ -0.00722 0.00008 -0.00306 -0.00225 0.00052 71 9 H 1S 0.11605 -0.10487 -0.05589 -0.01860 0.00542 72 2S 0.03435 -0.07847 -0.04012 -0.01431 0.00536 73 3PX 0.00871 -0.00118 -0.00281 -0.00066 0.00013 74 3PY 0.00492 -0.00367 0.00090 0.00042 -0.00018 75 3PZ 0.00125 0.00043 0.00129 0.00202 -0.00009 76 10 C 1S 0.00976 -0.00917 0.00759 -0.00007 -0.00108 77 2S -0.01253 0.01504 -0.01217 -0.00068 0.00190 78 2PX 0.00312 0.00747 -0.02176 -0.00068 0.00054 79 2PY 0.03670 -0.01734 0.00651 -0.02121 -0.00260 80 2PZ -0.05095 -0.00376 -0.01653 0.00455 0.00166 81 3S -0.00617 0.02819 -0.01776 -0.00613 0.00309 82 3PX 0.00829 0.00369 -0.01050 -0.00464 0.00054 83 3PY 0.01225 -0.00948 -0.00071 -0.01117 -0.00127 84 3PZ -0.02475 -0.00670 -0.00675 0.00255 0.00120 85 4XX -0.00267 0.00034 -0.00175 0.00144 0.00026 86 4YY -0.00041 -0.00037 0.00106 -0.00055 -0.00021 87 4ZZ 0.00315 -0.00123 0.00162 -0.00081 -0.00025 88 4XY 0.00130 -0.00066 0.00050 -0.00026 0.00016 89 4XZ -0.00057 -0.00024 0.00085 -0.00115 -0.00020 90 4YZ -0.00329 0.00122 -0.00221 0.00174 0.00033 91 11 H 1S -0.01729 -0.00118 -0.01042 -0.00250 0.00067 92 2S -0.01173 -0.00143 -0.00342 0.00366 -0.00022 93 3PX -0.00009 0.00010 -0.00023 0.00012 -0.00001 94 3PY 0.00108 -0.00020 0.00031 -0.00042 -0.00005 95 3PZ 0.00024 -0.00008 0.00050 0.00057 -0.00003 96 12 H 1S 0.03776 -0.00199 0.01204 -0.01398 -0.00198 97 2S 0.03251 -0.01122 0.02041 -0.01315 -0.00274 98 3PX 0.00073 0.00012 -0.00014 -0.00021 -0.00001 99 3PY -0.00075 -0.00044 -0.00006 0.00007 -0.00001 100 3PZ 0.00036 0.00013 -0.00013 -0.00034 -0.00001 101 13 H 1S -0.01894 0.00605 0.00144 0.00804 0.00181 102 2S -0.01240 -0.00273 -0.00150 0.00524 0.00151 103 3PX -0.00095 0.00042 -0.00028 0.00031 0.00009 104 3PY -0.00012 0.00035 0.00032 -0.00007 -0.00003 105 3PZ -0.00059 -0.00032 -0.00037 0.00012 0.00004 106 14 C 1S 0.00899 0.00805 0.00755 0.00036 -0.00109 107 2S -0.01015 -0.01225 -0.01319 -0.00125 0.00204 108 2PX 0.03073 0.01712 0.01155 -0.00643 -0.00228 109 2PY 0.01199 0.01051 0.01596 -0.01848 -0.00218 110 2PZ -0.05409 0.00244 -0.02869 0.00944 0.00182 111 3S -0.00903 -0.02356 -0.01227 -0.00775 0.00292 112 3PX 0.01125 0.01430 0.00278 0.00159 -0.00183 113 3PY 0.00247 0.00710 -0.00117 -0.00928 -0.00059 114 3PZ -0.02220 0.00213 -0.00732 0.00338 0.00117 115 4XX -0.00028 0.00012 -0.00323 0.00155 0.00014 116 4YY -0.00131 -0.00029 0.00198 -0.00052 -0.00012 117 4ZZ 0.00161 0.00081 0.00224 -0.00071 -0.00024 118 4XY -0.00238 -0.00057 -0.00056 0.00037 -0.00016 119 4XZ 0.00135 -0.00064 0.00116 0.00076 0.00030 120 4YZ -0.00450 -0.00106 -0.00454 0.00232 0.00024 121 15 H 1S 0.03151 -0.00067 0.02742 -0.01657 -0.00150 122 2S 0.03042 0.00510 0.03804 -0.01651 -0.00230 123 3PX -0.00038 0.00032 -0.00013 0.00007 -0.00003 124 3PY -0.00089 0.00030 -0.00011 0.00019 -0.00001 125 3PZ 0.00005 -0.00018 0.00022 -0.00039 -0.00001 126 16 H 1S -0.03099 -0.00115 -0.01645 0.00210 0.00081 127 2S -0.02614 0.00063 -0.01136 0.00846 -0.00021 128 3PX 0.00059 0.00017 0.00023 -0.00030 0.00000 129 3PY 0.00088 0.00005 0.00059 -0.00045 -0.00006 130 3PZ 0.00069 0.00016 0.00035 0.00048 -0.00005 131 17 O 1S 0.00591 0.00239 -0.00692 0.00112 -0.00056 132 2S -0.01060 -0.00640 0.01371 -0.00154 0.00142 133 2PX 0.01196 0.00505 -0.00474 -0.00361 -0.00248 134 2PY 0.04214 0.01134 -0.03495 0.00801 -0.00126 135 2PZ 0.02657 -0.00375 0.05604 -0.01337 0.00260 136 3S -0.02580 -0.00873 0.02318 -0.00681 0.00222 137 3PX 0.00783 0.00059 -0.00137 -0.00021 -0.00147 138 3PY 0.02743 0.00717 -0.02401 0.00552 -0.00072 139 3PZ 0.02400 -0.00352 0.04291 -0.01066 0.00174 140 4XX -0.00082 -0.00099 -0.00018 0.00050 0.00010 141 4YY 0.00334 0.00068 -0.00191 0.00041 -0.00017 142 4ZZ 0.00038 -0.00014 0.00050 0.00034 -0.00007 143 4XY 0.00107 0.00073 -0.00037 -0.00003 -0.00013 144 4XZ 0.00027 -0.00067 0.00040 0.00000 -0.00003 145 4YZ -0.00003 -0.00071 0.00183 -0.00023 0.00015 146 18 H 1S 0.01336 0.00457 -0.00962 0.00008 -0.00110 147 2S 0.00634 0.00339 -0.00767 0.00005 -0.00042 148 3PX -0.00107 -0.00043 0.00056 0.00006 0.00006 149 3PY 0.00070 0.00022 -0.00064 0.00027 0.00001 150 3PZ 0.00080 -0.00022 0.00182 -0.00041 0.00009 56 57 58 59 60 56 4YY 0.00056 57 4ZZ 0.00029 0.00166 58 4XY -0.00004 0.00002 0.00116 59 4XZ -0.00001 -0.00004 -0.00003 0.00023 60 4YZ -0.00010 -0.00047 -0.00002 0.00001 0.00179 61 7 H 1S -0.00352 -0.00959 -0.01083 -0.00120 0.00067 62 2S -0.00123 -0.00555 -0.00780 -0.00045 0.00031 63 3PX 0.00026 0.00052 0.00015 0.00001 -0.00004 64 3PY -0.00010 -0.00006 -0.00033 -0.00006 0.00003 65 3PZ 0.00002 -0.00002 0.00003 0.00000 0.00034 66 8 H 1S -0.00058 0.00234 -0.00016 -0.00024 0.01201 67 2S 0.00038 0.00354 -0.00024 -0.00019 0.00942 68 3PX 0.00001 0.00000 -0.00035 -0.00006 0.00000 69 3PY 0.00015 0.00031 0.00001 -0.00001 -0.00031 70 3PZ 0.00010 -0.00007 0.00000 0.00001 -0.00022 71 9 H 1S -0.00433 -0.00954 0.01080 0.00182 0.00082 72 2S -0.00186 -0.00609 0.00856 0.00101 0.00042 73 3PX -0.00027 -0.00049 0.00011 0.00004 0.00003 74 3PY -0.00012 -0.00006 0.00036 0.00006 0.00004 75 3PZ 0.00002 -0.00001 -0.00006 -0.00001 0.00035 76 10 C 1S -0.00067 0.00048 0.00115 -0.00039 -0.00011 77 2S 0.00112 -0.00165 -0.00273 0.00099 0.00009 78 2PX 0.00303 -0.00242 -0.00415 0.00385 -0.00106 79 2PY -0.00267 0.00304 0.00498 -0.00360 0.00134 80 2PZ 0.00119 -0.00120 -0.00298 0.00051 -0.00018 81 3S 0.00009 -0.00274 -0.00354 -0.00017 0.00156 82 3PX 0.00047 -0.00128 -0.00154 0.00124 0.00024 83 3PY -0.00101 0.00168 0.00195 -0.00094 -0.00042 84 3PZ 0.00042 -0.00053 -0.00100 0.00030 0.00036 85 4XX 0.00031 -0.00035 -0.00006 0.00004 -0.00012 86 4YY -0.00013 0.00035 -0.00006 0.00013 -0.00021 87 4ZZ -0.00021 0.00024 0.00031 -0.00020 0.00015 88 4XY -0.00022 -0.00013 0.00038 -0.00036 0.00034 89 4XZ 0.00011 0.00007 0.00000 0.00000 -0.00037 90 4YZ -0.00004 -0.00013 -0.00026 0.00001 0.00043 91 11 H 1S -0.00033 0.00023 -0.00092 -0.00059 0.00128 92 2S -0.00067 0.00104 -0.00037 -0.00054 0.00176 93 3PX 0.00004 -0.00002 -0.00006 0.00006 0.00002 94 3PY -0.00005 0.00005 0.00011 -0.00003 -0.00003 95 3PZ 0.00001 -0.00001 0.00001 0.00003 0.00002 96 12 H 1S -0.00114 0.00174 0.00254 -0.00106 -0.00041 97 2S -0.00096 0.00243 0.00295 -0.00081 -0.00132 98 3PX 0.00003 -0.00003 -0.00006 0.00005 -0.00002 99 3PY -0.00001 0.00003 0.00001 -0.00002 0.00002 100 3PZ -0.00002 0.00003 0.00003 -0.00003 0.00002 101 13 H 1S -0.00006 -0.00109 -0.00005 -0.00075 0.00039 102 2S -0.00010 -0.00114 0.00120 -0.00088 0.00024 103 3PX 0.00004 -0.00007 -0.00008 0.00004 -0.00001 104 3PY -0.00003 0.00006 0.00000 -0.00007 0.00001 105 3PZ 0.00001 -0.00004 -0.00003 0.00001 0.00001 106 14 C 1S -0.00064 0.00030 -0.00107 0.00038 -0.00020 107 2S 0.00097 -0.00138 0.00272 -0.00106 0.00030 108 2PX -0.00278 0.00325 -0.00526 0.00396 0.00050 109 2PY -0.00218 0.00247 -0.00454 0.00364 0.00106 110 2PZ 0.00084 -0.00127 0.00287 -0.00034 0.00035 111 3S -0.00037 -0.00218 0.00311 0.00019 0.00164 112 3PX -0.00045 0.00188 -0.00246 0.00093 -0.00071 113 3PY -0.00072 0.00105 -0.00182 0.00111 -0.00046 114 3PZ 0.00027 -0.00035 0.00123 -0.00022 0.00041 115 4XX 0.00033 -0.00032 0.00009 -0.00006 -0.00018 116 4YY -0.00017 0.00034 0.00007 -0.00010 -0.00015 117 4ZZ -0.00018 0.00021 -0.00029 0.00019 0.00012 118 4XY 0.00016 0.00015 0.00042 -0.00042 -0.00034 119 4XZ -0.00012 -0.00004 0.00008 -0.00001 0.00036 120 4YZ -0.00005 -0.00015 0.00014 0.00005 0.00047 121 15 H 1S -0.00087 0.00171 -0.00195 0.00083 -0.00076 122 2S -0.00074 0.00255 -0.00206 0.00054 -0.00176 123 3PX -0.00002 0.00005 -0.00009 0.00005 0.00001 124 3PY -0.00002 0.00003 -0.00001 0.00002 0.00002 125 3PZ -0.00002 0.00004 -0.00002 0.00003 0.00001 126 16 H 1S -0.00042 0.00002 0.00071 0.00079 0.00168 127 2S -0.00073 0.00078 -0.00019 0.00082 0.00225 128 3PX -0.00004 0.00003 -0.00006 0.00005 -0.00003 129 3PY -0.00004 0.00005 -0.00009 0.00004 -0.00004 130 3PZ 0.00001 -0.00001 -0.00002 -0.00003 0.00001 131 17 O 1S 0.00015 0.00009 -0.00013 -0.00007 -0.00012 132 2S -0.00026 -0.00013 0.00053 0.00014 0.00039 133 2PX 0.00017 0.00069 0.00045 -0.00090 -0.00075 134 2PY 0.00043 -0.00058 -0.00073 0.00074 -0.00053 135 2PZ -0.00006 0.00069 0.00226 -0.00095 -0.00122 136 3S -0.00028 -0.00019 -0.00011 0.00072 0.00049 137 3PX 0.00008 0.00046 0.00075 -0.00077 -0.00035 138 3PY 0.00044 -0.00066 -0.00033 0.00031 -0.00035 139 3PZ -0.00011 0.00057 0.00148 -0.00066 -0.00097 140 4XX 0.00007 -0.00011 0.00027 -0.00017 0.00001 141 4YY -0.00002 0.00004 -0.00007 0.00009 -0.00002 142 4ZZ -0.00001 0.00002 0.00001 -0.00001 0.00003 143 4XY 0.00000 0.00001 -0.00002 -0.00007 -0.00004 144 4XZ 0.00000 0.00004 0.00001 0.00002 0.00002 145 4YZ 0.00001 0.00002 0.00018 -0.00003 0.00000 146 18 H 1S 0.00019 0.00005 0.00031 -0.00051 -0.00050 147 2S 0.00016 -0.00022 0.00027 -0.00057 -0.00027 148 3PX 0.00001 -0.00002 0.00005 -0.00004 0.00002 149 3PY 0.00000 -0.00002 -0.00005 0.00004 0.00001 150 3PZ 0.00000 0.00002 0.00008 -0.00003 -0.00003 61 62 63 64 65 61 7 H 1S 0.21166 62 2S 0.12659 0.08857 63 3PX -0.00735 -0.00332 0.00042 64 3PY 0.00518 0.00285 -0.00017 0.00024 65 3PZ -0.00082 -0.00089 0.00000 0.00000 0.00010 66 8 H 1S -0.02177 -0.03234 -0.00041 0.00309 0.00376 67 2S -0.03490 -0.02929 0.00116 0.00133 0.00277 68 3PX 0.00398 0.00259 -0.00006 0.00013 -0.00001 69 3PY -0.00309 -0.00113 0.00022 -0.00012 -0.00007 70 3PZ -0.00041 0.00103 0.00012 -0.00018 -0.00010 71 9 H 1S -0.02247 -0.03233 -0.00412 -0.00228 -0.00010 72 2S -0.03750 -0.02935 -0.00144 -0.00266 -0.00019 73 3PX 0.00425 0.00152 -0.00035 0.00009 -0.00001 74 3PY -0.00259 -0.00259 -0.00008 -0.00002 0.00004 75 3PZ 0.00006 -0.00005 0.00001 0.00005 0.00009 76 10 C 1S -0.00792 -0.00587 -0.00001 -0.00004 0.00013 77 2S 0.01818 0.01596 -0.00012 0.00014 -0.00026 78 2PX 0.02100 0.02339 -0.00045 0.00003 -0.00007 79 2PY -0.02530 -0.03683 0.00007 -0.00012 -0.00031 80 2PZ 0.01225 0.02567 0.00001 -0.00032 0.00014 81 3S 0.03952 0.02941 -0.00047 0.00056 -0.00058 82 3PX 0.01311 0.01157 -0.00037 0.00012 -0.00021 83 3PY -0.01187 -0.01547 -0.00005 -0.00016 -0.00024 84 3PZ 0.00039 0.01023 0.00021 -0.00038 0.00009 85 4XX 0.00149 0.00200 -0.00003 -0.00003 0.00004 86 4YY -0.00107 -0.00055 0.00003 0.00002 -0.00004 87 4ZZ -0.00207 -0.00262 0.00002 0.00002 0.00000 88 4XY -0.00050 -0.00119 -0.00001 -0.00002 0.00001 89 4XZ -0.00100 -0.00064 0.00004 0.00001 -0.00005 90 4YZ 0.00274 0.00272 -0.00004 -0.00001 0.00007 91 11 H 1S 0.00528 0.00657 -0.00003 -0.00010 0.00000 92 2S -0.00003 0.00015 0.00001 -0.00002 0.00030 93 3PX 0.00019 0.00024 0.00000 0.00000 0.00000 94 3PY -0.00047 -0.00070 0.00000 0.00000 -0.00001 95 3PZ -0.00015 0.00001 0.00000 0.00001 0.00002 96 12 H 1S -0.01538 -0.02540 0.00015 0.00022 -0.00044 97 2S -0.02758 -0.02961 0.00054 0.00007 -0.00039 98 3PX 0.00041 0.00038 -0.00001 0.00001 -0.00001 99 3PY -0.00029 0.00002 0.00001 -0.00001 0.00001 100 3PZ -0.00010 -0.00040 0.00000 0.00000 -0.00001 101 13 H 1S 0.00532 0.00666 0.00006 -0.00003 0.00010 102 2S -0.00107 0.00055 -0.00007 -0.00027 0.00014 103 3PX 0.00051 0.00062 0.00000 0.00000 0.00000 104 3PY -0.00003 -0.00022 0.00001 0.00001 0.00000 105 3PZ 0.00014 0.00037 -0.00001 -0.00001 0.00001 106 14 C 1S 0.00250 0.00235 -0.00012 0.00014 -0.00018 107 2S -0.00632 -0.00813 -0.00005 -0.00066 0.00040 108 2PX 0.00973 -0.00346 -0.00013 0.00052 0.00001 109 2PY 0.01219 0.02357 0.00003 0.00105 -0.00074 110 2PZ -0.00346 -0.01067 -0.00009 -0.00067 0.00016 111 3S -0.01451 -0.00801 0.00001 -0.00105 0.00014 112 3PX 0.00845 -0.00320 -0.00037 0.00025 0.00035 113 3PY 0.01046 0.01040 -0.00021 0.00037 -0.00037 114 3PZ -0.00242 -0.00197 0.00029 -0.00022 0.00003 115 4XX 0.00056 -0.00123 -0.00012 -0.00013 0.00012 116 4YY -0.00105 0.00006 0.00012 0.00008 -0.00012 117 4ZZ 0.00049 0.00131 0.00002 0.00010 -0.00004 118 4XY -0.00107 -0.00116 -0.00004 -0.00003 0.00003 119 4XZ -0.00008 0.00130 0.00008 0.00001 0.00003 120 4YZ -0.00025 -0.00143 -0.00011 -0.00017 0.00010 121 15 H 1S 0.00086 0.01279 0.00052 0.00091 -0.00055 122 2S -0.00138 0.01277 0.00100 0.00132 -0.00079 123 3PX 0.00018 -0.00001 0.00000 0.00000 0.00000 124 3PY 0.00001 0.00006 0.00001 0.00000 -0.00001 125 3PZ -0.00004 0.00025 0.00001 0.00001 -0.00001 126 16 H 1S -0.00028 -0.00129 -0.00016 -0.00031 0.00006 127 2S -0.00042 -0.00235 -0.00019 -0.00015 0.00018 128 3PX 0.00020 0.00018 0.00000 0.00001 -0.00001 129 3PY 0.00009 0.00036 0.00000 0.00002 -0.00002 130 3PZ -0.00003 -0.00023 -0.00001 0.00001 0.00001 131 17 O 1S 0.00302 -0.00633 -0.00069 -0.00042 0.00056 132 2S -0.00847 0.00839 0.00157 0.00056 -0.00099 133 2PX 0.00192 -0.00569 -0.00112 -0.00028 0.00065 134 2PY 0.00887 -0.04085 -0.00260 -0.00181 0.00254 135 2PZ -0.01380 0.02329 0.00289 0.00155 -0.00082 136 3S -0.00802 0.02784 0.00254 0.00123 -0.00207 137 3PX -0.00205 -0.00714 -0.00062 -0.00022 0.00048 138 3PY 0.00697 -0.02526 -0.00177 -0.00117 0.00164 139 3PZ -0.01012 0.01747 0.00210 0.00117 -0.00061 140 4XX -0.00095 -0.00067 0.00002 -0.00003 0.00001 141 4YY 0.00040 -0.00294 -0.00018 -0.00011 0.00018 142 4ZZ -0.00030 -0.00025 -0.00001 0.00001 0.00002 143 4XY 0.00088 0.00014 -0.00009 0.00001 0.00003 144 4XZ -0.00079 -0.00039 0.00002 -0.00002 0.00000 145 4YZ -0.00127 0.00040 0.00013 0.00003 -0.00002 146 18 H 1S 0.00267 -0.01096 -0.00091 -0.00047 0.00073 147 2S 0.00432 -0.00437 -0.00066 -0.00026 0.00041 148 3PX -0.00017 0.00079 0.00004 0.00003 -0.00004 149 3PY 0.00034 -0.00060 -0.00005 -0.00003 0.00004 150 3PZ -0.00058 0.00068 0.00010 0.00004 -0.00002 66 67 68 69 70 66 8 H 1S 0.21465 67 2S 0.14342 0.10645 68 3PX 0.00005 0.00007 0.00014 69 3PY -0.00399 -0.00183 0.00000 0.00021 70 3PZ -0.00798 -0.00460 0.00000 0.00019 0.00038 71 9 H 1S -0.02245 -0.03785 -0.00399 -0.00306 -0.00038 72 2S -0.03673 -0.03418 -0.00303 -0.00117 0.00116 73 3PX 0.00039 -0.00123 -0.00004 -0.00021 -0.00012 74 3PY 0.00306 0.00127 -0.00014 -0.00012 -0.00018 75 3PZ 0.00396 0.00290 0.00002 -0.00007 -0.00011 76 10 C 1S 0.00396 0.00094 0.00010 -0.00017 -0.00021 77 2S -0.00949 -0.00446 0.00011 0.00014 0.00056 78 2PX -0.00965 -0.00543 0.00016 -0.00023 0.00055 79 2PY 0.00507 0.00931 -0.00072 0.00075 -0.00067 80 2PZ -0.01346 0.00129 -0.00041 0.00085 0.00042 81 3S -0.01819 -0.00986 0.00066 0.00019 0.00101 82 3PX -0.00682 -0.00408 0.00008 -0.00009 0.00030 83 3PY -0.00346 0.00015 -0.00041 0.00037 -0.00017 84 3PZ -0.00735 0.00021 -0.00040 0.00037 0.00041 85 4XX -0.00106 -0.00106 0.00003 -0.00006 0.00008 86 4YY -0.00012 -0.00006 -0.00001 0.00003 -0.00004 87 4ZZ 0.00176 0.00135 -0.00004 0.00002 -0.00010 88 4XY 0.00032 0.00017 -0.00001 -0.00001 0.00000 89 4XZ -0.00080 -0.00092 -0.00001 0.00007 -0.00004 90 4YZ 0.00000 0.00128 0.00003 0.00000 0.00008 91 11 H 1S -0.00405 0.00715 -0.00038 0.00068 0.00013 92 2S 0.00798 0.01444 -0.00020 0.00042 -0.00027 93 3PX 0.00020 0.00028 0.00000 0.00000 0.00000 94 3PY -0.00016 -0.00033 0.00001 -0.00001 0.00000 95 3PZ 0.00076 0.00032 0.00001 -0.00003 -0.00002 96 12 H 1S 0.00555 -0.00038 -0.00012 0.00002 -0.00049 97 2S 0.00803 0.00019 -0.00040 0.00014 -0.00073 98 3PX -0.00009 -0.00016 0.00000 -0.00001 0.00000 99 3PY -0.00001 0.00025 -0.00001 0.00002 0.00000 100 3PZ -0.00005 0.00012 -0.00001 0.00001 0.00000 101 13 H 1S -0.00175 -0.00331 0.00016 -0.00017 0.00027 102 2S -0.00374 -0.00472 -0.00008 -0.00021 0.00028 103 3PX -0.00029 -0.00026 0.00001 -0.00001 0.00002 104 3PY 0.00020 0.00023 0.00001 0.00002 -0.00001 105 3PZ -0.00016 0.00005 -0.00002 0.00001 0.00000 106 14 C 1S 0.00344 0.00013 -0.00021 -0.00019 -0.00015 107 2S -0.00879 -0.00305 0.00003 0.00016 0.00048 108 2PX 0.01013 0.00796 0.00053 0.00029 -0.00081 109 2PY 0.00321 0.00554 0.00062 0.00066 -0.00040 110 2PZ -0.01208 0.00411 0.00044 0.00087 0.00032 111 3S -0.01605 -0.00859 -0.00046 0.00021 0.00084 112 3PX 0.00710 0.00513 0.00054 0.00012 -0.00052 113 3PY -0.00703 -0.00310 0.00036 0.00030 0.00009 114 3PZ -0.00638 0.00027 0.00015 0.00033 0.00038 115 4XX -0.00106 -0.00098 -0.00002 -0.00007 0.00006 116 4YY 0.00014 0.00012 -0.00002 0.00003 -0.00003 117 4ZZ 0.00163 0.00110 0.00003 0.00002 -0.00008 118 4XY -0.00059 -0.00042 0.00000 0.00002 0.00000 119 4XZ 0.00070 0.00043 -0.00006 -0.00009 0.00008 120 4YZ 0.00021 0.00198 0.00001 0.00002 0.00004 121 15 H 1S 0.00409 -0.00416 -0.00003 -0.00007 -0.00027 122 2S 0.00697 -0.00413 0.00001 0.00002 -0.00050 123 3PX 0.00007 0.00023 0.00002 0.00001 -0.00001 124 3PY 0.00007 0.00028 0.00001 0.00001 0.00000 125 3PZ -0.00003 0.00007 0.00001 0.00001 0.00000 126 16 H 1S -0.00266 0.00951 0.00047 0.00071 0.00006 127 2S 0.00983 0.01815 0.00042 0.00049 -0.00039 128 3PX -0.00026 -0.00031 0.00000 0.00000 0.00001 129 3PY -0.00017 -0.00038 -0.00001 0.00000 0.00000 130 3PZ 0.00070 0.00026 -0.00001 -0.00003 -0.00002 131 17 O 1S 0.00017 0.00016 0.00023 0.00007 -0.00015 132 2S 0.00081 0.00109 -0.00046 -0.00010 0.00020 133 2PX -0.00005 0.00014 0.00018 0.00007 -0.00020 134 2PY -0.00198 -0.00148 0.00049 -0.00026 -0.00023 135 2PZ -0.00467 -0.01745 -0.00100 -0.00064 0.00090 136 3S -0.00315 -0.00109 -0.00066 0.00002 0.00050 137 3PX 0.00310 0.00184 0.00005 0.00000 -0.00025 138 3PY -0.00174 -0.00159 0.00030 -0.00022 -0.00012 139 3PZ -0.00260 -0.01326 -0.00079 -0.00054 0.00062 140 4XX 0.00001 -0.00009 -0.00004 -0.00002 0.00001 141 4YY 0.00036 0.00025 0.00004 -0.00001 -0.00005 142 4ZZ 0.00088 0.00048 0.00000 -0.00001 -0.00004 143 4XY 0.00010 -0.00007 0.00002 -0.00001 -0.00002 144 4XZ 0.00025 0.00013 -0.00003 0.00000 0.00000 145 4YZ -0.00024 -0.00045 -0.00005 -0.00001 0.00005 146 18 H 1S -0.00156 -0.00090 0.00014 -0.00007 -0.00007 147 2S -0.00262 -0.00190 0.00015 -0.00004 0.00003 148 3PX 0.00015 0.00003 -0.00001 0.00000 0.00000 149 3PY 0.00005 -0.00001 0.00001 -0.00001 -0.00001 150 3PZ -0.00014 -0.00054 -0.00004 -0.00002 0.00003 71 72 73 74 75 71 9 H 1S 0.21429 72 2S 0.14182 0.10407 73 3PX 0.00692 0.00360 0.00037 74 3PY 0.00554 0.00318 0.00018 0.00025 75 3PZ -0.00109 -0.00096 -0.00002 0.00001 0.00010 76 10 C 1S 0.00386 0.00135 0.00028 0.00007 -0.00004 77 2S -0.00864 -0.00468 -0.00030 -0.00049 0.00011 78 2PX -0.00098 -0.00994 0.00093 -0.00094 0.00055 79 2PY 0.01583 0.00355 0.00065 0.00047 -0.00016 80 2PZ -0.00407 -0.00105 -0.00007 -0.00041 0.00008 81 3S -0.01904 -0.01255 -0.00033 -0.00122 0.00008 82 3PX 0.00267 -0.00294 0.00058 -0.00041 0.00012 83 3PY 0.01077 0.00377 0.00046 0.00028 -0.00022 84 3PZ 0.00288 0.00379 -0.00005 -0.00013 0.00008 85 4XX 0.00054 0.00137 0.00001 -0.00004 0.00002 86 4YY -0.00045 -0.00077 -0.00001 0.00004 -0.00004 87 4ZZ 0.00066 -0.00016 0.00003 0.00006 0.00000 88 4XY 0.00130 0.00160 -0.00002 0.00004 -0.00002 89 4XZ -0.00068 -0.00061 -0.00003 0.00003 -0.00006 90 4YZ -0.00088 -0.00025 -0.00001 -0.00011 0.00007 91 11 H 1S -0.00121 -0.00262 0.00008 -0.00029 0.00017 92 2S -0.00384 -0.00483 -0.00001 -0.00014 0.00031 93 3PX -0.00019 -0.00033 0.00001 -0.00001 0.00002 94 3PY 0.00031 0.00016 0.00001 0.00001 -0.00002 95 3PZ -0.00008 -0.00001 0.00000 0.00001 0.00001 96 12 H 1S 0.00461 -0.00131 0.00013 0.00045 -0.00021 97 2S 0.00701 0.00069 0.00003 0.00081 -0.00029 98 3PX 0.00004 -0.00023 0.00002 -0.00001 0.00001 99 3PY 0.00010 0.00006 0.00000 0.00000 0.00000 100 3PZ 0.00001 -0.00008 0.00000 0.00000 0.00000 101 13 H 1S -0.00344 0.00703 -0.00071 0.00015 -0.00019 102 2S 0.00856 0.01435 -0.00025 0.00033 -0.00025 103 3PX -0.00018 0.00016 -0.00002 0.00000 0.00000 104 3PY -0.00067 -0.00042 -0.00003 -0.00001 0.00000 105 3PZ 0.00039 0.00027 0.00001 0.00001 0.00000 106 14 C 1S -0.00642 -0.00547 0.00008 -0.00004 0.00017 107 2S 0.01585 0.01602 -0.00003 0.00016 -0.00033 108 2PX -0.02965 -0.03951 -0.00034 -0.00018 -0.00004 109 2PY -0.02071 -0.02833 0.00001 -0.00006 -0.00031 110 2PZ 0.01213 0.02028 -0.00005 -0.00034 0.00011 111 3S 0.03470 0.02972 0.00028 0.00067 -0.00071 112 3PX -0.02343 -0.02409 -0.00033 -0.00033 0.00016 113 3PY -0.00877 -0.01136 0.00010 -0.00024 -0.00024 114 3PZ 0.00293 0.00900 -0.00019 -0.00029 0.00008 115 4XX 0.00146 0.00166 0.00005 -0.00003 0.00004 116 4YY -0.00074 -0.00044 -0.00004 0.00002 -0.00003 117 4ZZ -0.00184 -0.00225 -0.00001 0.00002 0.00001 118 4XY 0.00043 0.00143 0.00000 0.00002 -0.00002 119 4XZ 0.00151 0.00177 0.00002 -0.00001 0.00006 120 4YZ 0.00221 0.00163 0.00004 -0.00002 0.00006 121 15 H 1S -0.01236 -0.01657 -0.00015 0.00028 -0.00042 122 2S -0.02199 -0.02156 -0.00043 0.00016 -0.00032 123 3PX -0.00065 -0.00067 -0.00001 -0.00001 0.00000 124 3PY -0.00022 -0.00004 -0.00001 -0.00001 0.00001 125 3PZ -0.00012 -0.00025 0.00000 0.00001 -0.00002 126 16 H 1S 0.00485 0.00452 -0.00002 -0.00010 -0.00002 127 2S -0.00234 -0.00407 -0.00007 -0.00006 0.00031 128 3PX -0.00017 -0.00027 0.00000 0.00000 -0.00001 129 3PY -0.00032 -0.00051 0.00000 0.00000 -0.00001 130 3PZ -0.00020 -0.00017 0.00000 0.00000 0.00002 131 17 O 1S -0.00170 -0.00348 0.00004 -0.00002 0.00000 132 2S 0.00474 0.00803 -0.00022 0.00011 0.00000 133 2PX -0.00187 -0.00137 0.00035 0.00007 0.00002 134 2PY -0.00255 -0.01146 0.00031 -0.00020 0.00014 135 2PZ 0.00882 0.02567 -0.00033 0.00013 0.00009 136 3S 0.00545 0.01042 -0.00021 0.00001 -0.00005 137 3PX 0.00072 0.00082 0.00017 0.00017 0.00003 138 3PY 0.00014 -0.00564 0.00029 -0.00014 0.00012 139 3PZ 0.00637 0.01765 -0.00021 0.00015 0.00005 140 4XX 0.00143 0.00176 0.00000 0.00003 0.00000 141 4YY -0.00035 -0.00116 0.00002 0.00001 0.00000 142 4ZZ -0.00002 -0.00009 0.00000 0.00002 0.00001 143 4XY -0.00032 -0.00029 0.00003 -0.00001 0.00001 144 4XZ 0.00024 0.00001 -0.00001 0.00002 0.00000 145 4YZ 0.00107 0.00175 -0.00001 0.00002 0.00001 146 18 H 1S -0.00044 -0.00110 0.00021 -0.00004 0.00004 147 2S 0.00010 0.00013 0.00016 -0.00008 0.00000 148 3PX 0.00029 0.00042 0.00000 0.00001 0.00000 149 3PY -0.00012 -0.00038 0.00000 -0.00001 0.00000 150 3PZ 0.00036 0.00089 -0.00001 0.00001 0.00000 76 77 78 79 80 76 10 C 1S 2.05245 77 2S -0.05877 0.31535 78 2PX 0.01405 -0.02341 0.35332 79 2PY -0.01024 0.01635 0.06497 0.38799 80 2PZ 0.00009 -0.00015 -0.00054 0.00042 0.43800 81 3S -0.17636 0.28434 -0.06179 0.04567 -0.00036 82 3PX 0.00137 -0.00653 0.12919 0.05721 -0.00046 83 3PY -0.00188 0.00568 0.05660 0.15804 0.00034 84 3PZ 0.00002 -0.00005 -0.00045 0.00036 0.20001 85 4XX -0.01405 -0.00803 0.00181 -0.01811 0.00015 86 4YY -0.01397 -0.00802 0.00078 -0.00417 0.00033 87 4ZZ -0.01397 -0.00786 0.00156 0.01924 -0.00046 88 4XY -0.00012 0.00058 -0.02260 0.00334 0.00001 89 4XZ 0.00000 -0.00001 0.00019 0.00001 0.00442 90 4YZ 0.00000 0.00000 0.00002 0.00040 0.02044 91 11 H 1S -0.05820 0.11351 0.01777 0.15192 0.22540 92 2S -0.01063 0.03005 0.01471 0.11098 0.16578 93 3PX 0.00051 -0.00072 0.00583 0.00209 0.00090 94 3PY 0.00311 -0.00582 0.00106 0.00106 -0.00781 95 3PZ 0.00477 -0.00872 -0.00057 -0.00682 -0.00238 96 12 H 1S -0.05820 0.11352 0.01771 0.14810 -0.22794 97 2S -0.01063 0.03006 0.01463 0.10817 -0.16763 98 3PX 0.00051 -0.00072 0.00582 0.00207 -0.00093 99 3PY 0.00303 -0.00567 0.00107 0.00130 0.00775 100 3PZ -0.00482 0.00882 0.00055 0.00676 -0.00263 101 13 H 1S -0.05868 0.11497 -0.21976 -0.16007 0.00138 102 2S -0.01170 0.03227 -0.15764 -0.11693 0.00098 103 3PX -0.00451 0.00847 -0.00562 -0.00634 0.00006 104 3PY -0.00353 0.00629 -0.00443 0.00236 0.00005 105 3PZ 0.00003 -0.00006 0.00004 0.00005 0.00758 106 14 C 1S -0.00407 0.00682 0.01491 0.00293 -0.00002 107 2S 0.00683 -0.01504 -0.03357 -0.00617 0.00003 108 2PX -0.00917 0.02222 0.04115 -0.00462 0.00004 109 2PY 0.00092 -0.00373 0.01901 -0.01415 -0.00009 110 2PZ -0.00001 0.00005 -0.00012 -0.00012 -0.02813 111 3S 0.01629 -0.02791 -0.07904 -0.03748 0.00029 112 3PX -0.00819 0.01053 0.01628 -0.00567 0.00003 113 3PY 0.00181 -0.00018 0.02300 0.00513 -0.00018 114 3PZ -0.00002 0.00001 -0.00018 -0.00022 -0.02405 115 4XX -0.00134 0.00273 0.00846 -0.00241 0.00002 116 4YY 0.00002 -0.00071 -0.00373 0.00282 -0.00003 117 4ZZ -0.00010 -0.00049 -0.00132 -0.00054 0.00000 118 4XY 0.00149 -0.00335 -0.00720 0.00123 -0.00001 119 4XZ -0.00001 0.00002 0.00005 -0.00001 0.00006 120 4YZ 0.00000 0.00001 0.00003 -0.00003 -0.00012 121 15 H 1S 0.00327 -0.00779 -0.01115 -0.00319 0.01083 122 2S 0.00051 -0.00321 -0.00169 0.00551 -0.00200 123 3PX 0.00020 0.00001 0.00037 -0.00078 0.00093 124 3PY -0.00028 0.00031 0.00048 0.00014 -0.00045 125 3PZ 0.00018 -0.00047 -0.00047 -0.00028 0.00028 126 16 H 1S 0.00326 -0.00775 -0.01110 -0.00339 -0.01081 127 2S 0.00050 -0.00317 -0.00160 0.00550 0.00187 128 3PX 0.00020 0.00001 0.00037 -0.00079 -0.00091 129 3PY -0.00028 0.00032 0.00049 0.00015 0.00045 130 3PZ -0.00018 0.00046 0.00047 0.00028 0.00027 131 17 O 1S 0.00093 -0.00309 -0.00928 0.00183 -0.00002 132 2S -0.00217 0.00604 0.01716 -0.00580 0.00006 133 2PX 0.00732 -0.01811 -0.03755 0.01193 -0.00009 134 2PY -0.00559 0.01327 0.01070 0.00671 0.00007 135 2PZ 0.00005 -0.00014 -0.00015 0.00011 0.01459 136 3S -0.00300 0.01329 0.06103 0.00290 0.00004 137 3PX 0.00595 -0.01506 -0.03362 0.00514 -0.00004 138 3PY -0.00269 0.00839 0.01205 0.00888 0.00006 139 3PZ 0.00003 -0.00010 -0.00016 0.00009 0.01399 140 4XX 0.00033 -0.00100 -0.00396 -0.00033 0.00000 141 4YY -0.00008 -0.00009 -0.00077 -0.00034 0.00000 142 4ZZ 0.00008 -0.00078 -0.00165 -0.00101 0.00000 143 4XY 0.00021 -0.00072 -0.00187 0.00067 0.00000 144 4XZ 0.00000 0.00001 0.00002 0.00000 0.00048 145 4YZ 0.00000 -0.00001 -0.00001 0.00000 0.00018 146 18 H 1S 0.00165 -0.00423 -0.01685 0.00766 -0.00008 147 2S 0.00169 -0.00319 -0.01710 0.00471 -0.00005 148 3PX 0.00014 -0.00041 -0.00062 -0.00019 0.00000 149 3PY -0.00021 0.00049 0.00076 -0.00030 0.00001 150 3PZ 0.00000 -0.00001 -0.00001 0.00001 0.00050 81 82 83 84 85 81 3S 0.29056 82 3PX -0.01171 0.05301 83 3PY 0.01004 0.03321 0.06889 84 3PZ -0.00008 -0.00026 0.00021 0.09327 85 4XX -0.00893 -0.00146 -0.00698 0.00006 0.00160 86 4YY -0.00710 0.00002 -0.00127 0.00015 0.00026 87 4ZZ -0.00410 0.00239 0.00753 -0.00020 -0.00072 88 4XY 0.00492 -0.00723 -0.00106 0.00002 -0.00040 89 4XZ -0.00004 0.00006 0.00003 0.00171 0.00000 90 4YZ 0.00003 0.00003 0.00017 0.00945 -0.00001 91 11 H 1S 0.11510 0.01980 0.06199 0.10325 -0.00954 92 2S 0.03278 0.01432 0.04561 0.07517 -0.00625 93 3PX -0.00120 0.00224 0.00131 0.00036 -0.00003 94 3PY -0.00525 0.00049 0.00048 -0.00357 0.00007 95 3PZ -0.00849 -0.00080 -0.00280 -0.00110 0.00048 96 12 H 1S 0.11509 0.01976 0.06025 -0.10428 -0.00954 97 2S 0.03277 0.01427 0.04434 -0.07593 -0.00625 98 3PX -0.00120 0.00224 0.00130 -0.00038 -0.00003 99 3PY -0.00511 0.00050 0.00059 0.00354 0.00006 100 3PZ 0.00858 0.00079 0.00277 -0.00121 -0.00049 101 13 H 1S 0.11699 -0.09125 -0.08204 0.00069 0.00337 102 2S 0.03571 -0.06623 -0.05926 0.00049 0.00420 103 3PX 0.00769 -0.00254 -0.00293 0.00003 0.00008 104 3PY 0.00656 -0.00137 0.00055 0.00003 -0.00029 105 3PZ -0.00006 0.00001 0.00003 0.00349 0.00000 106 14 C 1S 0.01640 0.01171 0.00543 -0.00003 -0.00148 107 2S -0.02683 -0.02060 -0.00867 0.00004 0.00307 108 2PX 0.03314 0.02055 -0.00175 0.00003 -0.00923 109 2PY -0.00728 0.01932 0.00101 -0.00021 -0.00308 110 2PZ 0.00006 -0.00017 -0.00027 -0.02786 0.00002 111 3S -0.02836 -0.03036 -0.02371 0.00016 0.00236 112 3PX 0.01058 0.00416 -0.00109 0.00002 -0.00223 113 3PY -0.00340 0.01164 0.00612 -0.00014 -0.00115 114 3PZ 0.00002 -0.00010 -0.00017 -0.01485 0.00001 115 4XX -0.00007 0.00130 -0.00003 0.00000 0.00057 116 4YY 0.00091 -0.00077 0.00072 -0.00002 -0.00033 117 4ZZ 0.00026 0.00061 -0.00004 0.00001 -0.00030 118 4XY -0.00455 -0.00347 0.00067 0.00000 0.00074 119 4XZ 0.00003 0.00003 0.00001 0.00120 0.00000 120 4YZ 0.00000 0.00001 -0.00002 -0.00108 0.00000 121 15 H 1S -0.01136 -0.00161 -0.00168 0.01363 -0.00047 122 2S -0.00339 0.00308 0.00263 0.00725 -0.00151 123 3PX 0.00012 0.00014 -0.00032 0.00031 -0.00007 124 3PY 0.00058 0.00041 0.00018 -0.00045 -0.00007 125 3PZ -0.00084 -0.00018 -0.00014 0.00021 0.00003 126 16 H 1S -0.01134 -0.00164 -0.00196 -0.01363 -0.00048 127 2S -0.00336 0.00307 0.00243 -0.00732 -0.00152 128 3PX 0.00012 0.00014 -0.00032 -0.00030 -0.00007 129 3PY 0.00059 0.00041 0.00019 0.00045 -0.00007 130 3PZ 0.00084 0.00017 0.00014 0.00020 -0.00003 131 17 O 1S -0.00190 -0.00263 0.00099 -0.00002 0.00032 132 2S 0.00092 0.00274 -0.00350 0.00005 -0.00086 133 2PX -0.03135 -0.01539 0.01279 -0.00008 0.00306 134 2PY 0.00201 -0.01005 0.00393 0.00019 -0.00205 135 2PZ -0.00007 0.00008 0.00028 0.02583 0.00002 136 3S 0.00819 0.02514 0.00359 0.00003 -0.00111 137 3PX -0.02095 -0.01387 0.00477 -0.00002 0.00183 138 3PY 0.00082 -0.00423 0.00505 0.00015 -0.00098 139 3PZ -0.00006 0.00003 0.00022 0.02150 0.00001 140 4XX -0.00096 -0.00185 -0.00056 0.00000 0.00025 141 4YY -0.00085 -0.00113 -0.00010 0.00001 -0.00016 142 4ZZ -0.00054 -0.00052 -0.00051 -0.00001 0.00006 143 4XY -0.00081 -0.00062 0.00065 0.00000 0.00014 144 4XZ 0.00001 0.00001 0.00000 0.00046 0.00000 145 4YZ 0.00000 0.00001 0.00000 0.00069 0.00000 146 18 H 1S -0.01397 -0.01171 0.00655 -0.00008 0.00100 147 2S -0.00561 -0.00835 0.00289 -0.00005 0.00090 148 3PX 0.00041 0.00028 -0.00032 0.00001 0.00007 149 3PY 0.00087 0.00022 -0.00030 0.00001 -0.00010 150 3PZ -0.00001 0.00000 0.00002 0.00086 0.00000 86 87 88 89 90 86 4YY 0.00061 87 4ZZ 0.00016 0.00136 88 4XY -0.00025 0.00030 0.00177 89 4XZ 0.00000 0.00000 -0.00001 0.00024 90 4YZ 0.00001 -0.00001 0.00000 -0.00001 0.00125 91 11 H 1S -0.00356 0.00466 0.00117 0.00183 0.01126 92 2S -0.00114 0.00481 0.00068 0.00099 0.00892 93 3PX 0.00002 0.00009 -0.00035 0.00001 0.00005 94 3PY 0.00012 0.00020 -0.00002 -0.00007 -0.00037 95 3PZ 0.00025 -0.00012 -0.00005 -0.00003 -0.00011 96 12 H 1S -0.00389 0.00499 0.00114 -0.00185 -0.01109 97 2S -0.00140 0.00507 0.00066 -0.00100 -0.00879 98 3PX 0.00002 0.00009 -0.00035 -0.00001 -0.00005 99 3PY 0.00012 0.00020 -0.00002 0.00007 0.00037 100 3PZ -0.00026 0.00012 0.00005 -0.00003 -0.00011 101 13 H 1S -0.00203 -0.00993 0.01149 -0.00010 -0.00008 102 2S -0.00078 -0.00621 0.00861 -0.00007 -0.00006 103 3PX -0.00014 -0.00051 0.00022 0.00000 0.00000 104 3PY -0.00017 -0.00001 0.00031 0.00000 0.00000 105 3PZ 0.00001 -0.00001 0.00000 0.00007 0.00036 106 14 C 1S 0.00014 0.00001 -0.00148 0.00001 0.00000 107 2S -0.00097 -0.00059 0.00344 -0.00003 0.00000 108 2PX 0.00488 0.00132 -0.00425 0.00003 -0.00003 109 2PY 0.00336 -0.00029 -0.00122 0.00001 -0.00003 110 2PZ -0.00001 0.00000 0.00001 0.00053 0.00084 111 3S 0.00035 -0.00124 0.00649 -0.00005 -0.00002 112 3PX 0.00126 -0.00011 -0.00224 0.00002 -0.00001 113 3PY 0.00110 0.00012 -0.00147 0.00001 -0.00001 114 3PZ -0.00001 0.00000 0.00001 -0.00019 -0.00011 115 4XX -0.00032 -0.00036 -0.00068 0.00001 0.00000 116 4YY 0.00018 0.00027 0.00019 0.00000 0.00001 117 4ZZ 0.00022 0.00006 0.00007 0.00000 -0.00001 118 4XY -0.00033 -0.00005 0.00045 -0.00001 0.00000 119 4XZ 0.00000 0.00000 -0.00001 -0.00022 0.00015 120 4YZ 0.00001 -0.00001 0.00000 -0.00015 0.00036 121 15 H 1S 0.00105 0.00009 0.00116 0.00007 -0.00120 122 2S 0.00117 0.00071 0.00012 0.00029 -0.00199 123 3PX 0.00007 -0.00002 -0.00006 0.00001 0.00005 124 3PY 0.00003 0.00001 -0.00005 0.00000 0.00002 125 3PZ 0.00004 -0.00001 0.00006 0.00000 0.00000 126 16 H 1S 0.00108 0.00007 0.00116 -0.00009 0.00118 127 2S 0.00123 0.00066 0.00011 -0.00030 0.00198 128 3PX 0.00007 -0.00002 -0.00006 -0.00001 -0.00006 129 3PY 0.00003 0.00001 -0.00005 0.00000 -0.00002 130 3PZ -0.00004 0.00001 -0.00006 0.00000 0.00000 131 17 O 1S -0.00044 -0.00018 0.00044 0.00000 0.00000 132 2S 0.00109 0.00032 -0.00084 0.00001 -0.00001 133 2PX -0.00199 -0.00040 0.00287 -0.00002 0.00001 134 2PY -0.00086 -0.00037 -0.00142 0.00001 0.00000 135 2PZ -0.00001 0.00001 0.00001 -0.00024 -0.00079 136 3S 0.00156 0.00058 -0.00338 0.00003 -0.00001 137 3PX -0.00108 -0.00007 0.00238 -0.00002 0.00001 138 3PY -0.00091 -0.00017 -0.00112 0.00001 0.00000 139 3PZ -0.00001 0.00000 0.00001 -0.00018 -0.00063 140 4XX -0.00014 -0.00001 0.00030 0.00000 0.00000 141 4YY 0.00002 -0.00002 -0.00002 0.00000 0.00000 142 4ZZ 0.00002 -0.00002 0.00007 0.00000 0.00000 143 4XY -0.00012 -0.00001 0.00013 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 145 4YZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 146 18 H 1S -0.00118 -0.00019 0.00126 -0.00001 0.00001 147 2S -0.00097 -0.00015 0.00132 -0.00001 0.00001 148 3PX 0.00000 0.00001 0.00005 0.00000 0.00000 149 3PY 0.00003 -0.00001 -0.00008 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 91 92 93 94 95 91 11 H 1S 0.21407 92 2S 0.14039 0.10311 93 3PX 0.00106 0.00095 0.00011 94 3PY -0.00565 -0.00317 0.00001 0.00026 95 3PZ -0.00681 -0.00351 -0.00002 0.00018 0.00037 96 12 H 1S -0.02298 -0.03651 0.00007 0.00245 -0.00430 97 2S -0.03651 -0.03293 0.00010 0.00282 -0.00170 98 3PX 0.00007 0.00010 0.00010 0.00004 -0.00001 99 3PY 0.00252 0.00285 0.00004 -0.00003 0.00009 100 3PZ 0.00426 0.00165 0.00001 -0.00010 -0.00034 101 13 H 1S -0.02140 -0.03579 -0.00411 -0.00298 -0.00043 102 2S -0.03430 -0.03141 -0.00292 -0.00119 0.00109 103 3PX 0.00055 -0.00107 -0.00012 -0.00019 -0.00013 104 3PY 0.00308 0.00124 -0.00007 -0.00012 -0.00021 105 3PZ 0.00391 0.00288 0.00002 -0.00013 -0.00004 106 14 C 1S 0.00441 0.00099 -0.00005 -0.00024 -0.00018 107 2S -0.00954 -0.00439 -0.00025 0.00036 0.00045 108 2PX 0.01299 0.01013 0.00088 -0.00027 -0.00053 109 2PY -0.00131 0.00358 0.00085 0.00015 0.00033 110 2PZ -0.00980 0.00570 0.00099 0.00052 0.00037 111 3S -0.02448 -0.01269 -0.00100 0.00048 0.00135 112 3PX 0.00330 0.00187 0.00023 -0.00023 -0.00023 113 3PY 0.00330 0.00315 0.00057 0.00011 -0.00011 114 3PZ -0.01026 -0.00368 0.00028 0.00044 0.00021 115 4XX -0.00044 -0.00127 0.00007 -0.00007 -0.00005 116 4YY 0.00104 0.00115 -0.00005 0.00003 -0.00002 117 4ZZ 0.00000 0.00036 0.00000 0.00001 0.00003 118 4XY -0.00128 -0.00056 -0.00014 0.00004 0.00006 119 4XZ 0.00036 -0.00021 -0.00004 0.00000 0.00000 120 4YZ 0.00068 0.00221 0.00009 -0.00001 0.00002 121 15 H 1S -0.00038 -0.00635 -0.00046 0.00004 0.00007 122 2S -0.00195 -0.00878 -0.00039 0.00020 -0.00009 123 3PX 0.00029 0.00037 0.00002 -0.00002 0.00001 124 3PY 0.00008 0.00025 0.00002 0.00000 0.00000 125 3PZ -0.00011 -0.00001 0.00000 0.00001 0.00001 126 16 H 1S -0.00435 0.00931 0.00076 0.00039 0.00044 127 2S 0.00801 0.01881 0.00083 0.00004 0.00011 128 3PX -0.00071 -0.00059 0.00000 0.00002 0.00002 129 3PY 0.00036 -0.00002 -0.00001 -0.00001 -0.00002 130 3PZ 0.00033 0.00002 -0.00002 -0.00002 -0.00002 131 17 O 1S -0.00101 -0.00038 -0.00023 -0.00002 -0.00001 132 2S 0.00129 0.00055 0.00047 0.00006 0.00005 133 2PX -0.00504 -0.00219 -0.00069 0.00015 0.00026 134 2PY 0.00492 -0.00020 -0.00012 -0.00034 -0.00062 135 2PZ 0.00506 -0.01668 -0.00087 -0.00013 -0.00012 136 3S 0.00854 0.00488 0.00131 0.00007 -0.00025 137 3PX -0.00520 -0.00182 -0.00060 0.00015 0.00030 138 3PY 0.00443 0.00040 -0.00001 -0.00021 -0.00047 139 3PZ 0.00498 -0.01228 -0.00071 -0.00016 -0.00012 140 4XX -0.00070 -0.00045 -0.00007 0.00001 0.00004 141 4YY -0.00021 -0.00012 -0.00002 -0.00001 0.00000 142 4ZZ -0.00063 -0.00026 -0.00003 0.00000 0.00004 143 4XY -0.00019 -0.00017 -0.00004 0.00000 0.00001 144 4XZ 0.00018 -0.00004 -0.00001 -0.00001 -0.00001 145 4YZ 0.00008 -0.00056 -0.00002 0.00000 0.00000 146 18 H 1S -0.00084 -0.00118 -0.00035 0.00000 -0.00004 147 2S -0.00101 -0.00132 -0.00035 0.00000 -0.00001 148 3PX -0.00017 -0.00002 -0.00001 0.00001 0.00002 149 3PY 0.00010 0.00000 0.00001 -0.00001 -0.00001 150 3PZ 0.00018 -0.00053 -0.00003 0.00000 0.00000 96 97 98 99 100 96 12 H 1S 0.21408 97 2S 0.14040 0.10311 98 3PX 0.00106 0.00095 0.00011 99 3PY -0.00553 -0.00311 0.00001 0.00025 100 3PZ 0.00690 0.00356 0.00002 -0.00018 0.00037 101 13 H 1S -0.02140 -0.03576 -0.00410 -0.00297 0.00048 102 2S -0.03427 -0.03137 -0.00292 -0.00121 -0.00107 103 3PX 0.00055 -0.00107 -0.00012 -0.00019 0.00013 104 3PY 0.00301 0.00119 -0.00007 -0.00011 0.00021 105 3PZ -0.00396 -0.00290 -0.00001 0.00014 -0.00005 106 14 C 1S 0.00440 0.00099 -0.00005 -0.00024 0.00019 107 2S -0.00952 -0.00439 -0.00025 0.00035 -0.00046 108 2PX 0.01298 0.01011 0.00088 -0.00026 0.00053 109 2PY -0.00117 0.00348 0.00083 0.00014 -0.00032 110 2PZ 0.00985 -0.00570 -0.00100 -0.00052 0.00039 111 3S -0.02445 -0.01269 -0.00100 0.00046 -0.00136 112 3PX 0.00332 0.00190 0.00023 -0.00022 0.00024 113 3PY 0.00340 0.00317 0.00056 0.00011 0.00011 114 3PZ 0.01023 0.00365 -0.00029 -0.00044 0.00022 115 4XX -0.00044 -0.00127 0.00007 -0.00007 0.00005 116 4YY 0.00103 0.00109 -0.00005 0.00003 0.00002 117 4ZZ 0.00002 0.00042 0.00001 0.00000 -0.00003 118 4XY -0.00128 -0.00055 -0.00014 0.00004 -0.00006 119 4XZ -0.00034 0.00021 0.00004 0.00000 0.00000 120 4YZ -0.00070 -0.00222 -0.00009 0.00001 0.00001 121 15 H 1S -0.00436 0.00928 0.00076 0.00038 -0.00044 122 2S 0.00801 0.01879 0.00083 0.00004 -0.00011 123 3PX -0.00071 -0.00059 0.00000 0.00002 -0.00002 124 3PY 0.00035 -0.00002 -0.00001 -0.00001 0.00002 125 3PZ -0.00033 -0.00002 0.00002 0.00002 -0.00002 126 16 H 1S -0.00035 -0.00634 -0.00046 0.00003 -0.00007 127 2S -0.00193 -0.00877 -0.00039 0.00020 0.00009 128 3PX 0.00029 0.00037 0.00002 -0.00002 -0.00001 129 3PY 0.00008 0.00024 0.00002 0.00000 0.00000 130 3PZ 0.00011 0.00001 0.00000 -0.00001 0.00001 131 17 O 1S -0.00100 -0.00038 -0.00023 -0.00002 0.00001 132 2S 0.00128 0.00057 0.00047 0.00006 -0.00005 133 2PX -0.00504 -0.00213 -0.00069 0.00014 -0.00026 134 2PY 0.00483 0.00007 -0.00010 -0.00033 0.00063 135 2PZ -0.00517 0.01662 0.00086 0.00014 -0.00013 136 3S 0.00848 0.00487 0.00131 0.00008 0.00025 137 3PX -0.00519 -0.00175 -0.00059 0.00014 -0.00031 138 3PY 0.00433 0.00059 0.00000 -0.00020 0.00047 139 3PZ -0.00507 0.01222 0.00070 0.00016 -0.00013 140 4XX -0.00070 -0.00045 -0.00007 0.00001 -0.00004 141 4YY -0.00021 -0.00010 -0.00002 -0.00001 0.00000 142 4ZZ -0.00062 -0.00027 -0.00003 0.00000 -0.00004 143 4XY -0.00019 -0.00017 -0.00004 0.00000 -0.00001 144 4XZ -0.00017 0.00004 0.00001 0.00001 -0.00001 145 4YZ -0.00009 0.00056 0.00002 0.00000 0.00000 146 18 H 1S -0.00082 -0.00120 -0.00035 0.00000 0.00004 147 2S -0.00100 -0.00134 -0.00035 0.00000 0.00001 148 3PX -0.00017 -0.00002 -0.00001 0.00001 -0.00002 149 3PY 0.00009 0.00001 0.00001 -0.00001 0.00001 150 3PZ -0.00018 0.00053 0.00003 0.00001 0.00000 101 102 103 104 105 101 13 H 1S 0.21342 102 2S 0.13777 0.09822 103 3PX 0.00812 0.00452 0.00040 104 3PY 0.00375 0.00166 0.00018 0.00020 105 3PZ -0.00003 -0.00002 0.00000 0.00000 0.00013 106 14 C 1S -0.00912 -0.00922 -0.00010 0.00011 0.00000 107 2S 0.02057 0.02243 0.00033 -0.00018 0.00000 108 2PX -0.02921 -0.04474 0.00009 -0.00011 0.00000 109 2PY -0.01244 -0.01071 -0.00029 -0.00034 0.00000 110 2PZ 0.00007 0.00002 0.00000 0.00000 -0.00046 111 3S 0.04924 0.04579 0.00092 -0.00023 0.00000 112 3PX -0.00826 -0.01439 0.00016 0.00015 0.00000 113 3PY -0.01603 -0.01251 -0.00039 -0.00023 0.00000 114 3PZ 0.00012 0.00009 0.00000 0.00000 -0.00040 115 4XX -0.00215 -0.00146 0.00004 -0.00006 0.00000 116 4YY 0.00036 -0.00016 -0.00003 0.00005 0.00000 117 4ZZ 0.00023 -0.00005 -0.00001 0.00002 0.00000 118 4XY 0.00350 0.00476 -0.00002 0.00007 0.00000 119 4XZ -0.00002 -0.00003 0.00000 0.00000 0.00002 120 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00001 121 15 H 1S 0.00383 0.00444 -0.00003 -0.00009 0.00016 122 2S -0.00436 -0.00452 -0.00023 0.00004 -0.00007 123 3PX -0.00013 -0.00033 0.00001 -0.00001 0.00001 124 3PY -0.00032 -0.00037 0.00000 0.00000 -0.00001 125 3PZ 0.00023 0.00034 0.00000 -0.00001 0.00000 126 16 H 1S 0.00380 0.00435 -0.00004 -0.00010 -0.00016 127 2S -0.00440 -0.00462 -0.00023 0.00003 0.00007 128 3PX -0.00013 -0.00033 0.00001 -0.00001 -0.00001 129 3PY -0.00032 -0.00037 0.00000 0.00001 0.00001 130 3PZ -0.00023 -0.00033 0.00000 0.00001 0.00000 131 17 O 1S 0.00404 0.00504 0.00003 0.00023 0.00000 132 2S -0.00700 -0.00980 0.00003 -0.00050 0.00000 133 2PX 0.01657 0.02835 -0.00027 0.00059 0.00000 134 2PY -0.00597 -0.01025 0.00043 0.00041 0.00000 135 2PZ 0.00008 0.00020 0.00000 0.00000 0.00040 136 3S -0.03131 -0.02886 -0.00053 -0.00098 0.00001 137 3PX 0.01492 0.02060 -0.00010 0.00038 0.00000 138 3PY -0.00737 -0.00809 0.00014 0.00024 0.00000 139 3PZ 0.00009 0.00017 0.00000 0.00000 0.00035 140 4XX 0.00235 0.00233 0.00003 0.00002 0.00000 141 4YY 0.00023 -0.00010 0.00003 0.00003 0.00000 142 4ZZ 0.00096 0.00087 0.00001 0.00001 0.00000 143 4XY 0.00084 0.00133 -0.00001 0.00004 0.00000 144 4XZ -0.00001 -0.00001 0.00000 0.00000 0.00001 145 4YZ 0.00001 0.00001 0.00000 0.00000 0.00001 146 18 H 1S 0.00777 0.01157 0.00002 0.00036 0.00000 147 2S 0.00878 0.01057 0.00007 0.00030 0.00000 148 3PX 0.00033 0.00033 -0.00001 0.00000 0.00000 149 3PY -0.00034 -0.00070 0.00001 0.00000 0.00000 150 3PZ 0.00000 0.00001 0.00000 0.00000 0.00001 106 107 108 109 110 106 14 C 1S 2.05111 107 2S -0.06248 0.33285 108 2PX -0.00093 0.00410 0.31536 109 2PY -0.02178 0.03188 -0.01332 0.37021 110 2PZ 0.00015 -0.00020 0.00008 0.00065 0.46317 111 3S -0.16187 0.26504 -0.00851 0.11048 -0.00077 112 3PX 0.00788 -0.00696 0.10145 -0.02193 0.00006 113 3PY -0.01373 0.03028 0.01004 0.11042 0.00052 114 3PZ 0.00010 -0.00024 -0.00015 0.00051 0.17749 115 4XX -0.01362 -0.00743 -0.00029 -0.02124 0.00015 116 4YY -0.01377 -0.00788 0.00144 -0.00668 0.00032 117 4ZZ -0.01314 -0.00941 -0.00262 0.02091 -0.00042 118 4XY 0.00049 -0.00193 -0.02734 0.00207 -0.00005 119 4XZ 0.00000 0.00001 0.00019 -0.00005 -0.00465 120 4YZ 0.00001 -0.00001 -0.00004 0.00038 0.02240 121 15 H 1S -0.06014 0.11954 -0.00584 0.14303 -0.23715 122 2S -0.01157 0.03063 -0.00017 0.10017 -0.19014 123 3PX -0.00040 0.00053 0.00374 -0.00014 0.00094 124 3PY 0.00281 -0.00579 -0.00030 0.00085 0.00777 125 3PZ -0.00476 0.00910 -0.00026 0.00684 -0.00310 126 16 H 1S -0.06014 0.11958 -0.00585 0.14631 0.23511 127 2S -0.01158 0.03069 -0.00012 0.10278 0.18866 128 3PX -0.00040 0.00052 0.00374 -0.00016 -0.00094 129 3PY 0.00287 -0.00592 -0.00030 0.00065 -0.00782 130 3PZ 0.00473 -0.00902 0.00027 -0.00688 -0.00289 131 17 O 1S 0.00599 -0.00745 -0.02441 0.02691 -0.00019 132 2S -0.01314 0.01569 0.06039 -0.07004 0.00051 133 2PX 0.05726 -0.12157 -0.19202 0.18293 -0.00127 134 2PY -0.04545 0.10616 0.22570 -0.14469 0.00114 135 2PZ 0.00035 -0.00082 -0.00159 0.00124 0.00774 136 3S 0.01681 -0.03839 0.00766 -0.01863 0.00008 137 3PX 0.02327 -0.05087 -0.10300 0.08553 -0.00063 138 3PY -0.02318 0.05617 0.12739 -0.09427 0.00049 139 3PZ 0.00021 -0.00048 -0.00092 0.00059 -0.02971 140 4XX -0.00232 0.00251 -0.00583 -0.00645 0.00006 141 4YY -0.00539 0.00992 0.01527 -0.00392 0.00013 142 4ZZ 0.00118 -0.00252 -0.00259 0.00145 -0.00010 143 4XY 0.00652 -0.01188 -0.01019 0.00596 -0.00009 144 4XZ -0.00005 0.00010 0.00010 -0.00011 -0.00668 145 4YZ 0.00006 -0.00012 -0.00017 0.00012 0.00738 146 18 H 1S 0.01329 -0.02823 -0.02923 0.02723 -0.00013 147 2S 0.00769 -0.01419 -0.03353 0.01670 0.00000 148 3PX 0.00002 -0.00041 -0.00540 0.00117 0.00000 149 3PY -0.00167 0.00418 0.00755 -0.00541 0.00004 150 3PZ 0.00002 -0.00004 -0.00006 0.00006 0.00020 111 112 113 114 115 111 3S 0.27542 112 3PX -0.01980 0.04905 113 3PY 0.03774 -0.00110 0.03979 114 3PZ -0.00029 -0.00003 0.00027 0.07371 115 4XX -0.01391 0.00355 -0.00501 0.00004 0.00290 116 4YY -0.00570 -0.00158 -0.00292 0.00010 -0.00037 117 4ZZ -0.00044 -0.00167 0.00491 -0.00011 -0.00117 118 4XY -0.00046 -0.00581 -0.00062 0.00002 0.00027 119 4XZ -0.00001 0.00005 0.00001 0.00063 0.00000 120 4YZ 0.00005 -0.00002 0.00010 0.00637 -0.00001 121 15 H 1S 0.12919 -0.01419 0.04823 -0.08516 -0.01122 122 2S 0.04538 -0.00992 0.03035 -0.06206 -0.00822 123 3PX 0.00039 0.00116 0.00013 0.00009 -0.00003 124 3PY -0.00417 -0.00007 -0.00018 0.00302 0.00000 125 3PZ 0.00871 -0.00075 0.00261 -0.00122 -0.00054 126 16 H 1S 0.12923 -0.01433 0.04943 0.08447 -0.01123 127 2S 0.04547 -0.01008 0.03119 0.06160 -0.00825 128 3PX 0.00039 0.00116 0.00013 -0.00009 -0.00003 129 3PY -0.00429 -0.00005 -0.00026 -0.00303 0.00001 130 3PZ -0.00865 0.00075 -0.00262 -0.00114 0.00054 131 17 O 1S 0.02492 0.01498 -0.00218 0.00000 -0.00204 132 2S -0.06694 -0.03074 0.00605 -0.00002 0.00564 133 2PX -0.09512 -0.03607 0.05887 -0.00027 0.00762 134 2PY 0.01900 0.13898 -0.01206 0.00055 0.02507 135 2PZ -0.00024 -0.00076 0.00071 0.06611 -0.00013 136 3S -0.09813 -0.07517 0.01444 -0.00004 -0.00188 137 3PX -0.03526 -0.01678 0.02577 -0.00008 0.00357 138 3PY 0.00330 0.08526 -0.00983 0.00033 0.01650 139 3PZ -0.00017 -0.00042 0.00045 0.03451 -0.00007 140 4XX 0.00098 -0.00220 -0.00208 0.00002 0.00025 141 4YY 0.00583 0.00956 0.00069 0.00006 0.00123 142 4ZZ 0.00036 -0.00020 -0.00067 -0.00007 -0.00029 143 4XY -0.00944 -0.00146 0.00137 -0.00002 0.00053 144 4XZ 0.00009 0.00002 -0.00004 -0.00273 -0.00001 145 4YZ -0.00005 -0.00009 0.00003 0.00535 -0.00001 146 18 H 1S -0.06007 0.00920 0.02486 -0.00021 0.01214 147 2S -0.01988 0.00325 0.00927 -0.00005 0.00503 148 3PX 0.00455 -0.00224 -0.00181 0.00003 -0.00108 149 3PY 0.00433 0.00389 -0.00197 0.00003 0.00001 150 3PZ -0.00006 -0.00002 0.00005 0.00212 0.00001 116 117 118 119 120 116 4YY 0.00131 117 4ZZ 0.00008 0.00175 118 4XY -0.00043 0.00039 0.00313 119 4XZ -0.00001 0.00001 -0.00001 0.00125 120 4YZ 0.00002 -0.00002 0.00000 -0.00109 0.00255 121 15 H 1S -0.00375 0.00514 -0.00008 0.00462 -0.01491 122 2S -0.00051 0.00543 -0.00051 0.00609 -0.01559 123 3PX 0.00003 -0.00005 -0.00033 -0.00012 0.00017 124 3PY 0.00013 0.00024 0.00005 -0.00006 0.00036 125 3PZ -0.00025 0.00012 -0.00003 0.00002 -0.00014 126 16 H 1S -0.00338 0.00477 -0.00015 -0.00463 0.01505 127 2S -0.00011 0.00505 -0.00061 -0.00610 0.01568 128 3PX 0.00002 -0.00004 -0.00033 0.00012 -0.00017 129 3PY 0.00012 0.00024 0.00006 0.00006 -0.00036 130 3PZ 0.00024 -0.00012 0.00003 0.00002 -0.00014 131 17 O 1S -0.00313 0.00350 0.00771 -0.00006 0.00006 132 2S 0.00713 -0.00812 -0.01761 0.00014 -0.00014 133 2PX -0.01228 0.01336 0.02380 -0.00015 0.00018 134 2PY -0.01624 -0.01484 -0.00869 0.00028 -0.00025 135 2PZ -0.00031 0.00049 0.00028 0.02878 -0.03163 136 3S 0.01319 -0.00321 -0.01837 0.00017 -0.00017 137 3PX -0.00649 0.00641 0.01344 -0.00007 0.00007 138 3PY -0.01048 -0.00911 -0.00380 0.00019 -0.00019 139 3PZ -0.00026 0.00037 0.00019 0.02130 -0.02475 140 4XX 0.00015 -0.00041 0.00039 0.00000 0.00000 141 4YY -0.00125 -0.00068 -0.00044 0.00002 -0.00001 142 4ZZ 0.00004 0.00029 0.00042 -0.00002 0.00002 143 4XY -0.00043 0.00070 0.00132 -0.00001 0.00001 144 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00021 145 4YZ 0.00000 0.00002 0.00002 0.00109 -0.00088 146 18 H 1S -0.00846 0.00030 0.00599 -0.00008 0.00011 147 2S -0.00459 0.00090 0.00585 -0.00006 0.00007 148 3PX 0.00050 0.00035 0.00047 0.00000 -0.00001 149 3PY -0.00006 -0.00037 -0.00040 0.00001 -0.00001 150 3PZ -0.00002 0.00001 0.00001 0.00094 -0.00102 121 122 123 124 125 121 15 H 1S 0.22250 122 2S 0.16201 0.14136 123 3PX -0.00068 -0.00092 0.00006 124 3PY -0.00552 -0.00327 0.00000 0.00024 125 3PZ 0.00707 0.00374 0.00001 -0.00019 0.00037 126 16 H 1S -0.03563 -0.06282 0.00089 0.00234 0.00400 127 2S -0.06279 -0.07171 0.00101 0.00297 0.00134 128 3PX 0.00089 0.00101 0.00003 -0.00003 0.00002 129 3PY 0.00229 0.00295 -0.00003 -0.00002 -0.00009 130 3PZ -0.00403 -0.00138 -0.00001 0.00009 -0.00033 131 17 O 1S 0.00356 -0.00237 -0.00036 0.00050 -0.00023 132 2S -0.01243 0.00154 0.00069 -0.00107 0.00007 133 2PX 0.01349 0.01747 -0.00286 0.00236 -0.00051 134 2PY -0.04163 -0.06723 0.00242 -0.00305 -0.00058 135 2PZ 0.07638 0.14360 -0.00318 0.00065 -0.00028 136 3S -0.00338 0.02541 0.00010 0.00026 -0.00009 137 3PX 0.00778 0.00708 -0.00150 0.00101 -0.00015 138 3PY -0.03119 -0.04488 0.00132 -0.00173 -0.00072 139 3PZ 0.07367 0.11901 -0.00239 -0.00013 0.00003 140 4XX -0.00130 -0.00139 -0.00006 -0.00007 -0.00003 141 4YY 0.00018 -0.00289 0.00017 -0.00023 0.00012 142 4ZZ -0.00024 0.00010 -0.00003 0.00006 -0.00005 143 4XY -0.00235 -0.00037 -0.00016 0.00022 -0.00023 144 4XZ 0.00317 0.00227 0.00000 -0.00012 0.00005 145 4YZ -0.00065 0.00271 -0.00011 0.00015 -0.00006 146 18 H 1S -0.01040 -0.01143 -0.00069 0.00007 -0.00051 147 2S -0.00438 -0.00649 -0.00055 0.00014 -0.00028 148 3PX 0.00104 0.00117 -0.00004 0.00006 0.00001 149 3PY -0.00074 -0.00146 0.00010 -0.00008 0.00000 150 3PZ 0.00248 0.00464 -0.00010 0.00002 -0.00001 126 127 128 129 130 126 16 H 1S 0.22251 127 2S 0.16203 0.14141 128 3PX -0.00068 -0.00093 0.00006 129 3PY -0.00562 -0.00332 0.00000 0.00025 130 3PZ -0.00700 -0.00370 -0.00001 0.00019 0.00037 131 17 O 1S 0.00360 -0.00230 -0.00037 0.00051 0.00023 132 2S -0.01251 0.00139 0.00069 -0.00108 -0.00006 133 2PX 0.01329 0.01704 -0.00285 0.00236 0.00048 134 2PY -0.04276 -0.06944 0.00247 -0.00306 0.00062 135 2PZ -0.07586 -0.14281 0.00315 -0.00060 -0.00028 136 3S -0.00362 0.02505 0.00011 0.00026 0.00009 137 3PX 0.00756 0.00667 -0.00149 0.00101 0.00013 138 3PY -0.03230 -0.04675 0.00136 -0.00173 0.00074 139 3PZ -0.07330 -0.11853 0.00237 0.00015 0.00002 140 4XX -0.00128 -0.00138 -0.00006 -0.00007 0.00003 141 4YY 0.00019 -0.00298 0.00017 -0.00023 -0.00012 142 4ZZ -0.00022 0.00023 -0.00003 0.00007 0.00005 143 4XY -0.00240 -0.00042 -0.00015 0.00022 0.00023 144 4XZ -0.00314 -0.00227 0.00001 0.00011 0.00004 145 4YZ 0.00065 -0.00265 0.00011 -0.00014 -0.00005 146 18 H 1S -0.01018 -0.01112 -0.00070 0.00007 0.00051 147 2S -0.00417 -0.00625 -0.00055 0.00014 0.00027 148 3PX 0.00102 0.00113 -0.00004 0.00006 -0.00001 149 3PY -0.00080 -0.00155 0.00010 -0.00008 0.00001 150 3PZ -0.00248 -0.00463 0.00010 -0.00002 -0.00001 131 132 133 134 135 131 17 O 1S 2.07453 132 2S -0.17395 0.49369 133 2PX 0.00166 -0.00465 0.52939 134 2PY 0.04490 -0.07746 0.02685 0.65609 135 2PZ -0.00046 0.00085 0.00047 0.00178 0.84712 136 3S -0.23546 0.56050 -0.02395 -0.30910 0.00309 137 3PX 0.01330 -0.03187 0.25959 0.02493 0.00064 138 3PY 0.03455 -0.06522 0.02919 0.40948 0.00190 139 3PZ -0.00038 0.00077 0.00054 0.00195 0.61649 140 4XX -0.01766 0.00326 -0.00083 -0.00255 0.00003 141 4YY -0.01058 -0.01145 0.00258 0.04395 0.00017 142 4ZZ -0.01137 -0.01058 -0.00069 -0.00345 -0.00055 143 4XY 0.00190 -0.00391 0.02567 -0.00023 0.00001 144 4XZ 0.00000 0.00001 -0.00028 -0.00003 -0.00237 145 4YZ -0.00002 0.00002 -0.00002 -0.00022 0.03372 146 18 H 1S -0.04229 0.09749 0.26982 0.16516 -0.00235 147 2S 0.00275 -0.00979 0.13135 0.07627 -0.00116 148 3PX 0.00808 -0.01746 -0.01378 -0.01673 0.00027 149 3PY 0.00610 -0.01298 -0.01437 0.01069 0.00021 150 3PZ -0.00008 0.00018 0.00024 0.00021 0.02742 136 137 138 139 140 136 3S 0.72126 137 3PX -0.05083 0.13041 138 3PY -0.21069 0.02253 0.25723 139 3PZ 0.00218 0.00057 0.00181 0.45136 140 4XX 0.00361 -0.00017 -0.00152 0.00002 0.00044 141 4YY -0.02745 0.00245 0.02740 0.00016 -0.00014 142 4ZZ -0.01016 0.00029 -0.00178 -0.00040 0.00008 143 4XY -0.00440 0.01270 0.00080 0.00001 -0.00005 144 4XZ 0.00001 -0.00014 -0.00002 -0.00122 0.00000 145 4YZ 0.00021 0.00000 -0.00011 0.02400 0.00000 146 18 H 1S 0.04290 0.12863 0.10552 -0.00141 0.00014 147 2S -0.04107 0.06643 0.05107 -0.00074 0.00006 148 3PX -0.01311 -0.00582 -0.01002 0.00017 0.00000 149 3PY -0.01743 -0.00617 0.00673 0.00015 -0.00011 150 3PZ 0.00020 0.00013 0.00016 0.01996 0.00000 141 142 143 144 145 141 4YY 0.00325 142 4ZZ 0.00002 0.00041 143 4XY -0.00003 0.00009 0.00141 144 4XZ 0.00000 0.00000 -0.00001 0.00011 145 4YZ -0.00001 -0.00002 0.00000 -0.00019 0.00146 146 18 H 1S 0.00990 -0.00371 0.01188 -0.00014 -0.00019 147 2S 0.00516 -0.00051 0.00629 -0.00007 -0.00008 148 3PX -0.00092 0.00053 -0.00047 0.00001 0.00002 149 3PY 0.00084 0.00022 -0.00062 0.00001 0.00001 150 3PZ 0.00001 -0.00002 0.00001 -0.00007 0.00109 146 147 148 149 150 146 18 H 1S 0.20180 147 2S 0.08377 0.04126 148 3PX -0.01542 -0.00502 0.00155 149 3PY -0.00756 -0.00236 0.00057 0.00088 150 3PZ 0.00011 0.00003 -0.00001 0.00000 0.00089 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06035 2 2S -0.02663 0.40182 3 2PX 0.00000 0.00000 0.53079 4 2PY 0.00000 0.00000 0.00000 0.52861 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53403 6 3S -0.03995 0.39557 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15882 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.16226 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.16379 10 4XX -0.00069 -0.00438 0.00000 0.00000 0.00000 11 4YY -0.00068 -0.00466 0.00000 0.00000 0.00000 12 4ZZ -0.00068 -0.00462 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 C 1S 0.00000 -0.00002 0.00000 -0.00013 -0.00026 17 2S -0.00007 0.00136 0.00000 0.00500 0.00996 18 2PX 0.00000 0.00001 0.00024 0.00000 0.00002 19 2PY -0.00027 0.00588 0.00001 0.00451 0.01886 20 2PZ -0.00054 0.01147 0.00002 0.01873 0.02635 21 3S 0.00081 -0.01243 0.00000 0.00217 0.00546 22 3PX 0.00000 0.00000 -0.00216 -0.00001 0.00001 23 3PY -0.00001 0.00031 0.00002 -0.00150 0.00622 24 3PZ -0.00011 0.00129 0.00002 0.00605 0.00508 25 4XX 0.00000 -0.00018 0.00000 -0.00027 -0.00040 26 4YY 0.00000 0.00016 0.00000 -0.00030 0.00058 27 4ZZ -0.00004 0.00130 0.00000 0.00236 0.00014 28 4XY 0.00000 0.00000 0.00048 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00063 0.00000 0.00000 30 4YZ -0.00007 0.00175 0.00000 0.00062 0.00327 31 3 H 1S 0.00000 -0.00006 -0.00005 -0.00015 -0.00008 32 2S 0.00007 -0.00119 -0.00110 -0.00200 -0.00119 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00001 0.00001 35 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 36 4 H 1S 0.00000 -0.00007 -0.00006 -0.00014 -0.00008 37 2S 0.00007 -0.00114 -0.00109 -0.00223 -0.00121 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 40 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 41 5 H 1S 0.00000 -0.00006 0.00000 0.00000 -0.00029 42 2S 0.00006 -0.00103 0.00000 0.00002 -0.00485 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 46 6 C 1S 0.00000 -0.00002 0.00000 -0.00013 -0.00027 47 2S -0.00007 0.00136 0.00000 0.00478 0.01017 48 2PX 0.00000 0.00001 0.00024 0.00000 0.00002 49 2PY -0.00026 0.00562 0.00001 0.00391 0.01844 50 2PZ -0.00055 0.01173 0.00002 0.01832 0.02778 51 3S 0.00081 -0.01243 0.00000 0.00206 0.00556 52 3PX 0.00000 0.00000 -0.00215 -0.00001 0.00001 53 3PY -0.00001 0.00030 0.00002 -0.00169 0.00610 54 3PZ -0.00011 0.00131 0.00002 0.00593 0.00552 55 4XX 0.00000 -0.00018 0.00000 -0.00026 -0.00041 56 4YY 0.00000 0.00012 0.00000 -0.00028 0.00048 57 4ZZ -0.00004 0.00137 0.00000 0.00237 0.00025 58 4XY 0.00000 0.00000 0.00046 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00065 0.00000 0.00000 60 4YZ -0.00007 0.00172 0.00000 0.00052 0.00332 61 7 H 1S 0.00000 -0.00006 -0.00005 -0.00015 -0.00009 62 2S 0.00007 -0.00119 -0.00111 -0.00195 -0.00124 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 65 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 66 8 H 1S 0.00000 -0.00006 0.00000 0.00000 -0.00029 67 2S 0.00006 -0.00103 0.00000 0.00003 -0.00486 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 71 9 H 1S 0.00000 -0.00007 -0.00006 -0.00014 -0.00008 72 2S 0.00007 -0.00114 -0.00109 -0.00218 -0.00126 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 75 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 76 10 C 1S 0.00000 -0.00003 -0.00026 -0.00016 0.00000 77 2S -0.00007 0.00145 0.00968 0.00594 0.00000 78 2PX -0.00052 0.01102 0.02357 0.02002 0.00000 79 2PY -0.00031 0.00654 0.02043 0.00608 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00011 81 3S 0.00088 -0.01303 0.00608 0.00346 0.00000 82 3PX -0.00007 0.00091 0.00430 0.00624 0.00000 83 3PY -0.00003 0.00046 0.00682 -0.00093 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00212 85 4XX -0.00004 0.00112 -0.00005 0.00239 0.00000 86 4YY -0.00001 0.00024 0.00082 -0.00039 0.00000 87 4ZZ 0.00000 -0.00018 -0.00038 -0.00032 0.00000 88 4XY -0.00008 0.00186 0.00310 0.00085 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00065 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00057 91 11 H 1S 0.00000 -0.00006 -0.00008 -0.00016 -0.00006 92 2S 0.00006 -0.00100 -0.00112 -0.00261 -0.00110 93 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 94 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 -0.00006 -0.00008 -0.00015 -0.00006 97 2S 0.00006 -0.00100 -0.00112 -0.00256 -0.00116 98 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 99 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 -0.00007 -0.00029 0.00000 0.00000 102 2S 0.00006 -0.00108 -0.00466 0.00003 0.00000 103 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 -0.00002 -0.00027 -0.00011 0.00000 107 2S -0.00007 0.00141 0.01129 0.00458 0.00000 108 2PX -0.00048 0.01039 0.02761 0.01772 0.00000 109 2PY -0.00028 0.00593 0.02011 0.00337 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00009 111 3S 0.00090 -0.01282 0.00767 0.00133 0.00000 112 3PX 0.00027 -0.00267 0.00469 0.00640 0.00000 113 3PY -0.00011 0.00149 0.00836 -0.00130 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00180 115 4XX -0.00005 0.00154 0.00060 0.00246 0.00000 116 4YY 0.00000 0.00003 0.00016 -0.00029 0.00000 117 4ZZ 0.00000 -0.00016 -0.00040 -0.00025 0.00000 118 4XY -0.00007 0.00175 0.00376 0.00044 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00073 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00044 121 15 H 1S 0.00000 -0.00008 -0.00011 -0.00015 -0.00007 122 2S 0.00008 -0.00136 -0.00180 -0.00252 -0.00119 123 3PX 0.00000 0.00000 0.00001 0.00001 0.00000 124 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 -0.00008 -0.00011 -0.00016 -0.00006 127 2S 0.00008 -0.00137 -0.00180 -0.00257 -0.00114 128 3PX 0.00000 0.00000 0.00001 0.00001 0.00000 129 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 133 2PX 0.00000 -0.00002 -0.00013 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00002 -0.00048 -0.00263 0.00000 0.00000 137 3PX 0.00005 -0.00130 -0.00471 0.00001 0.00000 138 3PY 0.00000 0.00002 0.00004 0.00030 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 140 4XX 0.00000 0.00001 0.00012 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00007 0.00030 0.00001 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.68470 7 3PX 0.00000 0.18005 8 3PY 0.00000 0.00000 0.19210 9 3PZ 0.00000 0.00000 0.00000 0.19890 10 4XX -0.00529 0.00000 0.00000 0.00000 0.00126 11 4YY -0.00642 0.00000 0.00000 0.00000 -0.00001 12 4ZZ -0.00649 0.00000 0.00000 0.00000 -0.00016 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 C 1S 0.00014 0.00000 -0.00072 -0.00160 0.00000 17 2S -0.00285 0.00000 0.00740 0.01622 -0.00027 18 2PX 0.00009 0.00350 -0.00003 0.00009 0.00000 19 2PY 0.01160 0.00002 -0.00148 0.02233 -0.00028 20 2PZ 0.02490 0.00004 0.02297 0.01640 -0.00028 21 3S -0.04156 -0.00003 -0.00063 0.00127 -0.00075 22 3PX 0.00008 -0.00081 -0.00003 0.00005 0.00000 23 3PY -0.00192 0.00004 -0.00628 0.00662 -0.00043 24 3PZ 0.00302 0.00003 0.00921 0.00022 -0.00025 25 4XX -0.00137 0.00000 -0.00108 -0.00189 0.00002 26 4YY 0.00068 0.00000 -0.00077 0.00118 0.00001 27 4ZZ 0.00332 0.00000 0.00293 0.00031 -0.00004 28 4XY 0.00000 0.00049 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00076 0.00000 0.00000 0.00000 30 4YZ 0.00181 0.00000 -0.00004 0.00091 -0.00002 31 3 H 1S -0.00157 -0.00014 -0.00240 -0.00135 0.00000 32 2S -0.00576 -0.00249 -0.00473 -0.00405 0.00009 33 3PX -0.00001 0.00000 -0.00003 -0.00001 0.00000 34 3PY -0.00001 -0.00001 0.00004 0.00005 0.00000 35 3PZ 0.00002 -0.00001 0.00010 0.00004 0.00000 36 4 H 1S -0.00230 -0.00025 -0.00171 -0.00203 0.00000 37 2S -0.00597 -0.00188 -0.00530 -0.00480 0.00017 38 3PX -0.00003 0.00000 -0.00002 -0.00002 0.00000 39 3PY -0.00001 0.00001 0.00004 0.00005 0.00000 40 3PZ 0.00004 0.00000 0.00008 0.00004 0.00000 41 5 H 1S -0.00222 0.00000 -0.00019 -0.00404 0.00000 42 2S -0.00528 -0.00001 -0.00017 -0.01214 -0.00010 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00001 0.00000 -0.00003 0.00003 0.00000 45 3PZ 0.00000 0.00000 0.00001 0.00018 0.00000 46 6 C 1S 0.00014 0.00000 -0.00068 -0.00163 0.00000 47 2S -0.00287 0.00000 0.00705 0.01655 -0.00027 48 2PX 0.00008 0.00350 -0.00003 0.00009 0.00000 49 2PY 0.01107 0.00001 -0.00182 0.02184 -0.00027 50 2PZ 0.02544 0.00004 0.02248 0.01775 -0.00029 51 3S -0.04155 -0.00003 -0.00065 0.00124 -0.00075 52 3PX 0.00008 -0.00081 -0.00003 0.00005 0.00000 53 3PY -0.00187 0.00004 -0.00640 0.00650 -0.00042 54 3PZ 0.00304 0.00003 0.00906 0.00065 -0.00026 55 4XX -0.00137 0.00000 -0.00104 -0.00193 0.00002 56 4YY 0.00057 0.00000 -0.00077 0.00103 0.00001 57 4ZZ 0.00347 0.00000 0.00291 0.00046 -0.00004 58 4XY 0.00000 0.00047 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00078 0.00000 0.00000 0.00000 60 4YZ 0.00177 0.00000 -0.00006 0.00094 -0.00002 61 7 H 1S -0.00158 -0.00014 -0.00234 -0.00141 0.00000 62 2S -0.00577 -0.00250 -0.00459 -0.00419 0.00009 63 3PX -0.00001 0.00000 -0.00003 -0.00001 0.00000 64 3PY -0.00001 -0.00001 0.00004 0.00005 0.00000 65 3PZ 0.00002 -0.00001 0.00010 0.00005 0.00000 66 8 H 1S -0.00223 0.00000 -0.00016 -0.00407 0.00000 67 2S -0.00529 -0.00001 -0.00013 -0.01218 -0.00010 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00001 0.00000 -0.00003 0.00003 0.00000 70 3PZ 0.00000 0.00000 0.00001 0.00019 0.00000 71 9 H 1S -0.00230 -0.00025 -0.00165 -0.00209 0.00000 72 2S -0.00595 -0.00188 -0.00515 -0.00497 0.00017 73 3PX -0.00003 0.00000 -0.00002 -0.00002 0.00000 74 3PY -0.00001 0.00001 0.00004 0.00005 0.00000 75 3PZ 0.00004 0.00000 0.00008 0.00005 0.00000 76 10 C 1S 0.00006 -0.00138 -0.00098 0.00000 -0.00004 77 2S -0.00161 0.01388 0.00984 0.00000 0.00096 78 2PX 0.02351 0.01293 0.02409 0.00000 -0.00107 79 2PY 0.01356 0.02421 -0.00054 0.00000 0.00209 80 2PZ 0.00000 0.00000 0.00000 0.00223 0.00000 81 3S -0.04324 0.00395 0.00325 0.00000 0.00163 82 3PX 0.00164 -0.00095 0.00875 0.00000 -0.00090 83 3PY 0.00108 0.00986 -0.00475 0.00000 0.00168 84 3PZ 0.00000 0.00000 0.00000 -0.00331 0.00000 85 4XX 0.00292 0.00012 0.00297 0.00000 0.00007 86 4YY 0.00082 0.00151 -0.00086 0.00000 -0.00006 87 4ZZ -0.00137 -0.00168 -0.00130 0.00000 -0.00004 88 4XY 0.00187 0.00078 0.00002 0.00000 -0.00010 89 4XZ 0.00000 0.00000 0.00000 0.00079 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00058 0.00000 91 11 H 1S -0.00189 -0.00172 -0.00212 -0.00042 -0.00001 92 2S -0.00467 -0.00368 -0.00700 -0.00196 -0.00027 93 3PX 0.00003 0.00003 0.00008 0.00000 0.00000 94 3PY 0.00001 0.00005 0.00005 0.00000 0.00000 95 3PZ -0.00002 -0.00002 -0.00001 0.00000 0.00000 96 12 H 1S -0.00189 -0.00173 -0.00209 -0.00046 -0.00001 97 2S -0.00467 -0.00369 -0.00688 -0.00209 -0.00027 98 3PX 0.00003 0.00003 0.00007 0.00000 0.00000 99 3PY 0.00001 0.00005 0.00005 0.00000 0.00000 100 3PZ -0.00002 -0.00002 -0.00001 0.00000 0.00000 101 13 H 1S -0.00204 -0.00373 -0.00025 0.00000 0.00017 102 2S -0.00503 -0.01166 -0.00026 0.00000 0.00086 103 3PX 0.00001 0.00015 0.00002 0.00000 0.00001 104 3PY 0.00001 0.00004 -0.00003 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00001 -0.00165 -0.00077 0.00000 -0.00004 107 2S 0.00059 0.01818 0.00916 0.00000 0.00104 108 2PX 0.01593 0.01747 0.01737 0.00000 0.00009 109 2PY 0.01723 0.02500 -0.00283 0.00000 0.00136 110 2PZ 0.00000 0.00000 0.00000 0.00571 0.00000 111 3S -0.04634 0.00539 -0.00119 0.00000 0.00149 112 3PX -0.01599 0.00088 0.00455 0.00000 0.00030 113 3PY 0.00496 0.01150 -0.00508 0.00000 0.00074 114 3PZ 0.00000 0.00000 0.00000 -0.00113 0.00000 115 4XX 0.00525 0.00123 0.00385 0.00000 0.00004 116 4YY -0.00036 0.00021 -0.00105 0.00000 -0.00001 117 4ZZ -0.00174 -0.00194 -0.00132 0.00000 -0.00004 118 4XY 0.00175 0.00112 -0.00008 0.00000 -0.00008 119 4XZ 0.00000 0.00000 0.00000 0.00133 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00012 0.00000 121 15 H 1S -0.00293 -0.00227 -0.00282 0.00075 -0.00001 122 2S -0.00908 -0.00592 -0.00872 0.00095 -0.00019 123 3PX 0.00002 0.00004 0.00006 0.00002 0.00000 124 3PY 0.00003 0.00008 0.00005 0.00001 0.00000 125 3PZ -0.00004 -0.00003 -0.00003 0.00000 0.00000 126 16 H 1S -0.00295 -0.00227 -0.00283 0.00076 -0.00001 127 2S -0.00916 -0.00595 -0.00878 0.00102 -0.00019 128 3PX 0.00002 0.00004 0.00006 0.00002 0.00000 129 3PY 0.00002 0.00008 0.00005 0.00001 0.00000 130 3PZ -0.00004 -0.00003 -0.00003 0.00000 0.00000 131 17 O 1S 0.00005 0.00011 0.00000 0.00000 0.00000 132 2S -0.00078 -0.00176 0.00001 0.00000 0.00001 133 2PX -0.00205 -0.00402 0.00005 0.00000 0.00004 134 2PY 0.00008 0.00007 0.00091 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 -0.00124 0.00000 136 3S -0.00778 -0.01389 0.00012 0.00000 0.00011 137 3PX -0.00852 -0.01341 0.00013 0.00000 0.00056 138 3PY 0.00039 0.00026 0.00498 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 -0.00690 0.00000 140 4XX 0.00013 0.00099 -0.00001 0.00000 0.00001 141 4YY 0.00019 0.00010 0.00000 0.00000 0.00000 142 4ZZ -0.00002 0.00002 0.00000 0.00000 0.00000 143 4XY -0.00001 -0.00001 -0.00005 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00014 0.00032 0.00004 0.00000 0.00000 147 2S 0.00123 0.00240 0.00020 0.00000 -0.00002 148 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00110 12 4ZZ -0.00009 0.00155 13 4XY 0.00000 0.00000 0.00139 14 4XZ 0.00000 0.00000 0.00000 0.00092 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 16 2 C 1S 0.00000 -0.00005 0.00000 0.00000 -0.00009 17 2S 0.00005 0.00113 0.00000 0.00000 0.00147 18 2PX 0.00000 0.00000 0.00067 0.00096 0.00000 19 2PY -0.00048 0.00219 0.00000 0.00000 -0.00004 20 2PZ 0.00065 -0.00086 0.00000 0.00000 0.00159 21 3S 0.00029 0.00196 0.00000 0.00000 0.00083 22 3PX 0.00000 0.00000 0.00042 0.00062 0.00000 23 3PY -0.00071 0.00183 0.00000 0.00000 0.00001 24 3PZ 0.00100 -0.00063 0.00000 0.00000 0.00015 25 4XX 0.00002 -0.00005 0.00000 0.00000 -0.00001 26 4YY -0.00001 -0.00005 0.00000 0.00000 -0.00001 27 4ZZ -0.00009 0.00007 0.00000 0.00000 -0.00007 28 4XY 0.00000 0.00000 -0.00004 -0.00004 0.00000 29 4XZ 0.00000 0.00000 -0.00002 0.00001 0.00000 30 4YZ -0.00001 -0.00009 0.00000 0.00000 0.00011 31 3 H 1S 0.00003 -0.00001 0.00005 0.00003 0.00004 32 2S 0.00027 -0.00024 0.00015 0.00007 0.00005 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00003 -0.00001 0.00005 0.00003 0.00004 37 2S 0.00025 -0.00029 0.00017 0.00009 0.00004 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00001 0.00016 0.00000 0.00000 -0.00001 42 2S -0.00024 0.00076 0.00000 0.00000 -0.00005 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 -0.00006 0.00000 0.00000 -0.00009 47 2S 0.00002 0.00120 0.00000 0.00000 0.00143 48 2PX 0.00000 0.00000 0.00064 0.00098 0.00000 49 2PY -0.00044 0.00219 0.00000 0.00000 -0.00007 50 2PZ 0.00058 -0.00082 0.00000 0.00000 0.00163 51 3S 0.00022 0.00205 0.00000 0.00000 0.00082 52 3PX 0.00000 0.00000 0.00040 0.00064 0.00000 53 3PY -0.00069 0.00180 0.00000 0.00000 0.00002 54 3PZ 0.00094 -0.00059 0.00000 0.00000 0.00017 55 4XX 0.00002 -0.00005 0.00000 0.00000 -0.00001 56 4YY -0.00001 -0.00005 0.00000 0.00000 -0.00001 57 4ZZ -0.00009 0.00006 0.00000 0.00000 -0.00007 58 4XY 0.00000 0.00000 -0.00003 -0.00004 0.00000 59 4XZ 0.00000 0.00000 -0.00002 0.00001 0.00000 60 4YZ -0.00001 -0.00009 0.00000 0.00000 0.00010 61 7 H 1S 0.00003 -0.00001 0.00004 0.00003 0.00004 62 2S 0.00027 -0.00024 0.00014 0.00007 0.00005 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S -0.00001 0.00016 0.00000 0.00000 -0.00001 67 2S -0.00023 0.00075 0.00000 0.00000 -0.00005 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 71 9 H 1S 0.00003 -0.00001 0.00005 0.00004 0.00004 72 2S 0.00024 -0.00029 0.00017 0.00009 0.00004 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 C 1S -0.00001 0.00000 -0.00010 0.00000 0.00000 77 2S 0.00021 -0.00031 0.00157 0.00000 0.00000 78 2PX 0.00111 -0.00032 0.00154 0.00000 0.00000 79 2PY -0.00054 -0.00032 0.00013 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00089 0.00071 81 3S 0.00078 -0.00090 0.00085 0.00000 0.00000 82 3PX 0.00142 -0.00029 0.00013 0.00000 0.00000 83 3PY -0.00075 -0.00037 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00059 0.00041 85 4XX -0.00008 -0.00004 -0.00007 0.00000 0.00000 86 4YY -0.00001 0.00001 -0.00001 0.00000 0.00000 87 4ZZ 0.00001 0.00003 -0.00002 0.00000 0.00000 88 4XY 0.00000 -0.00002 0.00012 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00001 90 4YZ 0.00000 0.00000 0.00000 -0.00003 -0.00005 91 11 H 1S 0.00004 0.00000 0.00003 0.00003 0.00005 92 2S 0.00020 0.00017 0.00002 0.00006 0.00017 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00003 0.00000 0.00003 0.00003 0.00005 97 2S 0.00019 0.00019 0.00002 0.00007 0.00017 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 102 2S -0.00027 -0.00011 -0.00006 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 -0.00009 0.00000 0.00000 107 2S 0.00011 -0.00028 0.00155 0.00000 0.00000 108 2PX 0.00024 -0.00040 0.00151 0.00000 0.00000 109 2PY -0.00029 -0.00024 0.00008 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00098 0.00058 111 3S 0.00060 -0.00065 0.00087 0.00000 0.00000 112 3PX 0.00070 -0.00053 0.00016 0.00000 0.00000 113 3PY -0.00045 -0.00010 -0.00002 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00052 0.00029 115 4XX -0.00007 -0.00005 -0.00005 0.00000 0.00000 116 4YY -0.00001 0.00001 -0.00001 0.00000 0.00000 117 4ZZ 0.00001 0.00002 -0.00002 0.00000 0.00000 118 4XY -0.00001 -0.00002 0.00011 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00001 120 4YZ 0.00000 0.00000 0.00000 -0.00005 -0.00003 121 15 H 1S 0.00003 0.00000 0.00004 0.00004 0.00005 122 2S 0.00014 0.00020 0.00000 0.00011 0.00018 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00003 0.00000 0.00004 0.00004 0.00005 127 2S 0.00015 0.00018 0.00001 0.00010 0.00018 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00003 0.00000 0.00001 0.00000 0.00000 137 3PX -0.00005 -0.00005 0.00001 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05253 17 2S -0.01293 0.31595 18 2PX 0.00000 0.00000 0.44361 19 2PY 0.00000 0.00000 0.00000 0.39190 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.34315 21 3S -0.03257 0.23149 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11629 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09502 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.06821 25 4XX -0.00112 -0.00534 0.00000 0.00000 0.00000 26 4YY -0.00111 -0.00563 0.00000 0.00000 0.00000 27 4ZZ -0.00110 -0.00598 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00196 0.03198 0.06822 0.03322 0.00002 32 2S -0.00099 0.01456 0.03250 0.01568 0.00001 33 3PX -0.00019 0.00218 0.00060 0.00177 0.00000 34 3PY -0.00008 0.00096 0.00175 -0.00003 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00083 36 4 H 1S -0.00192 0.03123 0.07040 0.02978 0.00022 37 2S -0.00102 0.01459 0.03802 0.01559 0.00014 38 3PX -0.00019 0.00217 0.00053 0.00160 0.00001 39 3PY -0.00008 0.00090 0.00188 -0.00001 -0.00001 40 3PZ 0.00000 0.00001 -0.00001 -0.00002 0.00085 41 5 H 1S -0.00190 0.03103 0.00000 0.03620 0.06416 42 2S -0.00101 0.01480 0.00000 0.01964 0.03447 43 3PX 0.00000 0.00000 0.00118 0.00000 0.00000 44 3PY -0.00010 0.00111 0.00000 -0.00005 0.00108 45 3PZ -0.00016 0.00196 0.00000 0.00161 0.00098 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00005 0.00000 0.00000 -0.00021 48 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 50 2PZ 0.00000 -0.00021 0.00000 0.00000 -0.00090 51 3S 0.00006 -0.00082 0.00000 0.00001 -0.00359 52 3PX 0.00000 0.00000 -0.00078 0.00000 0.00000 53 3PY 0.00000 -0.00001 0.00000 0.00023 0.00001 54 3PZ 0.00017 -0.00194 0.00000 -0.00001 -0.00480 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 57 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00014 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 62 2S 0.00000 -0.00010 0.00005 0.00003 -0.00024 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00009 0.00000 0.00000 0.00040 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 72 2S 0.00000 -0.00015 0.00008 0.00006 -0.00032 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00004 -0.00007 -0.00012 -0.00003 78 2PX 0.00000 -0.00002 -0.00001 -0.00019 -0.00006 79 2PY 0.00000 -0.00011 -0.00015 -0.00015 -0.00020 80 2PZ 0.00000 -0.00007 -0.00003 -0.00016 -0.00001 81 3S 0.00006 -0.00075 -0.00157 -0.00188 -0.00010 82 3PX 0.00000 0.00009 -0.00003 -0.00131 -0.00002 83 3PY 0.00009 -0.00098 -0.00110 -0.00031 -0.00151 84 3PZ 0.00009 -0.00104 0.00032 -0.00107 -0.00006 85 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 86 4YY 0.00000 0.00000 0.00001 0.00002 0.00002 87 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00002 0.00001 90 4YZ 0.00000 0.00001 0.00002 0.00004 0.00002 91 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00007 0.00022 0.00012 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 97 2S 0.00000 -0.00012 -0.00006 -0.00010 -0.00006 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 102 2S 0.00000 -0.00015 0.00014 -0.00019 -0.00012 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00004 -0.00006 -0.00011 -0.00002 108 2PX 0.00000 -0.00006 -0.00007 -0.00019 -0.00009 109 2PY 0.00000 -0.00007 -0.00010 -0.00012 -0.00016 110 2PZ 0.00000 -0.00006 -0.00003 -0.00016 -0.00001 111 3S 0.00005 -0.00051 -0.00143 -0.00147 0.00005 112 3PX 0.00004 -0.00049 -0.00050 -0.00134 -0.00030 113 3PY 0.00005 -0.00041 -0.00091 0.00012 -0.00120 114 3PZ 0.00009 -0.00098 -0.00009 -0.00077 -0.00005 115 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 116 4YY 0.00000 0.00000 0.00000 0.00002 0.00001 117 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 119 4XZ 0.00000 0.00000 0.00001 0.00002 0.00001 120 4YZ 0.00000 0.00001 0.00001 0.00003 0.00002 121 15 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 122 2S 0.00000 -0.00009 0.00001 -0.00017 -0.00007 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00006 0.00004 0.00024 0.00013 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 -0.00010 -0.00026 0.00001 0.00001 137 3PX 0.00000 -0.00014 -0.00009 -0.00005 -0.00002 138 3PY 0.00000 -0.00004 -0.00014 -0.00001 0.00004 139 3PZ 0.00000 -0.00010 -0.00032 0.00007 0.00001 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00001 0.00003 -0.00001 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.29832 22 3PX 0.00000 0.09533 23 3PY 0.00000 0.00000 0.08029 24 3PZ 0.00000 0.00000 0.00000 0.04663 25 4XX -0.00211 0.00000 0.00000 0.00000 0.00138 26 4YY -0.00424 0.00000 0.00000 0.00000 0.00004 27 4ZZ -0.00631 0.00000 0.00000 0.00000 -0.00024 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.04601 0.04425 0.02099 0.00003 0.00150 32 2S 0.02550 0.03341 0.01431 0.00003 0.00172 33 3PX 0.00126 -0.00005 0.00041 0.00000 0.00002 34 3PY 0.00052 0.00040 0.00008 0.00000 -0.00007 35 3PZ 0.00000 0.00000 0.00000 0.00041 0.00000 36 4 H 1S 0.04376 0.04492 0.01587 0.00031 0.00191 37 2S 0.02419 0.03803 0.01287 0.00027 0.00219 38 3PX 0.00125 -0.00003 0.00033 0.00000 0.00003 39 3PY 0.00047 0.00043 0.00011 0.00000 -0.00006 40 3PZ 0.00001 0.00000 -0.00001 0.00042 0.00000 41 5 H 1S 0.04240 0.00001 0.02573 0.03565 -0.00119 42 2S 0.02135 0.00000 0.02131 0.03066 -0.00232 43 3PX 0.00000 0.00073 0.00000 0.00000 0.00000 44 3PY 0.00069 0.00000 0.00005 0.00016 0.00000 45 3PZ 0.00103 0.00000 0.00036 -0.00009 -0.00005 46 6 C 1S 0.00006 0.00000 0.00000 0.00017 0.00000 47 2S -0.00082 0.00000 0.00001 -0.00196 0.00000 48 2PX 0.00000 -0.00078 0.00000 0.00000 0.00000 49 2PY -0.00002 0.00000 0.00023 0.00001 0.00000 50 2PZ -0.00356 0.00000 -0.00001 -0.00480 0.00000 51 3S -0.00231 0.00000 0.00004 -0.00670 -0.00003 52 3PX 0.00000 -0.00264 0.00000 0.00000 0.00000 53 3PY -0.00004 0.00000 0.00098 0.00001 0.00000 54 3PZ -0.00662 0.00000 -0.00001 -0.00564 -0.00001 55 4XX -0.00004 0.00000 0.00000 -0.00001 0.00000 56 4YY 0.00003 0.00000 0.00000 -0.00012 0.00000 57 4ZZ 0.00004 0.00000 0.00000 0.00038 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 61 7 H 1S -0.00026 -0.00020 -0.00001 -0.00026 0.00000 62 2S -0.00112 -0.00011 0.00015 -0.00027 0.00001 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ -0.00001 0.00001 0.00000 -0.00002 0.00000 66 8 H 1S 0.00009 0.00000 0.00002 0.00016 0.00000 67 2S 0.00110 0.00000 0.00006 0.00191 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S -0.00044 -0.00024 0.00001 -0.00036 0.00000 72 2S -0.00168 -0.00014 0.00028 -0.00055 0.00001 73 3PX -0.00001 0.00000 0.00000 -0.00001 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ -0.00001 0.00001 0.00000 -0.00002 0.00000 76 10 C 1S 0.00005 0.00009 0.00011 0.00000 0.00000 77 2S -0.00065 -0.00105 -0.00133 0.00006 0.00000 78 2PX 0.00009 -0.00006 -0.00138 0.00004 0.00000 79 2PY -0.00171 -0.00110 -0.00047 -0.00142 0.00001 80 2PZ -0.00155 0.00017 -0.00110 -0.00005 0.00000 81 3S -0.00099 -0.00404 -0.00395 0.00097 0.00012 82 3PX 0.00119 0.00011 -0.00209 0.00065 0.00002 83 3PY -0.00282 -0.00188 0.00007 -0.00238 0.00012 84 3PZ -0.00371 0.00093 -0.00144 0.00004 0.00007 85 4XX -0.00010 -0.00001 -0.00016 -0.00009 0.00000 86 4YY -0.00002 0.00003 0.00010 0.00005 0.00000 87 4ZZ 0.00012 0.00007 0.00014 0.00003 0.00000 88 4XY -0.00003 -0.00001 -0.00002 -0.00001 0.00000 89 4XZ -0.00001 0.00000 0.00003 0.00001 0.00000 90 4YZ 0.00008 0.00004 0.00009 0.00002 0.00000 91 11 H 1S 0.00009 0.00001 0.00009 0.00009 0.00000 92 2S 0.00105 0.00031 0.00123 0.00066 -0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S -0.00035 0.00003 -0.00063 0.00002 0.00000 97 2S -0.00139 0.00015 -0.00075 -0.00010 -0.00001 98 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 99 3PY -0.00002 0.00000 -0.00001 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S -0.00038 -0.00032 0.00004 -0.00025 0.00000 102 2S -0.00148 0.00051 -0.00017 -0.00058 0.00005 103 3PX -0.00001 -0.00001 -0.00001 -0.00001 0.00000 104 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 106 14 C 1S 0.00005 0.00008 0.00010 0.00000 0.00000 107 2S -0.00051 -0.00094 -0.00134 0.00011 0.00000 108 2PX -0.00098 -0.00031 -0.00077 -0.00029 0.00000 109 2PY -0.00055 -0.00070 -0.00095 -0.00115 0.00001 110 2PZ -0.00163 0.00012 -0.00179 -0.00011 0.00001 111 3S -0.00141 -0.00372 -0.00254 0.00119 0.00012 112 3PX -0.00176 -0.00002 -0.00057 0.00025 0.00008 113 3PY -0.00059 -0.00150 0.00011 -0.00186 0.00005 114 3PZ -0.00330 0.00033 -0.00147 0.00005 0.00007 115 4XX -0.00001 0.00001 -0.00029 -0.00009 0.00000 116 4YY -0.00006 -0.00002 0.00017 0.00004 0.00000 117 4ZZ 0.00006 0.00005 0.00018 0.00003 0.00000 118 4XY -0.00006 -0.00001 -0.00002 -0.00001 0.00000 119 4XZ -0.00002 0.00001 -0.00004 0.00001 0.00000 120 4YZ 0.00010 0.00004 0.00015 0.00003 0.00000 121 15 H 1S -0.00064 -0.00004 -0.00100 -0.00002 0.00000 122 2S -0.00316 0.00007 -0.00247 -0.00024 -0.00001 123 3PX -0.00001 0.00000 -0.00001 0.00000 0.00000 124 3PY -0.00001 0.00000 -0.00003 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00008 0.00000 0.00020 0.00010 0.00000 127 2S 0.00100 0.00016 0.00225 0.00084 -0.00001 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 O 1S 0.00001 0.00001 -0.00001 0.00000 0.00000 132 2S -0.00012 -0.00023 0.00017 0.00002 0.00000 133 2PX -0.00013 -0.00014 0.00006 -0.00006 0.00000 134 2PY -0.00016 -0.00014 -0.00006 0.00005 0.00000 135 2PZ 0.00015 -0.00006 0.00035 0.00004 0.00000 136 3S -0.00140 -0.00105 0.00100 0.00041 0.00002 137 3PX -0.00075 -0.00010 0.00012 -0.00002 0.00004 138 3PY -0.00092 -0.00055 -0.00064 0.00021 0.00001 139 3PZ 0.00123 -0.00038 0.00171 0.00006 0.00003 140 4XX -0.00002 -0.00007 -0.00001 -0.00002 0.00000 141 4YY 0.00005 0.00003 -0.00002 -0.00001 0.00000 142 4ZZ 0.00001 -0.00001 0.00001 -0.00001 0.00000 143 4XY 0.00001 0.00002 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00002 -0.00001 0.00000 0.00000 145 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 146 18 H 1S 0.00001 0.00002 -0.00002 0.00000 0.00000 147 2S 0.00012 0.00016 -0.00014 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00057 27 4ZZ 0.00010 0.00163 28 4XY 0.00000 0.00000 0.00116 29 4XZ 0.00000 0.00000 0.00000 0.00022 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00180 31 3 H 1S -0.00082 -0.00113 0.00300 0.00000 0.00000 32 2S -0.00047 -0.00195 0.00051 0.00000 0.00000 33 3PX -0.00007 -0.00005 0.00004 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 36 4 H 1S -0.00097 -0.00112 0.00291 0.00003 0.00001 37 2S -0.00071 -0.00214 0.00055 0.00000 0.00000 38 3PX -0.00007 -0.00005 0.00003 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 41 5 H 1S -0.00021 0.00091 0.00000 0.00000 0.00331 42 2S 0.00004 0.00154 0.00000 0.00000 0.00062 43 3PX 0.00000 0.00000 -0.00006 -0.00002 0.00000 44 3PY 0.00000 -0.00010 0.00000 0.00000 0.00002 45 3PZ -0.00003 0.00001 0.00000 0.00000 0.00006 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00002 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ -0.00001 0.00015 0.00000 0.00000 0.00000 51 3S 0.00002 0.00005 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 54 3PZ -0.00013 0.00040 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00002 -0.00004 0.00000 -0.00001 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 -0.00001 0.00000 0.00000 0.00001 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00002 -0.00005 0.00001 0.00000 0.00001 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00001 0.00000 0.00000 78 2PX 0.00002 -0.00001 0.00001 0.00001 0.00000 79 2PY 0.00002 -0.00001 0.00003 0.00002 0.00001 80 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 81 3S 0.00000 -0.00011 0.00008 0.00000 -0.00004 82 3PX 0.00004 -0.00008 0.00001 0.00001 -0.00001 83 3PY 0.00009 -0.00015 0.00007 0.00003 -0.00002 84 3PZ 0.00003 -0.00002 0.00004 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 -0.00001 0.00000 0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S -0.00003 0.00002 0.00001 0.00000 -0.00001 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00003 -0.00002 -0.00001 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00001 0.00000 0.00000 108 2PX 0.00001 -0.00001 0.00002 0.00001 0.00000 109 2PY 0.00001 -0.00001 0.00003 0.00002 0.00001 110 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 111 3S -0.00002 -0.00008 0.00007 0.00000 -0.00004 112 3PX 0.00003 -0.00012 0.00004 0.00001 -0.00003 113 3PY 0.00006 -0.00009 0.00007 0.00004 -0.00002 114 3PZ 0.00002 -0.00001 0.00005 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00003 0.00002 0.00000 0.00000 -0.00001 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00001 0.00000 0.00000 0.00001 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PX 0.00000 -0.00001 -0.00001 -0.00001 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.21165 32 2S 0.08336 0.08860 33 3PX 0.00000 0.00000 0.00042 34 3PY 0.00000 0.00000 0.00000 0.00024 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 36 4 H 1S -0.00039 -0.00472 0.00008 0.00000 0.00000 37 2S -0.00548 -0.01164 0.00014 0.00000 0.00000 38 3PX 0.00008 0.00015 0.00001 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00039 -0.00477 0.00000 0.00004 0.00004 42 2S -0.00515 -0.01168 -0.00006 0.00009 0.00014 43 3PX 0.00004 0.00013 0.00000 0.00000 0.00000 44 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 45 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00005 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 50 2PZ -0.00001 -0.00024 0.00000 0.00000 0.00000 51 3S -0.00026 -0.00112 0.00000 0.00000 -0.00001 52 3PX -0.00020 -0.00011 0.00000 0.00000 0.00001 53 3PY -0.00001 0.00016 0.00000 0.00000 0.00000 54 3PZ -0.00026 -0.00028 0.00000 0.00000 -0.00002 55 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00004 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00023 0.00000 0.00000 0.00000 62 2S 0.00023 0.00212 0.00000 0.00000 0.00002 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00001 0.00002 0.00000 0.00000 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 72 2S -0.00003 -0.00034 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00008 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00011 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00007 0.00000 0.00000 0.00000 81 3S 0.00010 0.00097 0.00000 0.00000 0.00000 82 3PX 0.00008 0.00059 0.00000 0.00000 0.00000 83 3PY 0.00009 0.00095 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00030 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 102 2S 0.00000 0.00001 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00028 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 109 2PY -0.00001 -0.00090 0.00000 0.00000 0.00000 110 2PZ 0.00000 -0.00020 0.00000 0.00000 0.00000 111 3S -0.00030 -0.00096 0.00000 -0.00002 0.00000 112 3PX -0.00009 0.00012 0.00000 0.00000 0.00000 113 3PY -0.00063 -0.00223 0.00000 -0.00002 -0.00001 114 3PZ -0.00007 -0.00020 0.00000 -0.00001 0.00000 115 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 118 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00003 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 127 2S 0.00000 0.00026 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 O 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 132 2S 0.00000 0.00029 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00011 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00080 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00037 0.00000 0.00000 0.00000 136 3S -0.00012 0.00328 0.00002 0.00001 0.00002 137 3PX 0.00006 0.00092 0.00001 0.00000 0.00001 138 3PY -0.00021 0.00323 0.00004 0.00002 0.00003 139 3PZ -0.00025 0.00181 0.00004 0.00002 0.00000 140 4XX 0.00000 -0.00004 0.00000 0.00000 0.00000 141 4YY 0.00000 -0.00016 0.00000 0.00000 0.00000 142 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 145 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 147 2S 0.00002 -0.00021 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.21429 37 2S 0.09337 0.10411 38 3PX 0.00000 0.00000 0.00037 39 3PY 0.00000 0.00000 0.00000 0.00025 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 41 5 H 1S -0.00040 -0.00542 0.00000 0.00004 0.00004 42 2S -0.00558 -0.01363 -0.00006 0.00008 0.00015 43 3PX 0.00004 0.00015 0.00000 0.00000 0.00000 44 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 45 3PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00007 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 50 2PZ -0.00002 -0.00032 0.00000 0.00000 0.00000 51 3S -0.00044 -0.00169 -0.00001 0.00000 -0.00001 52 3PX -0.00025 -0.00015 0.00000 0.00000 0.00001 53 3PY 0.00001 0.00030 0.00000 0.00000 0.00001 54 3PZ -0.00036 -0.00057 -0.00001 0.00000 -0.00002 55 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 62 2S -0.00003 -0.00034 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00001 0.00003 0.00000 0.00000 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00032 0.00000 0.00000 0.00000 72 2S 0.00032 0.00259 0.00000 0.00000 0.00002 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 78 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 79 2PY -0.00002 -0.00013 0.00000 0.00000 0.00000 80 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 81 3S -0.00037 -0.00147 0.00000 -0.00002 0.00000 82 3PX 0.00002 -0.00007 0.00000 0.00000 0.00000 83 3PY -0.00063 -0.00079 0.00000 -0.00001 -0.00001 84 3PZ 0.00009 0.00041 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00001 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 97 2S -0.00003 -0.00033 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00027 0.00000 0.00000 0.00000 102 2S 0.00033 0.00252 0.00000 0.00001 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00008 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00019 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00014 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 111 3S 0.00008 0.00095 0.00000 0.00000 0.00000 112 3PX 0.00015 0.00129 0.00000 0.00000 0.00000 113 3PY 0.00006 0.00065 0.00000 0.00000 0.00000 114 3PZ 0.00001 0.00025 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00009 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 136 3S 0.00000 0.00006 0.00000 0.00000 0.00000 137 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00004 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00009 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5 H 1S 0.21464 42 2S 0.09441 0.10645 43 3PX 0.00000 0.00000 0.00014 44 3PY 0.00000 0.00000 0.00000 0.00021 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00009 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00040 0.00000 0.00000 0.00000 51 3S 0.00009 0.00110 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00002 0.00005 0.00000 0.00000 0.00000 54 3PZ 0.00016 0.00192 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 62 2S 0.00000 0.00002 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 -0.00019 0.00000 0.00000 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 72 2S 0.00000 0.00003 0.00000 0.00000 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 78 2PX -0.00001 -0.00010 0.00000 0.00000 0.00000 79 2PY 0.00000 -0.00018 0.00000 0.00000 0.00000 80 2PZ -0.00001 0.00005 0.00000 0.00000 0.00000 81 3S -0.00038 -0.00121 -0.00001 0.00000 -0.00002 82 3PX -0.00021 -0.00044 0.00000 0.00000 -0.00001 83 3PY 0.00010 -0.00002 -0.00001 0.00000 0.00000 84 3PZ -0.00041 0.00004 0.00001 0.00001 -0.00001 85 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00030 0.00000 0.00000 0.00000 97 2S 0.00033 0.00264 0.00000 0.00001 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 102 2S -0.00004 -0.00035 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 108 2PX -0.00001 -0.00016 0.00000 0.00000 0.00000 109 2PY 0.00000 -0.00009 0.00000 0.00000 0.00000 110 2PZ -0.00001 0.00014 0.00000 0.00000 0.00000 111 3S -0.00031 -0.00099 0.00000 0.00000 -0.00001 112 3PX -0.00022 -0.00059 0.00000 0.00000 -0.00001 113 3PY 0.00018 0.00029 0.00000 0.00000 0.00000 114 3PZ -0.00033 0.00005 0.00000 0.00001 -0.00001 115 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 120 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00039 0.00000 0.00000 0.00000 122 2S 0.00040 0.00326 0.00001 0.00001 0.00001 123 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00001 -0.00008 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 136 3S 0.00000 -0.00003 0.00000 0.00000 0.00000 137 3PX -0.00001 -0.00008 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ -0.00001 -0.00052 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 C 1S 2.05254 47 2S -0.01293 0.31596 48 2PX 0.00000 0.00000 0.44362 49 2PY 0.00000 0.00000 0.00000 0.39399 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.34104 51 3S -0.03257 0.23153 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.11629 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09596 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.06725 55 4XX -0.00112 -0.00533 0.00000 0.00000 0.00000 56 4YY -0.00111 -0.00562 0.00000 0.00000 0.00000 57 4ZZ -0.00110 -0.00600 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S -0.00196 0.03199 0.06830 0.03318 -0.00001 62 2S -0.00099 0.01456 0.03252 0.01566 -0.00001 63 3PX -0.00019 0.00218 0.00061 0.00177 0.00000 64 3PY -0.00008 0.00096 0.00175 -0.00003 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00082 66 8 H 1S -0.00190 0.03103 0.00000 0.03777 0.06260 67 2S -0.00101 0.01480 0.00000 0.02048 0.03363 68 3PX 0.00000 0.00000 0.00118 0.00000 0.00000 69 3PY -0.00010 0.00116 0.00000 -0.00006 0.00112 70 3PZ -0.00016 0.00191 0.00000 0.00166 0.00091 71 9 H 1S -0.00192 0.03123 0.07037 0.02989 0.00013 72 2S -0.00102 0.01461 0.03799 0.01566 0.00009 73 3PX -0.00019 0.00216 0.00053 0.00160 0.00000 74 3PY -0.00008 0.00090 0.00188 -0.00001 -0.00001 75 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.00085 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00004 -0.00007 -0.00012 -0.00003 78 2PX 0.00000 -0.00002 -0.00001 -0.00019 -0.00006 79 2PY 0.00000 -0.00011 -0.00015 -0.00014 -0.00021 80 2PZ 0.00000 -0.00008 -0.00003 -0.00017 -0.00001 81 3S 0.00006 -0.00075 -0.00158 -0.00185 -0.00012 82 3PX 0.00000 0.00009 -0.00003 -0.00130 -0.00003 83 3PY 0.00008 -0.00094 -0.00110 -0.00026 -0.00152 84 3PZ 0.00009 -0.00108 0.00032 -0.00108 -0.00008 85 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 86 4YY 0.00000 0.00000 0.00001 0.00002 0.00002 87 4ZZ 0.00000 0.00000 0.00001 0.00001 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00002 0.00001 90 4YZ 0.00000 0.00001 0.00002 0.00004 0.00002 91 11 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 92 2S 0.00000 -0.00012 -0.00006 -0.00009 -0.00006 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00009 0.00007 0.00021 0.00013 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 102 2S 0.00000 -0.00015 0.00014 -0.00019 -0.00012 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00004 -0.00006 -0.00010 -0.00003 108 2PX 0.00000 -0.00006 -0.00007 -0.00018 -0.00010 109 2PY 0.00000 -0.00007 -0.00010 -0.00011 -0.00016 110 2PZ 0.00000 -0.00006 -0.00003 -0.00016 -0.00001 111 3S 0.00005 -0.00051 -0.00143 -0.00146 0.00003 112 3PX 0.00004 -0.00050 -0.00050 -0.00132 -0.00032 113 3PY 0.00005 -0.00038 -0.00089 0.00014 -0.00121 114 3PZ 0.00009 -0.00101 -0.00010 -0.00078 -0.00007 115 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 116 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 117 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 119 4XZ 0.00000 0.00000 0.00001 0.00002 0.00001 120 4YZ 0.00000 0.00001 0.00001 0.00003 0.00002 121 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00006 0.00004 0.00024 0.00014 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 127 2S 0.00000 -0.00009 0.00001 -0.00016 -0.00008 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 136 3S 0.00000 -0.00010 -0.00027 0.00001 0.00001 137 3PX 0.00000 -0.00014 -0.00009 -0.00005 -0.00003 138 3PY 0.00000 -0.00004 -0.00014 -0.00001 0.00004 139 3PZ 0.00000 -0.00010 -0.00033 0.00007 0.00001 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00003 -0.00001 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.29841 52 3PX 0.00000 0.09533 53 3PY 0.00000 0.00000 0.08112 54 3PZ 0.00000 0.00000 0.00000 0.04573 55 4XX -0.00210 0.00000 0.00000 0.00000 0.00138 56 4YY -0.00417 0.00000 0.00000 0.00000 0.00004 57 4ZZ -0.00639 0.00000 0.00000 0.00000 -0.00024 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.04603 0.04429 0.02100 -0.00003 0.00151 62 2S 0.02551 0.03341 0.01433 -0.00003 0.00172 63 3PX 0.00126 -0.00005 0.00041 0.00000 0.00002 64 3PY 0.00052 0.00040 0.00008 0.00000 -0.00007 65 3PZ 0.00000 0.00000 0.00000 0.00041 0.00000 66 8 H 1S 0.04240 0.00001 0.02672 0.03465 -0.00119 67 2S 0.02134 0.00000 0.02215 0.02982 -0.00232 68 3PX 0.00000 0.00073 0.00000 0.00000 0.00000 69 3PY 0.00072 0.00000 0.00004 0.00017 0.00000 70 3PZ 0.00100 0.00000 0.00037 -0.00009 -0.00005 71 9 H 1S 0.04377 0.04490 0.01599 0.00021 0.00190 72 2S 0.02420 0.03801 0.01298 0.00018 0.00218 73 3PX 0.00125 -0.00003 0.00033 0.00000 0.00003 74 3PY 0.00047 0.00043 0.00011 0.00000 -0.00006 75 3PZ 0.00000 0.00000 0.00000 0.00041 0.00000 76 10 C 1S 0.00005 0.00008 0.00011 0.00000 0.00000 77 2S -0.00065 -0.00105 -0.00131 0.00005 0.00000 78 2PX 0.00009 -0.00006 -0.00137 0.00003 0.00000 79 2PY -0.00166 -0.00109 -0.00042 -0.00144 0.00001 80 2PZ -0.00161 0.00017 -0.00112 -0.00007 0.00000 81 3S -0.00098 -0.00404 -0.00392 0.00095 0.00012 82 3PX 0.00119 0.00011 -0.00209 0.00065 0.00002 83 3PY -0.00271 -0.00188 0.00010 -0.00239 0.00011 84 3PZ -0.00382 0.00093 -0.00145 0.00002 0.00007 85 4XX -0.00010 -0.00001 -0.00016 -0.00009 0.00000 86 4YY -0.00002 0.00003 0.00009 0.00004 0.00000 87 4ZZ 0.00013 0.00007 0.00015 0.00004 0.00000 88 4XY -0.00003 -0.00001 -0.00002 -0.00001 0.00000 89 4XZ -0.00001 0.00000 0.00003 0.00001 0.00000 90 4YZ 0.00008 0.00004 0.00009 0.00002 0.00000 91 11 H 1S -0.00035 0.00003 -0.00063 0.00002 0.00000 92 2S -0.00139 0.00014 -0.00074 -0.00012 -0.00001 93 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 94 3PY -0.00002 0.00000 -0.00001 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00009 0.00001 0.00009 0.00009 0.00000 97 2S 0.00105 0.00031 0.00120 0.00069 -0.00001 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S -0.00038 -0.00031 0.00004 -0.00025 0.00000 102 2S -0.00148 0.00051 -0.00016 -0.00059 0.00005 103 3PX -0.00001 -0.00001 -0.00001 -0.00001 0.00000 104 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00001 -0.00001 0.00000 0.00000 106 14 C 1S 0.00005 0.00008 0.00010 0.00000 0.00000 107 2S -0.00051 -0.00094 -0.00133 0.00009 0.00000 108 2PX -0.00098 -0.00031 -0.00076 -0.00031 0.00000 109 2PY -0.00051 -0.00069 -0.00087 -0.00117 0.00001 110 2PZ -0.00167 0.00012 -0.00182 -0.00014 0.00001 111 3S -0.00142 -0.00372 -0.00255 0.00118 0.00012 112 3PX -0.00178 -0.00002 -0.00058 0.00024 0.00008 113 3PY -0.00051 -0.00148 0.00014 -0.00187 0.00005 114 3PZ -0.00338 0.00033 -0.00148 0.00003 0.00007 115 4XX -0.00001 0.00001 -0.00028 -0.00010 0.00000 116 4YY -0.00006 -0.00002 0.00015 0.00004 0.00000 117 4ZZ 0.00006 0.00005 0.00019 0.00003 0.00000 118 4XY -0.00006 -0.00001 -0.00002 -0.00001 0.00000 119 4XZ -0.00002 0.00001 -0.00004 0.00001 0.00000 120 4YZ 0.00010 0.00004 0.00015 0.00003 0.00000 121 15 H 1S 0.00008 0.00000 0.00019 0.00011 0.00000 122 2S 0.00100 0.00016 0.00220 0.00088 -0.00001 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S -0.00065 -0.00004 -0.00100 -0.00002 0.00000 127 2S -0.00317 0.00007 -0.00245 -0.00028 -0.00001 128 3PX -0.00001 0.00000 -0.00001 0.00000 0.00000 129 3PY -0.00001 0.00000 -0.00003 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 O 1S 0.00001 0.00001 -0.00001 0.00000 0.00000 132 2S -0.00012 -0.00023 0.00017 0.00003 0.00000 133 2PX -0.00013 -0.00014 0.00006 -0.00007 0.00000 134 2PY -0.00016 -0.00013 -0.00006 0.00005 0.00000 135 2PZ 0.00015 -0.00007 0.00035 0.00005 0.00000 136 3S -0.00140 -0.00107 0.00098 0.00044 0.00002 137 3PX -0.00076 -0.00010 0.00010 -0.00002 0.00004 138 3PY -0.00091 -0.00054 -0.00065 0.00022 0.00001 139 3PZ 0.00123 -0.00040 0.00170 0.00008 0.00003 140 4XX -0.00002 -0.00007 -0.00001 -0.00002 0.00000 141 4YY 0.00005 0.00003 -0.00002 -0.00001 0.00000 142 4ZZ 0.00001 -0.00001 0.00001 -0.00001 0.00000 143 4XY 0.00001 0.00002 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00002 -0.00001 0.00000 0.00000 145 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 146 18 H 1S 0.00001 0.00002 -0.00002 0.00000 0.00000 147 2S 0.00012 0.00016 -0.00014 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00056 57 4ZZ 0.00010 0.00166 58 4XY 0.00000 0.00000 0.00116 59 4XZ 0.00000 0.00000 0.00000 0.00023 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00179 61 7 H 1S -0.00082 -0.00114 0.00300 0.00000 0.00000 62 2S -0.00047 -0.00196 0.00051 0.00000 0.00000 63 3PX -0.00007 -0.00005 0.00004 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 66 8 H 1S -0.00014 0.00079 0.00000 0.00000 0.00337 67 2S 0.00014 0.00143 0.00000 0.00000 0.00063 68 3PX 0.00000 0.00000 -0.00006 -0.00001 0.00000 69 3PY 0.00000 -0.00010 0.00000 0.00000 0.00003 70 3PZ -0.00003 0.00001 0.00000 0.00000 0.00006 71 9 H 1S -0.00096 -0.00112 0.00292 0.00002 0.00001 72 2S -0.00070 -0.00214 0.00055 0.00000 0.00000 73 3PX -0.00007 -0.00005 0.00003 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00001 0.00000 0.00000 78 2PX 0.00002 -0.00001 0.00001 0.00001 0.00001 79 2PY 0.00002 -0.00001 0.00003 0.00002 0.00001 80 2PZ 0.00001 0.00000 0.00002 0.00000 0.00000 81 3S 0.00000 -0.00011 0.00008 0.00000 -0.00004 82 3PX 0.00004 -0.00008 0.00001 0.00001 -0.00001 83 3PY 0.00009 -0.00015 0.00007 0.00003 -0.00002 84 3PZ 0.00003 -0.00002 0.00004 0.00000 -0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00003 0.00002 0.00001 0.00000 -0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00001 -0.00001 0.00000 0.00001 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00003 -0.00002 -0.00001 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00001 0.00000 0.00000 108 2PX 0.00001 -0.00001 0.00002 0.00001 0.00000 109 2PY 0.00001 -0.00001 0.00003 0.00002 0.00001 110 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 111 3S -0.00002 -0.00009 0.00007 0.00000 -0.00004 112 3PX 0.00004 -0.00012 0.00004 0.00001 -0.00003 113 3PY 0.00006 -0.00009 0.00006 0.00004 -0.00002 114 3PZ 0.00002 -0.00002 0.00005 0.00000 -0.00001 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00001 0.00000 0.00000 0.00001 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00003 0.00002 0.00000 0.00000 -0.00001 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 7 H 1S 0.21166 62 2S 0.08334 0.08857 63 3PX 0.00000 0.00000 0.00042 64 3PY 0.00000 0.00000 0.00000 0.00024 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 66 8 H 1S -0.00039 -0.00477 0.00000 0.00004 0.00004 67 2S -0.00515 -0.01168 -0.00006 0.00009 0.00013 68 3PX 0.00004 0.00013 0.00000 0.00000 0.00000 69 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 70 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 71 9 H 1S -0.00039 -0.00472 0.00008 0.00000 0.00000 72 2S -0.00547 -0.01162 0.00014 0.00000 0.00000 73 3PX 0.00008 0.00015 0.00001 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00008 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00011 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00007 0.00000 0.00000 0.00000 81 3S 0.00010 0.00097 0.00000 0.00000 0.00000 82 3PX 0.00008 0.00059 0.00000 0.00000 0.00000 83 3PY 0.00009 0.00093 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00032 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 102 2S 0.00000 0.00001 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00028 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 109 2PY -0.00001 -0.00089 0.00000 0.00000 0.00000 110 2PZ 0.00000 -0.00022 0.00000 0.00000 0.00000 111 3S -0.00030 -0.00096 0.00000 -0.00002 0.00000 112 3PX -0.00009 0.00012 0.00000 0.00000 0.00000 113 3PY -0.00063 -0.00222 0.00000 -0.00002 -0.00001 114 3PZ -0.00008 -0.00023 0.00000 -0.00001 0.00000 115 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 118 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00003 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 122 2S 0.00000 0.00026 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 O 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 132 2S 0.00000 0.00029 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00011 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00079 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00039 0.00000 0.00000 0.00000 136 3S -0.00012 0.00330 0.00002 0.00001 0.00002 137 3PX 0.00006 0.00091 0.00001 0.00000 0.00001 138 3PY -0.00021 0.00317 0.00004 0.00002 0.00003 139 3PZ -0.00026 0.00189 0.00004 0.00002 0.00001 140 4XX 0.00000 -0.00004 0.00000 0.00000 0.00000 141 4YY 0.00000 -0.00016 0.00000 0.00000 0.00000 142 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 145 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 147 2S 0.00002 -0.00021 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 8 H 1S 0.21465 67 2S 0.09441 0.10645 68 3PX 0.00000 0.00000 0.00014 69 3PY 0.00000 0.00000 0.00000 0.00021 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 71 9 H 1S -0.00040 -0.00558 0.00004 0.00004 0.00000 72 2S -0.00541 -0.01363 0.00015 0.00008 -0.00006 73 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 74 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 75 3PZ 0.00004 0.00015 0.00000 0.00000 0.00000 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 78 2PX -0.00001 -0.00010 0.00000 0.00000 0.00000 79 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 80 2PZ -0.00001 0.00005 0.00000 0.00000 0.00000 81 3S -0.00038 -0.00120 -0.00001 0.00000 -0.00002 82 3PX -0.00021 -0.00044 0.00000 0.00000 -0.00001 83 3PY 0.00010 -0.00002 -0.00001 0.00000 0.00000 84 3PZ -0.00041 0.00004 0.00001 0.00001 -0.00001 85 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00030 0.00000 0.00000 0.00000 92 2S 0.00033 0.00263 0.00000 0.00001 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00001 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 102 2S -0.00004 -0.00035 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 108 2PX -0.00001 -0.00016 0.00000 0.00000 0.00000 109 2PY 0.00000 -0.00009 0.00000 0.00000 0.00000 110 2PZ -0.00001 0.00013 0.00000 0.00000 0.00000 111 3S -0.00031 -0.00100 0.00000 0.00000 -0.00001 112 3PX -0.00022 -0.00059 0.00000 0.00000 -0.00001 113 3PY 0.00018 0.00029 0.00000 0.00000 0.00000 114 3PZ -0.00033 0.00005 0.00000 0.00001 -0.00001 115 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 120 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00001 -0.00008 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00039 0.00000 0.00000 0.00000 127 2S 0.00040 0.00328 0.00001 0.00001 0.00001 128 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 136 3S 0.00000 -0.00003 0.00000 0.00000 0.00000 137 3PX -0.00001 -0.00008 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ -0.00001 -0.00052 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 9 H 1S 0.21429 72 2S 0.09336 0.10407 73 3PX 0.00000 0.00000 0.00037 74 3PY 0.00000 0.00000 0.00000 0.00025 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 76 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 78 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 79 2PY -0.00002 -0.00013 0.00000 0.00000 0.00000 80 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 81 3S -0.00037 -0.00147 0.00000 -0.00002 0.00000 82 3PX 0.00002 -0.00007 0.00000 0.00000 0.00000 83 3PY -0.00063 -0.00080 0.00000 -0.00001 -0.00001 84 3PZ 0.00009 0.00041 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 92 2S -0.00003 -0.00033 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00001 0.00001 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00027 0.00000 0.00000 0.00000 102 2S 0.00033 0.00252 0.00000 0.00001 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00008 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00019 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00014 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 111 3S 0.00008 0.00095 0.00000 0.00000 0.00000 112 3PX 0.00015 0.00129 0.00000 0.00000 0.00000 113 3PY 0.00006 0.00064 0.00000 0.00000 0.00000 114 3PZ 0.00001 0.00027 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00009 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 136 3S 0.00000 0.00006 0.00000 0.00000 0.00000 137 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00003 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00009 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 10 C 1S 2.05245 77 2S -0.01287 0.31535 78 2PX 0.00000 0.00000 0.35332 79 2PY 0.00000 0.00000 0.00000 0.38799 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.43800 81 3S -0.03250 0.23096 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.07361 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.09005 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.11396 85 4XX -0.00111 -0.00570 0.00000 0.00000 0.00000 86 4YY -0.00111 -0.00570 0.00000 0.00000 0.00000 87 4ZZ -0.00110 -0.00558 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S -0.00190 0.03103 0.00018 0.03241 0.06784 92 2S -0.00098 0.01430 0.00011 0.01705 0.03593 93 3PX 0.00000 0.00001 0.00088 -0.00002 -0.00001 94 3PY -0.00008 0.00098 -0.00001 -0.00002 0.00189 95 3PZ -0.00018 0.00208 0.00001 0.00165 0.00045 96 12 H 1S -0.00190 0.03104 0.00018 0.03084 0.06942 97 2S -0.00098 0.01430 0.00011 0.01622 0.03676 98 3PX 0.00000 0.00001 0.00088 -0.00002 -0.00001 99 3PY -0.00008 0.00094 -0.00001 -0.00002 0.00185 100 3PZ -0.00018 0.00213 0.00001 0.00162 0.00052 101 13 H 1S -0.00192 0.03148 0.06766 0.03269 0.00000 102 2S -0.00108 0.01537 0.03491 0.01718 0.00000 103 3PX -0.00017 0.00207 0.00115 0.00150 0.00000 104 3PY -0.00009 0.00102 0.00105 -0.00001 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00115 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00006 -0.00028 0.00000 0.00000 108 2PX 0.00000 -0.00019 -0.00072 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00001 -0.00002 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 111 3S 0.00009 -0.00148 -0.00505 0.00008 0.00000 112 3PX 0.00017 -0.00161 -0.00253 -0.00003 0.00000 113 3PY 0.00000 0.00000 0.00014 0.00017 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00081 115 4XX 0.00000 0.00002 0.00015 0.00000 0.00000 116 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 -0.00001 -0.00002 0.00000 -0.00001 122 2S 0.00000 -0.00013 -0.00007 0.00005 0.00003 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 -0.00001 -0.00002 0.00000 -0.00001 127 2S 0.00000 -0.00012 -0.00007 0.00006 0.00003 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00000 0.00003 0.00000 0.00000 137 3PX 0.00000 0.00001 0.00006 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.29056 82 3PX 0.00000 0.05301 83 3PY 0.00000 0.00000 0.06889 84 3PZ 0.00000 0.00000 0.00000 0.09327 85 4XX -0.00562 0.00000 0.00000 0.00000 0.00160 86 4YY -0.00447 0.00000 0.00000 0.00000 0.00009 87 4ZZ -0.00259 0.00000 0.00000 0.00000 -0.00024 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S 0.04338 0.00028 0.01845 0.04336 -0.00112 92 2S 0.02309 0.00023 0.01536 0.03572 -0.00219 93 3PX 0.00001 0.00046 -0.00001 0.00000 0.00000 94 3PY 0.00052 0.00000 0.00006 0.00043 0.00000 95 3PZ 0.00120 0.00000 0.00033 -0.00004 -0.00005 96 12 H 1S 0.04337 0.00029 0.01750 0.04432 -0.00112 97 2S 0.02308 0.00023 0.01458 0.03651 -0.00219 98 3PX 0.00001 0.00046 -0.00001 0.00000 0.00000 99 3PY 0.00050 0.00000 0.00007 0.00042 0.00000 100 3PZ 0.00122 0.00000 0.00033 -0.00004 -0.00005 101 13 H 1S 0.04412 0.03916 0.02335 0.00000 0.00119 102 2S 0.02516 0.03215 0.01908 0.00000 0.00171 103 3PX 0.00111 -0.00007 0.00034 0.00000 0.00002 104 3PY 0.00063 0.00016 0.00007 0.00000 -0.00009 105 3PZ 0.00000 0.00000 0.00000 0.00071 0.00000 106 14 C 1S 0.00009 0.00024 0.00000 0.00000 0.00000 107 2S -0.00142 -0.00314 0.00004 0.00000 0.00002 108 2PX -0.00212 -0.00319 -0.00001 0.00000 0.00016 109 2PY -0.00002 0.00012 0.00003 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00093 0.00000 111 3S -0.00461 -0.00940 0.00024 0.00000 0.00017 112 3PX -0.00328 -0.00178 -0.00002 0.00000 0.00040 113 3PY -0.00003 0.00022 0.00099 0.00000 -0.00001 114 3PZ 0.00000 0.00000 0.00000 -0.00241 0.00000 115 4XX -0.00001 0.00024 0.00000 0.00000 0.00001 116 4YY 0.00003 -0.00008 0.00000 0.00000 0.00000 117 4ZZ 0.00001 0.00006 0.00000 0.00000 0.00000 118 4XY 0.00001 0.00002 -0.00002 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S -0.00027 -0.00011 -0.00003 -0.00036 0.00000 122 2S -0.00044 0.00074 0.00014 -0.00065 -0.00007 123 3PX 0.00000 -0.00001 0.00000 0.00001 0.00000 124 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 125 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 126 16 H 1S -0.00027 -0.00012 -0.00003 -0.00036 0.00000 127 2S -0.00044 0.00073 0.00013 -0.00065 -0.00007 128 3PX 0.00000 -0.00001 0.00000 0.00001 0.00000 129 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 130 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 131 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00001 0.00000 0.00000 0.00000 133 2PX 0.00003 0.00006 0.00001 0.00000 0.00000 134 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 136 3S 0.00006 0.00058 -0.00002 0.00000 0.00000 137 3PX 0.00039 0.00076 0.00008 0.00000 0.00000 138 3PY 0.00000 -0.00007 0.00001 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 140 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 141 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00002 -0.00010 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00061 87 4ZZ 0.00005 0.00136 88 4XY 0.00000 0.00000 0.00177 89 4XZ 0.00000 0.00000 0.00000 0.00024 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00125 91 11 H 1S -0.00082 0.00160 0.00001 0.00002 0.00311 92 2S -0.00043 0.00195 0.00000 0.00000 0.00059 93 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 94 3PY 0.00000 -0.00007 0.00000 0.00000 0.00003 95 3PZ -0.00007 0.00002 0.00000 0.00000 0.00003 96 12 H 1S -0.00087 0.00174 0.00001 0.00003 0.00303 97 2S -0.00053 0.00206 0.00000 0.00000 0.00057 98 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 99 3PY 0.00000 -0.00006 0.00000 0.00000 0.00002 100 3PZ -0.00007 0.00002 0.00000 0.00000 0.00003 101 13 H 1S -0.00045 -0.00117 0.00310 0.00000 0.00000 102 2S -0.00029 -0.00218 0.00055 0.00000 0.00000 103 3PX -0.00004 -0.00005 0.00006 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00006 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00001 -0.00004 -0.00001 0.00000 0.00000 112 3PX -0.00012 0.00001 -0.00001 0.00000 0.00000 113 3PY 0.00000 0.00000 -0.00005 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00003 0.00002 0.00000 0.00000 0.00001 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00003 0.00002 0.00000 0.00000 0.00001 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 11 H 1S 0.21407 92 2S 0.09242 0.10311 93 3PX 0.00000 0.00000 0.00011 94 3PY 0.00000 0.00000 0.00000 0.00026 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 96 12 H 1S -0.00041 -0.00536 0.00000 0.00000 0.00009 97 2S -0.00536 -0.01310 0.00000 0.00000 0.00017 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00008 0.00016 0.00000 0.00000 0.00001 101 13 H 1S -0.00039 -0.00530 0.00004 0.00004 0.00000 102 2S -0.00508 -0.01257 0.00015 0.00008 -0.00005 103 3PX 0.00001 -0.00006 0.00000 0.00000 0.00000 104 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 105 3PZ 0.00004 0.00014 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 108 2PX -0.00002 -0.00040 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00008 0.00000 0.00000 0.00000 111 3S -0.00051 -0.00154 -0.00002 0.00000 -0.00001 112 3PX -0.00021 -0.00042 -0.00001 0.00000 0.00000 113 3PY 0.00006 0.00021 0.00001 0.00000 0.00000 114 3PZ -0.00024 -0.00030 0.00001 0.00000 0.00000 115 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00003 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 -0.00007 0.00000 0.00000 0.00000 122 2S -0.00002 -0.00068 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00044 0.00000 0.00000 0.00000 127 2S 0.00037 0.00369 0.00003 0.00000 0.00000 128 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00002 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 12 H 1S 0.21408 97 2S 0.09242 0.10311 98 3PX 0.00000 0.00000 0.00011 99 3PY 0.00000 0.00000 0.00000 0.00025 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 101 13 H 1S -0.00039 -0.00530 0.00004 0.00004 0.00000 102 2S -0.00508 -0.01254 0.00015 0.00008 -0.00005 103 3PX 0.00001 -0.00006 0.00000 0.00000 0.00000 104 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 105 3PZ 0.00004 0.00015 0.00000 0.00000 0.00000 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 108 2PX -0.00002 -0.00040 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00008 0.00000 0.00000 0.00000 111 3S -0.00051 -0.00154 -0.00002 0.00000 -0.00001 112 3PX -0.00021 -0.00042 -0.00001 0.00000 0.00000 113 3PY 0.00006 0.00020 0.00001 0.00000 0.00000 114 3PZ -0.00024 -0.00030 0.00001 0.00000 0.00000 115 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00043 0.00000 0.00000 0.00000 122 2S 0.00037 0.00369 0.00003 0.00000 0.00000 123 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 -0.00007 0.00000 0.00000 0.00000 127 2S -0.00002 -0.00068 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00002 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 13 H 1S 0.21342 102 2S 0.09069 0.09822 103 3PX 0.00000 0.00000 0.00040 104 3PY 0.00000 0.00000 0.00000 0.00020 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 106 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00011 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00034 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00012 0.00151 0.00000 0.00000 0.00000 112 3PX 0.00009 0.00121 0.00000 0.00000 0.00000 113 3PY 0.00003 0.00016 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 122 2S -0.00001 -0.00010 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 127 2S -0.00001 -0.00011 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 137 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 14 C 1S 2.05111 107 2S -0.01369 0.33285 108 2PX 0.00000 0.00000 0.31536 109 2PY 0.00000 0.00000 0.00000 0.37021 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.46317 111 3S -0.02983 0.21528 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.05780 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.06291 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.10112 115 4XX -0.00108 -0.00528 0.00000 0.00000 0.00000 116 4YY -0.00109 -0.00559 0.00000 0.00000 0.00000 117 4ZZ -0.00104 -0.00668 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S -0.00190 0.03215 0.00009 0.02959 0.07108 122 2S -0.00106 0.01448 0.00000 0.01510 0.04152 123 3PX 0.00000 0.00001 0.00055 0.00000 -0.00002 124 3PY -0.00007 0.00095 0.00000 -0.00001 0.00185 125 3PZ -0.00017 0.00216 0.00000 0.00162 0.00061 126 16 H 1S -0.00190 0.03216 0.00009 0.03088 0.06979 127 2S -0.00106 0.01451 0.00000 0.01580 0.04080 128 3PX 0.00000 0.00001 0.00055 0.00000 -0.00002 129 3PY -0.00007 0.00099 0.00000 -0.00001 0.00188 130 3PZ -0.00017 0.00212 0.00000 0.00165 0.00055 131 17 O 1S 0.00000 -0.00007 -0.00041 -0.00038 0.00000 132 2S -0.00003 0.00156 0.00797 0.00780 0.00000 133 2PX -0.00026 0.01228 0.01885 0.02263 0.00000 134 2PY -0.00017 0.00906 0.02793 0.00813 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00037 136 3S 0.00074 -0.01079 0.00166 0.00342 0.00000 137 3PX -0.00201 0.01938 0.01068 0.02257 0.00000 138 3PY -0.00170 0.01807 0.03361 0.00134 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00620 140 4XX -0.00006 0.00054 -0.00091 0.00164 0.00000 141 4YY -0.00010 0.00175 0.00371 0.00033 0.00000 142 4ZZ 0.00000 -0.00021 -0.00025 -0.00012 0.00000 143 4XY -0.00023 0.00231 0.00195 0.00075 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00084 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00078 146 18 H 1S 0.00000 -0.00049 -0.00099 -0.00020 0.00000 147 2S 0.00017 -0.00216 -0.00476 -0.00052 0.00000 148 3PX 0.00000 0.00001 0.00021 0.00001 0.00000 149 3PY 0.00000 0.00002 0.00007 -0.00001 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.27542 112 3PX 0.00000 0.04905 113 3PY 0.00000 0.00000 0.03979 114 3PZ 0.00000 0.00000 0.00000 0.07371 115 4XX -0.00876 0.00000 0.00000 0.00000 0.00290 116 4YY -0.00359 0.00000 0.00000 0.00000 -0.00012 117 4ZZ -0.00028 0.00000 0.00000 0.00000 -0.00039 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.04832 0.00031 0.01408 0.03602 -0.00130 122 2S 0.03182 0.00025 0.01005 0.02979 -0.00287 123 3PX 0.00000 0.00024 0.00000 0.00000 0.00000 124 3PY 0.00041 0.00000 -0.00002 0.00036 0.00000 125 3PZ 0.00124 0.00001 0.00031 -0.00004 -0.00005 126 16 H 1S 0.04833 0.00032 0.01472 0.03538 -0.00130 127 2S 0.03188 0.00025 0.01054 0.02928 -0.00288 128 3PX 0.00000 0.00024 0.00000 0.00000 0.00000 129 3PY 0.00043 0.00000 -0.00003 0.00036 0.00000 130 3PZ 0.00122 0.00001 0.00032 -0.00004 -0.00005 131 17 O 1S 0.00096 0.00093 0.00011 0.00000 -0.00003 132 2S -0.01531 -0.00983 -0.00163 0.00000 0.00079 133 2PX 0.00962 0.00077 0.00718 0.00000 -0.00078 134 2PY 0.00162 0.01694 -0.00024 0.00000 0.00395 135 2PZ 0.00000 0.00000 0.00000 0.00813 0.00000 136 3S -0.04617 -0.03579 -0.00581 0.00000 -0.00051 137 3PX 0.01327 -0.00129 0.00829 0.00000 -0.00085 138 3PY 0.00105 0.02743 -0.00183 0.00000 0.00586 139 3PZ 0.00000 0.00000 0.00000 0.01580 0.00000 140 4XX 0.00029 -0.00059 0.00071 0.00000 0.00004 141 4YY 0.00165 0.00367 -0.00014 0.00000 0.00036 142 4ZZ 0.00009 -0.00007 0.00019 0.00000 -0.00003 143 4XY 0.00079 0.00002 -0.00003 0.00000 -0.00012 144 4XZ 0.00000 0.00000 0.00000 0.00033 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00054 0.00000 146 18 H 1S -0.00638 0.00232 -0.00139 0.00000 0.00043 147 2S -0.00649 0.00153 -0.00097 0.00000 0.00086 148 3PX -0.00035 0.00033 -0.00008 0.00000 0.00004 149 3PY 0.00007 0.00017 -0.00008 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 116 117 118 119 120 116 4YY 0.00131 117 4ZZ 0.00003 0.00175 118 4XY 0.00000 0.00000 0.00313 119 4XZ 0.00000 0.00000 0.00000 0.00125 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00255 121 15 H 1S -0.00084 0.00176 0.00000 0.00009 0.00404 122 2S -0.00019 0.00219 0.00000 0.00003 0.00102 123 3PX 0.00000 0.00000 -0.00005 0.00003 0.00000 124 3PY 0.00000 -0.00008 0.00000 0.00000 0.00002 125 3PZ -0.00007 0.00002 0.00000 0.00000 0.00004 126 16 H 1S -0.00077 0.00161 0.00000 0.00009 0.00412 127 2S -0.00004 0.00203 0.00000 0.00003 0.00104 128 3PX 0.00000 0.00000 -0.00005 0.00003 0.00000 129 3PY 0.00000 -0.00008 0.00000 0.00000 0.00003 130 3PZ -0.00007 0.00002 0.00000 0.00000 0.00004 131 17 O 1S -0.00003 0.00000 -0.00016 0.00000 0.00000 132 2S 0.00076 -0.00021 0.00292 0.00000 0.00000 133 2PX 0.00174 -0.00041 0.00396 0.00000 0.00000 134 2PY -0.00080 -0.00039 0.00104 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00208 0.00193 136 3S 0.00320 -0.00056 0.00256 0.00000 0.00000 137 3PX 0.00245 -0.00174 0.00111 0.00000 0.00000 138 3PY -0.00172 -0.00209 0.00009 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00338 0.00332 140 4XX 0.00004 -0.00004 -0.00009 0.00000 0.00000 141 4YY -0.00010 -0.00005 0.00006 0.00000 0.00000 142 4ZZ 0.00000 0.00002 -0.00004 0.00000 0.00000 143 4XY 0.00006 -0.00007 0.00024 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 145 4YZ 0.00000 0.00000 0.00000 0.00019 0.00007 146 18 H 1S -0.00005 0.00000 -0.00007 0.00000 0.00000 147 2S -0.00048 0.00009 -0.00016 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 121 122 123 124 125 121 15 H 1S 0.22250 122 2S 0.10665 0.14136 123 3PX 0.00000 0.00000 0.00006 124 3PY 0.00000 0.00000 0.00000 0.00024 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 126 16 H 1S -0.00061 -0.00912 0.00000 0.00000 0.00008 127 2S -0.00912 -0.02832 0.00000 0.00000 0.00013 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00008 0.00014 0.00000 0.00000 0.00001 131 17 O 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 132 2S -0.00002 0.00011 0.00000 0.00000 0.00000 133 2PX -0.00003 -0.00053 0.00000 0.00000 0.00000 134 2PY -0.00012 -0.00280 0.00000 0.00000 0.00000 135 2PZ -0.00013 -0.00358 0.00000 0.00000 0.00000 136 3S -0.00013 0.00503 0.00000 -0.00001 0.00000 137 3PX -0.00048 -0.00114 0.00003 0.00005 0.00000 138 3PY -0.00261 -0.00991 0.00007 0.00009 -0.00003 139 3PZ -0.00370 -0.01574 0.00007 -0.00001 0.00000 140 4XX -0.00001 -0.00013 0.00000 0.00000 0.00000 141 4YY 0.00000 -0.00032 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 143 4XY 0.00003 0.00002 0.00000 0.00000 0.00000 144 4XZ 0.00002 0.00006 0.00000 0.00000 0.00000 145 4YZ 0.00001 -0.00010 0.00000 0.00000 0.00000 146 18 H 1S -0.00001 -0.00052 0.00000 0.00000 0.00000 147 2S -0.00020 -0.00126 -0.00002 0.00000 0.00000 148 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 149 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 150 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.22251 127 2S 0.10666 0.14141 128 3PX 0.00000 0.00000 0.00006 129 3PY 0.00000 0.00000 0.00000 0.00025 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 131 17 O 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 132 2S -0.00002 0.00010 0.00000 0.00000 0.00000 133 2PX -0.00003 -0.00052 0.00000 0.00000 0.00000 134 2PY -0.00013 -0.00292 0.00000 0.00000 0.00000 135 2PZ -0.00013 -0.00348 0.00000 0.00000 0.00000 136 3S -0.00014 0.00496 0.00000 -0.00001 0.00000 137 3PX -0.00046 -0.00107 0.00003 0.00005 0.00000 138 3PY -0.00273 -0.01041 0.00007 0.00009 -0.00003 139 3PZ -0.00359 -0.01530 0.00007 -0.00001 0.00000 140 4XX -0.00001 -0.00013 0.00000 0.00000 0.00000 141 4YY 0.00000 -0.00033 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 143 4XY 0.00003 0.00002 0.00000 0.00000 0.00000 144 4XZ 0.00002 0.00006 0.00000 0.00000 0.00000 145 4YZ 0.00001 -0.00009 0.00000 0.00000 0.00000 146 18 H 1S -0.00001 -0.00050 0.00000 0.00000 0.00000 147 2S -0.00019 -0.00120 -0.00002 0.00000 0.00000 148 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 149 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 150 3PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 O 1S 2.07453 132 2S -0.04065 0.49369 133 2PX 0.00000 0.00000 0.52939 134 2PY 0.00000 0.00000 0.00000 0.65609 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.84712 136 3S -0.03939 0.42802 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.13019 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.20536 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.30918 140 4XX -0.00059 0.00178 0.00000 0.00000 0.00000 141 4YY -0.00035 -0.00626 0.00000 0.00000 0.00000 142 4ZZ -0.00038 -0.00579 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00142 0.02360 0.06630 0.02279 0.00000 147 2S 0.00019 -0.00369 0.01694 0.00552 0.00000 148 3PX -0.00039 0.00505 0.00351 0.00369 0.00000 149 3PY -0.00016 0.00211 0.00317 0.00015 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00379 136 137 138 139 140 136 3S 0.72126 137 3PX 0.00000 0.13041 138 3PY 0.00000 0.00000 0.25723 139 3PZ 0.00000 0.00000 0.00000 0.45136 140 4XX 0.00252 0.00000 0.00000 0.00000 0.00044 141 4YY -0.01919 0.00000 0.00000 0.00000 -0.00005 142 4ZZ -0.00710 0.00000 0.00000 0.00000 0.00003 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.01810 0.06527 0.03008 0.00001 0.00007 147 2S -0.02790 0.02795 0.01207 0.00000 0.00003 148 3PX 0.00297 0.00016 0.00170 0.00000 0.00000 149 3PY 0.00222 0.00104 0.00120 0.00000 0.00004 150 3PZ 0.00000 0.00000 0.00000 0.00546 0.00000 141 142 143 144 145 141 4YY 0.00325 142 4ZZ 0.00001 0.00041 143 4XY 0.00000 0.00000 0.00141 144 4XZ 0.00000 0.00000 0.00000 0.00011 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 146 18 H 1S 0.00253 -0.00061 0.00339 0.00000 0.00000 147 2S 0.00214 -0.00020 0.00033 0.00000 0.00000 148 3PX 0.00027 -0.00008 0.00012 0.00000 0.00000 149 3PY 0.00005 -0.00002 -0.00005 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00021 146 147 148 149 150 146 18 H 1S 0.20180 147 2S 0.05514 0.04126 148 3PX 0.00000 0.00000 0.00155 149 3PY 0.00000 0.00000 0.00000 0.00088 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00089 Gross orbital populations: 1 1 1 N 1S 1.99178 2 2S 0.78122 3 2PX 0.82308 4 2PY 0.82187 5 2PZ 0.82838 6 3S 0.89122 7 3PX 0.40701 8 3PY 0.41581 9 3PZ 0.42859 10 4XX -0.00363 11 4YY -0.00533 12 4ZZ -0.00283 13 4XY 0.01264 14 4XZ 0.00791 15 4YZ 0.01221 16 2 C 1S 1.99208 17 2S 0.69514 18 2PX 0.77342 19 2PY 0.69597 20 2PZ 0.62236 21 3S 0.60693 22 3PX 0.35289 23 3PY 0.27447 24 3PZ 0.18700 25 4XX -0.00813 26 4YY -0.01194 27 4ZZ -0.00596 28 4XY 0.00965 29 4XZ 0.00176 30 4YZ 0.01384 31 3 H 1S 0.52152 32 2S 0.26154 33 3PX 0.00655 34 3PY 0.00403 35 3PZ 0.00167 36 4 H 1S 0.52648 37 2S 0.28500 38 3PX 0.00610 39 3PY 0.00411 40 3PZ 0.00166 41 5 H 1S 0.52701 42 2S 0.28865 43 3PX 0.00235 44 3PY 0.00338 45 3PZ 0.00614 46 6 C 1S 1.99208 47 2S 0.69516 48 2PX 0.77346 49 2PY 0.69911 50 2PZ 0.61915 51 3S 0.60701 52 3PX 0.35288 53 3PY 0.27786 54 3PZ 0.18349 55 4XX -0.00812 56 4YY -0.01201 57 4ZZ -0.00585 58 4XY 0.00962 59 4XZ 0.00178 60 4YZ 0.01378 61 7 H 1S 0.52155 62 2S 0.26146 63 3PX 0.00656 64 3PY 0.00403 65 3PZ 0.00167 66 8 H 1S 0.52703 67 2S 0.28865 68 3PX 0.00234 69 3PY 0.00348 70 3PZ 0.00604 71 9 H 1S 0.52649 72 2S 0.28501 73 3PX 0.00610 74 3PY 0.00412 75 3PZ 0.00165 76 10 C 1S 1.99208 77 2S 0.69429 78 2PX 0.63837 79 2PY 0.69009 80 2PZ 0.76541 81 3S 0.60589 82 3PX 0.20395 83 3PY 0.26125 84 3PZ 0.34797 85 4XX -0.00574 86 4YY -0.01177 87 4ZZ -0.00862 88 4XY 0.01362 89 4XZ 0.00180 90 4YZ 0.01027 91 11 H 1S 0.52591 92 2S 0.28221 93 3PX 0.00173 94 3PY 0.00419 95 3PZ 0.00597 96 12 H 1S 0.52594 97 2S 0.28221 98 3PX 0.00173 99 3PY 0.00409 100 3PZ 0.00607 101 13 H 1S 0.52475 102 2S 0.27836 103 3PX 0.00634 104 3PY 0.00326 105 3PZ 0.00230 106 14 C 1S 1.99216 107 2S 0.70381 108 2PX 0.56927 109 2PY 0.65571 110 2PZ 0.78719 111 3S 0.47869 112 3PX 0.09687 113 3PY 0.16372 114 3PZ 0.31156 115 4XX 0.00297 116 4YY -0.00697 117 4ZZ -0.00953 118 4XY 0.02305 119 4XZ 0.00919 120 4YZ 0.01945 121 15 H 1S 0.53669 122 2S 0.29774 123 3PX 0.00114 124 3PY 0.00393 125 3PZ 0.00615 126 16 H 1S 0.53670 127 2S 0.29773 128 3PX 0.00114 129 3PY 0.00401 130 3PZ 0.00606 131 17 O 1S 1.99237 132 2S 0.89054 133 2PX 0.81760 134 2PY 0.95676 135 2PZ 1.16567 136 3S 0.98311 137 3PX 0.39759 138 3PY 0.57048 139 3PZ 0.74425 140 4XX 0.00646 141 4YY -0.00705 142 4ZZ -0.01413 143 4XY 0.01098 144 4XZ 0.00145 145 4YZ 0.00310 146 18 H 1S 0.47960 147 2S 0.11794 148 3PX 0.01866 149 3PY 0.01081 150 3PZ 0.01031 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.878323 0.228383 -0.027528 -0.029389 -0.029452 0.228428 2 C 0.228383 4.939432 0.390763 0.390354 0.387623 -0.046419 3 H -0.027528 0.390763 0.467729 -0.021772 -0.021472 -0.002391 4 H -0.029389 0.390354 -0.021772 0.505857 -0.024500 -0.003548 5 H -0.029452 0.387623 -0.021472 -0.024500 0.510634 0.003830 6 C 0.228428 -0.046419 -0.002391 -0.003548 0.003830 4.939458 7 H -0.027554 -0.002398 0.002616 -0.000408 0.000030 0.390777 8 H -0.029481 0.003832 0.000030 0.000046 -0.000202 0.387623 9 H -0.029394 -0.003540 -0.000409 0.003271 0.000046 0.390371 10 C 0.240363 -0.042150 0.003524 -0.003229 -0.002983 -0.042125 11 H -0.028884 0.004011 -0.000179 0.000021 0.000014 -0.003440 12 H -0.028914 -0.003444 0.000012 -0.000393 0.003300 0.004012 13 H -0.028185 -0.003020 0.000018 0.003153 -0.000420 -0.003009 14 C 0.221540 -0.038933 -0.005754 0.003907 -0.002211 -0.039027 15 H -0.036417 -0.007927 -0.000190 -0.000082 0.004089 0.005100 16 H -0.036562 0.005104 0.000274 -0.000135 -0.000080 -0.007957 17 O -0.060047 -0.002382 0.010288 0.000196 -0.000690 -0.002452 18 H 0.004694 0.000177 -0.000243 0.000000 -0.000026 0.000178 7 8 9 10 11 12 1 N -0.027554 -0.029481 -0.029394 0.240363 -0.028884 -0.028914 2 C -0.002398 0.003832 -0.003540 -0.042150 0.004011 -0.003444 3 H 0.002616 0.000030 -0.000409 0.003524 -0.000179 0.000012 4 H -0.000408 0.000046 0.003271 -0.003229 0.000021 -0.000393 5 H 0.000030 -0.000202 0.000046 -0.002983 0.000014 0.003300 6 C 0.390777 0.387623 0.390371 -0.042125 -0.003440 0.004012 7 H 0.467662 -0.021474 -0.021739 0.003525 0.000012 -0.000180 8 H -0.021474 0.510655 -0.024492 -0.002976 0.003293 0.000014 9 H -0.021739 -0.024492 0.505810 -0.003232 -0.000391 0.000021 10 C 0.003525 -0.002976 -0.003232 4.919912 0.388991 0.389007 11 H 0.000012 0.003293 -0.000391 0.388991 0.502745 -0.023720 12 H -0.000180 0.000014 0.000021 0.389007 -0.023720 0.502763 13 H 0.000018 -0.000422 0.003157 0.392234 -0.022802 -0.022766 14 C -0.005776 -0.002218 0.003908 -0.041675 -0.003423 -0.003437 15 H 0.000275 -0.000080 -0.000136 -0.001168 -0.000776 0.004547 16 H -0.000193 0.004110 -0.000082 -0.001175 0.004551 -0.000773 17 O 0.010308 -0.000690 0.000194 0.002134 0.000007 0.000006 18 H -0.000243 -0.000026 0.000000 -0.000130 -0.000003 -0.000003 13 14 15 16 17 18 1 N -0.028185 0.221540 -0.036417 -0.036562 -0.060047 0.004694 2 C -0.003020 -0.038933 -0.007927 0.005104 -0.002382 0.000177 3 H 0.000018 -0.005754 -0.000190 0.000274 0.010288 -0.000243 4 H 0.003153 0.003907 -0.000082 -0.000135 0.000196 0.000000 5 H -0.000420 -0.002211 0.004089 -0.000080 -0.000690 -0.000026 6 C -0.003009 -0.039027 0.005100 -0.007957 -0.002452 0.000178 7 H 0.000018 -0.005776 0.000275 -0.000193 0.010308 -0.000243 8 H -0.000422 -0.002218 -0.000080 0.004110 -0.000690 -0.000026 9 H 0.003157 0.003908 -0.000136 -0.000082 0.000194 0.000000 10 C 0.392234 -0.041675 -0.001168 -0.001175 0.002134 -0.000130 11 H -0.022802 -0.003423 -0.000776 0.004551 0.000007 -0.000003 12 H -0.022766 -0.003437 0.004547 -0.000773 0.000006 -0.000003 13 H 0.493750 0.003577 -0.000103 -0.000105 -0.000078 0.000004 14 C 0.003577 4.703018 0.385468 0.385538 0.251823 -0.019181 15 H -0.000103 0.385468 0.577846 -0.046739 -0.035931 -0.002138 16 H -0.000105 0.385538 -0.046739 0.577929 -0.036013 -0.002057 17 O -0.000078 0.251823 -0.035931 -0.036013 8.082814 0.299676 18 H 0.000004 -0.019181 -0.002138 -0.002057 0.299676 0.356655 Mulliken atomic charges: 1 1 N -0.409923 2 C -0.199464 3 H 0.204683 4 H 0.176651 5 H 0.172470 6 C -0.199408 7 H 0.204741 8 H 0.172457 9 H 0.176636 10 C -0.198847 11 H 0.179972 12 H 0.179947 13 H 0.184998 14 C 0.202855 15 H 0.154363 16 H 0.154365 17 O -0.519164 18 H 0.362668 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.409923 2 C 0.354340 6 C 0.354427 10 C 0.346069 14 C 0.511583 17 O -0.156496 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 601.1816 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8160 Y= 1.3514 Z= -0.0156 Tot= 1.5788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3889 YY= -30.3530 ZZ= -31.3145 XY= 3.2053 XZ= -0.0429 YZ= -0.0095 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2966 YY= -1.6676 ZZ= -2.6290 XY= 3.2053 XZ= -0.0429 YZ= -0.0095 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.7936 YYY= 0.1149 ZZZ= 0.0219 XYY= 0.8894 XXY= 9.3846 XXZ= -0.1268 XZZ= -0.5611 YZZ= -1.1582 YYZ= -0.0242 XYZ= -0.0214 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4261 YYYY= -186.6679 ZZZZ= -177.2927 XXXY= 21.9601 XXXZ= -0.3549 YYYX= 0.4769 YYYZ= 0.1380 ZZZX= -0.0149 ZZZY= -0.0729 XXYY= -77.1540 XXZZ= -90.5928 YYZZ= -56.1642 XXYZ= -0.1332 YYXZ= -0.0070 ZZXY= 0.5378 N-N= 2.860320371151D+02 E-N=-1.234277042506D+03 KE= 2.866397579383D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.341894 29.027384 2 O -14.641371 21.960140 3 O -10.469512 15.888909 4 O -10.412814 15.883955 5 O -10.403868 15.884700 6 O -10.403857 15.883093 7 O -1.238874 2.276506 8 O -1.173852 2.059960 9 O -0.922201 1.421025 10 O -0.917050 1.418362 11 O -0.906929 1.625662 12 O -0.796913 1.572980 13 O -0.731847 1.476193 14 O -0.699657 1.185364 15 O -0.699203 1.415301 16 O -0.661047 1.438080 17 O -0.639189 1.176274 18 O -0.602732 1.154409 19 O -0.589608 1.239753 20 O -0.584210 1.428161 21 O -0.574620 1.178915 22 O -0.571204 1.184536 23 O -0.571017 1.295946 24 O -0.540912 2.048085 25 O -0.466283 2.196186 26 V -0.119931 1.130996 27 V -0.091786 1.447892 28 V -0.064427 1.305157 29 V -0.064332 1.240075 30 V -0.059888 1.836639 31 V -0.044764 1.484975 32 V -0.024534 1.343337 33 V -0.019842 1.485881 34 V -0.014041 1.510268 35 V -0.004968 1.219038 36 V -0.004613 0.952880 37 V 0.003348 1.254495 38 V 0.015307 1.318768 39 V 0.022031 1.274501 40 V 0.040106 1.083898 41 V 0.052715 1.138372 42 V 0.064782 1.969402 43 V 0.290448 1.780229 44 V 0.299344 1.803962 45 V 0.302798 1.832063 46 V 0.324415 1.761617 47 V 0.331932 2.415872 48 V 0.375681 2.472521 49 V 0.420375 1.799153 50 V 0.426969 1.846893 51 V 0.470731 1.902206 52 V 0.520464 2.341743 53 V 0.554104 2.677439 54 V 0.556753 2.666973 55 V 0.579812 2.428326 56 V 0.621941 2.509626 57 V 0.624525 2.290433 58 V 0.639769 2.283697 59 V 0.671875 2.358611 60 V 0.674188 2.184291 61 V 0.691681 2.361540 62 V 0.700295 2.308836 63 V 0.712627 2.377353 64 V 0.721750 2.395329 65 V 0.728996 2.427345 66 V 0.735659 2.570325 67 V 0.745615 2.435826 68 V 0.753204 2.488338 69 V 0.780647 2.506445 70 V 0.784797 2.517918 71 V 0.848359 2.865048 72 V 0.893200 2.926955 73 V 1.003889 2.536786 74 V 1.045172 2.355076 75 V 1.136164 2.515585 76 V 1.160819 2.801066 77 V 1.249611 2.414000 78 V 1.279957 2.545542 79 V 1.293498 2.551455 80 V 1.311455 2.564556 81 V 1.312466 2.582665 82 V 1.419631 2.739812 83 V 1.450021 2.716079 84 V 1.560440 3.156044 85 V 1.621613 3.234904 86 V 1.624032 3.018723 87 V 1.636710 3.184495 88 V 1.645401 3.121686 89 V 1.657249 3.003585 90 V 1.670560 3.362925 91 V 1.682444 3.469873 92 V 1.708756 3.257114 93 V 1.766682 3.089981 94 V 1.790230 3.328294 95 V 1.829011 2.917342 96 V 1.829324 2.882945 97 V 1.846345 2.866080 98 V 1.868519 3.211379 99 V 1.869876 3.231943 100 V 1.882344 3.363736 101 V 1.912503 3.235259 102 V 1.919868 3.514654 103 V 1.926402 3.294665 104 V 1.929427 3.212819 105 V 1.935268 3.166065 106 V 1.970692 3.355280 107 V 2.099428 3.443560 108 V 2.117235 3.453664 109 V 2.158205 3.542580 110 V 2.214942 3.349121 111 V 2.234330 3.362474 112 V 2.239572 3.690681 113 V 2.351832 3.580437 114 V 2.374439 3.659067 115 V 2.407067 3.745638 116 V 2.433983 3.653655 117 V 2.451095 3.655058 118 V 2.468583 3.660991 119 V 2.469550 3.701653 120 V 2.474850 3.676139 121 V 2.499006 3.656479 122 V 2.507524 3.847708 123 V 2.540468 3.893842 124 V 2.633598 3.879793 125 V 2.673445 3.794829 126 V 2.689684 4.335209 127 V 2.701392 4.028610 128 V 2.713463 4.014842 129 V 2.743785 4.161345 130 V 2.746181 4.171959 131 V 2.754075 4.169198 132 V 2.834531 4.384431 133 V 2.982234 4.939478 134 V 3.046129 4.962258 135 V 3.056004 4.959812 136 V 3.074307 5.011658 137 V 3.214355 5.058038 138 V 3.220777 5.059367 139 V 3.230730 5.205222 140 V 3.243870 5.087855 141 V 3.249039 5.209422 142 V 3.280461 6.124887 143 V 3.312021 5.132943 144 V 3.324779 5.144128 145 V 3.838800 9.733748 146 V 4.004934 10.377879 147 V 4.326910 10.238626 148 V 4.335779 10.144561 149 V 4.343243 10.119881 150 V 4.345415 10.146867 Total kinetic energy from orbitals= 2.866397579383D+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) MO 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 N 1 S Cor( 1S) 1.99949 -14.47234 2 N 1 S Val( 2S) 1.26410 -0.81683 3 N 1 S Ryd( 3S) 0.00086 1.53616 4 N 1 S Ryd( 4S) 0.00001 3.89342 5 N 1 px Val( 2p) 1.34254 -0.49417 6 N 1 px Ryd( 3p) 0.00069 0.79662 7 N 1 py Val( 2p) 1.34776 -0.49329 8 N 1 py Ryd( 3p) 0.00079 0.80868 9 N 1 pz Val( 2p) 1.35194 -0.49179 10 N 1 pz Ryd( 3p) 0.00037 0.80499 11 N 1 dxy Ryd( 3d) 0.00112 2.15428 12 N 1 dxz Ryd( 3d) 0.00071 1.72416 13 N 1 dyz Ryd( 3d) 0.00104 2.14392 14 N 1 dx2y2 Ryd( 3d) 0.00062 1.81874 15 N 1 dz2 Ryd( 3d) 0.00101 2.04664 16 C 2 S Cor( 1S) 1.99946 -10.28092 17 C 2 S Val( 2S) 1.11669 -0.46689 18 C 2 S Ryd( 3S) 0.00136 1.11696 19 C 2 S Ryd( 4S) 0.00002 4.14435 20 C 2 px Val( 2p) 1.29387 -0.29132 21 C 2 px Ryd( 3p) 0.00344 0.53634 22 C 2 py Val( 2p) 1.11904 -0.27908 23 C 2 py Ryd( 3p) 0.00343 0.49181 24 C 2 pz Val( 2p) 0.94382 -0.26557 25 C 2 pz Ryd( 3p) 0.00318 0.45034 26 C 2 dxy Ryd( 3d) 0.00089 2.35262 27 C 2 dxz Ryd( 3d) 0.00015 1.87069 28 C 2 dyz Ryd( 3d) 0.00136 2.20872 29 C 2 dx2y2 Ryd( 3d) 0.00046 1.98904 30 C 2 dz2 Ryd( 3d) 0.00084 2.16233 31 H 3 S Val( 1S) 0.71314 -0.06491 32 H 3 S Ryd( 2S) 0.00090 0.50212 33 H 3 px Ryd( 2p) 0.00030 2.62725 34 H 3 py Ryd( 2p) 0.00017 2.40867 35 H 3 pz Ryd( 2p) 0.00006 2.13775 36 H 4 S Val( 1S) 0.73286 -0.08590 37 H 4 S Ryd( 2S) 0.00050 0.48337 38 H 4 px Ryd( 2p) 0.00026 2.63426 39 H 4 py Ryd( 2p) 0.00018 2.37050 40 H 4 pz Ryd( 2p) 0.00005 2.12398 41 H 5 S Val( 1S) 0.73529 -0.08813 42 H 5 S Ryd( 2S) 0.00050 0.48539 43 H 5 px Ryd( 2p) 0.00006 2.17970 44 H 5 py Ryd( 2p) 0.00012 2.35865 45 H 5 pz Ryd( 2p) 0.00033 2.58910 46 C 6 S Cor( 1S) 1.99946 -10.28090 47 C 6 S Val( 2S) 1.11675 -0.46689 48 C 6 S Ryd( 3S) 0.00136 1.11722 49 C 6 S Ryd( 4S) 0.00002 4.14427 50 C 6 px Val( 2p) 1.29390 -0.29129 51 C 6 px Ryd( 3p) 0.00343 0.53646 52 C 6 py Val( 2p) 1.12657 -0.27964 53 C 6 py Ryd( 3p) 0.00342 0.49365 54 C 6 pz Val( 2p) 0.93609 -0.26501 55 C 6 pz Ryd( 3p) 0.00318 0.44848 56 C 6 dxy Ryd( 3d) 0.00089 2.35300 57 C 6 dxz Ryd( 3d) 0.00015 1.87029 58 C 6 dyz Ryd( 3d) 0.00135 2.21132 59 C 6 dx2y2 Ryd( 3d) 0.00045 1.99127 60 C 6 dz2 Ryd( 3d) 0.00085 2.15778 61 H 7 S Val( 1S) 0.71316 -0.06489 62 H 7 S Ryd( 2S) 0.00090 0.50228 63 H 7 px Ryd( 2p) 0.00030 2.62792 64 H 7 py Ryd( 2p) 0.00017 2.40905 65 H 7 pz Ryd( 2p) 0.00006 2.13691 66 H 8 S Val( 1S) 0.73532 -0.08814 67 H 8 S Ryd( 2S) 0.00050 0.48550 68 H 8 px Ryd( 2p) 0.00006 2.17976 69 H 8 py Ryd( 2p) 0.00012 2.36999 70 H 8 pz Ryd( 2p) 0.00032 2.57773 71 H 9 S Val( 1S) 0.73288 -0.08588 72 H 9 S Ryd( 2S) 0.00050 0.48333 73 H 9 px Ryd( 2p) 0.00026 2.63409 74 H 9 py Ryd( 2p) 0.00018 2.37178 75 H 9 pz Ryd( 2p) 0.00005 2.12277 76 C 10 S Cor( 1S) 1.99946 -10.28977 77 C 10 S Val( 2S) 1.11280 -0.47430 78 C 10 S Ryd( 3S) 0.00115 1.11910 79 C 10 S Ryd( 4S) 0.00002 4.13630 80 C 10 px Val( 2p) 0.97543 -0.27671 81 C 10 px Ryd( 3p) 0.00302 0.44881 82 C 10 py Val( 2p) 1.10022 -0.28567 83 C 10 py Ryd( 3p) 0.00323 0.47770 84 C 10 pz Val( 2p) 1.28652 -0.30006 85 C 10 pz Ryd( 3p) 0.00296 0.52821 86 C 10 dxy Ryd( 3d) 0.00132 2.20149 87 C 10 dxz Ryd( 3d) 0.00017 1.86239 88 C 10 dyz Ryd( 3d) 0.00096 2.33542 89 C 10 dx2y2 Ryd( 3d) 0.00038 1.96450 90 C 10 dz2 Ryd( 3d) 0.00091 2.17832 91 H 11 S Val( 1S) 0.73085 -0.09211 92 H 11 S Ryd( 2S) 0.00061 0.47864 93 H 11 px Ryd( 2p) 0.00006 2.12309 94 H 11 py Ryd( 2p) 0.00019 2.37976 95 H 11 pz Ryd( 2p) 0.00026 2.60658 96 H 12 S Val( 1S) 0.73089 -0.09212 97 H 12 S Ryd( 2S) 0.00061 0.47871 98 H 12 px Ryd( 2p) 0.00006 2.12312 99 H 12 py Ryd( 2p) 0.00018 2.36893 100 H 12 pz Ryd( 2p) 0.00027 2.61739 101 H 13 S Val( 1S) 0.72505 -0.08763 102 H 13 S Ryd( 2S) 0.00050 0.47565 103 H 13 px Ryd( 2p) 0.00032 2.61190 104 H 13 py Ryd( 2p) 0.00011 2.33448 105 H 13 pz Ryd( 2p) 0.00006 2.17372 106 C 14 S Cor( 1S) 1.99938 -10.35791 107 C 14 S Val( 2S) 1.01713 -0.45741 108 C 14 S Ryd( 3S) 0.00451 1.05941 109 C 14 S Ryd( 4S) 0.00007 4.14794 110 C 14 px Val( 2p) 0.68089 -0.26714 111 C 14 px Ryd( 3p) 0.00343 0.43731 112 C 14 py Val( 2p) 0.92307 -0.27695 113 C 14 py Ryd( 3p) 0.00369 0.46373 114 C 14 pz Val( 2p) 1.26162 -0.30455 115 C 14 pz Ryd( 3p) 0.00415 0.63601 116 C 14 dxy Ryd( 3d) 0.00235 2.10338 117 C 14 dxz Ryd( 3d) 0.00124 1.84776 118 C 14 dyz Ryd( 3d) 0.00185 2.31654 119 C 14 dx2y2 Ryd( 3d) 0.00145 1.96796 120 C 14 dz2 Ryd( 3d) 0.00122 2.11181 121 H 15 S Val( 1S) 0.76409 -0.10995 122 H 15 S Ryd( 2S) 0.00144 0.46544 123 H 15 px Ryd( 2p) 0.00006 2.15017 124 H 15 py Ryd( 2p) 0.00019 2.43730 125 H 15 pz Ryd( 2p) 0.00034 2.60932 126 H 16 S Val( 1S) 0.76413 -0.10992 127 H 16 S Ryd( 2S) 0.00144 0.46567 128 H 16 px Ryd( 2p) 0.00006 2.15035 129 H 16 py Ryd( 2p) 0.00020 2.44524 130 H 16 pz Ryd( 2p) 0.00034 2.60159 131 O 17 S Cor( 1S) 1.99980 -19.15537 132 O 17 S Val( 2S) 1.67506 -1.06781 133 O 17 S Ryd( 3S) 0.00109 1.35497 134 O 17 S Ryd( 4S) 0.00002 3.51410 135 O 17 px Val( 2p) 1.43577 -0.46818 136 O 17 px Ryd( 3p) 0.00216 1.03852 137 O 17 py Val( 2p) 1.68097 -0.49042 138 O 17 py Ryd( 3p) 0.00091 0.94676 139 O 17 pz Val( 2p) 1.95268 -0.48127 140 O 17 pz Ryd( 3p) 0.00264 0.86448 141 O 17 dxy Ryd( 3d) 0.00127 2.61837 142 O 17 dxz Ryd( 3d) 0.00004 1.84874 143 O 17 dyz Ryd( 3d) 0.00182 1.81201 144 O 17 dx2y2 Ryd( 3d) 0.00150 2.03689 145 O 17 dz2 Ryd( 3d) 0.00084 2.11653 146 H 18 S Val( 1S) 0.46487 -0.00416 147 H 18 S Ryd( 2S) 0.00048 0.44097 148 H 18 px Ryd( 2p) 0.00095 2.73132 149 H 18 py Ryd( 2p) 0.00083 2.41008 150 H 18 pz Ryd( 2p) 0.00095 2.12779 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.31305 1.99949 5.30634 0.00722 7.31305 C 2 -0.48801 1.99946 4.47342 0.01512 6.48801 H 3 0.28543 0.00000 0.71314 0.00142 0.71457 H 4 0.26614 0.00000 0.73286 0.00100 0.73386 H 5 0.26370 0.00000 0.73529 0.00101 0.73630 C 6 -0.48789 1.99946 4.47332 0.01512 6.48789 H 7 0.28542 0.00000 0.71316 0.00142 0.71458 H 8 0.26367 0.00000 0.73532 0.00101 0.73633 H 9 0.26613 0.00000 0.73288 0.00100 0.73387 C 10 -0.48856 1.99946 4.47498 0.01411 6.48856 H 11 0.26804 0.00000 0.73085 0.00111 0.73196 H 12 0.26800 0.00000 0.73089 0.00111 0.73200 H 13 0.27395 0.00000 0.72505 0.00100 0.72605 C 14 0.09395 1.99938 3.88271 0.02396 5.90605 H 15 0.23388 0.00000 0.76409 0.00203 0.76612 H 16 0.23384 0.00000 0.76413 0.00203 0.76616 O 17 -0.75656 1.99980 6.74449 0.01228 8.75656 H 18 0.53192 0.00000 0.46487 0.00321 0.46808 ======================================================================= * 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 ---------------------------------------------------------------------------- N 1 [core]2S( 1.26)2p( 4.04) C 2 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 3 1S( 0.71) H 4 1S( 0.73) H 5 1S( 0.74) C 6 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 7 1S( 0.71) H 8 1S( 0.74) H 9 1S( 0.73) C 10 [core]2S( 1.11)2p( 3.36)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.73) C 14 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 15 1S( 0.76) H 16 1S( 0.76) O 17 [core]2S( 1.68)2p( 5.07)3p( 0.01)3d( 0.01) H 18 1S( 0.46) 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 49.72125 0.27875 6 17 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99704 ( 99.975% of 12) Valence Lewis 37.72421 ( 99.274% of 38) ================== ============================ Total Lewis 49.72125 ( 99.442% of 50) ----------------------------------------------------- Valence non-Lewis 0.21807 ( 0.436% of 50) Rydberg non-Lewis 0.06068 ( 0.121% of 50) ================== ============================ Total non-Lewis 0.27875 ( 0.558% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98417) BD ( 1) N 1 - C 2 ( 66.64%) 0.8163* N 1 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 0.0016 0.0000 0.0157 0.0013 0.5030 0.0005 0.7030 -0.0006 -0.0004 -0.0004 -0.0141 0.0045 -0.0089 ( 33.36%) 0.5776* C 2 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.17%) -0.0003 -0.4497 0.0237 -0.0023 -0.0188 0.0008 -0.5218 -0.0209 -0.7222 -0.0310 -0.0009 -0.0008 -0.0335 0.0121 -0.0196 2. (1.98416) BD ( 1) N 1 - C 6 ( 66.64%) 0.8163* N 1 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5021 0.0016 0.0000 0.0157 0.0013 0.4919 0.0005 -0.7109 0.0006 -0.0004 0.0004 0.0139 0.0042 -0.0093 ( 33.36%) 0.5776* C 6 s( 20.27%)p 3.93( 79.56%)d 0.01( 0.17%) -0.0003 -0.4496 0.0237 -0.0023 -0.0183 0.0009 -0.5103 -0.0204 0.7304 0.0313 -0.0008 0.0008 0.0332 0.0116 -0.0205 3. (1.98422) BD ( 1) N 1 - C 10 ( 66.12%) 0.8132* N 1 s( 25.20%)p 2.97( 74.76%)d 0.00( 0.03%) 0.0000 -0.5020 0.0017 0.0002 0.6846 0.0023 -0.5282 0.0019 0.0041 0.0000 0.0153 -0.0001 0.0001 -0.0030 0.0096 ( 33.88%) 0.5820* C 10 s( 20.88%)p 3.78( 78.95%)d 0.01( 0.16%) -0.0003 -0.4564 0.0230 -0.0026 -0.7036 -0.0274 0.5414 0.0253 -0.0045 -0.0002 0.0335 -0.0003 0.0002 -0.0090 0.0205 4. (1.98119) BD ( 1) N 1 - C 14 ( 66.38%) 0.8148* N 1 s( 24.36%)p 3.10( 75.60%)d 0.00( 0.04%) 0.0000 0.4936 0.0003 0.0003 0.7283 -0.0004 0.4750 0.0002 -0.0037 0.0000 0.0152 -0.0001 -0.0001 0.0063 -0.0094 ( 33.62%) 0.5798* C 14 s( 20.84%)p 3.79( 78.98%)d 0.01( 0.18%) 0.0002 0.4562 -0.0174 0.0000 -0.7203 -0.0162 -0.5202 -0.0089 0.0037 0.0000 0.0357 -0.0003 -0.0002 0.0112 -0.0201 5. (1.99082) BD ( 1) C 2 - H 3 ( 64.35%) 0.8022* C 2 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 0.5206 0.0034 -0.0003 0.6969 -0.0124 -0.4920 -0.0044 0.0148 -0.0205 -0.0169 0.0032 -0.0025 0.0082 -0.0108 ( 35.65%) 0.5971* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 -0.0187 0.0136 0.0022 6. (1.99028) BD ( 1) C 2 - H 4 ( 63.30%) 0.7956* C 2 s( 26.44%)p 2.78( 73.51%)d 0.00( 0.05%) 0.0000 -0.5142 -0.0028 0.0004 0.7163 -0.0116 0.4688 0.0084 -0.0391 0.0220 -0.0168 0.0044 0.0029 -0.0100 0.0110 ( 36.70%) 0.6058* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0177 -0.0143 -0.0027 7. (1.99105) BD ( 1) C 2 - H 5 ( 63.20%) 0.7950* C 2 s( 26.20%)p 2.81( 73.74%)d 0.00( 0.05%) 0.0000 0.5119 0.0034 -0.0004 -0.0057 -0.0002 0.5135 -0.0248 -0.6877 -0.0111 -0.0002 0.0004 -0.0202 -0.0090 0.0069 ( 36.80%) 0.6066* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0001 -0.0098 0.0208 8. (1.99081) BD ( 1) C 6 - H 7 ( 64.35%) 0.8022* C 6 s( 27.11%)p 2.69( 72.84%)d 0.00( 0.05%) 0.0000 0.5206 0.0034 -0.0003 0.6971 -0.0124 -0.4917 -0.0041 -0.0073 0.0206 -0.0170 -0.0030 0.0024 0.0082 -0.0109 ( 35.65%) 0.5971* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 -0.0187 0.0135 -0.0024 9. (1.99104) BD ( 1) C 6 - H 8 ( 63.20%) 0.7950* C 6 s( 26.20%)p 2.81( 73.75%)d 0.00( 0.05%) 0.0000 0.5118 0.0034 -0.0004 -0.0056 -0.0002 0.5245 -0.0246 0.6794 0.0115 -0.0002 -0.0004 0.0202 -0.0093 0.0063 ( 36.80%) 0.6066* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0001 -0.0101 -0.0206 10. (1.99029) BD ( 1) C 6 - H 9 ( 63.30%) 0.7956* C 6 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5143 -0.0027 0.0004 0.7161 -0.0117 0.4696 0.0081 0.0313 -0.0221 -0.0168 -0.0041 -0.0028 -0.0100 0.0110 ( 36.70%) 0.6058* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0177 -0.0143 0.0030 11. (1.99100) BD ( 1) C 10 - H 11 ( 63.44%) 0.7965* C 10 s( 26.36%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 0.5135 0.0036 -0.0004 0.0410 -0.0228 0.4896 0.0074 0.7027 -0.0118 0.0032 0.0041 0.0175 -0.0052 0.0129 ( 36.56%) 0.6047* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 0.0029 -0.0146 -0.0175 12. (1.99100) BD ( 1) C 10 - H 12 ( 63.43%) 0.7964* C 10 s( 26.37%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 0.5135 0.0036 -0.0004 0.0409 -0.0228 0.4777 0.0076 -0.7108 0.0117 0.0031 -0.0042 -0.0172 -0.0049 0.0134 ( 36.57%) 0.6047* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 0.0029 -0.0143 0.0178 13. (1.99042) BD ( 1) C 10 - H 13 ( 63.69%) 0.7981* C 10 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 0.5139 0.0027 -0.0004 -0.7058 -0.0071 -0.4864 0.0249 0.0042 -0.0002 0.0194 -0.0002 -0.0001 0.0033 -0.0109 ( 36.31%) 0.6026* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0209 0.0095 -0.0001 14. (1.98966) BD ( 1) C 14 - H 15 ( 62.41%) 0.7900* C 14 s( 28.05%)p 2.56( 71.89%)d 0.00( 0.06%) -0.0001 0.5294 0.0156 0.0001 -0.0041 0.0182 0.4629 0.0033 -0.7098 0.0220 -0.0013 0.0046 -0.0191 -0.0060 0.0148 ( 37.59%) 0.6131* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0055 -0.0014 -0.0141 0.0186 15. (1.98964) BD ( 1) C 14 - H 16 ( 62.41%) 0.7900* C 14 s( 28.04%)p 2.56( 71.89%)d 0.00( 0.06%) -0.0001 0.5293 0.0156 0.0001 -0.0041 0.0183 0.4729 0.0030 0.7032 -0.0220 -0.0014 -0.0046 0.0194 -0.0063 0.0144 ( 37.59%) 0.6131* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0055 -0.0014 -0.0144 -0.0184 16. (1.99652) BD ( 1) C 14 - O 17 ( 34.17%) 0.5845* C 14 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 -0.0038 -0.0002 0.0416 -0.0003 0.0002 -0.0070 0.0239 ( 65.83%) 0.8114* O 17 s( 30.37%)p 2.29( 69.55%)d 0.00( 0.08%) 0.0000 -0.5510 0.0076 0.0028 0.6145 0.0059 -0.5638 -0.0030 0.0041 0.0000 0.0198 -0.0002 0.0004 0.0086 0.0180 17. (1.98021) BD ( 1) O 17 - H 18 ( 76.63%) 0.8754* O 17 s( 21.31%)p 3.69( 78.62%)d 0.00( 0.07%) -0.0002 0.4613 -0.0169 0.0017 0.7869 0.0310 0.4072 -0.0148 -0.0059 0.0001 0.0216 -0.0003 -0.0004 -0.0074 -0.0144 ( 23.37%) 0.4834* H 18 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0014 -0.0437 -0.0187 0.0003 18. (1.99949) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 2 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 6 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 21. (1.99946) CR ( 1) C 10 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 22. (1.99938) CR ( 1) C 14 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 23. (1.99980) CR ( 1) O 17 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 24. (1.96289) LP ( 1) O 17 s( 48.31%)p 1.07( 51.62%)d 0.00( 0.07%) 0.0001 0.6950 0.0124 0.0006 -0.0356 0.0101 -0.7172 0.0059 0.0211 -0.0003 -0.0028 0.0000 0.0008 0.0251 0.0063 25. (1.95482) LP ( 2) O 17 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.09%) 0.0000 0.0097 0.0002 0.0000 -0.0029 0.0002 -0.0198 0.0002 -0.9992 0.0134 -0.0001 0.0012 -0.0300 0.0007 0.0006 26. (0.00123) RY*( 1) N 1 s( 0.27%)p99.99( 88.85%)d39.61( 10.88%) 0.0000 -0.0006 -0.0136 0.0506 -0.0033 -0.6209 0.0047 0.7091 -0.0001 -0.0046 0.1763 -0.0013 -0.0009 -0.2595 0.1019 27. (0.00091) RY*( 2) N 1 s( 89.77%)p 0.09( 7.68%)d 0.03( 2.55%) 0.0000 0.0013 0.9474 -0.0082 -0.0028 -0.2224 -0.0036 -0.1651 0.0000 0.0033 0.0823 -0.0030 -0.0021 0.0336 -0.1327 28. (0.00073) RY*( 3) N 1 s( 0.00%)p 1.00( 6.29%)d14.91( 93.71%) 0.0000 0.0000 0.0026 0.0002 0.0000 -0.0013 0.0000 -0.0025 -0.0012 -0.2507 0.0078 0.9647 -0.0803 0.0026 0.0028 29. (0.00067) RY*( 4) N 1 s( 0.57%)p 0.46( 0.26%)d99.99( 99.16%) 0.0000 0.0002 0.0733 0.0195 -0.0040 -0.0497 0.0104 0.0072 0.0000 -0.0002 0.1337 -0.0038 0.0181 0.5511 0.8184 30. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) 0.0000 0.0000 0.0008 0.0001 0.0001 -0.0002 0.0001 0.0007 0.0197 0.0855 -0.0019 0.1048 0.9905 -0.0099 -0.0146 31. (0.00058) RY*( 6) N 1 s( 3.01%)p 0.91( 2.73%)d31.31( 94.26%) 0.0000 0.0011 0.1732 0.0106 0.0192 0.0767 0.0070 0.1448 -0.0001 -0.0022 -0.8788 0.0063 -0.0005 -0.2694 0.3126 32. (0.00035) RY*( 7) N 1 s( 0.22%)p77.68( 16.74%)d99.99( 83.04%) 0.0000 0.0004 0.0111 0.0451 0.0039 0.0031 -0.0150 0.4089 0.0001 -0.0007 -0.3123 0.0026 -0.0004 0.7306 -0.4462 33. (0.00034) RY*( 8) N 1 s( 0.00%)p 1.00( 92.98%)d 0.08( 7.02%) 0.0000 0.0000 0.0012 0.0002 0.0000 -0.0007 -0.0001 -0.0061 0.0012 -0.9643 -0.0017 -0.2415 0.1087 0.0003 -0.0039 34. (0.00027) RY*( 9) N 1 s( 7.13%)p11.63( 82.90%)d 1.40( 9.97%) 0.0000 0.0033 0.2579 0.0691 -0.0076 0.7457 0.0030 0.5223 0.0000 -0.0040 0.2718 -0.0014 0.0002 -0.1451 0.0692 35. (0.00001) RY*(10) N 1 s( 99.02%)p 0.01( 0.93%)d 0.00( 0.04%) 36. (0.00354) RY*( 1) C 2 s( 1.59%)p58.23( 92.39%)d 3.80( 6.02%) 0.0000 -0.0026 0.1257 -0.0073 -0.0156 -0.8103 -0.0027 -0.4892 0.0141 0.1659 -0.1625 -0.1223 -0.0492 0.0355 0.1231 37. (0.00307) RY*( 2) C 2 s( 0.02%)p99.99( 90.99%)d99.99( 9.00%) 0.0000 0.0001 0.0124 -0.0014 0.0125 0.5027 -0.0143 -0.6710 0.0107 0.4545 0.1259 0.0990 -0.1102 0.0637 0.2194 38. (0.00166) RY*( 3) C 2 s( 51.66%)p 0.89( 45.80%)d 0.05( 2.54%) 0.0000 -0.0070 0.7187 0.0009 0.0061 0.1315 0.0281 -0.2929 0.0359 -0.5940 0.0817 0.0591 0.1204 -0.0229 -0.0137 39. (0.00030) RY*( 4) C 2 s( 42.77%)p 1.17( 50.10%)d 0.17( 7.13%) 0.0000 0.0150 0.6293 0.1775 -0.0046 0.0103 -0.0182 0.3915 -0.0261 0.5887 -0.0894 -0.0631 0.1887 -0.0940 0.1221 40. (0.00005) RY*( 5) C 2 s( 1.17%)p 6.49( 7.58%)d78.06( 91.25%) 41. (0.00002) RY*( 6) C 2 s( 14.07%)p 0.13( 1.81%)d 5.98( 84.12%) 42. (0.00001) RY*( 7) C 2 s( 0.08%)p16.74( 1.34%)d99.99( 98.58%) 43. (0.00001) RY*( 8) C 2 s( 2.45%)p 0.79( 1.92%)d39.11( 95.63%) 44. (0.00001) RY*( 9) C 2 s( 1.65%)p 3.68( 6.05%)d56.10( 92.31%) 45. (0.00000) RY*(10) C 2 s( 84.53%)p 0.03( 2.37%)d 0.15( 13.10%) 46. (0.00091) RY*( 1) H 3 s( 98.67%)p 0.01( 1.33%) -0.0018 0.9933 -0.0724 -0.0669 -0.0599 47. (0.00007) RY*( 2) H 3 s( 1.26%)p78.52( 98.74%) 48. (0.00005) RY*( 3) H 3 s( 0.02%)p99.99( 99.98%) 49. (0.00001) RY*( 4) H 3 s( 0.11%)p99.99( 99.89%) 50. (0.00050) RY*( 1) H 4 s( 99.84%)p 0.00( 0.16%) 0.0003 0.9992 -0.0244 -0.0275 -0.0152 51. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 52. (0.00005) RY*( 3) H 4 s( 0.01%)p 1.00( 99.99%) 53. (0.00000) RY*( 4) H 4 s( 0.20%)p99.99( 99.80%) 54. (0.00050) RY*( 1) H 5 s( 99.84%)p 0.00( 0.16%) 0.0003 0.9992 0.0019 0.0101 -0.0380 55. (0.00006) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 5 s( 0.21%)p99.99( 99.79%) 58. (0.00354) RY*( 1) C 6 s( 1.59%)p58.25( 92.37%)d 3.81( 6.04%) 0.0000 -0.0026 0.1257 -0.0073 -0.0156 -0.8098 -0.0030 -0.4923 -0.0140 -0.1583 -0.1607 0.1250 0.0533 0.0348 0.1221 59. (0.00306) RY*( 2) C 6 s( 0.01%)p99.99( 90.98%)d99.99( 9.00%) 0.0000 0.0001 0.0120 -0.0015 0.0125 0.5031 -0.0144 -0.6774 -0.0105 -0.4442 0.1245 -0.1011 0.1171 0.0618 0.2163 60. (0.00166) RY*( 3) C 6 s( 51.68%)p 0.89( 45.78%)d 0.05( 2.53%) 0.0000 -0.0071 0.7189 0.0009 0.0060 0.1319 0.0274 -0.2837 -0.0363 0.5982 0.0805 -0.0603 -0.1212 -0.0210 -0.0100 61. (0.00030) RY*( 4) C 6 s( 42.75%)p 1.17( 50.15%)d 0.17( 7.10%) 0.0000 0.0150 0.6292 0.1772 -0.0046 0.0100 -0.0177 0.3824 0.0264 -0.5951 -0.0884 0.0642 -0.1866 -0.0905 0.1267 62. (0.00005) RY*( 5) C 6 s( 1.16%)p 6.55( 7.58%)d78.80( 91.26%) 63. (0.00002) RY*( 6) C 6 s( 14.07%)p 0.14( 1.97%)d 5.97( 83.96%) 64. (0.00001) RY*( 7) C 6 s( 0.10%)p14.24( 1.39%)d99.99( 98.51%) 65. (0.00001) RY*( 8) C 6 s( 2.61%)p 0.71( 1.86%)d36.61( 95.53%) 66. (0.00001) RY*( 9) C 6 s( 1.53%)p 3.85( 5.89%)d60.53( 92.58%) 67. (0.00000) RY*(10) C 6 s( 84.47%)p 0.03( 2.37%)d 0.16( 13.16%) 68. (0.00091) RY*( 1) H 7 s( 98.68%)p 0.01( 1.32%) -0.0018 0.9934 -0.0720 -0.0656 0.0606 69. (0.00007) RY*( 2) H 7 s( 1.24%)p79.34( 98.76%) 70. (0.00005) RY*( 3) H 7 s( 0.02%)p99.99( 99.98%) 71. (0.00001) RY*( 4) H 7 s( 0.11%)p99.99( 99.89%) 72. (0.00050) RY*( 1) H 8 s( 99.84%)p 0.00( 0.16%) 0.0003 0.9992 0.0018 0.0108 0.0378 73. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 8 s( 0.21%)p99.99( 99.79%) 76. (0.00050) RY*( 1) H 9 s( 99.84%)p 0.00( 0.16%) 0.0003 0.9992 -0.0248 -0.0268 0.0154 77. (0.00005) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 9 s( 0.01%)p 1.00( 99.99%) 79. (0.00000) RY*( 4) H 9 s( 0.20%)p99.99( 99.80%) 80. (0.00302) RY*( 1) C 10 s( 0.46%)p99.99( 90.10%)d20.53( 9.44%) 0.0000 0.0011 0.0678 0.0012 0.0188 0.5402 0.0143 0.7801 0.0003 0.0123 0.1086 0.0028 -0.0039 0.2772 -0.0756 81. (0.00298) RY*( 2) C 10 s( 0.00%)p 1.00( 89.66%)d 0.12( 10.34%) 0.0000 0.0000 0.0013 0.0000 0.0004 0.0108 0.0001 0.0075 -0.0210 -0.9466 0.0006 -0.1892 0.2600 0.0034 -0.0051 82. (0.00110) RY*( 3) C 10 s( 63.08%)p 0.55( 34.76%)d 0.03( 2.17%) 0.0000 -0.0062 0.7941 0.0113 0.0308 -0.5107 -0.0275 0.2916 0.0002 -0.0026 -0.1247 0.0009 -0.0011 0.0075 -0.0780 83. (0.00027) RY*( 4) C 10 s( 34.03%)p 1.85( 63.10%)d 0.08( 2.88%) 0.0000 0.0159 0.5509 0.1912 -0.0273 0.6207 0.0224 -0.4944 -0.0002 0.0041 -0.1250 0.0011 -0.0010 0.0710 -0.0899 84. (0.00003) RY*( 5) C 10 s( 0.92%)p 9.64( 8.84%)d98.41( 90.24%) 85. (0.00001) RY*( 6) C 10 s( 0.00%)p 1.00( 3.84%)d25.02( 96.16%) 86. (0.00001) RY*( 7) C 10 s( 0.00%)p 1.00( 6.56%)d14.25( 93.44%) 87. (0.00002) RY*( 8) C 10 s( 3.63%)p 0.23( 0.82%)d26.34( 95.55%) 88. (0.00001) RY*( 9) C 10 s( 2.77%)p 0.07( 0.18%)d35.03( 97.05%) 89. (0.00000) RY*(10) C 10 s( 95.10%)p 0.03( 2.48%)d 0.03( 2.42%) 90. (0.00061) RY*( 1) H 11 s( 99.72%)p 0.00( 0.28%) 0.0001 0.9986 -0.0396 0.0138 0.0322 91. (0.00005) RY*( 2) H 11 s( 0.09%)p99.99( 99.91%) 92. (0.00005) RY*( 3) H 11 s( 0.02%)p99.99( 99.98%) 93. (0.00000) RY*( 4) H 11 s( 0.22%)p99.99( 99.78%) 94. (0.00061) RY*( 1) H 12 s( 99.73%)p 0.00( 0.27%) 0.0001 0.9986 -0.0388 0.0133 -0.0325 95. (0.00005) RY*( 2) H 12 s( 0.09%)p99.99( 99.91%) 96. (0.00005) RY*( 3) H 12 s( 0.02%)p99.99( 99.98%) 97. (0.00000) RY*( 4) H 12 s( 0.22%)p99.99( 99.78%) 98. (0.00050) RY*( 1) H 13 s( 99.80%)p 0.00( 0.20%) 0.0004 0.9990 -0.0378 -0.0243 0.0006 99. (0.00005) RY*( 2) H 13 s( 0.02%)p99.99( 99.98%) 100. (0.00006) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 13 s( 0.24%)p99.99( 99.76%) 102. (0.00465) RY*( 1) C 14 s( 37.66%)p 1.35( 50.72%)d 0.31( 11.62%) 0.0000 0.0167 0.6113 -0.0509 0.0087 0.0681 -0.0513 0.7070 0.0003 -0.0061 -0.1858 0.0010 -0.0008 -0.2856 0.0119 103. (0.00339) RY*( 2) C 14 s( 0.00%)p 1.00( 88.60%)d 0.13( 11.40%) 0.0000 -0.0001 0.0021 0.0004 -0.0003 0.0048 0.0000 0.0041 0.0309 0.9407 -0.0029 -0.3110 -0.1315 -0.0031 0.0023 104. (0.00288) RY*( 3) C 14 s( 8.39%)p 8.15( 68.34%)d 2.77( 23.27%) 0.0000 -0.0206 0.2843 0.0510 -0.0255 0.6584 -0.0171 -0.4990 -0.0003 -0.0034 0.0036 -0.0003 0.0019 -0.4770 0.0719 105. (0.00201) RY*( 4) C 14 s( 0.00%)p 1.00( 1.46%)d67.41( 98.54%) 0.0000 0.0000 0.0036 0.0000 0.0000 0.0015 0.0000 -0.0015 0.0280 0.1176 0.0050 0.6687 -0.7336 0.0031 0.0091 106. (0.00090) RY*( 5) C 14 s( 32.59%)p 0.06( 1.85%)d 2.01( 65.56%) 0.0000 0.0073 0.5646 0.0841 0.0437 0.0584 -0.0172 -0.1136 0.0001 0.0011 0.6020 -0.0060 0.0033 0.5364 -0.0731 107. (0.00044) RY*( 6) C 14 s( 8.53%)p 7.51( 64.06%)d 3.21( 27.41%) 0.0000 0.0247 0.2907 -0.0136 0.0382 -0.7279 -0.0180 -0.3301 0.0001 0.0022 0.1672 -0.0027 0.0000 -0.4613 0.1827 108. (0.00017) RY*( 7) C 14 s( 30.91%)p 0.32( 9.94%)d 1.91( 59.15%) 0.0000 0.0002 0.2986 0.4690 -0.0252 -0.1559 0.0099 -0.2727 -0.0001 0.0027 -0.6374 0.0057 -0.0005 0.2407 -0.3566 109. (0.00002) RY*( 8) C 14 s( 1.60%)p 0.30( 0.47%)d61.09( 97.92%) 110. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 10.02%)d 8.98( 89.98%) 111. (0.00000) RY*(10) C 14 s( 80.12%)p 0.07( 5.28%)d 0.18( 14.60%) 112. (0.00149) RY*( 1) H 15 s( 97.98%)p 0.02( 2.02%) -0.0031 0.9899 0.0844 0.0115 -0.1136 113. (0.00007) RY*( 2) H 15 s( 0.01%)p 1.00( 99.99%) 114. (0.00004) RY*( 3) H 15 s( 1.50%)p65.65( 98.50%) 115. (0.00001) RY*( 4) H 15 s( 0.56%)p99.99( 99.44%) 116. (0.00149) RY*( 1) H 16 s( 97.98%)p 0.02( 2.02%) -0.0031 0.9899 0.0842 0.0127 0.1137 117. (0.00007) RY*( 2) H 16 s( 0.01%)p 1.00( 99.99%) 118. (0.00004) RY*( 3) H 16 s( 1.50%)p65.58( 98.50%) 119. (0.00001) RY*( 4) H 16 s( 0.56%)p99.99( 99.44%) 120. (0.00235) RY*( 1) O 17 s( 0.00%)p 1.00( 97.19%)d 0.03( 2.81%) 0.0000 0.0000 0.0002 -0.0001 0.0000 -0.0013 -0.0001 -0.0080 -0.0094 -0.9858 0.0009 0.1119 -0.1249 0.0009 0.0015 121. (0.00117) RY*( 2) O 17 s( 21.17%)p 3.37( 71.36%)d 0.35( 7.47%) 0.0000 -0.0064 0.4600 -0.0082 0.0009 0.5774 0.0079 0.6166 0.0000 -0.0056 -0.1557 0.0016 -0.0015 -0.2234 0.0232 122. (0.00014) RY*( 3) O 17 s( 24.38%)p 2.89( 70.53%)d 0.21( 5.09%) 0.0000 -0.0096 0.4878 0.0754 -0.0221 0.4578 0.0040 -0.7037 0.0000 0.0052 0.1389 -0.0013 -0.0007 0.1335 -0.1174 123. (0.00005) RY*( 4) O 17 s( 52.70%)p 0.84( 44.28%)d 0.06( 3.02%) 124. (0.00003) RY*( 5) O 17 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 125. (0.00002) RY*( 6) O 17 s( 1.31%)p 5.19( 6.81%)d70.10( 91.88%) 126. (0.00000) RY*( 7) O 17 s( 0.00%)p 1.00( 2.59%)d37.64( 97.41%) 127. (0.00000) RY*( 8) O 17 s( 98.23%)p 0.00( 0.22%)d 0.02( 1.55%) 128. (0.00000) RY*( 9) O 17 s( 0.82%)p 7.35( 6.00%)d99.99( 93.19%) 129. (0.00001) RY*(10) O 17 s( 1.41%)p 0.71( 1.00%)d69.14( 97.58%) 130. (0.00095) RY*( 1) H 18 s( 0.00%)p 1.00(100.00%) 0.0000 0.0020 -0.0021 -0.0103 -0.9999 131. (0.00071) RY*( 2) H 18 s( 4.75%)p20.06( 95.25%) 0.0076 0.2177 -0.2385 0.9463 -0.0088 132. (0.00050) RY*( 3) H 18 s( 89.64%)p 0.12( 10.36%) 0.0111 0.9467 0.2871 -0.1455 0.0027 133. (0.00001) RY*( 4) H 18 s( 5.84%)p16.13( 94.16%) 134. (0.01959) BD*( 1) N 1 - C 2 ( 33.36%) 0.5776* N 1 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5022 -0.0016 0.0000 -0.0157 -0.0013 -0.5030 -0.0005 -0.7030 0.0006 0.0004 0.0004 0.0141 -0.0045 0.0089 ( 66.64%) -0.8163* C 2 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.17%) 0.0003 0.4497 -0.0237 0.0023 0.0188 -0.0008 0.5218 0.0209 0.7222 0.0310 0.0009 0.0008 0.0335 -0.0121 0.0196 135. (0.01957) BD*( 1) N 1 - C 6 ( 33.36%) 0.5776* N 1 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5021 -0.0016 0.0000 -0.0157 -0.0013 -0.4919 -0.0005 0.7109 -0.0006 0.0004 -0.0004 -0.0139 -0.0042 0.0093 ( 66.64%) -0.8163* C 6 s( 20.27%)p 3.93( 79.56%)d 0.01( 0.17%) 0.0003 0.4496 -0.0237 0.0023 0.0183 -0.0009 0.5103 0.0204 -0.7304 -0.0313 0.0008 -0.0008 -0.0332 -0.0116 0.0205 136. (0.01578) BD*( 1) N 1 - C 10 ( 33.88%) 0.5820* N 1 s( 25.20%)p 2.97( 74.76%)d 0.00( 0.03%) 0.0000 0.5020 -0.0017 -0.0002 -0.6846 -0.0023 0.5282 -0.0019 -0.0041 0.0000 -0.0153 0.0001 -0.0001 0.0030 -0.0096 ( 66.12%) -0.8132* C 10 s( 20.88%)p 3.78( 78.95%)d 0.01( 0.16%) 0.0003 0.4564 -0.0230 0.0026 0.7036 0.0274 -0.5414 -0.0253 0.0045 0.0002 -0.0335 0.0003 -0.0002 0.0090 -0.0205 137. (0.05299) BD*( 1) N 1 - C 14 ( 33.62%) 0.5798* N 1 s( 24.36%)p 3.10( 75.60%)d 0.00( 0.04%) 0.0000 -0.4936 -0.0003 -0.0003 -0.7283 0.0004 -0.4750 -0.0002 0.0037 0.0000 -0.0152 0.0001 0.0001 -0.0063 0.0094 ( 66.38%) -0.8148* C 14 s( 20.84%)p 3.79( 78.98%)d 0.01( 0.18%) -0.0002 -0.4562 0.0174 0.0000 0.7203 0.0162 0.5202 0.0089 -0.0037 0.0000 -0.0357 0.0003 0.0002 -0.0112 0.0201 138. (0.00593) BD*( 1) C 2 - H 3 ( 35.65%) 0.5971* C 2 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 -0.5206 -0.0034 0.0003 -0.6969 0.0124 0.4920 0.0044 -0.0148 0.0205 0.0169 -0.0032 0.0025 -0.0082 0.0108 ( 64.35%) -0.8022* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 0.0187 -0.0136 -0.0022 139. (0.00450) BD*( 1) C 2 - H 4 ( 36.70%) 0.6058* C 2 s( 26.44%)p 2.78( 73.51%)d 0.00( 0.05%) 0.0000 0.5142 0.0028 -0.0004 -0.7163 0.0116 -0.4688 -0.0084 0.0391 -0.0220 0.0168 -0.0044 -0.0029 0.0100 -0.0110 ( 63.30%) -0.7956* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0177 0.0143 0.0027 140. (0.00472) BD*( 1) C 2 - H 5 ( 36.80%) 0.6066* C 2 s( 26.20%)p 2.81( 73.74%)d 0.00( 0.05%) 0.0000 -0.5119 -0.0034 0.0004 0.0057 0.0002 -0.5135 0.0248 0.6877 0.0111 0.0002 -0.0004 0.0202 0.0090 -0.0069 ( 63.20%) -0.7950* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0001 0.0098 -0.0208 141. (0.00593) BD*( 1) C 6 - H 7 ( 35.65%) 0.5971* C 6 s( 27.11%)p 2.69( 72.84%)d 0.00( 0.05%) 0.0000 -0.5206 -0.0034 0.0003 -0.6971 0.0124 0.4917 0.0041 0.0073 -0.0206 0.0170 0.0030 -0.0024 -0.0082 0.0109 ( 64.35%) -0.8022* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 0.0187 -0.0135 0.0024 142. (0.00472) BD*( 1) C 6 - H 8 ( 36.80%) 0.6066* C 6 s( 26.20%)p 2.81( 73.75%)d 0.00( 0.05%) 0.0000 -0.5118 -0.0034 0.0004 0.0056 0.0002 -0.5245 0.0246 -0.6794 -0.0115 0.0002 0.0004 -0.0202 0.0093 -0.0063 ( 63.20%) -0.7950* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0001 0.0101 0.0206 143. (0.00451) BD*( 1) C 6 - H 9 ( 36.70%) 0.6058* C 6 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5143 0.0027 -0.0004 -0.7161 0.0117 -0.4696 -0.0081 -0.0313 0.0221 0.0168 0.0041 0.0028 0.0100 -0.0110 ( 63.30%) -0.7956* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0177 0.0143 -0.0030 144. (0.00511) BD*( 1) C 10 - H 11 ( 36.56%) 0.6047* C 10 s( 26.36%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 -0.5135 -0.0036 0.0004 -0.0410 0.0228 -0.4896 -0.0074 -0.7027 0.0118 -0.0032 -0.0041 -0.0175 0.0052 -0.0129 ( 63.44%) -0.7965* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 -0.0029 0.0146 0.0175 145. (0.00510) BD*( 1) C 10 - H 12 ( 36.57%) 0.6047* C 10 s( 26.37%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 -0.5135 -0.0036 0.0004 -0.0409 0.0228 -0.4777 -0.0076 0.7108 -0.0117 -0.0031 0.0042 0.0172 0.0049 -0.0134 ( 63.43%) -0.7964* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 -0.0029 0.0143 -0.0178 146. (0.00436) BD*( 1) C 10 - H 13 ( 36.31%) 0.6026* C 10 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0027 0.0004 0.7058 0.0071 0.4864 -0.0249 -0.0042 0.0002 -0.0194 0.0002 0.0001 -0.0033 0.0109 ( 63.69%) -0.7981* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0209 -0.0095 0.0001 147. (0.02672) BD*( 1) C 14 - H 15 ( 37.59%) 0.6131* C 14 s( 28.05%)p 2.56( 71.89%)d 0.00( 0.06%) 0.0001 -0.5294 -0.0156 -0.0001 0.0041 -0.0182 -0.4629 -0.0033 0.7098 -0.0220 0.0013 -0.0046 0.0191 0.0060 -0.0148 ( 62.41%) -0.7900* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0055 0.0014 0.0141 -0.0186 148. (0.02679) BD*( 1) C 14 - H 16 ( 37.59%) 0.6131* C 14 s( 28.04%)p 2.56( 71.89%)d 0.00( 0.06%) 0.0001 -0.5293 -0.0156 -0.0001 0.0041 -0.0183 -0.4729 -0.0030 -0.7032 0.0220 0.0014 0.0046 -0.0194 0.0063 -0.0144 ( 62.41%) -0.7900* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0055 0.0014 0.0144 0.0184 149. (0.00770) BD*( 1) C 14 - O 17 ( 65.83%) 0.8114* C 14 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 -0.0038 -0.0002 0.0416 -0.0003 0.0002 -0.0070 0.0239 ( 34.17%) -0.5845* O 17 s( 30.37%)p 2.29( 69.55%)d 0.00( 0.08%) 0.0000 -0.5510 0.0076 0.0028 0.6145 0.0059 -0.5638 -0.0030 0.0041 0.0000 0.0198 -0.0002 0.0004 0.0086 0.0180 150. (0.00407) BD*( 1) O 17 - H 18 ( 23.37%) 0.4834* O 17 s( 21.31%)p 3.69( 78.62%)d 0.00( 0.07%) 0.0002 -0.4613 0.0169 -0.0017 -0.7869 -0.0310 -0.4072 0.0148 0.0059 -0.0001 -0.0216 0.0003 0.0004 0.0074 0.0144 ( 76.63%) -0.8754* H 18 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0014 0.0437 0.0187 -0.0003 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 ======================================================================================== 4. BD ( 1) N 1 - C 14 90.2 33.7 -- -- -- 89.8 215.7 2.0 14. BD ( 1) C 14 - H 15 145.3 94.3 145.9 88.3 3.5 -- -- -- 15. BD ( 1) C 14 - H 16 35.5 94.3 35.0 88.3 3.5 -- -- -- 16. BD ( 1) C 14 - O 17 89.7 319.8 89.7 322.3 2.5 90.3 137.6 2.2 17. BD ( 1) O 17 - H 18 90.4 29.3 90.4 25.6 3.7 -- -- -- 24. LP ( 1) O 17 -- -- 88.3 267.9 -- -- -- -- 25. LP ( 2) O 17 -- -- 178.8 262.2 -- -- -- -- 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) N 1 - C 2 / 59. RY*( 2) C 6 0.86 1.58 0.033 1. BD ( 1) N 1 - C 2 / 81. RY*( 2) C 10 0.93 1.60 0.035 1. BD ( 1) N 1 - C 2 /103. RY*( 2) C 14 1.04 1.68 0.037 1. BD ( 1) N 1 - C 2 /135. BD*( 1) N 1 - C 6 0.67 0.97 0.023 1. BD ( 1) N 1 - C 2 /136. BD*( 1) N 1 - C 10 0.68 0.97 0.023 1. BD ( 1) N 1 - C 2 /137. BD*( 1) N 1 - C 14 0.55 0.95 0.021 1. BD ( 1) N 1 - C 2 /142. BD*( 1) C 6 - H 8 1.05 1.18 0.032 1. BD ( 1) N 1 - C 2 /144. BD*( 1) C 10 - H 11 1.13 1.18 0.033 1. BD ( 1) N 1 - C 2 /148. BD*( 1) C 14 - H 16 0.91 1.16 0.029 2. BD ( 1) N 1 - C 6 / 37. RY*( 2) C 2 0.86 1.58 0.033 2. BD ( 1) N 1 - C 6 / 81. RY*( 2) C 10 0.97 1.60 0.035 2. BD ( 1) N 1 - C 6 /103. RY*( 2) C 14 1.05 1.68 0.038 2. BD ( 1) N 1 - C 6 /134. BD*( 1) N 1 - C 2 0.67 0.97 0.023 2. BD ( 1) N 1 - C 6 /136. BD*( 1) N 1 - C 10 0.68 0.97 0.023 2. BD ( 1) N 1 - C 6 /137. BD*( 1) N 1 - C 14 0.55 0.95 0.021 2. BD ( 1) N 1 - C 6 /140. BD*( 1) C 2 - H 5 1.06 1.18 0.032 2. BD ( 1) N 1 - C 6 /145. BD*( 1) C 10 - H 12 1.13 1.18 0.033 2. BD ( 1) N 1 - C 6 /147. BD*( 1) C 14 - H 15 0.91 1.16 0.029 3. BD ( 1) N 1 - C 10 / 37. RY*( 2) C 2 1.03 1.59 0.036 3. BD ( 1) N 1 - C 10 / 59. RY*( 2) C 6 1.03 1.59 0.036 3. BD ( 1) N 1 - C 10 /104. RY*( 3) C 14 0.95 1.81 0.037 3. BD ( 1) N 1 - C 10 /134. BD*( 1) N 1 - C 2 0.69 0.97 0.023 3. BD ( 1) N 1 - C 10 /135. BD*( 1) N 1 - C 6 0.69 0.97 0.023 3. BD ( 1) N 1 - C 10 /137. BD*( 1) N 1 - C 14 0.53 0.95 0.020 3. BD ( 1) N 1 - C 10 /138. BD*( 1) C 2 - H 3 1.01 1.21 0.031 3. BD ( 1) N 1 - C 10 /141. BD*( 1) C 6 - H 7 1.01 1.21 0.031 3. BD ( 1) N 1 - C 10 /149. BD*( 1) C 14 - O 17 1.65 1.04 0.037 4. BD ( 1) N 1 - C 14 / 36. RY*( 1) C 2 1.23 1.55 0.039 4. BD ( 1) N 1 - C 14 / 58. RY*( 1) C 6 1.23 1.55 0.039 4. BD ( 1) N 1 - C 14 / 80. RY*( 1) C 10 1.34 1.59 0.041 4. BD ( 1) N 1 - C 14 /121. RY*( 2) O 17 0.51 2.03 0.029 4. BD ( 1) N 1 - C 14 /134. BD*( 1) N 1 - C 2 0.62 0.97 0.022 4. BD ( 1) N 1 - C 14 /135. BD*( 1) N 1 - C 6 0.62 0.97 0.022 4. BD ( 1) N 1 - C 14 /136. BD*( 1) N 1 - C 10 0.57 0.97 0.021 4. BD ( 1) N 1 - C 14 /139. BD*( 1) C 2 - H 4 1.01 1.19 0.031 4. BD ( 1) N 1 - C 14 /143. BD*( 1) C 6 - H 9 1.01 1.19 0.031 4. BD ( 1) N 1 - C 14 /146. BD*( 1) C 10 - H 13 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /150. BD*( 1) O 17 - H 18 1.66 1.20 0.040 5. BD ( 1) C 2 - H 3 /136. BD*( 1) N 1 - C 10 2.67 0.77 0.040 6. BD ( 1) C 2 - H 4 /137. BD*( 1) N 1 - C 14 2.77 0.75 0.041 7. BD ( 1) C 2 - H 5 /135. BD*( 1) N 1 - C 6 2.60 0.77 0.040 8. BD ( 1) C 6 - H 7 /136. BD*( 1) N 1 - C 10 2.67 0.77 0.040 9. BD ( 1) C 6 - H 8 /134. BD*( 1) N 1 - C 2 2.60 0.77 0.040 10. BD ( 1) C 6 - H 9 /137. BD*( 1) N 1 - C 14 2.76 0.75 0.041 11. BD ( 1) C 10 - H 11 /134. BD*( 1) N 1 - C 2 2.62 0.78 0.040 12. BD ( 1) C 10 - H 12 /135. BD*( 1) N 1 - C 6 2.62 0.78 0.040 13. BD ( 1) C 10 - H 13 /137. BD*( 1) N 1 - C 14 2.56 0.76 0.040 14. BD ( 1) C 14 - H 15 /120. RY*( 1) O 17 0.94 1.58 0.034 14. BD ( 1) C 14 - H 15 /135. BD*( 1) N 1 - C 6 2.78 0.79 0.042 15. BD ( 1) C 14 - H 16 /120. RY*( 1) O 17 0.94 1.58 0.035 15. BD ( 1) C 14 - H 16 /134. BD*( 1) N 1 - C 2 2.78 0.79 0.042 16. BD ( 1) C 14 - O 17 /136. BD*( 1) N 1 - C 10 1.34 1.11 0.035 17. BD ( 1) O 17 - H 18 /104. RY*( 3) C 14 0.96 1.79 0.037 17. BD ( 1) O 17 - H 18 /137. BD*( 1) N 1 - C 14 4.26 0.94 0.057 18. CR ( 1) N 1 / 38. RY*( 3) C 2 0.81 15.34 0.100 18. CR ( 1) N 1 / 60. RY*( 3) C 6 0.81 15.34 0.100 18. CR ( 1) N 1 / 82. RY*( 3) C 10 0.74 15.42 0.095 18. CR ( 1) N 1 /102. RY*( 1) C 14 0.59 15.36 0.085 19. CR ( 1) C 2 / 33. RY*( 8) N 1 0.53 11.12 0.069 19. CR ( 1) C 2 / 46. RY*( 1) H 3 0.63 10.81 0.073 19. CR ( 1) C 2 / 50. RY*( 1) H 4 0.52 10.76 0.067 19. CR ( 1) C 2 / 54. RY*( 1) H 5 0.51 10.76 0.066 20. CR ( 1) C 6 / 33. RY*( 8) N 1 0.53 11.12 0.069 20. CR ( 1) C 6 / 68. RY*( 1) H 7 0.63 10.81 0.074 20. CR ( 1) C 6 / 72. RY*( 1) H 8 0.51 10.76 0.066 20. CR ( 1) C 6 / 76. RY*( 1) H 9 0.52 10.76 0.067 21. CR ( 1) C 10 / 26. RY*( 1) N 1 0.66 11.34 0.078 21. CR ( 1) C 10 / 90. RY*( 1) H 11 0.53 10.77 0.068 21. CR ( 1) C 10 / 94. RY*( 1) H 12 0.53 10.77 0.068 21. CR ( 1) C 10 / 98. RY*( 1) H 13 0.54 10.76 0.068 22. CR ( 1) C 14 / 34. RY*( 9) N 1 0.62 11.31 0.075 22. CR ( 1) C 14 /149. BD*( 1) C 14 - O 17 0.59 10.49 0.070 23. CR ( 1) O 17 /102. RY*( 1) C 14 0.99 20.04 0.126 23. CR ( 1) O 17 /104. RY*( 3) C 14 0.90 20.05 0.120 23. CR ( 1) O 17 /107. RY*( 6) C 14 0.59 20.03 0.097 24. LP ( 1) O 17 /102. RY*( 1) C 14 2.14 1.66 0.054 24. LP ( 1) O 17 /107. RY*( 6) C 14 0.71 1.65 0.031 24. LP ( 1) O 17 /131. RY*( 2) H 18 1.04 3.00 0.050 24. LP ( 1) O 17 /137. BD*( 1) N 1 - C 14 3.72 0.82 0.050 24. LP ( 1) O 17 /147. BD*( 1) C 14 - H 15 1.30 1.04 0.033 24. LP ( 1) O 17 /148. BD*( 1) C 14 - H 16 1.13 1.04 0.031 25. LP ( 2) O 17 /105. RY*( 4) C 14 1.42 2.64 0.055 25. LP ( 2) O 17 /130. RY*( 1) H 18 1.73 2.61 0.061 25. LP ( 2) O 17 /147. BD*( 1) C 14 - H 15 7.07 0.75 0.065 25. LP ( 2) O 17 /148. BD*( 1) C 14 - H 16 7.31 0.75 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) N 1 - C 2 1.98417 -0.89837 144(v),142(v),103(v),81(v) 148(v),59(v),136(g),135(g) 137(g) 2. BD ( 1) N 1 - C 6 1.98416 -0.89829 145(v),140(v),103(v),81(v) 147(v),37(v),136(g),134(g) 137(g) 3. BD ( 1) N 1 - C 10 1.98422 -0.90679 149(v),37(v),59(v),138(v) 141(v),104(v),134(g),135(g) 137(g) 4. BD ( 1) N 1 - C 14 1.98119 -0.90121 150(v),80(v),58(v),36(v) 146(v),143(v),139(v),135(g) 134(g),136(g),121(v) 5. BD ( 1) C 2 - H 3 1.99082 -0.69885 136(v) 6. BD ( 1) C 2 - H 4 1.99028 -0.70299 137(v) 7. BD ( 1) C 2 - H 5 1.99105 -0.70265 135(v) 8. BD ( 1) C 6 - H 7 1.99081 -0.69888 136(v) 9. BD ( 1) C 6 - H 8 1.99104 -0.70265 134(v) 10. BD ( 1) C 6 - H 9 1.99029 -0.70303 137(v) 11. BD ( 1) C 10 - H 11 1.99100 -0.71053 134(v) 12. BD ( 1) C 10 - H 12 1.99100 -0.71054 135(v) 13. BD ( 1) C 10 - H 13 1.99042 -0.70906 137(v) 14. BD ( 1) C 14 - H 15 1.98966 -0.72298 135(v),120(v) 15. BD ( 1) C 14 - H 16 1.98964 -0.72289 134(v),120(v) 16. BD ( 1) C 14 - O 17 1.99652 -1.04287 136(v) 17. BD ( 1) O 17 - H 18 1.98021 -0.89220 137(v),104(v) 18. CR ( 1) N 1 1.99949 -14.47246 38(v),60(v),82(v),102(v) 19. CR ( 1) C 2 1.99946 -10.28080 46(v),33(v),50(v),54(v) 20. CR ( 1) C 6 1.99946 -10.28078 68(v),33(v),76(v),72(v) 21. CR ( 1) C 10 1.99946 -10.28962 26(v),98(v),90(v),94(v) 22. CR ( 1) C 14 1.99938 -10.35787 34(v),149(g) 23. CR ( 1) O 17 1.99980 -19.15542 102(v),104(v),107(v) 24. LP ( 1) O 17 1.96289 -0.77612 137(v),102(v),147(v),148(v) 131(v),107(v) 25. LP ( 2) O 17 1.95482 -0.48248 148(v),147(v),130(v),105(v) 26. RY*( 1) N 1 0.00123 1.05233 27. RY*( 2) N 1 0.00091 1.49930 28. RY*( 3) N 1 0.00073 1.67600 29. RY*( 4) N 1 0.00067 1.81679 30. RY*( 5) N 1 0.00058 2.15298 31. RY*( 6) N 1 0.00058 2.12385 32. RY*( 7) N 1 0.00035 1.75029 33. RY*( 8) N 1 0.00034 0.84201 34. RY*( 9) N 1 0.00027 0.94987 35. RY*( 10) N 1 0.00001 3.85700 36. RY*( 1) C 2 0.00354 0.64740 37. RY*( 2) C 2 0.00307 0.68414 38. RY*( 3) C 2 0.00166 0.87075 39. RY*( 4) C 2 0.00030 0.94660 40. RY*( 5) C 2 0.00005 2.02576 41. RY*( 6) C 2 0.00002 2.35058 42. RY*( 7) C 2 0.00001 1.98591 43. RY*( 8) C 2 0.00001 1.95764 44. RY*( 9) C 2 0.00001 2.15384 45. RY*( 10) C 2 0.00000 3.66882 46. RY*( 1) H 3 0.00091 0.52742 47. RY*( 2) H 3 0.00007 2.20921 48. RY*( 3) H 3 0.00005 2.18707 49. RY*( 4) H 3 0.00001 2.74648 50. RY*( 1) H 4 0.00050 0.47919 51. RY*( 2) H 4 0.00005 2.18097 52. RY*( 3) H 4 0.00005 2.16243 53. RY*( 4) H 4 0.00000 2.78453 54. RY*( 1) H 5 0.00050 0.48096 55. RY*( 2) H 5 0.00006 2.17943 56. RY*( 3) H 5 0.00005 2.16544 57. RY*( 4) H 5 0.00000 2.78205 58. RY*( 1) C 6 0.00354 0.64809 59. RY*( 2) C 6 0.00306 0.68393 60. RY*( 3) C 6 0.00166 0.87115 61. RY*( 4) C 6 0.00030 0.94555 62. RY*( 5) C 6 0.00005 2.02577 63. RY*( 6) C 6 0.00002 2.34932 64. RY*( 7) C 6 0.00001 1.98309 65. RY*( 8) C 6 0.00001 1.96454 66. RY*( 9) C 6 0.00001 2.15259 67. RY*( 10) C 6 0.00000 3.66791 68. RY*( 1) H 7 0.00091 0.52733 69. RY*( 2) H 7 0.00007 2.20997 70. RY*( 3) H 7 0.00005 2.18689 71. RY*( 4) H 7 0.00001 2.74633 72. RY*( 1) H 8 0.00050 0.48107 73. RY*( 2) H 8 0.00006 2.17954 74. RY*( 3) H 8 0.00005 2.16545 75. RY*( 4) H 8 0.00000 2.78197 76. RY*( 1) H 9 0.00050 0.47912 77. RY*( 2) H 9 0.00005 2.18110 78. RY*( 3) H 9 0.00005 2.16232 79. RY*( 4) H 9 0.00000 2.78444 80. RY*( 1) C 10 0.00302 0.68856 81. RY*( 2) C 10 0.00298 0.70362 82. RY*( 3) C 10 0.00110 0.94848 83. RY*( 4) C 10 0.00027 0.81959 84. RY*( 5) C 10 0.00003 1.91164 85. RY*( 6) C 10 0.00001 1.83398 86. RY*( 7) C 10 0.00001 2.18367 87. RY*( 8) C 10 0.00002 2.13144 88. RY*( 9) C 10 0.00001 2.13987 89. RY*( 10) C 10 0.00000 3.85985 90. RY*( 1) H 11 0.00061 0.47663 91. RY*( 2) H 11 0.00005 2.17076 92. RY*( 3) H 11 0.00005 2.16922 93. RY*( 4) H 11 0.00000 2.76634 94. RY*( 1) H 12 0.00061 0.47660 95. RY*( 2) H 12 0.00005 2.17096 96. RY*( 3) H 12 0.00005 2.16920 97. RY*( 4) H 12 0.00000 2.76627 98. RY*( 1) H 13 0.00050 0.47088 99. RY*( 2) H 13 0.00005 2.16943 100. RY*( 3) H 13 0.00006 2.17371 101. RY*( 4) H 13 0.00000 2.77669 102. RY*( 1) C 14 0.00465 0.88765 103. RY*( 2) C 14 0.00339 0.78111 104. RY*( 3) C 14 0.00288 0.89880 105. RY*( 4) C 14 0.00201 2.15941 106. RY*( 5) C 14 0.00090 1.76931 107. RY*( 6) C 14 0.00044 0.87870 108. RY*( 7) C 14 0.00017 2.30128 109. RY*( 8) C 14 0.00002 1.99056 110. RY*( 9) C 14 0.00001 1.85410 111. RY*( 10) C 14 0.00000 3.52942 112. RY*( 1) H 15 0.00149 0.48419 113. RY*( 2) H 15 0.00007 2.16112 114. RY*( 3) H 15 0.00004 2.21261 115. RY*( 4) H 15 0.00001 2.79649 116. RY*( 1) H 16 0.00149 0.48447 117. RY*( 2) H 16 0.00007 2.16125 118. RY*( 3) H 16 0.00004 2.21283 119. RY*( 4) H 16 0.00001 2.79647 120. RY*( 1) O 17 0.00235 0.86036 121. RY*( 2) O 17 0.00117 1.12486 122. RY*( 3) O 17 0.00014 1.25912 123. RY*( 4) O 17 0.00005 1.23603 124. RY*( 5) O 17 0.00003 1.77826 125. RY*( 6) O 17 0.00002 1.96440 126. RY*( 7) O 17 0.00000 1.88766 127. RY*( 8) O 17 0.00000 3.48116 128. RY*( 9) O 17 0.00000 2.53649 129. RY*( 10) O 17 0.00001 2.01964 130. RY*( 1) H 18 0.00095 2.12774 131. RY*( 2) H 18 0.00071 2.22280 132. RY*( 3) H 18 0.00050 0.68953 133. RY*( 4) H 18 0.00001 2.64996 134. BD*( 1) N 1 - C 2 0.01959 0.06696 135. BD*( 1) N 1 - C 6 0.01957 0.06692 136. BD*( 1) N 1 - C 10 0.01578 0.06830 137. BD*( 1) N 1 - C 14 0.05299 0.04679 138. BD*( 1) C 2 - H 3 0.00593 0.30197 139. BD*( 1) C 2 - H 4 0.00450 0.28536 140. BD*( 1) C 2 - H 5 0.00472 0.28279 141. BD*( 1) C 6 - H 7 0.00593 0.30205 142. BD*( 1) C 6 - H 8 0.00472 0.28279 143. BD*( 1) C 6 - H 9 0.00451 0.28540 144. BD*( 1) C 10 - H 11 0.00511 0.27759 145. BD*( 1) C 10 - H 12 0.00510 0.27761 146. BD*( 1) C 10 - H 13 0.00436 0.28115 147. BD*( 1) C 14 - H 15 0.02672 0.26513 148. BD*( 1) C 14 - H 16 0.02679 0.26514 149. BD*( 1) C 14 - O 17 0.00770 0.13409 150. BD*( 1) O 17 - H 18 0.00407 0.29643 ------------------------------- Total Lewis 49.72125 ( 99.4425%) Valence non-Lewis 0.21807 ( 0.4361%) Rydberg non-Lewis 0.06068 ( 0.1214%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-14-33-2\SP\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\19 -Oct-2012\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\N(C H3)3(CH2OH) MO\\1,1\N,0,-2.56130919,-1.45774201,0.15501511\C,0,-2.0563 0427,-0.74570809,1.38984272\H,0,-2.40290511,0.28489896,1.36163451\H,0, -2.44557144,-1.26211024,2.26699201\H,0,-0.96622451,-0.77703954,1.38989 723\C,0,-4.0735716,-1.4586372,0.15432527\H,0,-4.41997168,-0.42804306,0 .12503609\H,0,-4.42168257,-1.9987187,-0.72678682\H,0,-4.41678184,-1.95 851403,1.05981037\C,0,-2.05039535,-2.87454158,0.13902682\H,0,-2.420360 95,-3.37883023,-0.75425773\H,0,-0.96002846,-2.86166676,0.14090596\H,0, -2.41562666,-3.38575084,1.0295423\C,0,-2.05082765,-0.74802862,-1.08943 846\H,0,-0.95534427,-0.80402526,-1.05093471\H,0,-2.42292009,-1.3220608 6,-1.94777978\O,0,-2.54668313,0.54535249,-1.02544362\H,0,-2.25482276,1 .05824216,-1.79209364\\Version=EM64L-G09RevC.01\State=1-A\HF=-289.3931 999\RMSD=3.452e-09\Dipole=0.3023522,-0.5050769,-0.1982135\Quadrupole=- 1.6611785,0.1540185,1.50716,1.0638943,-1.0916062,-2.9343104\PG=C01 [X( C4H12N1O1)]\\@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 1 minutes 58.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 06:50:52 2012.