Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83599/Gau-13379.inp" -scrdir="/home/scan-user-1/run/83599/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13380. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 19-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5771103.cx1b/rwf ---------------------------------------------------------------------- # rb3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultraf ine scf=conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5,116=1/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----------------------- [S(CH3)3]+ optimization ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.19524 -0.18794 -0.04067 H -3.58438 0.83186 -0.02607 H -3.58431 -0.71147 -0.91598 H -3.44588 -0.71848 0.87942 C -0.85359 -1.80838 -0.08016 C -0.8539 0.65917 1.34174 H 0.23797 -1.81328 -0.09102 H -1.2404 -2.24432 0.84245 H -1.2268 -2.34324 -0.95553 H -1.24112 0.07978 2.18151 H 0.23766 0.67074 1.3409 H -1.22687 1.68483 1.36527 S -1.38701 -0.07272 -0.24033 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.195239 -0.187939 -0.040668 2 1 0 -3.584376 0.831861 -0.026066 3 1 0 -3.584308 -0.711468 -0.915983 4 1 0 -3.445883 -0.718485 0.879425 5 6 0 -0.853593 -1.808379 -0.080157 6 6 0 -0.853896 0.659174 1.341739 7 1 0 0.237965 -1.813283 -0.091022 8 1 0 -1.240399 -2.244322 0.842446 9 1 0 -1.226804 -2.343237 -0.955529 10 1 0 -1.241123 0.079775 2.181512 11 1 0 0.237661 0.670736 1.340896 12 1 0 -1.226872 1.684830 1.365272 13 16 0 -1.387008 -0.072717 -0.240326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091620 0.000000 3 H 1.091620 1.781521 0.000000 4 H 1.091271 1.800741 1.800750 0.000000 5 C 2.847927 3.798811 3.059186 2.971302 0.000000 6 C 2.847900 3.058796 3.798831 2.971544 2.847913 7 H 3.798837 4.648795 4.062552 3.963722 1.091623 8 H 2.971531 3.963767 3.306905 2.682109 1.091266 9 H 3.058924 4.062424 2.867413 3.306234 1.091620 10 H 2.971249 3.306035 3.963718 2.682092 2.971608 11 H 3.798795 4.062329 4.648810 3.963760 3.058797 12 H 3.059150 2.867264 4.062496 3.306960 3.798830 13 S 1.822865 2.385916 2.385925 2.431013 1.822829 6 7 8 9 10 6 C 0.000000 7 H 3.059086 0.000000 8 H 2.971358 1.800754 0.000000 9 H 3.798811 1.781508 1.800744 0.000000 10 H 1.091268 3.306929 2.682262 3.963864 0.000000 11 H 1.091619 2.867183 3.306157 4.062297 1.800743 12 H 1.091620 4.062429 3.963807 4.648810 1.800736 13 S 1.822856 2.385875 2.430999 2.385883 2.431015 11 12 13 11 H 0.000000 12 H 1.781527 0.000000 13 S 2.385904 2.385909 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9065414 5.9064318 3.6663547 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9333100088 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683273447 A.U. after 13 cycles NFock= 13 Conv=0.46D-09 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16702 -10.41828 -10.41828 -10.41827 -8.22555 Alpha occ. eigenvalues -- -6.18816 -6.18816 -6.18205 -1.06901 -0.92091 Alpha occ. eigenvalues -- -0.92091 -0.81203 -0.66867 -0.66204 -0.66204 Alpha occ. eigenvalues -- -0.62234 -0.62233 -0.60257 -0.58055 -0.58055 Alpha occ. eigenvalues -- -0.51516 Alpha virt. eigenvalues -- -0.17629 -0.17628 -0.13433 -0.09930 -0.05811 Alpha virt. eigenvalues -- -0.05811 -0.05752 -0.02777 -0.02777 -0.00489 Alpha virt. eigenvalues -- -0.00487 0.01352 0.16088 0.17622 0.17623 Alpha virt. eigenvalues -- 0.23366 0.23367 0.25277 0.37257 0.39628 Alpha virt. eigenvalues -- 0.39629 0.45583 0.48794 0.48795 0.56375 Alpha virt. eigenvalues -- 0.58558 0.59317 0.59319 0.65036 0.65036 Alpha virt. eigenvalues -- 0.65538 0.66934 0.71074 0.71075 0.71718 Alpha virt. eigenvalues -- 0.71719 0.71845 0.80391 0.80392 1.09266 Alpha virt. eigenvalues -- 1.10804 1.10805 1.21648 1.24080 1.24080 Alpha virt. eigenvalues -- 1.31758 1.31759 1.39881 1.74936 1.81831 Alpha virt. eigenvalues -- 1.81832 1.82519 1.82552 1.84413 1.84413 Alpha virt. eigenvalues -- 1.87285 1.87286 1.89736 1.91319 1.91320 Alpha virt. eigenvalues -- 2.15036 2.15036 2.15220 2.15410 2.16421 Alpha virt. eigenvalues -- 2.16422 2.38410 2.42177 2.42177 2.59517 Alpha virt. eigenvalues -- 2.59517 2.62166 2.63250 2.63882 2.63883 Alpha virt. eigenvalues -- 2.93750 2.99032 2.99032 3.18677 3.20234 Alpha virt. eigenvalues -- 3.20235 3.21848 3.22617 3.22617 3.70238 Alpha virt. eigenvalues -- 4.20644 4.24003 4.24003 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.16702 -10.41828 -10.41828 -10.41827 -8.22555 1 1 C 1S 0.00001 0.83901 -0.15746 0.50716 -0.00019 2 2S 0.00009 0.04219 -0.00792 0.02562 -0.00035 3 2PX 0.00011 0.00063 -0.00011 0.00023 -0.00069 4 2PY 0.00000 0.00003 0.00010 0.00003 0.00000 5 2PZ -0.00001 -0.00002 0.00006 -0.00005 -0.00001 6 3S -0.00004 -0.01315 0.00252 -0.00947 0.00524 7 3PX -0.00029 -0.00115 0.00025 -0.00170 0.00425 8 3PY 0.00005 -0.00002 -0.00073 -0.00006 -0.00064 9 3PZ -0.00008 -0.00025 -0.00038 0.00004 0.00111 10 4XX -0.00006 -0.00778 0.00147 -0.00489 -0.00072 11 4YY 0.00004 -0.00749 0.00140 -0.00457 -0.00040 12 4ZZ 0.00004 -0.00750 0.00142 -0.00457 -0.00036 13 4XY 0.00000 -0.00001 0.00001 0.00001 -0.00011 14 4XZ 0.00000 0.00003 0.00000 -0.00001 0.00018 15 4YZ 0.00000 0.00001 0.00000 0.00000 -0.00004 16 2 H 1S -0.00005 -0.00010 0.00007 -0.00004 0.00000 17 2S -0.00023 0.00195 0.00032 0.00111 0.00174 18 3PX -0.00003 -0.00001 0.00007 0.00000 0.00016 19 3PY 0.00003 0.00016 -0.00006 0.00008 -0.00014 20 3PZ 0.00001 0.00003 0.00003 -0.00001 -0.00008 21 3 H 1S -0.00005 -0.00012 -0.00003 -0.00005 0.00000 22 2S -0.00023 0.00174 -0.00101 0.00106 0.00174 23 3PX -0.00003 -0.00003 -0.00006 -0.00001 0.00016 24 3PY -0.00002 -0.00010 0.00003 -0.00003 0.00014 25 3PZ -0.00002 -0.00014 -0.00001 -0.00008 0.00008 26 4 H 1S -0.00003 -0.00005 0.00001 -0.00002 -0.00028 27 2S -0.00017 0.00224 -0.00040 0.00072 0.00123 28 3PX -0.00004 0.00003 0.00000 -0.00007 0.00025 29 3PY -0.00001 -0.00006 0.00007 -0.00005 0.00007 30 3PZ 0.00002 0.00012 0.00001 0.00008 -0.00012 31 5 C 1S 0.00001 -0.24351 0.72865 0.62907 -0.00019 32 2S 0.00009 -0.01223 0.03663 0.03175 -0.00035 33 2PX -0.00004 0.00016 -0.00016 -0.00009 0.00025 34 2PY 0.00011 -0.00015 0.00055 0.00031 -0.00064 35 2PZ 0.00000 0.00005 0.00002 -0.00005 -0.00002 36 3S -0.00004 0.00367 -0.01124 -0.01136 0.00524 37 3PX 0.00014 -0.00076 0.00016 0.00067 -0.00207 38 3PY -0.00025 -0.00003 -0.00087 -0.00173 0.00373 39 3PZ -0.00009 -0.00030 -0.00034 0.00000 0.00121 40 4XX 0.00003 0.00217 -0.00652 -0.00571 -0.00039 41 4YY -0.00005 0.00224 -0.00672 -0.00597 -0.00074 42 4ZZ 0.00004 0.00218 -0.00651 -0.00567 -0.00035 43 4XY 0.00004 -0.00002 0.00008 0.00014 0.00004 44 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00010 45 4YZ 0.00000 0.00000 0.00003 -0.00001 0.00015 46 6 C 1S 0.00001 -0.47193 -0.65592 0.57707 -0.00019 47 2S 0.00009 -0.02372 -0.03298 0.02914 -0.00035 48 2PX -0.00004 0.00020 0.00010 -0.00008 0.00025 49 2PY -0.00005 0.00012 0.00027 -0.00009 0.00034 50 2PZ -0.00009 0.00030 0.00041 -0.00026 0.00054 51 3S -0.00004 0.00722 0.01027 -0.01056 0.00524 52 3PX 0.00014 -0.00078 0.00005 0.00067 -0.00207 53 3PY 0.00020 0.00002 -0.00084 0.00081 -0.00292 54 3PZ 0.00017 -0.00033 -0.00062 0.00145 -0.00262 55 4XX 0.00003 0.00421 0.00588 -0.00524 -0.00039 56 4YY 0.00002 0.00424 0.00589 -0.00529 -0.00034 57 4ZZ -0.00003 0.00432 0.00603 -0.00541 -0.00076 58 4XY -0.00002 0.00002 0.00004 -0.00008 0.00007 59 4XZ -0.00003 0.00004 0.00007 -0.00011 -0.00009 60 4YZ -0.00004 0.00006 0.00009 -0.00015 -0.00012 61 7 H 1S -0.00005 0.00008 -0.00008 -0.00006 0.00000 62 2S -0.00023 0.00009 0.00184 0.00132 0.00174 63 3PX 0.00004 -0.00009 0.00013 0.00010 -0.00019 64 3PY -0.00002 0.00004 0.00006 0.00003 0.00010 65 3PZ 0.00001 0.00002 0.00004 -0.00001 -0.00008 66 8 H 1S -0.00003 0.00002 -0.00005 -0.00002 -0.00028 67 2S -0.00017 -0.00071 0.00202 0.00105 0.00123 68 3PX 0.00000 0.00008 -0.00005 -0.00003 -0.00003 69 3PY -0.00004 0.00001 0.00002 -0.00008 0.00026 70 3PZ 0.00002 0.00000 0.00012 0.00010 -0.00011 71 9 H 1S -0.00005 -0.00001 -0.00012 -0.00006 0.00000 72 2S -0.00023 -0.00117 0.00137 0.00139 0.00174 73 3PX -0.00001 0.00007 -0.00007 -0.00005 0.00008 74 3PY -0.00003 -0.00004 -0.00007 -0.00002 0.00019 75 3PZ -0.00002 0.00000 -0.00013 -0.00009 0.00008 76 10 H 1S -0.00003 0.00003 0.00004 -0.00002 -0.00028 77 2S -0.00017 -0.00133 -0.00175 0.00091 0.00123 78 3PX 0.00000 0.00009 0.00002 -0.00003 -0.00003 79 3PY 0.00000 0.00003 0.00011 -0.00003 -0.00003 80 3PZ 0.00005 -0.00002 -0.00004 0.00012 -0.00028 81 11 H 1S -0.00005 0.00010 0.00006 -0.00006 0.00000 82 2S -0.00023 -0.00052 -0.00187 0.00118 0.00174 83 3PX 0.00004 -0.00013 -0.00010 0.00010 -0.00019 84 3PY 0.00000 -0.00002 0.00007 0.00000 0.00002 85 3PZ 0.00002 -0.00001 0.00004 -0.00003 -0.00012 86 12 H 1S -0.00005 0.00003 0.00012 -0.00005 0.00000 87 2S -0.00023 -0.00156 -0.00102 0.00130 0.00174 88 3PX -0.00001 0.00009 0.00005 -0.00004 0.00008 89 3PY 0.00003 -0.00003 -0.00015 0.00008 -0.00017 90 3PZ 0.00002 0.00003 0.00000 -0.00003 -0.00013 91 13 S 1S 0.99611 0.00000 0.00000 -0.00002 -0.27968 92 2S 0.01483 -0.00002 0.00001 -0.00026 1.02268 93 2PX -0.00003 0.00002 0.00000 0.00000 -0.00293 94 2PY -0.00005 0.00000 0.00002 0.00000 -0.00442 95 2PZ 0.00008 0.00001 0.00001 0.00001 0.00768 96 3S -0.02439 -0.00005 0.00004 -0.00073 0.08141 97 3PX 0.00005 -0.00043 0.00007 0.00001 -0.00065 98 3PY 0.00007 0.00000 -0.00040 -0.00005 -0.00098 99 3PZ -0.00012 -0.00015 -0.00021 0.00006 0.00170 100 4S 0.00401 0.00075 -0.00051 0.01042 -0.03451 101 4PX -0.00019 -0.00167 0.00032 -0.00111 0.00301 102 4PY -0.00028 -0.00011 -0.00140 -0.00194 0.00454 103 4PZ 0.00049 -0.00036 -0.00092 0.00325 -0.00787 104 5XX 0.00845 -0.00001 0.00001 -0.00035 -0.01665 105 5YY 0.00845 -0.00005 0.00002 -0.00037 -0.01669 106 5ZZ 0.00845 -0.00003 0.00003 -0.00045 -0.01682 107 5XY 0.00000 -0.00002 -0.00003 -0.00003 -0.00005 108 5XZ 0.00000 0.00002 -0.00003 0.00005 0.00009 109 5YZ 0.00000 -0.00002 0.00000 0.00008 0.00013 6 7 8 9 10 O O O O O Eigenvalues -- -6.18816 -6.18816 -6.18205 -1.06901 -0.92091 1 1 C 1S 0.00004 -0.00009 0.00000 -0.07439 0.07946 2 2S 0.00083 -0.00162 0.00056 0.14046 -0.15407 3 2PX -0.00047 0.00092 -0.00044 0.06356 -0.00463 4 2PY -0.00024 0.00003 0.00004 0.00193 -0.01854 5 2PZ 0.00001 -0.00026 -0.00007 -0.00334 -0.00376 6 3S -0.00202 0.00395 -0.00101 0.11996 -0.15704 7 3PX -0.00049 0.00095 -0.00065 0.01693 -0.01136 8 3PY -0.00010 -0.00006 0.00016 0.00127 -0.00729 9 3PZ -0.00007 -0.00002 -0.00028 -0.00220 -0.00294 10 4XX -0.00072 0.00142 -0.00076 0.00701 0.00184 11 4YY -0.00008 -0.00019 0.00010 -0.00536 0.00354 12 4ZZ 0.00020 -0.00004 0.00003 -0.00549 0.00356 13 4XY -0.00041 0.00004 0.00015 0.00072 -0.00196 14 4XZ -0.00001 -0.00043 -0.00025 -0.00125 -0.00028 15 4YZ 0.00010 0.00004 0.00008 0.00013 0.00002 16 2 H 1S 0.00007 -0.00023 0.00010 0.03590 -0.06050 17 2S 0.00200 -0.00128 -0.00014 0.00090 -0.01704 18 3PX 0.00041 -0.00023 0.00002 0.00257 -0.00297 19 3PY -0.00001 0.00000 0.00000 -0.00370 0.00513 20 3PZ -0.00002 0.00005 0.00007 0.00001 0.00002 21 3 H 1S 0.00015 -0.00019 0.00010 0.03590 -0.04817 22 2S -0.00013 -0.00237 -0.00014 0.00090 -0.01004 23 3PX -0.00005 -0.00047 0.00002 0.00256 -0.00137 24 3PY 0.00003 -0.00004 -0.00007 0.00185 -0.00270 25 3PZ -0.00002 0.00002 0.00003 0.00321 -0.00385 26 4 H 1S 0.00015 -0.00028 0.00015 0.03746 -0.05112 27 2S 0.00060 -0.00117 0.00147 0.00313 -0.01058 28 3PX 0.00010 -0.00019 0.00038 0.00230 -0.00110 29 3PY 0.00006 -0.00001 0.00002 0.00204 -0.00288 30 3PZ 0.00000 0.00007 -0.00004 -0.00353 0.00402 31 5 C 1S -0.00010 0.00000 0.00000 -0.07440 -0.16368 32 2S -0.00181 0.00009 0.00056 0.14047 0.31737 33 2PX -0.00025 -0.00017 0.00019 -0.02065 0.00189 34 2PY 0.00102 -0.00012 -0.00040 0.06021 0.01116 35 2PZ -0.00022 -0.00010 -0.00008 -0.00192 -0.01075 36 3S 0.00443 -0.00023 -0.00101 0.11997 0.32349 37 3PX -0.00039 -0.00009 0.00037 -0.00482 -0.00736 38 3PY 0.00100 -0.00009 -0.00055 0.01632 0.02228 39 3PZ 0.00004 -0.00007 -0.00029 -0.00184 -0.00150 40 4XX -0.00004 0.00007 -0.00008 -0.00422 -0.00728 41 4YY 0.00150 -0.00029 -0.00056 0.00591 -0.00378 42 4ZZ -0.00013 0.00015 0.00002 -0.00554 -0.00735 43 4XY -0.00052 -0.00030 0.00043 -0.00420 -0.00084 44 4XZ 0.00012 0.00016 0.00017 0.00046 0.00043 45 4YZ -0.00032 -0.00013 -0.00023 -0.00082 -0.00117 46 6 C 1S 0.00005 0.00008 0.00000 -0.07439 0.08423 47 2S 0.00099 0.00152 0.00056 0.14046 -0.16332 48 2PX 0.00029 0.00010 0.00019 -0.02064 0.01335 49 2PY 0.00007 0.00034 0.00027 -0.02854 -0.01181 50 2PZ 0.00054 0.00084 0.00030 -0.05305 0.00750 51 3S -0.00241 -0.00372 -0.00101 0.11997 -0.16647 52 3PX 0.00030 0.00026 0.00037 -0.00482 0.01000 53 3PY 0.00023 0.00049 0.00053 -0.00660 0.00078 54 3PZ 0.00046 0.00071 0.00033 -0.01504 0.01020 55 4XX -0.00003 0.00007 -0.00008 -0.00422 0.00287 56 4YY 0.00003 -0.00006 -0.00030 -0.00328 0.00462 57 4ZZ -0.00071 -0.00112 -0.00025 0.00365 0.00199 58 4XY -0.00010 -0.00012 -0.00036 0.00170 -0.00038 59 4XZ -0.00057 -0.00022 -0.00029 0.00386 -0.00166 60 4YZ -0.00015 -0.00070 -0.00040 0.00533 0.00021 61 7 H 1S -0.00024 -0.00003 0.00010 0.03590 0.11180 62 2S -0.00198 0.00130 -0.00014 0.00090 0.02783 63 3PX 0.00014 -0.00010 0.00000 -0.00437 -0.01103 64 3PY -0.00035 0.00026 0.00002 0.00110 0.00062 65 3PZ 0.00005 0.00001 0.00007 0.00012 -0.00018 66 8 H 1S -0.00032 0.00002 0.00015 0.03746 0.10531 67 2S -0.00131 0.00007 0.00147 0.00313 0.02180 68 3PX 0.00004 0.00005 -0.00012 0.00101 0.00373 69 3PY -0.00021 0.00003 0.00036 0.00293 0.00405 70 3PZ 0.00006 0.00003 -0.00003 -0.00351 -0.00882 71 9 H 1S -0.00024 0.00005 0.00010 0.03590 0.11204 72 2S -0.00210 -0.00109 -0.00014 0.00090 0.02796 73 3PX 0.00010 0.00009 -0.00007 0.00090 0.00371 74 3PY -0.00040 -0.00022 -0.00001 0.00300 0.00598 75 3PZ 0.00001 -0.00001 0.00004 0.00323 0.00854 76 10 H 1S 0.00017 0.00027 0.00015 0.03746 -0.05420 77 2S 0.00071 0.00110 0.00147 0.00313 -0.01122 78 3PX -0.00006 -0.00001 -0.00012 0.00101 -0.00153 79 3PY 0.00000 -0.00006 -0.00016 0.00157 -0.00315 80 3PZ -0.00012 -0.00018 -0.00033 -0.00429 0.00407 81 11 H 1S 0.00017 0.00018 0.00010 0.03590 -0.05155 82 2S 0.00011 0.00237 -0.00014 0.00090 -0.01092 83 3PX 0.00000 -0.00017 0.00000 -0.00437 0.00521 84 3PY 0.00003 -0.00019 -0.00007 -0.00066 -0.00043 85 3PZ -0.00001 -0.00040 0.00002 -0.00089 -0.00014 86 12 H 1S 0.00009 0.00022 0.00010 0.03590 -0.06364 87 2S 0.00211 0.00107 -0.00014 0.00090 -0.01779 88 3PX -0.00013 -0.00002 -0.00007 0.00090 -0.00159 89 3PY -0.00021 -0.00008 -0.00003 -0.00430 0.00596 90 3PZ -0.00036 -0.00017 0.00002 -0.00097 0.00092 91 13 S 1S 0.00000 0.00000 0.00279 0.06031 0.00000 92 2S 0.00000 0.00000 -0.01040 -0.27358 0.00000 93 2PX -0.42838 0.83722 -0.31136 0.01324 -0.03870 94 2PY 0.83485 0.25262 -0.46980 0.01999 0.06999 95 2PZ 0.31750 0.46534 0.81522 -0.03468 0.02556 96 3S 0.00000 0.00000 0.00102 0.55694 0.00000 97 3PX -0.01386 0.02708 -0.00938 -0.03156 0.09201 98 3PY 0.02700 0.00817 -0.01415 -0.04764 -0.16644 99 3PZ 0.01027 0.01505 0.02455 0.08266 -0.06077 100 4S 0.00000 0.00000 0.00077 0.13495 0.00000 101 4PX 0.00415 -0.00812 0.00266 -0.00258 0.00054 102 4PY -0.00809 -0.00245 0.00401 -0.00389 -0.00097 103 4PZ -0.00308 -0.00451 -0.00695 0.00674 -0.00036 104 5XX 0.00065 -0.00127 -0.00012 0.00496 -0.01759 105 5YY -0.00146 0.00006 0.00001 0.00280 0.03428 106 5ZZ 0.00081 0.00122 0.00046 -0.00497 -0.01669 107 5XY 0.00046 -0.00031 0.00017 -0.00296 -0.01566 108 5XZ -0.00025 0.00082 -0.00030 0.00513 0.00030 109 5YZ 0.00076 0.00039 -0.00045 0.00774 -0.01407 11 12 13 14 15 O O O O O Eigenvalues -- -0.92091 -0.81203 -0.66867 -0.66204 -0.66204 1 1 C 1S -0.14314 0.08503 0.00967 -0.02649 -0.00602 2 2S 0.27752 -0.16888 -0.01282 0.05278 0.01199 3 2PX 0.00833 0.11382 0.07502 -0.18434 -0.04192 4 2PY -0.00323 0.01288 -0.11133 -0.09029 0.21789 5 2PZ -0.01433 -0.02233 0.19322 0.03755 0.14589 6 3S 0.28288 -0.18452 -0.06146 0.07098 0.01613 7 3PX 0.02047 0.01771 0.01046 -0.07099 -0.01614 8 3PY -0.00276 0.00657 -0.05378 -0.03587 0.11367 9 3PZ -0.00386 -0.01140 0.09337 0.00139 0.07050 10 4XX -0.00331 0.01370 0.00383 -0.01331 -0.00302 11 4YY -0.00642 -0.00038 -0.00433 0.00015 0.00872 12 4ZZ -0.00638 -0.00064 0.00362 0.00609 -0.00730 13 4XY -0.00023 0.00140 -0.00132 -0.00183 0.00154 14 4XZ -0.00165 -0.00244 0.00230 0.00219 0.00162 15 4YZ -0.00002 0.00026 -0.00793 -0.00093 -0.00601 16 2 H 1S 0.09445 -0.08104 -0.08088 0.01266 0.13403 17 2S 0.02245 -0.03616 -0.05127 0.00460 0.07471 18 3PX 0.00346 -0.00069 -0.00117 -0.00403 0.00372 19 3PY -0.00872 0.00658 0.00285 -0.00311 -0.00343 20 3PZ -0.00049 -0.00030 0.00295 0.00076 0.00222 21 3 H 1S 0.10129 -0.08104 -0.08094 0.06933 -0.11534 22 2S 0.02633 -0.03616 -0.05129 0.03643 -0.06535 23 3PX 0.00435 -0.00069 -0.00117 -0.00203 -0.00510 24 3PY 0.00473 -0.00303 -0.00398 0.00072 0.00057 25 3PZ 0.00762 -0.00584 -0.00099 0.00454 -0.00235 26 4 H 1S 0.09209 -0.09251 0.11120 0.09236 0.02094 27 2S 0.01906 -0.04128 0.07052 0.06382 0.01448 28 3PX 0.00199 -0.00068 0.00518 -0.00156 -0.00036 29 3PY 0.00420 -0.00341 0.00097 0.00170 0.00387 30 3PZ -0.00782 0.00592 -0.00168 -0.00468 0.00094 31 5 C 1S 0.00275 0.08504 0.00966 0.01846 -0.01993 32 2S -0.00534 -0.16888 -0.01280 -0.03678 0.03971 33 2PX -0.01690 -0.02854 -0.12620 0.14078 0.17260 34 2PY -0.00629 0.11140 0.02783 0.18902 -0.08664 35 2PZ -0.00978 -0.01993 0.19663 0.05128 0.13635 36 3S -0.00544 -0.18453 -0.06143 -0.04948 0.05342 37 3PX -0.00720 -0.00035 -0.05191 0.07123 0.08896 38 3PY -0.00302 0.01907 -0.01068 0.07874 -0.02500 39 3PZ -0.00430 -0.01110 0.09441 0.03835 0.05656 40 4XX 0.00116 0.00061 -0.00289 0.00390 0.00475 41 4YY -0.00095 0.01281 0.00208 0.01012 -0.00774 42 4ZZ 0.00010 -0.00074 0.00393 -0.00910 -0.00233 43 4XY -0.00139 -0.00437 -0.00399 0.00008 0.00687 44 4XZ 0.00032 0.00100 -0.00812 -0.00250 -0.00613 45 4YZ -0.00095 -0.00184 -0.00058 -0.00141 0.00023 46 6 C 1S 0.14038 0.08503 0.00967 0.00803 0.02595 47 2S -0.27218 -0.16888 -0.01281 -0.01600 -0.05171 48 2PX -0.01054 -0.02852 -0.12618 0.20158 -0.09476 49 2PY 0.00300 -0.03862 -0.18407 -0.15765 0.00705 50 2PZ 0.01305 -0.10637 0.07448 -0.06231 -0.18884 51 3S -0.27743 -0.18452 -0.06144 -0.02154 -0.06955 52 3PX 0.00244 -0.00034 -0.05188 0.10270 -0.04943 53 3PY 0.01115 0.00004 -0.07634 -0.08123 0.00142 54 3PZ 0.01725 -0.02206 0.05657 -0.02247 -0.06623 55 4XX 0.00680 0.00061 -0.00289 0.00558 -0.00260 56 4YY 0.00576 0.00129 0.00302 -0.00633 0.00087 57 4ZZ 0.00324 0.01079 0.00298 0.00289 0.00865 58 4XY 0.00018 0.00132 0.00903 0.00271 -0.00076 59 4XZ -0.00008 0.00428 -0.00063 -0.00509 0.00755 60 4YZ -0.00156 0.00587 -0.00121 0.00693 0.00620 61 7 H 1S -0.00893 -0.08104 -0.08093 0.06521 0.11773 62 2S -0.00447 -0.03616 -0.05129 0.03837 0.06424 63 3PX 0.00074 0.00639 0.00315 -0.00131 -0.00452 64 3PY -0.00078 0.00167 -0.00014 0.00529 -0.00091 65 3PZ -0.00024 -0.00043 0.00288 0.00074 0.00236 66 8 H 1S -0.00177 -0.09252 0.11124 -0.06430 0.06950 67 2S -0.00037 -0.04128 0.07054 -0.04444 0.04802 68 3PX -0.00052 -0.00282 -0.00095 0.00045 0.00425 69 3PY -0.00023 -0.00193 0.00521 0.00123 0.00039 70 3PZ -0.00012 0.00596 -0.00158 0.00440 -0.00196 71 9 H 1S 0.00517 -0.08104 -0.08087 -0.12242 -0.05603 72 2S 0.00353 -0.03616 -0.05127 -0.06701 -0.03336 73 3PX -0.00044 -0.00273 -0.00334 0.00005 0.00272 74 3PY 0.00073 -0.00163 -0.00249 -0.00114 -0.00471 75 3PZ 0.00021 -0.00581 -0.00095 -0.00509 0.00048 76 10 H 1S -0.09032 -0.09251 0.11121 -0.02802 -0.09045 77 2S -0.01869 -0.04128 0.07053 -0.01935 -0.06250 78 3PX -0.00345 -0.00282 -0.00095 0.00224 -0.00364 79 3PY -0.00464 -0.00418 -0.00125 -0.00335 -0.00326 80 3PZ 0.00680 0.00466 -0.00530 0.00047 0.00168 81 11 H 1S -0.09961 -0.08104 -0.08088 0.10973 -0.07799 82 2S -0.02598 -0.03616 -0.05128 0.06239 -0.04134 83 3PX 0.00976 0.00639 0.00315 -0.00313 0.00351 84 3PY 0.00044 -0.00047 -0.00242 -0.00365 0.00000 85 3PZ 0.00082 -0.00166 0.00156 -0.00294 -0.00360 86 12 H 1S -0.09236 -0.08104 -0.08091 -0.13457 -0.00238 87 2S -0.02186 -0.03616 -0.05128 -0.07482 0.00112 88 3PX -0.00338 -0.00273 -0.00334 0.00123 -0.00243 89 3PY 0.00853 0.00584 0.00207 0.00533 0.00040 90 3PZ 0.00048 -0.00151 0.00167 0.00045 -0.00457 91 13 S 1S 0.00000 0.04748 -0.00526 0.00000 0.00000 92 2S 0.00000 -0.21297 0.01901 0.00001 0.00000 93 2PX 0.06969 -0.00521 0.03488 -0.12955 -0.02943 94 2PY 0.02380 -0.00787 0.05258 0.04828 -0.11338 95 2PZ 0.04033 0.01365 -0.09125 -0.02169 -0.07658 96 3S 0.00000 0.48387 -0.07060 -0.00002 0.00000 97 3PX -0.16570 0.01097 -0.08945 0.33617 0.07637 98 3PY -0.05659 0.01655 -0.13486 -0.12527 0.29421 99 3PZ -0.09590 -0.02872 0.23405 0.05627 0.19871 100 4S 0.00000 0.23082 0.06780 0.00001 0.00000 101 4PX -0.00097 -0.00248 -0.04193 0.10163 0.02309 102 4PY -0.00033 -0.00375 -0.06323 -0.03788 0.08894 103 4PZ -0.00056 0.00650 0.10973 0.01702 0.06007 104 5XX 0.03168 -0.00306 -0.01322 -0.00989 -0.00224 105 5YY -0.00434 -0.00380 -0.00610 0.00378 -0.01987 106 5ZZ -0.02734 -0.00645 0.01946 0.00610 0.02212 107 5XY 0.00081 -0.00101 0.00973 -0.00993 -0.01717 108 5XZ -0.01632 0.00175 -0.01688 0.02468 -0.00298 109 5YZ -0.01308 0.00264 -0.02546 -0.01423 0.01064 16 17 18 19 20 O O O O O Eigenvalues -- -0.62234 -0.62233 -0.60257 -0.58055 -0.58055 1 1 C 1S 0.00149 -0.00377 0.00000 -0.00290 0.00470 2 2S -0.00306 0.00775 0.00000 0.00314 -0.00509 3 2PX 0.01591 -0.04017 -0.00001 0.15130 -0.24529 4 2PY -0.05663 -0.20920 0.24050 -0.19228 -0.03580 5 2PZ -0.18037 0.25282 0.13859 -0.02526 -0.15930 6 3S -0.00096 0.00241 0.00000 0.04117 -0.06674 7 3PX 0.00564 -0.01424 0.00000 0.07949 -0.12887 8 3PY -0.04167 -0.11250 0.11638 -0.08401 -0.01793 9 3PZ -0.09995 0.12707 0.06706 -0.01339 -0.06710 10 4XX 0.00202 -0.00511 0.00000 0.00913 -0.01481 11 4YY -0.00235 -0.00552 0.00948 -0.01192 0.00493 12 4ZZ 0.00114 0.00857 -0.00949 0.00483 0.00657 13 4XY 0.00139 0.00125 -0.00519 0.00904 0.00074 14 4XZ 0.00136 -0.00068 -0.00299 0.00022 0.00851 15 4YZ 0.00696 -0.00994 -0.00634 0.00042 0.00893 16 2 H 1S -0.03922 -0.10352 0.14394 -0.15702 0.03128 17 2S -0.02311 -0.05870 0.09877 -0.13125 0.02850 18 3PX -0.00052 -0.00335 0.00329 -0.00036 -0.00364 19 3PY 0.00104 0.00173 -0.00312 0.00421 -0.00239 20 3PZ -0.00297 0.00422 0.00211 -0.00076 -0.00285 21 3 H 1S 0.09945 -0.04877 -0.14390 0.04246 0.15438 22 2S 0.05703 -0.02707 -0.09874 0.03340 0.13009 23 3PX 0.00267 -0.00208 -0.00329 0.00342 -0.00131 24 3PY 0.00159 -0.00470 0.00027 -0.00262 0.00294 25 3PZ 0.00132 0.00208 -0.00375 0.00124 0.00389 26 4 H 1S -0.07989 0.20198 -0.00004 0.02637 -0.04268 27 2S -0.05112 0.12926 -0.00003 0.01699 -0.02749 28 3PX -0.00105 0.00265 0.00000 0.00283 -0.00459 29 3PY -0.00351 0.00195 0.00380 -0.00270 -0.00171 30 3PZ 0.00062 -0.00555 0.00219 -0.00160 -0.00092 31 5 C 1S -0.00401 0.00059 0.00000 0.00552 0.00016 32 2S 0.00824 -0.00122 0.00000 -0.00598 -0.00017 33 2PX -0.15693 -0.10111 -0.22820 0.16959 -0.16827 34 2PY -0.11179 -0.02845 -0.08256 -0.24096 -0.06967 35 2PZ 0.28916 -0.11618 -0.13474 -0.12695 -0.10595 36 3S 0.00256 -0.00037 0.00000 -0.07838 -0.00229 37 3PX -0.08493 -0.06430 -0.11042 0.08136 -0.07444 38 3PY -0.05175 -0.02015 -0.03995 -0.12985 -0.03157 39 3PZ 0.14768 -0.06722 -0.06520 -0.05263 -0.04688 40 4XX -0.00584 -0.00378 -0.01106 0.00984 -0.01082 41 4YY -0.00471 0.00113 0.00165 -0.01663 0.00303 42 4ZZ 0.00836 0.00298 0.00941 0.00290 0.00767 43 4XY 0.00094 -0.00042 0.00033 0.00755 0.00351 44 4XZ -0.00980 0.00399 0.00544 0.00423 0.00376 45 4YZ -0.00513 0.00266 0.00489 0.00856 0.00625 46 6 C 1S 0.00252 0.00317 0.00000 -0.00262 -0.00486 47 2S -0.00518 -0.00653 0.00000 0.00284 0.00527 48 2PX 0.18365 0.03361 0.22823 0.07428 -0.22701 49 2PY 0.06308 0.21655 -0.15794 -0.21665 -0.14934 50 2PZ -0.15324 -0.18992 -0.00384 -0.07137 -0.12624 51 3S -0.00160 -0.00203 0.00000 0.03721 0.06903 52 3PX 0.10594 0.01122 0.11044 0.03003 -0.10609 53 3PY 0.02756 0.11946 -0.07643 -0.10005 -0.07359 54 3PZ -0.07551 -0.09317 -0.00186 -0.04197 -0.07512 55 4XX 0.00684 0.00122 0.01107 0.00526 -0.01364 56 4YY -0.00397 0.00247 -0.01113 -0.01200 0.00107 57 4ZZ -0.00150 -0.00196 0.00006 0.00859 0.01600 58 4XY -0.00363 -0.00785 0.00486 0.00782 0.00441 59 4XZ 0.00257 0.00566 -0.00244 0.00301 0.00342 60 4YZ 0.00637 0.00651 0.00146 0.00179 0.00529 61 7 H 1S -0.09194 -0.06174 -0.14390 0.11246 -0.11398 62 2S -0.05194 -0.03585 -0.09874 0.09596 -0.09398 63 3PX 0.00257 0.00172 0.00402 -0.00308 0.00283 64 3PY -0.00251 -0.00067 -0.00195 -0.00415 -0.00134 65 3PZ 0.00469 -0.00198 -0.00223 -0.00195 -0.00229 66 8 H 1S 0.21485 -0.03180 -0.00003 -0.05015 -0.00148 67 2S 0.13749 -0.02035 -0.00002 -0.03231 -0.00096 68 3PX 0.00141 -0.00265 -0.00360 0.00195 -0.00298 69 3PY 0.00367 -0.00143 -0.00130 -0.00502 -0.00125 70 3PZ -0.00553 -0.00063 -0.00213 -0.00001 -0.00179 71 9 H 1S -0.07006 0.08572 0.14393 0.10561 0.12034 72 2S -0.03929 0.04936 0.09876 0.09031 0.09941 73 3PX -0.00365 -0.00026 -0.00132 0.00475 -0.00122 74 3PY -0.00423 0.00213 0.00292 -0.00145 0.00174 75 3PZ 0.00175 0.00180 0.00383 0.00244 0.00323 76 10 H 1S -0.13498 -0.17017 -0.00005 0.02378 0.04418 77 2S -0.08638 -0.10889 -0.00004 0.01532 0.02846 78 3PX 0.00079 -0.00290 0.00360 0.00179 -0.00308 79 3PY -0.00300 -0.00109 -0.00250 -0.00308 -0.00128 80 3PZ 0.00371 0.00474 -0.00006 -0.00211 -0.00380 81 11 H 1S 0.10927 0.01779 0.14395 0.05142 -0.15162 82 2S 0.06239 0.00933 0.09878 0.04094 -0.12791 83 3PX -0.00305 -0.00050 -0.00402 -0.00114 0.00402 84 3PY 0.00064 0.00341 -0.00291 -0.00407 -0.00218 85 3PZ -0.00301 -0.00340 -0.00057 -0.00118 -0.00232 86 12 H 1S -0.00748 0.11051 -0.14390 -0.15493 -0.04043 87 2S -0.00506 0.06292 -0.09874 -0.12936 -0.03613 88 3PX 0.00284 0.00231 0.00132 -0.00104 -0.00479 89 3PY 0.00135 -0.00233 0.00478 0.00390 -0.00041 90 3PZ -0.00266 -0.00379 0.00061 -0.00121 -0.00216 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.01621 -0.04094 0.00001 0.06894 -0.11174 94 2PY -0.04004 -0.00803 0.00000 -0.11337 -0.04445 95 2PZ -0.01688 -0.02026 0.00000 -0.03900 -0.06830 96 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 97 3PX -0.04259 0.10757 -0.00001 -0.18581 0.30119 98 3PY 0.10521 0.02109 -0.00001 0.30557 0.11981 99 3PZ 0.04436 0.05323 0.00001 0.10512 0.18408 100 4S 0.00000 0.00000 -0.00002 0.00001 0.00000 101 4PX -0.01147 0.02896 0.00000 -0.02374 0.03849 102 4PY 0.02833 0.00569 0.00000 0.03904 0.01531 103 4PZ 0.01194 0.01434 0.00000 0.01343 0.02352 104 5XX 0.00728 -0.01843 0.00000 0.03127 -0.05071 105 5YY -0.00515 0.01986 0.00000 -0.05430 0.00842 106 5ZZ -0.00214 -0.00143 0.00000 0.02303 0.04229 107 5XY 0.02682 0.02288 0.00000 0.02890 0.00601 108 5XZ 0.02516 -0.01134 0.00000 0.00445 0.02323 109 5YZ -0.00922 0.01874 0.00000 0.01766 0.02466 21 22 23 24 25 O V V V V Eigenvalues -- -0.51516 -0.17629 -0.17628 -0.13433 -0.09930 1 1 C 1S -0.01117 -0.07605 0.03630 0.02087 -0.09756 2 2S 0.02382 0.12097 -0.05775 -0.02124 0.15478 3 2PX 0.12517 0.26951 -0.12866 -0.26703 0.04127 4 2PY 0.06624 0.00325 -0.04436 -0.02819 -0.00066 5 2PZ -0.11495 -0.04408 -0.00366 0.04889 0.00117 6 3S 0.05605 0.86049 -0.41077 -0.10226 1.31592 7 3PX 0.06370 0.46562 -0.22230 -0.66437 -0.04804 8 3PY 0.02502 -0.01789 -0.09348 -0.05364 0.06161 9 3PZ -0.04344 -0.06062 -0.03000 0.09302 -0.10679 10 4XX 0.00923 -0.00156 0.00074 0.02030 -0.00766 11 4YY -0.00018 -0.00464 0.00418 -0.00299 -0.00948 12 4ZZ -0.00768 -0.01101 0.00330 -0.00556 -0.00514 13 4XY -0.00509 0.00314 0.02073 -0.00406 0.00630 14 4XZ 0.00884 0.01452 0.00588 0.00704 -0.01092 15 4YZ 0.00748 0.00432 -0.00338 0.00257 -0.00433 16 2 H 1S 0.02593 -0.01817 -0.05381 0.01213 -0.04362 17 2S 0.02152 -0.08683 -0.04960 -0.15386 -0.61901 18 3PX 0.00244 0.00650 0.00223 -0.01008 0.00176 19 3PY 0.00005 -0.00062 0.00247 -0.00161 -0.00358 20 3PZ -0.00216 -0.00053 -0.00144 0.00129 -0.00064 21 3 H 1S 0.02599 0.03041 0.04793 0.01214 -0.04363 22 2S 0.02157 -0.01607 0.09853 -0.15378 -0.61897 23 3PX 0.00244 0.00235 -0.00646 -0.01008 0.00176 24 3PY 0.00185 0.00048 -0.00061 -0.00031 0.00235 25 3PZ -0.00112 0.00239 0.00158 0.00204 0.00278 26 4 H 1S -0.11463 -0.05623 0.02688 -0.02939 0.02775 27 2S -0.13841 -0.19988 0.09557 -0.40786 -0.36460 28 3PX 0.00175 0.00765 -0.00365 -0.00919 -0.00200 29 3PY -0.00119 0.00019 -0.00148 0.00072 0.00281 30 3PZ 0.00207 -0.00158 -0.00005 -0.00126 -0.00488 31 5 C 1S -0.01117 0.00658 -0.08401 0.02088 -0.09757 32 2S 0.02382 -0.01047 0.13363 -0.02126 0.15478 33 2PX 0.01530 -0.02990 -0.08800 0.06877 -0.01512 34 2PY 0.14228 -0.03571 0.28584 -0.26060 0.03837 35 2PZ -0.11309 -0.01910 -0.03331 0.04322 0.00211 36 3S 0.05605 -0.07452 0.95063 -0.10246 1.31597 37 3PX 0.00001 -0.07468 -0.16639 0.18589 0.07209 38 3PY 0.06911 -0.06997 0.48790 -0.64208 -0.02156 39 3PZ -0.04236 -0.04903 -0.03430 0.07866 -0.10890 40 4XX 0.00404 -0.00992 -0.00272 0.00221 -0.01286 41 4YY 0.00485 0.01183 -0.00515 0.01488 -0.00397 42 4ZZ -0.00753 -0.00042 -0.01115 -0.00534 -0.00546 43 4XY -0.00721 0.01649 -0.00467 -0.01173 0.00377 44 4XZ 0.00346 -0.00476 0.00057 -0.00047 0.00006 45 4YZ 0.01130 0.00931 0.01279 0.00814 -0.01182 46 6 C 1S -0.01117 0.06946 0.04771 0.02087 -0.09757 47 2S 0.02382 -0.11049 -0.07589 -0.02125 0.15479 48 2PX 0.01530 0.04959 0.07854 0.06872 -0.01512 49 2PY 0.02651 0.11073 0.04525 0.09329 -0.02107 50 2PZ -0.17981 0.21869 0.14949 0.24713 -0.03214 51 3S 0.05605 -0.78594 -0.53987 -0.10235 1.31599 52 3PX 0.00000 0.08238 0.16260 0.18575 0.07207 53 3PY 0.00200 0.21600 0.07487 0.25394 0.10501 54 3PZ -0.08103 0.36416 0.24846 0.59495 -0.03593 55 4XX 0.00404 -0.00412 0.00942 0.00220 -0.01285 56 4YY 0.00408 0.00609 -0.00749 0.00586 -0.01397 57 4ZZ -0.00675 0.01375 0.00886 0.00368 0.00454 58 4XY 0.00062 -0.00404 0.00206 0.00628 -0.00194 59 4XZ 0.00798 -0.01385 0.01023 0.00991 -0.00323 60 4YZ 0.01182 -0.00051 -0.01425 0.01417 -0.00513 61 7 H 1S 0.02598 -0.05672 0.00237 0.01213 -0.04363 62 2S 0.02156 -0.07735 -0.06320 -0.15380 -0.61904 63 3PX -0.00087 0.00035 -0.00323 0.00208 -0.00399 64 3PY 0.00233 0.00489 0.00441 -0.01002 0.00040 65 3PZ -0.00211 -0.00146 0.00016 0.00108 -0.00055 66 8 H 1S -0.11463 0.00486 -0.06214 -0.02938 0.02775 67 2S -0.13841 0.01724 -0.22094 -0.40780 -0.36457 68 3PX -0.00168 -0.00101 -0.00234 0.00388 0.00322 69 3PY 0.00118 -0.00107 0.00818 -0.00832 -0.00081 70 3PZ 0.00213 -0.00060 -0.00128 -0.00148 -0.00496 71 9 H 1S 0.02595 0.05568 0.01118 0.01213 -0.04362 72 2S 0.02154 0.08632 -0.05040 -0.15380 -0.61901 73 3PX 0.00085 0.00151 -0.00093 0.00331 0.00164 74 3PY 0.00295 -0.00503 0.00443 -0.00958 0.00243 75 3PZ -0.00110 0.00222 0.00176 0.00181 0.00278 76 10 H 1S -0.11463 0.05139 0.03526 -0.02939 0.02775 77 2S -0.13841 0.18274 0.12531 -0.40782 -0.36460 78 3PX -0.00168 0.00118 0.00226 0.00388 0.00322 79 3PY -0.00243 0.00300 0.00106 0.00545 0.00470 80 3PZ 0.00005 0.00639 0.00437 0.00646 -0.00179 81 11 H 1S 0.02593 -0.03752 0.04264 0.01212 -0.04361 82 2S 0.02152 0.00047 0.09999 -0.15389 -0.61897 83 3PX -0.00086 0.00273 0.00175 0.00207 -0.00399 84 3PY 0.00065 0.00108 0.00240 0.00409 0.00027 85 3PZ -0.00307 -0.00022 0.00621 0.00921 -0.00062 86 12 H 1S 0.02599 0.02630 -0.05030 0.01215 -0.04364 87 2S 0.02157 0.09335 -0.03536 -0.15374 -0.61907 88 3PX 0.00085 0.00167 -0.00059 0.00330 0.00164 89 3PY -0.00053 0.00328 0.00189 0.00324 -0.00363 90 3PZ -0.00310 0.00573 -0.00239 0.00919 -0.00071 91 13 S 1S -0.02047 0.00000 0.00000 0.04592 -0.01036 92 2S 0.09365 0.00001 -0.00001 -0.19594 0.06689 93 2PX 0.07080 -0.15185 0.07251 0.03287 -0.02129 94 2PY 0.10681 -0.04108 -0.15056 0.04962 -0.03213 95 2PZ -0.18535 -0.08167 -0.05908 -0.08609 0.05576 96 3S -0.22311 -0.00002 0.00004 0.57632 -0.06337 97 3PX -0.19077 0.43599 -0.20818 -0.10093 0.06821 98 3PY -0.28783 0.11795 0.43228 -0.15233 0.10292 99 3PZ 0.49948 0.23448 0.16963 0.26430 -0.17861 100 4S -0.20805 -0.00002 0.00004 1.21084 -0.65045 101 4PX -0.07880 0.91462 -0.43673 -0.23222 0.07792 102 4PY -0.11889 0.24742 0.90691 -0.35056 0.11761 103 4PZ 0.20631 0.49190 0.35587 0.60821 -0.20410 104 5XX 0.01152 0.13723 -0.06549 -0.02033 0.02842 105 5YY 0.00929 -0.03353 0.13750 -0.00921 0.01777 106 5ZZ 0.00131 -0.10370 -0.07201 0.03080 -0.02047 107 5XY -0.00304 -0.00305 -0.07221 0.01523 -0.01456 108 5XZ 0.00527 -0.06083 -0.01338 -0.02641 0.02525 109 5YZ 0.00795 -0.05584 -0.05468 -0.03984 0.03811 26 27 28 29 30 V V V V V Eigenvalues -- -0.05811 -0.05811 -0.05752 -0.02777 -0.02777 1 1 C 1S 0.00458 -0.00009 0.02074 -0.07915 0.03405 2 2S 0.03977 -0.00108 -0.00346 0.10678 -0.04596 3 2PX 0.07373 -0.00206 -0.04216 -0.22841 0.09823 4 2PY 0.01332 0.21007 0.11367 0.08124 0.03824 5 2PZ -0.00997 0.12126 -0.19779 -0.07970 0.07626 6 3S -0.33335 0.00838 -0.37428 1.40475 -0.60429 7 3PX -0.02534 0.00025 -0.25155 -0.49251 0.21184 8 3PY 0.13224 0.90695 0.36491 0.17510 -0.13765 9 3PZ -0.17284 0.52852 -0.63567 -0.35648 0.11669 10 4XX -0.00284 0.00009 0.00917 0.00298 -0.00128 11 4YY 0.00104 -0.01464 -0.00176 -0.01466 0.01404 12 4ZZ 0.01339 0.01427 0.00667 -0.01272 -0.00226 13 4XY 0.00877 0.02594 0.00211 0.00327 -0.00859 14 4XZ -0.01358 0.01545 -0.00375 -0.01169 0.00088 15 4YZ -0.01126 0.01007 -0.00846 -0.00942 -0.00113 16 2 H 1S -0.03043 -0.12419 -0.01674 -0.04774 0.07641 17 2S -0.10715 -1.07029 -0.40186 -1.02719 0.44590 18 3PX 0.00437 0.00075 -0.00331 -0.00438 -0.00026 19 3PY 0.00194 -0.00260 -0.00088 -0.00964 0.00176 20 3PZ -0.00152 0.00328 -0.00546 -0.00261 -0.00060 21 3 H 1S -0.02374 0.12560 -0.01707 -0.08831 -0.01795 22 2S -0.04948 1.07343 -0.40469 -1.03062 0.43858 23 3PX 0.00433 -0.00099 -0.00330 -0.00283 0.00336 24 3PY 0.00043 0.00152 0.00516 0.00514 -0.00489 25 3PZ -0.00264 -0.00376 -0.00197 0.00617 -0.00386 26 4 H 1S 0.08477 -0.00221 0.05097 0.00850 -0.00360 27 2S 0.35838 -0.00840 0.92893 -0.19621 0.08525 28 3PX -0.00089 0.00002 0.00189 -0.00618 0.00266 29 3PY -0.00020 0.00683 -0.00261 0.00166 -0.00286 30 3PZ 0.00077 0.00392 0.00451 -0.00469 0.00078 31 5 C 1S -0.00203 0.00397 0.02075 0.06907 0.05152 32 2S -0.01898 0.03497 -0.00318 -0.09318 -0.06949 33 2PX 0.18543 0.07788 0.11570 -0.15099 -0.03324 34 2PY 0.02924 0.09761 0.00386 0.15456 0.14408 35 2PZ 0.10756 0.04643 -0.20103 0.06548 0.09598 36 3S 0.15610 -0.29215 -0.37615 -1.22568 -0.91441 37 3PX 0.71195 0.50287 0.41246 -0.27308 -0.27217 38 3PY 0.26575 0.16431 -0.09798 0.34840 0.23523 39 3PZ 0.53323 0.07839 -0.65024 0.33071 0.20720 40 4XX -0.02237 -0.01658 -0.00179 0.01017 0.01990 41 4YY 0.00987 0.00844 0.00917 -0.00195 -0.00488 42 4ZZ 0.00708 0.01829 0.00677 0.01308 0.00088 43 4XY 0.00916 0.01337 -0.00263 0.00453 0.00048 44 4XZ 0.00703 -0.00217 -0.00647 0.00502 -0.00074 45 4YZ 0.02342 -0.00719 -0.00656 0.01339 0.00364 46 6 C 1S -0.00224 -0.00379 0.02075 0.01008 -0.08558 47 2S -0.02082 -0.03392 -0.00307 -0.01358 0.11545 48 2PX 0.18086 -0.08742 0.11608 -0.07987 0.13238 49 2PY -0.10283 0.09539 0.17164 0.02024 0.20418 50 2PZ 0.03199 0.05916 -0.10432 -0.01369 0.12592 51 3S 0.17159 0.28212 -0.37690 -0.17906 1.51873 52 3PX 0.68364 -0.53915 0.41454 0.00924 0.38524 53 3PY -0.58589 0.18399 0.61088 -0.10192 0.53884 54 3PZ 0.04336 0.09967 -0.24156 -0.02030 0.16711 55 4XX -0.02145 0.01774 -0.00184 -0.00744 -0.02107 56 4YY 0.02479 -0.01175 0.00249 0.01176 -0.01554 57 4ZZ -0.00930 -0.01580 0.01354 -0.00120 0.01022 58 4XY -0.01040 0.00542 0.00690 -0.00484 0.00453 59 4XZ -0.00371 0.01288 -0.00101 -0.00039 0.00154 60 4YZ 0.01347 0.00779 -0.00208 0.00019 0.00139 61 7 H 1S -0.09706 -0.08331 -0.01641 0.02861 0.08546 62 2S -0.90844 -0.57851 -0.39815 0.89507 0.67320 63 3PX -0.00245 -0.00098 0.00023 0.00693 0.00343 64 3PY -0.00243 0.00417 -0.00329 0.00716 0.00212 65 3PZ 0.00359 0.00024 -0.00554 0.00263 -0.00002 66 8 H 1S -0.04002 0.07440 0.05149 -0.00736 -0.00556 67 2S -0.16370 0.31244 0.93099 0.17204 0.12738 68 3PX 0.00569 0.00307 -0.00303 -0.00269 -0.00434 69 3PY 0.00254 0.00025 0.00076 0.00464 0.00262 70 3PZ 0.00309 0.00238 0.00457 0.00452 0.00199 71 9 H 1S 0.12262 0.03578 -0.01775 0.09004 0.00314 72 2S 0.97694 0.44334 -0.40953 0.89965 0.66669 73 3PX 0.00208 -0.00031 0.00593 -0.00442 -0.00708 74 3PY -0.00223 0.00363 -0.00122 0.00056 0.00165 75 3PZ -0.00226 -0.00399 -0.00212 -0.00499 -0.00499 76 10 H 1S -0.04397 -0.07198 0.05171 -0.00113 0.00915 77 2S -0.18048 -0.30021 0.93188 0.02435 -0.21278 78 3PX 0.00552 -0.00338 -0.00301 0.00130 0.00494 79 3PY -0.00382 0.00238 -0.00435 -0.00208 0.00662 80 3PZ -0.00070 -0.00094 0.00164 -0.00029 0.00214 81 11 H 1S -0.09244 0.08834 -0.01672 -0.04231 -0.07955 82 2S -0.87590 0.62538 -0.40038 0.12749 -1.11246 83 3PX -0.00239 0.00111 0.00023 0.00228 -0.00740 84 3PY -0.00177 0.00242 0.00644 -0.00328 0.00498 85 3PZ 0.00409 0.00327 0.00006 -0.00202 0.00480 86 12 H 1S 0.12053 -0.04235 -0.01758 0.05970 -0.06750 87 2S 0.95170 -0.49649 -0.40780 0.13536 -1.11172 88 3PX 0.00209 0.00022 0.00593 0.00209 0.00808 89 3PY 0.00297 -0.00178 0.00245 0.00024 -0.00533 90 3PZ 0.00107 0.00510 -0.00003 0.00080 0.00488 91 13 S 1S 0.00006 0.00002 0.01321 0.00000 0.00000 92 2S -0.00029 -0.00008 -0.05763 0.00000 0.00000 93 2PX -0.02607 0.00072 0.01085 0.05531 -0.02378 94 2PY 0.00375 -0.02394 0.01619 -0.03085 -0.04656 95 2PZ -0.00800 -0.01358 -0.02800 0.00335 -0.03592 96 3S 0.00080 0.00023 0.16507 -0.00001 -0.00002 97 3PX 0.10782 -0.00296 -0.02846 -0.19039 0.08186 98 3PY -0.01539 0.09894 -0.04218 0.10617 0.16026 99 3PZ 0.03285 0.05605 0.07283 -0.01154 0.12362 100 4S 0.00230 0.00061 0.45491 0.00001 -0.00001 101 4PX -0.41583 0.01086 -0.20457 0.00409 -0.00164 102 4PY 0.05679 -0.38084 -0.31159 -0.00217 -0.00339 103 4PZ -0.12210 -0.21425 0.54196 0.00034 -0.00263 104 5XX 0.03125 -0.00080 0.01842 -0.00825 0.00355 105 5YY -0.05165 -0.03853 0.00934 0.00562 0.02866 106 5ZZ 0.02041 0.03933 -0.02536 0.00262 -0.03222 107 5XY -0.05315 -0.10395 -0.01262 -0.00854 0.03472 108 5XZ 0.08567 -0.06301 0.02226 0.04081 0.00040 109 5YZ -0.06889 0.02862 0.03442 -0.02701 -0.00923 31 32 33 34 35 V V V V V Eigenvalues -- -0.00489 -0.00487 0.01352 0.16088 0.17622 1 1 C 1S -0.00218 0.03947 -0.00001 0.00430 -0.02557 2 2S 0.00403 -0.07365 0.00002 0.04649 0.13064 3 2PX -0.00558 0.09986 -0.00002 0.11479 -0.03436 4 2PY 0.09348 0.15025 0.24077 -0.02568 0.04967 5 2PZ 0.07200 -0.24781 0.13888 0.04472 0.10040 6 3S 0.03322 -0.59952 0.00016 -0.34960 -0.16367 7 3PX -0.01364 0.24456 0.00002 -0.04343 0.01789 8 3PY 0.24757 0.52882 0.66354 0.04912 -0.10269 9 3PZ 0.20711 -0.88212 0.38282 -0.08519 -0.05592 10 4XX 0.00036 -0.00665 0.00000 -0.01004 -0.05893 11 4YY -0.00467 -0.00123 -0.00898 0.01743 0.01745 12 4ZZ 0.00380 0.01686 0.00898 0.00760 0.03135 13 4XY -0.01205 0.00546 0.00832 0.00523 0.00371 14 4XZ -0.00619 -0.01094 0.00481 -0.00907 0.00596 15 4YZ 0.00410 -0.01735 0.00600 0.00982 -0.00468 16 2 H 1S 0.00646 -0.03370 -0.06906 0.03027 -0.00205 17 2S -0.30645 -0.22086 -0.89608 0.13209 -0.35499 18 3PX -0.00294 0.00276 0.00391 -0.00115 0.02797 19 3PY -0.00230 0.00218 -0.00457 0.00506 0.00122 20 3PZ 0.00239 -0.00809 0.00459 0.00807 -0.00262 21 3 H 1S -0.00285 -0.03414 0.06909 0.03030 0.04113 22 2S 0.32753 -0.18609 0.89616 0.13234 -0.06756 23 3PX 0.00262 0.00306 -0.00391 -0.00116 0.00385 24 3PY 0.00028 0.00598 0.00168 -0.00952 0.00194 25 3PZ -0.00252 -0.00625 -0.00625 -0.00034 -0.00702 26 4 H 1S -0.00754 0.13836 -0.00002 0.01450 0.08197 27 2S -0.09163 1.68278 -0.00026 -0.09760 -0.21187 28 3PX 0.00007 -0.00137 0.00000 0.01302 0.01133 29 3PY 0.00787 -0.00361 0.00661 -0.00085 0.00532 30 3PZ 0.00403 0.00722 0.00381 0.00148 -0.00041 31 5 C 1S -0.03309 -0.02163 0.00000 0.00431 0.03350 32 2S 0.06177 0.04032 0.00000 0.04645 -0.17114 33 2PX -0.02668 -0.13226 -0.22853 -0.06354 -0.01210 34 2PY -0.10535 -0.11049 -0.08266 0.09761 0.04573 35 2PZ 0.24161 0.08966 -0.13486 0.04764 -0.08936 36 3S 0.50250 0.32861 0.00003 -0.34954 0.21444 37 3PX -0.17066 -0.42356 -0.62993 0.05928 0.05083 38 3PY -0.30361 -0.31147 -0.22780 -0.02197 -0.00648 39 3PZ 0.83386 0.35926 -0.37164 -0.08692 0.02049 40 4XX 0.00627 0.00074 0.01245 0.01154 -0.01270 41 4YY -0.00222 0.00710 -0.00347 -0.00348 0.06434 42 4ZZ -0.01158 -0.01277 -0.00899 0.00694 -0.03839 43 4XY -0.01141 0.00548 -0.00293 0.01407 -0.03950 44 4XZ 0.01290 0.00218 -0.00456 0.01250 0.00813 45 4YZ 0.01107 0.01340 -0.00644 -0.00556 0.00089 46 6 C 1S 0.03527 -0.01785 -0.00001 0.00431 -0.00793 47 2S -0.06580 0.03334 0.00002 0.04645 0.04049 48 2PX 0.04091 -0.12878 0.22848 -0.06340 -0.11410 49 2PY 0.15754 -0.00529 -0.15824 -0.09023 0.06816 50 2PZ -0.22637 0.11651 -0.00377 -0.06057 0.02189 51 3S -0.53572 0.27103 0.00015 -0.34953 -0.05074 52 3PX 0.21604 -0.40315 0.62972 0.05931 0.13477 53 3PY 0.58202 -0.09233 -0.43627 0.08621 -0.09810 54 3PZ -0.72572 0.37269 -0.01040 -0.02458 -0.00625 55 4XX -0.00630 0.00008 -0.01246 0.01153 0.01223 56 4YY 0.00067 0.00241 0.01245 0.00015 -0.00634 57 4ZZ 0.01366 -0.00655 0.00000 0.00331 -0.00903 58 4XY 0.00590 -0.00403 -0.00539 -0.01787 0.00091 59 4XZ -0.01586 -0.00539 -0.00025 -0.00590 -0.00640 60 4YZ -0.01192 0.01541 0.00043 -0.00799 -0.01430 61 7 H 1S 0.03100 0.01459 0.06910 0.03029 -0.01641 62 2S -0.00243 0.37667 0.89618 0.13241 0.33806 63 3PX -0.00133 0.00033 0.00555 0.00533 0.00615 64 3PY -0.00493 0.00084 -0.00198 0.00057 -0.02555 65 3PZ 0.00790 0.00286 -0.00475 0.00796 0.00403 66 8 H 1S -0.11605 -0.07571 -0.00001 0.01447 -0.10737 67 2S -1.41154 -0.92088 -0.00008 -0.09756 0.27746 68 3PX 0.00659 -0.00438 -0.00628 -0.00535 0.00192 69 3PY 0.00380 -0.00067 -0.00227 0.01185 -0.01520 70 3PZ -0.00354 -0.00743 -0.00370 0.00179 0.00220 71 9 H 1S 0.02595 0.02245 -0.06906 0.03028 -0.03482 72 2S 0.34449 -0.15495 -0.89600 0.13219 0.21553 73 3PX -0.00395 -0.00199 -0.00280 -0.00851 0.00343 74 3PY -0.00256 -0.00509 0.00297 -0.00443 -0.01566 75 3PZ 0.00360 0.00570 0.00637 -0.00020 0.00681 76 10 H 1S 0.12359 -0.06266 -0.00003 0.01447 0.02541 77 2S 1.50317 -0.76216 -0.00027 -0.09755 -0.06553 78 3PX -0.00608 -0.00507 0.00627 -0.00534 -0.00598 79 3PY -0.00189 0.00659 -0.00435 -0.00750 0.00248 80 3PZ 0.00537 -0.00259 -0.00011 -0.00936 -0.00328 81 11 H 1S -0.03243 0.01124 -0.06907 0.03027 0.03686 82 2S -0.03820 0.37577 -0.89614 0.13216 0.13946 83 3PX 0.00130 0.00048 -0.00555 0.00532 0.00775 84 3PY 0.00464 -0.00241 -0.00510 -0.00718 0.00800 85 3PZ -0.00826 -0.00020 0.00067 0.00349 0.00705 86 12 H 1S -0.02814 0.01956 0.06911 0.03030 -0.02476 87 2S -0.32494 -0.19043 0.89624 0.13236 -0.27050 88 3PX 0.00414 -0.00157 0.00281 -0.00851 -0.00741 89 3PY 0.00209 -0.00216 0.00700 0.00241 -0.01247 90 3PZ -0.00478 0.00678 -0.00062 0.00373 -0.01682 91 13 S 1S 0.00000 0.00000 -0.00001 0.02380 0.00000 92 2S 0.00000 0.00000 0.00003 -0.04046 0.00000 93 2PX 0.00218 -0.03918 0.00000 -0.08122 -0.17405 94 2PY 0.03538 0.00847 0.00000 -0.12249 0.17731 95 2PZ 0.02122 -0.01008 -0.00001 0.21257 0.03566 96 3S -0.00001 0.00001 -0.00021 0.51237 -0.00002 97 3PX -0.00685 0.12322 -0.00002 0.33415 0.75588 98 3PY -0.11128 -0.02664 -0.00001 0.50393 -0.77001 99 3PZ -0.06674 0.03172 0.00005 -0.87450 -0.15488 100 4S 0.00002 0.00000 0.00007 -0.35701 0.00002 101 4PX -0.02015 0.36754 0.00008 -0.44118 -1.18377 102 4PY -0.33212 -0.07915 0.00021 -0.66526 1.20584 103 4PZ -0.19910 0.09474 -0.00026 1.15447 0.24258 104 5XX -0.00213 0.03891 -0.00004 0.06156 -0.10122 105 5YY 0.01235 -0.04210 -0.00002 0.03601 0.13680 106 5ZZ -0.01022 0.00320 0.00004 -0.05571 -0.03558 107 5XY 0.07445 -0.02305 0.00002 -0.03491 -0.05002 108 5XZ 0.03957 0.04910 -0.00004 0.06058 0.05935 109 5YZ -0.00423 -0.04647 -0.00006 0.09137 -0.06337 36 37 38 39 40 V V V V V Eigenvalues -- 0.17623 0.23366 0.23367 0.25277 0.37257 1 1 C 1S 0.02392 0.00427 -0.01558 -0.00613 -0.00222 2 2S -0.12218 0.00194 -0.00711 -0.00868 0.11369 3 2PX 0.03213 0.04522 -0.16526 -0.23278 0.51181 4 2PY 0.11532 0.36832 0.27810 0.12416 0.06068 5 2PZ -0.00054 0.31665 -0.22045 -0.21569 -0.10530 6 3S 0.15305 -0.07750 0.28260 0.02224 -0.58353 7 3PX -0.01671 -0.07610 0.27786 0.08174 -1.35093 8 3PY -0.10702 -0.46808 -0.26107 -0.20739 -0.10897 9 3PZ -0.06464 -0.34794 0.13510 0.36001 0.18901 10 4XX 0.05511 0.00653 -0.02382 -0.03459 0.03034 11 4YY -0.02324 0.02228 0.01451 0.01498 -0.00280 12 4ZZ -0.02240 -0.02164 -0.01687 -0.00813 -0.00766 13 4XY 0.00730 -0.04073 -0.02341 -0.02816 -0.00536 14 4XZ 0.00064 -0.03067 0.01285 0.04886 0.00930 15 4YZ 0.00899 -0.02123 0.01347 0.02308 0.00486 16 2 H 1S -0.04139 0.20622 0.12551 0.12018 -0.06710 17 2S 0.04393 -0.08779 -0.19285 -0.13839 -0.19263 18 3PX -0.00198 0.00163 0.00989 0.00472 -0.00208 19 3PY -0.00503 -0.01471 -0.01707 -0.00917 0.00159 20 3PZ 0.00503 -0.00207 -0.00060 0.00328 0.00190 21 3 H 1S 0.00485 -0.24131 0.00294 0.12032 -0.06706 22 2S 0.35133 0.17387 -0.12103 -0.13848 -0.19263 23 3PX -0.02778 -0.00645 0.00766 0.00472 -0.00208 24 3PY -0.00153 -0.01250 0.00314 0.00176 -0.00244 25 3PZ 0.00190 -0.01744 0.00649 0.00959 -0.00042 26 4 H 1S -0.07665 0.03077 -0.11261 -0.21913 -0.17749 27 2S 0.19805 -0.03311 0.12041 -0.15998 -0.24927 28 3PX -0.01059 0.00098 -0.00355 0.02020 0.00717 29 3PY 0.00267 -0.00492 -0.00842 -0.00431 -0.00480 30 3PZ 0.00480 -0.00700 0.01034 0.00747 0.00834 31 5 C 1S 0.01019 -0.01563 0.00409 -0.00612 -0.00222 32 2S -0.05204 -0.00712 0.00187 -0.00870 0.11370 33 2PX 0.11356 0.30945 0.33953 0.19326 -0.12580 34 2PY 0.05635 -0.05510 0.16662 -0.17056 0.50193 35 2PZ 0.04202 -0.23222 0.30908 -0.22267 -0.09448 36 3S 0.06514 0.28346 -0.07422 0.02220 -0.58358 37 3PX -0.13157 -0.33425 -0.42288 -0.21461 0.37797 38 3PY -0.05520 0.16838 -0.22883 -0.00239 -1.30546 39 3PZ -0.08064 0.14947 -0.34057 0.36485 0.15975 40 4XX -0.01310 0.02294 0.04342 0.02508 0.00442 41 4YY 0.02346 -0.03274 -0.01415 -0.04596 0.02287 42 4ZZ -0.00632 -0.01647 -0.02238 -0.00685 -0.00741 43 4XY -0.00774 -0.00246 -0.02531 -0.00113 -0.01641 44 4XZ 0.00457 0.00710 -0.01113 0.00348 0.00069 45 4YZ 0.00583 0.01696 -0.03532 0.05319 0.01134 46 6 C 1S -0.03411 0.01136 0.01149 -0.00612 -0.00222 47 2S 0.17424 0.00519 0.00523 -0.00869 0.11369 48 2PX 0.00443 -0.43933 0.13423 0.19326 -0.12576 49 2PY -0.04995 -0.01755 -0.41841 0.27828 -0.16994 50 2PZ 0.08605 0.05354 0.04448 0.03592 -0.48166 51 3S -0.21833 -0.20609 -0.20841 0.02223 -0.58352 52 3PX -0.04191 0.50316 -0.19348 -0.21472 0.37778 53 3PY 0.00793 -0.02474 0.46112 -0.31450 0.51642 54 3PZ -0.01628 0.04714 0.05940 0.18501 1.20960 55 4XX 0.01356 -0.04186 0.02568 0.02507 0.00441 56 4YY 0.01147 0.03060 -0.03633 0.02330 0.00874 57 4ZZ -0.03854 0.03034 0.02996 -0.07611 0.00673 58 4XY -0.01273 -0.00715 0.02170 -0.00245 0.00763 59 4XZ -0.03875 -0.01323 0.01115 0.00276 0.01455 60 4YZ -0.05299 0.00659 -0.01169 0.00683 0.02080 61 7 H 1S -0.03805 0.12322 0.20752 0.12027 -0.06706 62 2S -0.11715 -0.19184 -0.09005 -0.13840 -0.19264 63 3PX -0.00736 -0.01931 -0.01461 -0.01017 0.00226 64 3PY 0.00842 0.00328 -0.00358 0.00113 -0.00141 65 3PZ 0.00366 -0.00008 -0.00179 0.00354 0.00183 66 8 H 1S -0.03265 -0.11300 0.02964 -0.21909 -0.17749 67 2S 0.08441 0.12077 -0.03156 -0.16000 -0.24927 68 3PX 0.00612 -0.00633 -0.00518 -0.01097 -0.00683 69 3PY -0.00261 -0.00643 -0.00080 0.01727 0.00488 70 3PZ 0.00394 0.01047 -0.00678 0.00800 0.00857 71 9 H 1S 0.02248 0.00565 -0.24135 0.12018 -0.06710 72 2S 0.28554 -0.12317 0.17248 -0.13833 -0.19264 73 3PX 0.00766 0.00050 -0.00983 0.00020 -0.00156 74 3PY -0.02190 0.00830 -0.01007 0.00488 -0.00280 75 3PZ -0.00191 0.00681 -0.01730 0.00966 -0.00043 76 10 H 1S 0.10931 0.08213 0.08303 -0.21911 -0.17748 77 2S -0.28251 -0.08775 -0.08883 -0.16000 -0.24927 78 3PX -0.00232 0.00809 -0.00123 -0.01097 -0.00682 79 3PY -0.00556 0.00182 0.00835 -0.01558 -0.00987 80 3PZ -0.01450 -0.00792 -0.00786 -0.01093 0.00007 81 11 H 1S 0.01893 -0.21180 0.11581 0.12025 -0.06710 82 2S -0.32940 0.21089 0.02048 -0.13838 -0.19262 83 3PX -0.00564 0.02405 -0.00272 -0.01017 0.00227 84 3PY -0.00881 -0.00035 0.00369 -0.00362 -0.00087 85 3PZ -0.02371 0.00136 0.00336 0.00079 0.00214 86 12 H 1S 0.03321 0.11812 -0.21048 0.12023 -0.06705 87 2S -0.23416 0.01784 0.21115 -0.13844 -0.19263 88 3PX -0.00393 0.00457 -0.00870 0.00020 -0.00156 89 3PY -0.00280 -0.00157 0.02235 -0.01081 0.00178 90 3PZ -0.01813 0.00321 0.00194 0.00062 0.00220 91 13 S 1S 0.00000 -0.00001 0.00000 -0.01758 -0.02818 92 2S 0.00000 -0.00001 0.00000 -0.03537 -0.01097 93 2PX 0.16275 0.00983 -0.03586 -0.02724 -0.01427 94 2PY 0.13196 -0.03436 -0.00304 -0.04106 -0.02153 95 2PZ 0.13823 -0.01602 -0.01546 0.07127 0.03736 96 3S 0.00002 -0.00017 0.00009 -0.55082 -0.82344 97 3PX -0.70676 -0.04452 0.16245 0.12262 0.03385 98 3PY -0.57307 0.15562 0.01377 0.18485 0.05109 99 3PZ -0.60029 0.07257 0.07003 -0.32088 -0.08862 100 4S 0.00004 0.00039 -0.00016 1.02904 3.63750 101 4PX 1.10684 -0.04914 0.17912 -0.11472 -0.36596 102 4PY 0.89743 0.17156 0.01526 -0.17302 -0.55219 103 4PZ 0.94007 0.08030 0.07717 0.30032 0.95814 104 5XX 0.09466 0.03249 -0.11885 -0.18016 -0.02753 105 5YY 0.04912 -0.00733 0.13645 -0.11312 -0.00639 106 5ZZ -0.14379 -0.02521 -0.01758 0.12709 0.06931 107 5XY 0.02297 0.19712 0.13995 0.09141 0.02881 108 5XZ -0.06921 0.16422 -0.10425 -0.15868 -0.05002 109 5YZ -0.05923 -0.05655 0.13302 -0.23932 -0.07543 41 42 43 44 45 V V V V V Eigenvalues -- 0.39628 0.39629 0.45583 0.48794 0.48795 1 1 C 1S 0.00177 0.01466 0.01936 0.01038 0.02213 2 2S -0.01288 -0.10656 0.01471 0.03739 0.07967 3 2PX -0.06798 -0.56306 -0.11535 -0.00321 -0.00704 4 2PY 0.02912 -0.12701 -0.17387 -0.21567 0.35975 5 2PZ 0.05085 0.20791 0.30115 -0.35432 -0.28229 6 3S 0.02451 0.20271 -1.07981 -0.26451 -0.56390 7 3PX 0.17690 1.46555 -1.01305 0.08262 0.17646 8 3PY -0.10409 0.31032 0.51235 0.64292 -0.95929 9 3PZ -0.14212 -0.49886 -0.88791 0.95552 0.69227 10 4XX -0.01011 -0.08372 -0.03480 -0.01834 -0.03912 11 4YY 0.00374 0.01754 -0.00930 -0.01512 0.07853 12 4ZZ 0.00247 0.03395 0.01408 0.05005 -0.00404 13 4XY 0.00821 -0.00183 -0.02323 -0.03980 0.01379 14 4XZ 0.00497 0.00084 0.04028 -0.01864 0.01718 15 4YZ -0.00302 -0.01583 -0.02329 0.04841 0.02916 16 2 H 1S -0.00244 0.16539 -0.09288 0.00518 0.33059 17 2S -0.04670 0.28475 -0.44493 -0.25424 0.36811 18 3PX 0.01721 -0.00108 -0.00123 -0.00737 0.02560 19 3PY 0.00258 0.00768 0.00799 0.01957 -0.00618 20 3PZ -0.00423 -0.00482 -0.01889 0.03022 0.01289 21 3 H 1S 0.04165 0.16011 -0.09279 0.25090 0.21527 22 2S 0.11305 0.26551 -0.44468 0.44568 0.03978 23 3PX -0.01698 0.00306 -0.00122 0.02440 0.01070 24 3PY -0.00221 0.00088 0.01236 0.01678 -0.03280 25 3PZ 0.00205 -0.00984 -0.01635 0.01024 0.00617 26 4 H 1S 0.03569 0.29512 0.04209 -0.01307 -0.02775 27 2S 0.04126 0.34133 0.15172 -0.14189 -0.30196 28 3PX 0.00226 0.01872 0.04196 -0.00276 -0.00587 29 3PY -0.00137 0.00442 0.01227 0.01763 -0.03453 30 3PZ -0.00196 -0.00713 -0.02126 0.03352 0.02984 31 5 C 1S 0.01181 -0.00886 0.01937 0.01397 -0.02005 32 2S -0.08586 0.06446 0.01473 0.05029 -0.07219 33 2PX 0.09712 -0.02044 -0.11481 -0.14971 -0.36325 34 2PY -0.45256 0.35858 -0.17380 -0.05146 -0.13538 35 2PZ 0.17602 -0.10120 0.30131 -0.39423 0.22493 36 3S 0.16330 -0.12278 -1.07996 -0.35584 0.51091 37 3PX -0.28425 0.04642 0.81490 0.42671 1.03090 38 3PY 1.16548 -0.93510 -0.75360 0.25421 0.23025 39 3PZ -0.43381 0.22719 -0.91919 1.05282 -0.54192 40 4XX 0.00197 -0.00580 -0.00062 0.01880 -0.05448 41 4YY -0.05463 0.04708 -0.04569 -0.04300 0.01018 42 4ZZ 0.02669 -0.02179 0.01630 0.04654 0.01225 43 4XY 0.03493 -0.01740 -0.00650 -0.01973 -0.05964 44 4XZ -0.01287 0.00648 -0.03570 0.05520 -0.01132 45 4YZ -0.00326 0.00757 0.02856 0.00290 -0.02469 46 6 C 1S -0.01357 -0.00580 0.01936 -0.02435 -0.00207 47 2S 0.09874 0.04213 0.01470 -0.08767 -0.00745 48 2PX -0.09898 0.00327 -0.11512 -0.18369 -0.34715 49 2PY -0.09454 -0.07197 -0.17339 -0.33193 0.20133 50 2PZ -0.55197 -0.23632 0.30156 0.27467 0.02887 51 3S -0.18802 -0.08010 -1.07980 0.62062 0.05261 52 3PX 0.28663 -0.02264 0.81535 0.52018 0.98684 53 3PY 0.26820 0.21507 1.17294 0.93509 -0.57293 54 3PZ 1.41051 0.60439 0.19091 -0.55911 -0.06304 55 4XX -0.00330 -0.00518 -0.00061 -0.05390 -0.02042 56 4YY -0.00339 0.00209 0.02216 -0.02202 0.01576 57 4ZZ 0.03656 0.01584 -0.05157 0.03699 0.00133 58 4XY 0.00693 0.00154 0.03417 0.05473 -0.00372 59 4XZ 0.03997 0.00904 -0.01227 0.00666 0.06375 60 4YZ 0.05025 0.02708 -0.01685 0.01756 -0.04190 61 7 H 1S 0.11783 -0.11613 -0.09274 0.06101 -0.32492 62 2S 0.17337 -0.23072 -0.44470 -0.18829 -0.40591 63 3PX 0.00279 -0.00786 0.00745 0.01885 0.01796 64 3PY 0.01310 0.01111 0.00196 0.00318 -0.02135 65 3PZ -0.00626 0.00066 -0.01903 0.03158 -0.00837 66 8 H 1S 0.23774 -0.17847 0.04210 -0.01747 0.02523 67 2S 0.27498 -0.20642 0.15172 -0.19055 0.27397 68 3PX -0.00337 0.00028 -0.00380 0.01298 0.03223 69 3PY 0.01500 -0.01207 0.04391 0.00000 0.01842 70 3PZ -0.00620 0.00333 -0.02049 0.03778 -0.02422 71 9 H 1S 0.14443 -0.08057 -0.09281 0.28372 -0.16974 72 2S 0.26994 -0.10197 -0.44490 0.44599 0.03607 73 3PX 0.00238 0.00318 0.01160 0.00145 0.03507 74 3PY -0.00915 -0.01435 0.00346 0.02789 0.00645 75 3PZ -0.00588 0.00800 -0.01659 0.01153 -0.00507 76 10 H 1S -0.27341 -0.11667 0.04214 0.03057 0.00259 77 2S -0.31623 -0.13495 0.15180 0.33245 0.02821 78 3PX 0.00333 -0.00053 -0.00377 0.01649 0.03058 79 3PY 0.00285 0.00257 -0.00430 0.02992 -0.01766 80 3PZ 0.01851 0.00793 -0.04827 -0.03369 -0.00335 81 11 H 1S -0.14201 -0.08481 -0.09280 -0.28884 -0.16080 82 2S -0.22329 -0.18283 -0.44480 -0.19163 -0.40430 83 3PX -0.00459 -0.00697 0.00747 0.00176 0.02595 84 3PY -0.00034 -0.00622 0.01549 0.03228 -0.01078 85 3PZ 0.01185 -0.01246 -0.01125 0.00261 0.01920 86 12 H 1S -0.15947 -0.04399 -0.09281 -0.31188 0.10962 87 2S -0.28651 -0.03483 -0.44475 -0.25729 0.36596 88 3PX -0.00157 0.00366 0.01161 0.02604 0.02353 89 3PY -0.00934 0.00258 0.01260 0.01621 -0.01771 90 3PZ -0.00091 0.01714 -0.01130 0.00549 -0.01930 91 13 S 1S 0.00000 0.00000 -0.04992 0.00001 0.00000 92 2S -0.00001 0.00000 -0.12884 0.00001 -0.00001 93 2PX 0.01260 0.10444 -0.01568 0.01275 0.02723 94 2PY 0.09323 -0.02876 -0.02363 0.02275 -0.01614 95 2PZ 0.05854 0.02332 0.04101 0.01798 0.00110 96 3S -0.00011 -0.00007 -1.72297 0.00018 -0.00012 97 3PX -0.04238 -0.35134 0.10168 -0.04438 -0.09479 98 3PY -0.31364 0.09677 0.15334 -0.07921 0.05617 99 3PZ -0.19696 -0.07845 -0.26610 -0.06256 -0.00385 100 4S 0.00032 0.00027 5.16059 -0.00052 0.00036 101 4PX 0.18674 1.54695 -0.83995 -0.25720 -0.54736 102 4PY 1.38093 -0.42622 -1.26736 -0.45675 0.32509 103 4PZ 0.86733 0.34536 2.19888 -0.36175 -0.02144 104 5XX -0.02735 -0.22637 -0.12594 -0.08940 -0.19057 105 5YY -0.19216 0.13610 -0.11284 0.04939 0.18185 106 5ZZ 0.21949 0.09027 -0.06572 0.04003 0.00870 107 5XY 0.02702 -0.08472 0.01794 0.27088 -0.05194 108 5XZ 0.03787 0.13667 -0.03110 0.08943 -0.17224 109 5YZ 0.13717 -0.02033 -0.04695 0.08765 0.13565 46 47 48 49 50 V V V V V Eigenvalues -- 0.56375 0.58558 0.59317 0.59319 0.65036 1 1 C 1S -0.01814 -0.00005 0.00210 0.00009 -0.00448 2 2S -0.12025 -0.00013 -0.02582 -0.00116 -0.17602 3 2PX -0.20503 -0.00030 -0.09305 -0.00424 0.26296 4 2PY 0.12012 -0.33032 0.11935 -0.08054 -0.19915 5 2PZ -0.20635 -0.19074 -0.19879 -0.05842 0.26113 6 3S 0.24314 0.00078 -0.07060 -0.00310 0.55605 7 3PX -0.02647 0.00028 0.11403 0.00526 -0.41980 8 3PY -0.27846 1.00583 -0.46913 0.25112 0.40928 9 3PZ 0.47741 0.58068 0.78723 0.19191 -0.57187 10 4XX 0.01053 0.00006 -0.01584 -0.00069 -0.04517 11 4YY -0.03260 -0.07476 0.04035 -0.02869 0.07093 12 4ZZ -0.03735 0.07461 -0.02938 0.02916 -0.03719 13 4XY 0.04170 0.01319 0.04603 -0.09094 -0.04910 14 4XZ -0.07230 0.00746 -0.07026 -0.05678 0.07230 15 4YZ 0.00441 0.04989 0.06602 0.02328 0.08293 16 2 H 1S -0.24599 -0.30580 0.09281 0.04277 0.26959 17 2S 0.19959 -0.23012 0.21252 -0.27542 -0.78223 18 3PX 0.00739 -0.00727 0.01097 -0.00567 -0.00728 19 3PY -0.02903 0.01811 -0.00579 0.00468 0.03886 20 3PZ 0.01447 0.02779 0.05427 0.01665 0.01450 21 3 H 1S -0.24696 0.30475 0.09651 -0.03450 0.19505 22 2S 0.19801 0.23108 0.18772 0.29351 -0.62734 23 3PX 0.00733 0.00726 0.01043 0.00662 -0.00262 24 3PY 0.00188 0.03318 -0.04534 0.01279 -0.03115 25 3PZ 0.03232 0.00185 0.03248 -0.00140 -0.01722 26 4 H 1S -0.11348 -0.00014 -0.23979 -0.01060 -0.29468 27 2S -0.44308 -0.00055 -0.35914 -0.01602 0.61919 28 3PX -0.01414 -0.00002 -0.00858 -0.00040 0.02964 29 3PY -0.00249 0.05064 -0.00620 0.02923 0.01109 30 3PZ 0.00411 0.02918 0.00778 0.01736 -0.02534 31 5 C 1S -0.01814 -0.00005 -0.00097 -0.00187 0.00259 32 2S -0.12024 -0.00019 0.01190 0.02292 0.10223 33 2PX 0.17815 0.31409 0.00942 -0.15844 0.44404 34 2PY -0.14687 0.11310 0.04602 0.02485 0.00363 35 2PZ -0.21382 0.18451 0.13714 0.15996 0.01187 36 3S 0.24319 0.00072 0.03265 0.06269 -0.32283 37 3PX -0.23558 -0.95613 -0.02153 0.51759 -0.76748 38 3PY -0.12876 -0.34539 -0.05180 0.10204 -0.02992 39 3PZ 0.48375 -0.56170 -0.50601 -0.64429 0.06517 40 4XX -0.05007 0.07096 -0.03024 0.00246 -0.14251 41 4YY 0.03074 0.00256 0.04200 -0.03997 0.05101 42 4ZZ -0.04009 -0.07364 -0.00951 0.04182 0.09813 43 4XY 0.01284 0.01883 0.05064 -0.08262 0.00016 44 4XZ 0.03031 -0.04752 -0.07314 -0.06126 0.01535 45 4YZ -0.06514 -0.02390 0.05846 0.02012 -0.01417 46 6 C 1S -0.01814 -0.00005 -0.00114 0.00178 0.00188 47 2S -0.12024 -0.00017 0.01390 -0.02177 0.07396 48 2PX 0.17979 -0.31344 -0.00531 0.15861 0.44041 49 2PY 0.25749 0.21760 -0.15433 0.13754 -0.09141 50 2PZ 0.01985 0.00539 0.03400 -0.05591 0.00008 51 3S 0.24319 0.00079 0.03800 -0.05962 -0.23355 52 3PX -0.24019 0.95472 0.02646 -0.51767 -0.75031 53 3PY -0.35072 -0.66224 0.50587 -0.46262 0.10526 54 3PZ 0.35402 -0.01571 -0.24440 0.39131 0.04562 55 4XX -0.04987 -0.07115 -0.02993 -0.00509 -0.14158 56 4YY -0.07143 0.07205 0.05055 -0.03200 0.09342 57 4ZZ 0.06189 -0.00101 -0.01800 0.03299 0.05298 58 4XY -0.03255 -0.03185 0.04605 -0.09072 -0.02653 59 4XZ 0.00391 0.04026 -0.07644 -0.04777 0.01263 60 4YZ 0.00322 -0.02635 0.05187 0.03576 -0.02636 61 7 H 1S -0.24705 0.30489 -0.07803 -0.06580 -0.46461 62 2S 0.19804 0.23148 0.16056 -0.30900 1.09316 63 3PX -0.02930 -0.02027 -0.00277 0.01013 -0.06147 64 3PY -0.00356 0.00083 0.00045 -0.00833 0.00177 65 3PZ 0.01520 -0.02723 -0.03790 -0.04263 0.00894 66 8 H 1S -0.11351 -0.00055 0.11073 0.21291 0.17096 67 2S -0.44308 -0.00118 0.16569 0.31909 -0.35912 68 3PX 0.00292 -0.04805 -0.02420 0.01405 0.02116 69 3PY -0.01411 -0.01743 -0.00443 0.01344 -0.01107 70 3PZ 0.00393 -0.02837 -0.01853 0.00010 0.02666 71 9 H 1S -0.24598 -0.30573 -0.00941 -0.10233 0.19487 72 2S 0.19956 -0.22978 -0.34507 -0.04679 -0.27517 73 3PX 0.00004 -0.02856 0.01039 0.04515 0.01924 74 3PY 0.00712 -0.01846 -0.00690 0.01060 -0.01104 75 3PZ 0.03249 -0.00132 -0.01275 -0.03092 -0.02845 76 10 H 1S -0.11352 -0.00033 0.12906 -0.20236 0.12357 77 2S -0.44304 -0.00057 0.19334 -0.30305 -0.25975 78 3PX 0.00275 0.04811 -0.02276 -0.01618 0.02396 79 3PY 0.00380 -0.03328 0.01751 0.00844 -0.01868 80 3PZ 0.01418 -0.00080 -0.00650 0.01102 0.01646 81 11 H 1S -0.24604 -0.30575 -0.08402 0.05882 -0.46449 82 2S 0.19950 -0.23057 0.13193 0.32171 1.05750 83 3PX -0.02943 0.02015 -0.00180 -0.01033 -0.06061 84 3PY -0.01128 -0.02325 0.03604 -0.03799 -0.01351 85 3PZ 0.01063 0.01448 -0.02055 0.01238 0.00363 86 12 H 1S -0.24702 0.30474 -0.01785 0.10102 0.26960 87 2S 0.19804 0.23163 -0.34768 0.01587 -0.46593 88 3PX -0.00007 0.02854 0.01441 -0.04407 0.01499 89 3PY -0.03159 -0.01056 0.01633 -0.02006 0.03950 90 3PZ 0.01021 -0.01523 -0.00265 0.02455 -0.00465 91 13 S 1S -0.01768 -0.00002 0.00000 0.00000 0.00000 92 2S 0.00545 0.00007 0.00000 0.00000 0.00000 93 2PX -0.00634 -0.00001 0.00440 0.00021 -0.01623 94 2PY -0.00958 -0.00001 -0.00054 -0.00406 0.00406 95 2PZ 0.01663 0.00003 0.00137 -0.00226 -0.00387 96 3S -0.47180 -0.00027 -0.00002 -0.00006 0.00001 97 3PX 0.04149 0.00003 0.00997 0.00039 0.08668 98 3PY 0.06260 0.00008 -0.00130 -0.00912 -0.02166 99 3PZ -0.10867 -0.00014 0.00305 -0.00511 0.02065 100 4S 0.67083 -0.00086 0.00006 0.00015 0.00001 101 4PX -0.02841 0.00040 -0.19294 -0.00821 -0.10724 102 4PY -0.04282 0.00034 0.02443 0.17734 0.02678 103 4PZ 0.07439 -0.00081 -0.05959 0.09912 -0.02552 104 5XX 0.22396 0.00043 0.16190 0.00721 -0.26446 105 5YY 0.09637 0.00030 -0.31645 0.27233 0.19323 106 5ZZ -0.36123 -0.00069 0.15455 -0.27955 0.07123 107 5XY -0.17416 -0.00065 -0.36138 0.64771 -0.02430 108 5XZ 0.30215 0.00000 0.55850 0.40770 0.00299 109 5YZ 0.45596 0.00154 -0.43497 -0.21115 0.08573 51 52 53 54 55 V V V V V Eigenvalues -- 0.65036 0.65538 0.66934 0.71074 0.71075 1 1 C 1S 0.00041 0.01670 0.00000 -0.00637 0.01237 2 2S 0.01631 -0.22979 -0.00006 -0.12885 0.24957 3 2PX -0.02445 0.03685 -0.00004 0.22910 -0.44441 4 2PY -0.37806 0.17574 -0.44200 0.19490 -0.08030 5 2PZ -0.25277 -0.30470 -0.25519 -0.05738 0.28362 6 3S -0.05154 0.21087 0.00006 0.58228 -1.12880 7 3PX 0.03903 -0.26526 -0.00002 -0.27494 0.53327 8 3PY 0.61061 -0.19980 1.01874 -0.47452 0.05315 9 3PZ 0.42683 0.34639 0.58804 0.00583 -0.51271 10 4XX 0.00420 -0.04916 0.00001 -0.05446 0.10561 11 4YY 0.09535 -0.03717 0.07278 -0.00955 0.00838 12 4ZZ -0.09850 0.08010 -0.07280 0.05037 -0.08755 13 4XY -0.05575 0.00731 -0.09762 0.02111 -0.01701 14 4XZ -0.04146 -0.01256 -0.05631 -0.01403 0.04113 15 4YZ -0.07582 -0.11687 -0.04874 -0.04867 0.10142 16 2 H 1S 0.38075 -0.10795 0.34095 -0.02044 0.04553 17 2S -0.76945 0.11525 -1.06415 0.15934 0.16892 18 3PX -0.02471 0.01034 -0.02745 0.01013 -0.00027 19 3PY 0.04181 -0.00405 0.04523 -0.00500 -0.01334 20 3PZ -0.02229 -0.03776 -0.00364 -0.02205 0.02335 21 3 H 1S -0.42391 -0.10759 -0.34125 -0.02493 0.04319 22 2S 0.90016 0.11473 1.06476 -0.23093 -0.03192 23 3PX 0.02562 0.01031 0.02744 -0.00566 -0.00840 24 3PY 0.00753 0.03472 0.01957 -0.00155 -0.02544 25 3PZ 0.05140 -0.01543 0.04098 -0.01506 0.01896 26 4 H 1S 0.02726 0.54229 0.00022 0.28105 -0.54570 27 2S -0.05726 -0.91454 -0.00065 -0.66551 1.29224 28 3PX -0.00275 -0.00925 0.00001 0.00404 -0.00783 29 3PY -0.02985 -0.03116 -0.01459 -0.01685 0.02814 30 3PZ -0.01429 0.05407 -0.00837 0.02491 -0.05101 31 5 C 1S 0.00367 0.01671 0.00000 -0.00750 -0.01169 32 2S 0.14434 -0.22972 -0.00010 -0.15203 -0.23656 33 2PX -0.02128 0.14431 0.41977 0.09158 -0.09704 34 2PY -0.22937 0.10106 0.15188 0.32522 0.41945 35 2PZ -0.36603 -0.30669 0.24747 -0.08184 -0.26807 36 3S -0.45581 0.21064 0.00020 0.68673 1.06879 37 3PX -0.02346 -0.08541 -0.96736 -0.33127 0.18246 38 3PY 0.34136 -0.32388 -0.35004 -0.47268 -0.48296 39 3PZ 0.71832 0.34360 -0.57042 0.05630 0.49819 40 4XX 0.00809 -0.04686 -0.11843 -0.03184 -0.03046 41 4YY 0.03715 -0.04205 0.04483 -0.04356 -0.07798 42 4ZZ -0.03586 0.08269 0.07360 0.05933 0.08341 43 4XY -0.01171 0.01036 0.04682 0.03739 0.04590 44 4XZ -0.07761 -0.10144 0.03157 -0.04521 -0.07241 45 4YZ -0.11464 -0.05551 0.06822 -0.04009 -0.07496 46 6 C 1S -0.00408 0.01670 0.00000 0.01389 -0.00066 47 2S -0.16058 -0.22977 -0.00003 0.28050 -0.01356 48 2PX -0.06092 0.14464 -0.41938 0.02549 -0.13078 49 2PY -0.42214 0.21435 0.29075 0.03620 0.08791 50 2PZ -0.01510 -0.24123 0.00687 0.59207 -0.02630 51 3S 0.50730 0.21082 0.00000 -1.26832 0.06103 52 3PX 0.16460 -0.08591 0.96668 0.04431 0.37539 53 3PY 0.78654 -0.13439 -0.67000 0.04414 -0.26344 54 3PZ -0.07461 0.45252 -0.01578 -0.79718 0.03211 55 4XX 0.01824 -0.04695 0.11834 0.04326 0.00822 56 4YY 0.08801 0.00973 -0.11766 0.00906 -0.01058 57 4ZZ -0.11666 0.03099 -0.00069 -0.02262 0.00093 58 4XY -0.06934 0.08251 0.05081 -0.04413 0.00644 59 4XZ 0.02702 -0.05992 0.02467 0.09389 0.00065 60 4YZ 0.02564 -0.09002 -0.01955 0.13761 -0.01038 61 7 H 1S 0.04299 -0.10757 -0.34126 -0.02471 -0.04347 62 2S 0.09324 0.11474 1.06475 0.14265 -0.18341 63 3PX 0.00097 -0.00829 -0.05193 -0.00759 0.01264 64 3PY -0.01027 0.00882 0.00967 0.00853 0.00453 65 3PZ -0.02568 -0.03747 0.00497 -0.02390 -0.02135 66 8 H 1S 0.24148 0.54230 0.00023 0.33227 0.51644 67 2S -0.50742 -0.91454 -0.00064 -0.78690 -1.22300 68 3PX -0.01726 -0.02467 0.01382 -0.01923 -0.02617 69 3PY -0.03270 -0.02050 0.00501 -0.00290 -0.00312 70 3PZ 0.00985 0.05432 0.00820 0.03012 0.04901 71 9 H 1S -0.42378 -0.10806 0.34104 -0.02942 -0.04026 72 2S 1.06212 0.11553 -1.06430 -0.22546 0.05319 73 3PX 0.02124 0.02849 -0.00955 0.00217 0.02029 74 3PY 0.02679 0.02215 -0.03192 -0.00392 0.01758 75 3PZ 0.04646 -0.01572 -0.04127 -0.01687 -0.01768 76 10 H 1S -0.26897 0.54222 0.00022 -0.61328 0.02943 77 2S 0.56502 -0.91444 -0.00069 1.45228 -0.06976 78 3PX 0.01309 -0.02466 -0.01385 0.03247 0.00045 79 3PY -0.00452 -0.03673 0.00955 0.04751 -0.00368 80 3PZ -0.03689 0.04496 0.00025 -0.03241 0.00152 81 11 H 1S 0.04319 -0.10806 0.34091 0.05006 -0.00511 82 2S -0.29283 0.11551 -1.06405 0.06585 -0.22245 83 3PX 0.01035 -0.00830 0.05190 -0.00586 0.01351 84 3PY -0.02535 0.02795 0.00916 -0.02271 -0.00395 85 3PZ 0.00340 -0.02643 0.00589 0.02315 0.00729 86 12 H 1S 0.38083 -0.10745 -0.34124 0.04980 0.00052 87 2S -0.99328 0.11444 1.06480 0.08772 0.21480 88 3PX -0.02440 0.02850 0.00959 -0.01780 0.01001 89 3PY 0.04718 0.00254 -0.05173 -0.01489 -0.00974 90 3PZ 0.00075 -0.02703 -0.00692 0.02254 -0.00984 91 13 S 1S 0.00000 -0.00718 0.00000 0.00000 0.00000 92 2S 0.00000 -0.03456 0.00000 -0.00001 -0.00001 93 2PX 0.00150 -0.00711 -0.00001 0.00533 -0.01033 94 2PY 0.01457 -0.01072 -0.00001 0.00853 0.00656 95 2PZ 0.00897 0.01861 0.00002 0.00695 -0.00017 96 3S 0.00004 -0.29054 -0.00006 -0.00008 -0.00012 97 3PX -0.00802 0.04916 0.00006 -0.05305 0.10288 98 3PY -0.07782 0.07415 0.00007 -0.08502 -0.06531 99 3PZ -0.04789 -0.12870 -0.00012 -0.06925 0.00165 100 4S -0.00017 1.04415 0.00011 0.00020 0.00030 101 4PX 0.00994 -0.17602 -0.00005 0.13698 -0.26554 102 4PY 0.09637 -0.26556 0.00002 0.21942 0.16862 103 4PZ 0.05922 0.46084 0.00000 0.17882 -0.00418 104 5XX 0.02458 -0.11649 0.00007 -0.19684 0.38176 105 5YY 0.12743 -0.06824 0.00002 -0.23417 -0.36630 106 5ZZ -0.15201 0.10431 -0.00009 0.43098 -0.01549 107 5XY -0.18336 0.06568 0.00001 0.01589 0.16557 108 5XZ -0.10738 -0.11401 0.00007 0.15715 -0.19183 109 5YZ -0.10508 -0.17202 0.00016 0.22709 0.10890 56 57 58 59 60 V V V V V Eigenvalues -- 0.71718 0.71719 0.71845 0.80391 0.80392 1 1 C 1S -0.01043 0.00122 0.02616 0.04989 -0.01409 2 2S -0.15078 0.01656 -0.75859 -1.01256 0.28592 3 2PX 0.35231 -0.04031 0.12979 -0.00237 0.00069 4 2PY -0.21387 -0.25388 -0.02086 -0.00025 0.03067 5 2PZ 0.29753 -0.19480 0.03666 0.01895 0.01232 6 3S 0.79218 -0.08951 1.42415 1.82677 -0.51578 7 3PX -0.37038 0.04208 -0.44583 -0.48454 0.13681 8 3PY 0.44705 0.26795 -0.00592 -0.03165 0.02261 9 3PZ -0.69070 0.26365 0.00996 0.06305 -0.01003 10 4XX -0.05421 0.00615 -0.07666 0.00418 -0.00119 11 4YY 0.06991 0.09188 0.04541 0.00825 0.01352 12 4ZZ -0.03663 -0.09566 -0.00554 0.00194 -0.01639 13 4XY -0.03049 -0.03706 0.00284 -0.00170 -0.00610 14 4XZ 0.04215 -0.02827 -0.00487 -0.00104 -0.00348 15 4YZ 0.07602 -0.07545 0.05108 -0.00474 -0.00927 16 2 H 1S 0.33174 0.39286 0.31402 0.35437 -0.09776 17 2S -0.83810 -0.66705 -0.69687 -0.84271 0.26044 18 3PX -0.00870 -0.00071 -0.00562 -0.01910 -0.00679 19 3PY 0.04123 0.03228 0.04752 0.05282 -0.02002 20 3PZ 0.01653 -0.02511 0.02017 0.00284 0.00023 21 3 H 1S 0.23376 -0.45734 0.31488 0.35316 -0.10201 22 2S -0.66425 0.83845 -0.69815 -0.85451 0.21873 23 3PX -0.00829 0.00267 -0.00562 -0.01272 0.01577 24 3PY -0.03530 0.00244 -0.04124 -0.02979 0.00676 25 3PZ -0.01747 0.04561 -0.03110 -0.04687 0.00830 26 4 H 1S -0.24066 0.02788 0.09778 0.34108 -0.09634 27 2S 0.67134 -0.07778 -0.42489 -0.84808 0.23954 28 3PX 0.01549 -0.00179 -0.00018 -0.01684 0.00477 29 3PY 0.00939 -0.04422 -0.01546 -0.02576 0.00996 30 3PZ -0.02760 -0.02166 0.02692 0.04630 -0.01152 31 5 C 1S 0.00417 -0.00962 0.02617 -0.01275 0.05026 32 2S 0.06054 -0.14031 -0.75824 0.25863 -1.01990 33 2PX -0.12607 -0.36958 -0.06405 0.02876 0.00026 34 2PY -0.19162 0.20333 0.11295 0.01119 -0.00298 35 2PZ -0.27305 0.24003 0.03962 0.01232 0.01857 36 3S -0.31766 0.73413 1.42257 -0.46654 1.83990 37 3PX 0.07730 0.57952 0.15092 -0.02343 0.14315 38 3PY 0.17659 -0.13383 -0.41892 0.12357 -0.46896 39 3PZ 0.45420 -0.60024 0.00055 -0.00579 0.05266 40 4XX 0.07404 0.09989 0.03062 0.01509 0.00815 41 4YY 0.01408 -0.05646 -0.06010 -0.00256 0.00388 42 4ZZ -0.07973 -0.06283 -0.00726 -0.01621 0.00245 43 4XY -0.00299 0.02534 0.04809 0.00101 0.00026 44 4XZ -0.07867 0.03229 0.04924 -0.00836 -0.00401 45 4YZ -0.06822 0.04752 0.01127 -0.00638 -0.00245 46 6 C 1S 0.00625 0.00847 0.02615 -0.03715 -0.03616 47 2S 0.09043 0.12140 -0.75867 0.75398 0.73389 48 2PX -0.03868 0.38867 -0.06487 0.02440 -0.01526 49 2PY 0.39385 0.22570 -0.09144 -0.00622 0.02095 50 2PZ 0.04034 0.04759 -0.07824 -0.00913 -0.00830 51 3S -0.47495 -0.64019 1.42459 -1.36031 -1.32395 52 3PX -0.05680 -0.58228 0.15214 -0.09480 -0.10970 53 3PY -0.60182 -0.46089 0.21059 -0.14777 -0.13185 54 3PZ 0.11560 0.16386 0.36275 -0.31974 -0.31081 55 4XX 0.04946 -0.11405 0.03081 0.00860 -0.01484 56 4YY -0.09886 0.04923 -0.01215 -0.01547 0.00835 57 4ZZ 0.06195 0.08173 -0.05546 -0.00382 -0.00393 58 4XY 0.07690 0.02371 -0.06676 0.00401 -0.00638 59 4XZ -0.03467 0.01384 -0.01693 -0.00314 0.00454 60 4YZ 0.00665 -0.02908 -0.02091 0.00340 -0.00149 61 7 H 1S 0.27936 0.43164 0.31393 -0.08820 0.35688 62 2S -0.39457 -0.99585 -0.69611 0.23771 -0.84947 63 3PX 0.01635 0.04891 0.04687 -0.01482 0.05663 64 3PY 0.00881 0.00911 0.01117 -0.01338 0.00107 65 3PZ -0.02909 0.00753 0.01923 0.00045 0.00155 66 8 H 1S 0.09623 -0.22175 0.09780 -0.08711 0.34351 67 2S -0.26855 0.61852 -0.42511 0.21663 -0.85411 68 3PX -0.04024 -0.00944 -0.01380 0.00692 -0.01729 69 3PY -0.02146 0.01254 -0.00607 0.00744 -0.02579 70 3PZ -0.01216 -0.03223 0.02715 -0.01033 0.04660 71 9 H 1S -0.50585 0.09126 0.31427 -0.09251 0.35577 72 2S 0.99633 -0.39333 -0.69687 0.19573 -0.86003 73 3PX 0.01121 -0.02853 -0.03732 0.00030 -0.02451 74 3PY 0.00834 -0.01833 -0.01929 0.01642 -0.02212 75 3PZ 0.04867 -0.00316 -0.03048 0.00729 -0.04687 76 10 H 1S 0.14443 0.19416 0.09768 -0.25398 -0.24716 77 2S -0.40278 -0.54205 -0.42461 0.63152 0.61453 78 3PX -0.03706 0.01828 -0.01386 0.01495 0.01113 79 3PY 0.01582 -0.02591 -0.02041 0.01875 0.02062 80 3PZ 0.01830 0.02351 0.01883 -0.03380 -0.03284 81 11 H 1S 0.17411 -0.48322 0.31488 -0.26186 -0.25800 82 2S -0.15818 1.05843 -0.69841 0.64700 0.59956 83 3PX 0.00484 -0.05127 0.04697 -0.04226 -0.04051 84 3PY 0.02272 0.00605 -0.02226 0.00638 -0.00171 85 3PZ -0.02072 0.00903 -0.00002 0.01013 -0.00607 86 12 H 1S -0.51330 0.02674 0.31430 -0.26495 -0.25483 87 2S 1.05918 0.15507 -0.69736 0.61679 0.63061 88 3PX 0.01736 0.02517 -0.03734 0.01308 0.02071 89 3PY -0.04776 -0.00102 0.03608 -0.03941 -0.03641 90 3PZ 0.01350 -0.01777 0.00141 -0.00669 0.00925 91 13 S 1S 0.00000 -0.00001 -0.01213 0.00000 0.00000 92 2S 0.00000 -0.00004 -0.03561 0.00000 0.00000 93 2PX 0.02142 -0.00246 0.00489 -0.02295 0.00649 94 2PY -0.00129 0.01997 0.00735 -0.00213 -0.02201 95 2PZ 0.00744 0.01055 -0.01281 -0.00999 -0.01021 96 3S 0.00001 -0.00043 -0.42154 0.00001 -0.00001 97 3PX -0.14385 0.01654 -0.00801 0.19028 -0.05377 98 3PY 0.00866 -0.13412 -0.01188 0.01763 0.18254 99 3PZ -0.04997 -0.07094 0.02097 0.08283 0.08466 100 4S 0.00003 0.00098 0.97588 -0.00002 0.00004 101 4PX 0.42783 -0.04911 -0.04471 -0.59287 0.16755 102 4PY -0.02591 0.39871 -0.06811 -0.05490 -0.56878 103 4PZ 0.14852 0.21117 0.11715 -0.25807 -0.26378 104 5XX -0.25957 0.02987 0.07989 0.51607 -0.14573 105 5YY 0.10210 -0.24838 0.01248 -0.19559 0.46122 106 5ZZ 0.15747 0.21837 -0.23171 -0.32047 -0.31551 107 5XY -0.08461 0.05600 -0.09279 0.03754 -0.24813 108 5XZ 0.15886 0.00859 0.16082 -0.20854 -0.07790 109 5YZ 0.01617 0.15683 0.24243 -0.15820 -0.22704 61 62 63 64 65 V V V V V Eigenvalues -- 1.09266 1.10804 1.10805 1.21648 1.24080 1 1 C 1S 0.09834 0.07929 0.07990 0.00001 -0.00026 2 2S 1.02948 1.08365 1.09186 0.00007 0.01854 3 2PX 0.03281 0.16597 0.16717 0.00001 0.01339 4 2PY 0.04638 -0.13815 0.09569 0.09284 -0.05562 5 2PZ -0.08046 -0.03178 0.10349 0.05352 -0.00408 6 3S -3.71873 -2.76225 -2.78365 -0.00024 -0.00276 7 3PX -1.10266 -0.40419 -0.40757 -0.00008 -0.01050 8 3PY -0.09223 0.35220 -0.27436 -0.31332 0.16948 9 3PZ 0.15972 0.11639 -0.24606 -0.18068 -0.03412 10 4XX 0.08795 0.11958 0.12045 0.00005 -0.02978 11 4YY 0.01788 0.02220 0.02641 -0.17195 0.01230 12 4ZZ 0.06599 0.03749 0.03377 0.17192 0.01492 13 4XY -0.04353 -0.01512 0.00943 -0.30295 0.05181 14 4XZ 0.07553 -0.00213 0.01194 -0.17458 -0.15250 15 4YZ -0.04797 -0.01003 -0.01267 0.11486 0.08511 16 2 H 1S 0.27519 0.29871 0.29180 0.02155 0.01182 17 2S 0.25104 -0.02559 0.54411 0.16853 -0.08123 18 3PX -0.03722 0.00240 -0.05632 -0.14865 0.00839 19 3PY -0.01141 0.01980 -0.01593 -0.06560 0.01085 20 3PZ -0.01146 0.00172 -0.02642 0.06058 0.05573 21 3 H 1S 0.27522 0.28952 0.30090 -0.02150 -0.02898 22 2S 0.25100 0.54446 -0.02171 -0.16857 0.05056 23 3PX -0.03726 -0.05640 0.00200 0.14861 0.07518 24 3PY 0.01562 0.03097 -0.01122 0.01963 -0.02528 25 3PZ 0.00417 0.00066 -0.01626 -0.08712 -0.01080 26 4 H 1S 0.30067 0.27752 0.27963 0.00003 0.02797 27 2S -0.06889 0.41851 0.42193 0.00002 0.04170 28 3PX 0.10139 -0.02672 -0.02697 0.00003 -0.08208 29 3PY -0.01514 0.02909 -0.02456 0.08697 0.03519 30 3PZ 0.02632 0.01173 -0.01925 0.05016 -0.00520 31 5 C 1S 0.09832 -0.10884 0.02878 0.00000 0.00076 32 2S 1.02915 -1.48744 0.39315 -0.00011 -0.05970 33 2PX 0.02992 0.14575 0.12398 -0.08811 0.04026 34 2PY 0.04823 -0.18780 0.10840 -0.03191 -0.02846 35 2PZ -0.08047 -0.03134 0.10407 -0.05202 -0.07330 36 3S -3.71795 3.79199 -1.00260 0.00018 0.01135 37 3PX 0.30593 -0.34901 -0.34308 0.29741 -0.14996 38 3PY -1.06656 0.46096 -0.27960 0.10759 -0.02879 39 3PZ 0.13616 0.03966 -0.26706 0.17553 0.33003 40 4XX 0.04856 -0.05292 0.00606 -0.02920 0.01248 41 4YY 0.05288 -0.14304 0.04814 0.19095 -0.09113 42 4ZZ 0.07033 -0.05011 0.01084 -0.16176 0.08663 43 4XY -0.05700 0.05607 -0.00001 0.29863 -0.27169 44 4XZ -0.07190 0.01647 -0.00955 -0.16821 -0.33592 45 4YZ 0.05484 -0.00158 0.00938 0.12263 0.33634 46 6 C 1S 0.09839 0.02950 -0.10859 0.00001 -0.00050 47 2S 1.03007 0.40320 -1.48412 0.00001 0.04118 48 2PX 0.03005 0.12282 0.14665 0.08812 -0.00143 49 2PY 0.04522 -0.14542 0.12022 -0.06101 -0.07123 50 2PZ -0.08217 -0.04247 0.14648 -0.00147 0.00783 51 3S -3.72027 -1.02757 3.78297 -0.00013 -0.00868 52 3PX 0.30527 -0.34035 -0.35142 -0.29736 0.03514 53 3PY 0.41769 0.37343 -0.26235 0.20598 0.23206 54 3PZ 0.99130 0.10957 -0.37782 0.00501 -0.12894 55 4XX 0.04861 0.00645 -0.05285 0.02902 -0.00080 56 4YY 0.10718 0.02760 -0.07443 -0.01909 -0.20985 57 4ZZ 0.01614 0.03265 -0.11823 -0.00991 0.20522 58 4XY 0.09082 0.00826 -0.04234 0.00438 -0.28769 59 4XZ 0.01326 -0.00455 -0.04023 0.34271 -0.07235 60 4YZ 0.01858 0.02368 -0.04720 -0.23774 -0.03501 61 7 H 1S 0.27515 -0.40538 0.10045 -0.02155 0.03127 62 2S 0.25067 -0.25346 0.48246 -0.16862 0.03382 63 3PX 0.00216 -0.01747 -0.00525 0.00763 -0.00323 64 3PY -0.03867 0.02138 -0.05466 0.16313 -0.14726 65 3PZ -0.01207 0.01263 -0.02446 -0.05824 -0.11197 66 8 H 1S 0.30057 -0.38093 0.10073 -0.00002 -0.08850 67 2S -0.06899 -0.57460 0.15145 -0.00005 -0.13247 68 3PX -0.04927 -0.02482 -0.03073 -0.08254 -0.11748 69 3PY 0.08911 0.02989 -0.02129 -0.02984 0.23121 70 3PZ 0.02886 0.00065 -0.02214 -0.04871 0.06985 71 9 H 1S 0.27511 -0.40208 0.11297 0.02148 0.02242 72 2S 0.25114 -0.45845 -0.29411 0.16855 0.06256 73 3PX 0.02783 -0.03622 -0.03464 0.03602 0.16305 74 3PY -0.02939 0.03702 0.01958 -0.14733 -0.07140 75 3PZ 0.00304 0.00908 -0.01326 0.08400 -0.02031 76 10 H 1S 0.30081 0.10325 -0.38009 0.00003 0.06053 77 2S -0.06862 0.15618 -0.57338 -0.00001 0.09076 78 3PX -0.04925 -0.03048 -0.02501 0.08251 0.06579 79 3PY -0.06964 0.03009 -0.01537 -0.05715 0.13058 80 3PZ -0.06261 0.00762 -0.02549 -0.00138 0.11303 81 11 H 1S 0.27536 0.10319 -0.40451 0.02154 -0.03422 82 2S 0.25137 0.48386 -0.24981 0.16858 0.01864 83 3PX 0.00216 -0.00513 -0.01751 -0.00769 -0.00222 84 3PY 0.02990 0.04861 -0.02129 0.03146 -0.11694 85 3PZ 0.02738 0.03504 -0.01191 0.17035 -0.07304 86 12 H 1S 0.27539 0.11567 -0.40112 -0.02151 -0.00229 87 2S 0.25092 -0.29116 -0.46063 -0.16864 -0.08434 88 3PX 0.02780 -0.03448 -0.03650 -0.03595 -0.11215 89 3PY 0.01211 0.00180 -0.02641 -0.00122 -0.03259 90 3PZ 0.02699 -0.02344 -0.02764 -0.16962 -0.01083 91 13 S 1S -0.02803 0.00000 -0.00001 0.00000 0.00000 92 2S -0.17240 0.00003 -0.00005 -0.00001 0.00000 93 2PX 0.00659 0.03428 0.03451 0.00000 -0.00109 94 2PY 0.00994 -0.03716 0.02558 0.00000 0.00319 95 2PZ -0.01729 -0.00832 0.02792 0.00000 0.00142 96 3S -1.36870 0.00024 -0.00042 -0.00009 -0.00002 97 3PX -0.03136 -0.22310 -0.22463 -0.00002 -0.00328 98 3PY -0.04729 0.24189 -0.16651 0.00001 0.00997 99 3PZ 0.08227 0.05417 -0.18171 -0.00001 0.00449 100 4S 6.29111 -0.00121 0.00191 0.00032 0.00007 101 4PX -0.68392 -0.59244 -0.59657 -0.00008 0.06369 102 4PY -1.03171 0.64238 -0.44257 -0.00005 -0.18856 103 4PZ 1.79094 0.14343 -0.48207 0.00017 -0.08431 104 5XX 0.16663 0.23147 0.23325 -0.00001 -0.01331 105 5YY 0.07734 -0.29416 -0.00223 -0.00004 -0.04867 106 5ZZ -0.24262 0.06269 -0.23102 0.00004 0.06198 107 5XY -0.12177 0.15727 -0.10765 0.00001 -0.14194 108 5XZ 0.21141 0.03453 -0.11843 -0.00001 -0.14606 109 5YZ 0.31897 0.03579 -0.16055 -0.00002 0.08656 66 67 68 69 70 V V V V V Eigenvalues -- 1.24080 1.31758 1.31759 1.39881 1.74936 1 1 C 1S 0.00072 0.00566 -0.01132 0.05657 0.01105 2 2S -0.05845 0.02103 -0.04169 0.53375 0.28633 3 2PX -0.04136 -0.00779 0.01566 0.00133 0.05475 4 2PY 0.02306 0.03793 -0.02915 -0.00264 0.00336 5 2PZ -0.07277 -0.02252 0.07207 0.00452 -0.00581 6 3S 0.01207 -0.17827 0.35599 -2.29772 -0.95931 7 3PX 0.03266 -0.07438 0.14890 -0.91350 -0.84098 8 3PY -0.13866 -0.33789 -0.00099 0.17863 0.02990 9 3PZ 0.32511 -0.03990 -0.31061 -0.31001 -0.05208 10 4XX 0.09128 0.02117 -0.04227 0.00055 -0.54179 11 4YY -0.14956 -0.22656 -0.10031 0.11552 0.23730 12 4ZZ 0.06600 0.21954 0.11425 -0.05076 0.17283 13 4XY -0.25096 -0.38944 -0.13296 0.17039 -0.03287 14 4XZ 0.41504 -0.16771 -0.19045 -0.29553 0.05696 15 4YZ -0.18647 0.14466 0.08042 0.16595 0.06438 16 2 H 1S 0.03264 0.09522 0.02663 0.08945 -0.10764 17 2S 0.02531 0.02019 -0.02154 -0.02107 -0.02511 18 3PX -0.13907 -0.19329 -0.08544 0.10015 0.13161 19 3PY -0.05224 -0.07712 -0.02735 0.03168 -0.04062 20 3PZ -0.10439 0.08356 0.04534 0.10792 0.03299 21 3 H 1S 0.01931 -0.07840 -0.06011 0.08935 -0.10771 22 2S 0.06822 0.00517 -0.02884 -0.02102 -0.02512 23 3PX -0.11736 0.18440 0.10314 0.10018 0.13163 24 3PY 0.12573 0.04069 0.01162 -0.10928 -0.00833 25 3PZ -0.01660 -0.10232 -0.05895 0.02667 0.05180 26 4 H 1S -0.08610 0.02365 -0.04731 0.24565 -0.00871 27 2S -0.12891 -0.08680 0.17390 0.05730 -0.03953 28 3PX 0.25203 0.01558 -0.03118 -0.15115 0.15964 29 3PY -0.02601 0.12226 0.07383 0.00973 0.00436 30 3PZ 0.06327 0.08230 0.01894 -0.01676 -0.00733 31 5 C 1S -0.00013 -0.01263 0.00076 0.05657 0.01106 32 2S 0.01314 -0.04656 0.00268 0.53384 0.28633 33 2PX -0.05298 -0.04334 0.02251 -0.00279 -0.01627 34 2PY -0.00994 0.00050 0.00714 0.00028 0.05249 35 2PZ -0.01063 0.07622 0.00711 0.00462 -0.00461 36 3S -0.00351 0.39723 -0.02375 -2.29798 -0.95935 37 3PX 0.14655 0.05817 -0.29133 0.48166 0.32294 38 3PY 0.04749 0.20594 -0.11658 -0.78699 -0.77547 39 3PZ -0.00230 -0.26853 -0.15363 -0.33361 -0.07170 40 4XX -0.01589 -0.02398 0.02721 0.01445 0.16110 41 4YY -0.00149 -0.02181 -0.25838 0.11808 -0.46561 42 4ZZ 0.01572 0.01418 0.23308 -0.06722 0.17287 43 4XY 0.02151 0.03631 -0.41123 0.16273 0.27278 44 4XZ 0.09992 0.05652 0.23421 0.26016 0.04476 45 4YZ -0.07878 -0.09803 -0.15586 -0.21885 0.05809 46 6 C 1S -0.00059 0.00697 0.01056 0.05657 0.01105 47 2S 0.04517 0.02557 0.03899 0.53379 0.28633 48 2PX -0.06648 0.00812 0.04823 -0.00284 -0.01625 49 2PY -0.03418 0.04754 0.04701 -0.00411 -0.02234 50 2PZ 0.00983 -0.02058 -0.03179 0.00208 -0.04774 51 3S -0.00807 -0.21919 -0.33218 -2.29782 -0.95932 52 3PX 0.20681 0.19778 -0.22176 0.48149 0.32273 53 3PY 0.14173 -0.23038 0.01196 0.68329 0.45098 54 3PZ -0.14630 0.16894 0.26435 0.51363 0.63506 55 4XX -0.02031 -0.00710 0.03538 0.01426 0.16110 56 4YY -0.21213 0.04727 0.05015 -0.18490 0.05604 57 4ZZ 0.22635 -0.02271 -0.05910 0.23594 -0.34879 58 4XY -0.33008 0.03725 0.05591 -0.30677 -0.17552 59 4XZ -0.01385 -0.37639 0.28675 -0.01027 -0.21344 60 4YZ -0.08471 0.29894 -0.14116 -0.01606 -0.29109 61 7 H 1S 0.01544 -0.01285 0.09798 0.08939 -0.10769 62 2S -0.07790 -0.02755 0.00996 -0.02102 -0.02511 63 3PX 0.00820 0.00595 0.00018 -0.00312 -0.08359 64 3PY -0.00487 -0.00103 -0.22797 0.10320 0.10829 65 3PZ 0.04405 0.00882 0.09113 0.10966 0.03677 66 8 H 1S 0.01883 -0.05278 0.00318 0.24567 -0.00869 67 2S 0.02834 0.19404 -0.01180 0.05733 -0.03952 68 3PX 0.04954 0.03064 0.13351 0.06185 -0.05244 69 3PY -0.04007 -0.02531 0.05051 -0.13777 0.15097 70 3PZ -0.00025 -0.01595 0.08086 -0.02042 -0.00383 71 9 H 1S -0.02654 -0.02454 -0.09577 0.08946 -0.10763 72 2S 0.05766 -0.02874 -0.00666 -0.02108 -0.02511 73 3PX -0.03323 -0.01327 -0.03743 -0.13688 -0.05283 74 3PY 0.05431 0.01956 0.21323 0.05479 0.11942 75 3PZ -0.01089 -0.01353 -0.11308 0.03069 0.05483 76 10 H 1S 0.06724 0.02915 0.04411 0.24565 -0.00871 77 2S 0.10055 -0.10721 -0.16216 0.05732 -0.03954 78 3PX 0.10922 -0.12511 0.05570 0.06194 -0.05226 79 3PY 0.12027 0.06031 -0.07844 0.08668 -0.07250 80 3PZ 0.12511 -0.00585 -0.01298 0.10896 -0.13256 81 11 H 1S -0.00614 -0.07068 0.06914 0.08949 -0.10763 82 2S -0.08305 0.00858 0.02824 -0.02106 -0.02510 83 3PX 0.00850 -0.00366 -0.00469 -0.00313 -0.08357 84 3PY -0.12944 -0.02414 0.02706 -0.14660 -0.08600 85 3PZ -0.02071 -0.19740 0.14171 -0.03425 -0.07536 86 12 H 1S -0.03478 0.09126 -0.03786 0.08935 -0.10771 87 2S 0.00970 0.02236 0.01891 -0.02102 -0.02512 88 3PX -0.12290 0.03776 -0.01185 -0.13690 -0.05293 89 3PY -0.04582 0.00613 -0.00699 -0.05403 -0.10739 90 3PZ -0.07281 0.20703 -0.12595 -0.03208 -0.07577 91 13 S 1S 0.00000 0.00000 0.00000 -0.03072 0.03051 92 2S 0.00001 0.00000 0.00000 -0.11627 -0.21926 93 2PX 0.00329 0.00061 -0.00120 0.00111 0.02491 94 2PY 0.00045 -0.00120 -0.00035 0.00168 0.03758 95 2PZ 0.00152 -0.00046 -0.00066 -0.00291 -0.06523 96 3S 0.00005 -0.00005 0.00003 -1.29800 0.53432 97 3PX 0.01038 0.02294 -0.04601 0.01983 -0.10272 98 3PY 0.00128 -0.04579 -0.01335 0.02989 -0.15496 99 3PZ 0.00469 -0.01763 -0.02526 -0.05190 0.26892 100 4S -0.00026 0.00016 -0.00006 4.81244 2.53543 101 4PX -0.19499 -0.33253 0.66570 -0.70194 -0.29064 102 4PY -0.02589 0.66244 0.19344 -1.05924 -0.43849 103 4PZ -0.08949 0.25484 0.36569 1.83801 0.76095 104 5XX 0.04074 -0.01885 0.03787 -0.03292 -0.20890 105 5YY -0.10153 -0.04053 -0.11691 -0.00534 -0.23843 106 5ZZ 0.06078 0.05939 0.07903 0.09354 -0.34421 107 5XY -0.14062 -0.12873 -0.17498 0.03763 -0.04026 108 5XZ 0.11607 -0.17650 0.10400 -0.06530 0.06985 109 5YZ -0.09760 0.11105 -0.08993 -0.09854 0.10542 71 72 73 74 75 V V V V V Eigenvalues -- 1.81831 1.81832 1.82519 1.82552 1.84413 1 1 C 1S 0.00189 -0.00072 0.01199 -0.00003 0.00028 2 2S 0.01378 -0.00516 0.13840 -0.00030 -0.00122 3 2PX 0.00854 -0.00322 0.00929 -0.00002 -0.00032 4 2PY -0.00731 0.04744 0.04347 -0.00526 -0.06736 5 2PZ 0.04675 0.00816 -0.07541 -0.00268 -0.04451 6 3S 0.00922 -0.00349 -0.46294 0.00095 0.00482 7 3PX 0.03428 -0.01280 -0.24129 0.00050 0.01801 8 3PY 0.02883 -0.23217 -0.18974 0.03668 0.30943 9 3PZ -0.21897 -0.04508 0.32931 0.01955 0.20361 10 4XX 0.06874 -0.02588 -0.12181 0.00032 0.02063 11 4YY -0.02268 -0.12657 -0.08845 0.02303 0.24294 12 4ZZ -0.02968 0.14626 0.19559 -0.02335 -0.25839 13 4XY 0.01763 0.09871 0.10361 -0.01743 -0.21979 14 4XZ 0.04995 0.04192 -0.17982 -0.00922 -0.14350 15 4YZ 0.12599 0.04281 -0.28357 -0.01416 -0.19672 16 2 H 1S 0.02675 0.15174 0.17131 -0.03741 -0.29774 17 2S -0.02264 0.02176 0.00571 0.01086 0.03267 18 3PX -0.01884 -0.00238 0.04850 0.01801 -0.09778 19 3PY 0.00294 0.09370 0.10316 -0.00937 -0.22543 20 3PZ -0.10250 -0.37867 -0.12690 0.32805 -0.22626 21 3 H 1S -0.08032 -0.13153 0.17161 0.03622 0.33472 22 2S -0.03122 -0.00139 0.00558 -0.01090 -0.04011 23 3PX -0.01272 0.01425 0.04841 -0.01829 0.09347 24 3PY -0.11922 -0.26872 0.06017 0.27880 -0.29586 25 3PZ 0.13812 0.23903 -0.15412 -0.17136 -0.11151 26 4 H 1S 0.11751 -0.04430 -0.30186 0.00108 -0.01815 27 2S 0.05874 -0.02206 -0.03981 0.00015 0.00251 28 3PX -0.00883 0.00328 -0.04866 0.00021 -0.01702 29 3PY 0.12239 0.42318 0.10783 -0.30048 -0.07007 30 3PZ 0.14539 0.21582 -0.18960 -0.17238 -0.05793 31 5 C 1S -0.00033 0.00199 0.01199 -0.00003 -0.00199 32 2S -0.00247 0.01447 0.13839 -0.00030 0.00917 33 2PX 0.04315 -0.01756 0.03566 0.00471 -0.04263 34 2PY 0.01425 0.00191 0.02521 0.00168 -0.01387 35 2PZ 0.01636 0.04473 -0.07584 0.00318 0.01621 36 3S -0.00140 0.00984 -0.46290 0.00098 -0.03571 37 3PX -0.20788 0.05181 -0.08515 -0.03367 0.23538 38 3PY -0.08248 0.06316 -0.29783 -0.01161 -0.04928 39 3PZ -0.08357 -0.20624 0.32653 -0.02158 -0.07264 40 4XX -0.16956 0.01651 -0.15994 -0.02858 0.27224 41 4YY 0.02901 0.06037 -0.05098 0.00665 -0.18337 42 4ZZ 0.13773 -0.05960 0.19627 0.02193 -0.12635 43 4XY 0.03185 -0.02782 0.08735 0.00411 0.04147 44 4XZ 0.05321 0.09101 -0.19106 0.01301 0.06079 45 4YZ 0.06842 0.08156 -0.27466 0.01528 0.06811 46 6 C 1S -0.00156 -0.00128 0.01199 -0.00003 0.00172 47 2S -0.01135 -0.00942 0.13837 -0.00029 -0.00787 48 2PX 0.04399 -0.01526 0.03564 -0.00501 0.05512 49 2PY 0.01018 0.04384 0.05299 0.00313 -0.00655 50 2PZ -0.01679 -0.01288 -0.05983 0.00031 -0.01769 51 3S -0.00763 -0.00599 -0.46285 0.00096 0.03057 52 3PX -0.19018 0.09827 -0.08490 0.03473 -0.28715 53 3PY -0.01164 -0.18526 -0.13330 -0.02280 -0.01730 54 3PZ 0.12636 0.09918 0.42139 -0.00194 -0.00368 55 4XX -0.13794 0.09973 -0.15932 0.02983 -0.33261 56 4YY 0.10020 -0.13083 -0.07283 -0.02892 0.17496 57 4ZZ 0.02419 0.02002 0.21749 -0.00091 0.18994 58 4XY -0.00360 0.08953 0.12173 0.01211 0.02095 59 4XZ -0.04677 -0.05172 -0.17163 -0.00173 0.00556 60 4YZ -0.08179 -0.06193 -0.26027 0.00197 -0.00358 61 7 H 1S 0.15423 -0.00390 0.17163 0.03622 -0.25691 62 2S 0.01681 -0.02635 0.00556 -0.01092 0.04085 63 3PX 0.07963 -0.00894 0.07658 0.00691 -0.14315 64 3PY 0.03318 -0.02209 0.08371 -0.00892 -0.07723 65 3PZ -0.39286 -0.02668 -0.12972 -0.32742 0.01375 66 8 H 1S -0.02050 0.12408 -0.30179 0.00123 0.13237 67 2S -0.01026 0.06193 -0.03980 0.00018 -0.01778 68 3PX 0.41585 0.04024 0.11570 0.28434 -0.12127 69 3PY 0.15237 0.00282 -0.00383 0.10310 0.08398 70 3PZ 0.23290 0.09952 -0.19112 0.16885 0.08249 71 9 H 1S -0.14482 -0.05280 0.17129 -0.03756 -0.01123 72 2S -0.00751 -0.03047 0.00569 0.01085 0.01259 73 3PX -0.26628 -0.05308 0.03386 -0.26352 -0.17067 74 3PY -0.09443 -0.03837 0.06827 -0.08427 -0.00964 75 3PZ 0.26627 0.08934 -0.15263 0.17741 0.07437 76 10 H 1S -0.09733 -0.07954 -0.30175 0.00126 -0.11434 77 2S -0.04851 -0.03983 -0.03981 0.00019 0.01524 78 3PX 0.28556 -0.30460 0.11342 -0.28551 0.12522 79 3PY -0.15091 0.24913 0.16881 0.19666 0.08363 80 3PZ -0.04250 -0.02585 -0.09249 0.00507 0.02655 81 11 H 1S 0.11811 -0.09904 0.17111 -0.03750 0.30905 82 2S 0.03017 0.00872 0.00571 0.01084 -0.04528 83 3PX 0.06569 -0.04603 0.07646 -0.00765 0.17635 84 3PY 0.22030 -0.23879 0.06809 -0.28876 -0.09701 85 3PZ -0.17321 0.14469 -0.13615 0.15769 -0.07477 86 12 H 1S -0.07363 0.13527 0.17172 0.03609 -0.07773 87 2S 0.01442 0.02772 0.00554 -0.01088 -0.00074 88 3PX -0.16514 0.21548 0.03579 0.26367 0.23513 89 3PY -0.09899 0.16425 0.09868 0.11037 0.02765 90 3PZ 0.11004 -0.20049 -0.13690 -0.16091 -0.03055 91 13 S 1S 0.00000 0.00000 0.00274 -0.00001 0.00000 92 2S 0.00001 0.00001 -0.05152 0.00011 -0.00001 93 2PX -0.00816 0.00308 0.00439 -0.00001 -0.00343 94 2PY -0.00146 -0.00796 0.00661 -0.00002 0.02485 95 2PZ -0.00396 -0.00341 -0.01148 0.00002 0.01301 96 3S 0.00004 0.00000 -0.02801 -0.00003 -0.00003 97 3PX 0.03281 -0.01237 -0.01582 0.00005 0.01502 98 3PY 0.00589 0.03199 -0.02382 0.00006 -0.10880 99 3PZ 0.01592 0.01369 0.04136 -0.00008 -0.05695 100 4S -0.00016 -0.00027 1.04036 -0.00223 0.00025 101 4PX 0.12563 -0.04735 -0.06692 -0.00001 0.01111 102 4PY 0.02255 0.12243 -0.10086 0.00005 -0.07999 103 4PZ 0.06083 0.05241 0.17506 -0.00010 -0.04177 104 5XX -0.01866 0.00702 -0.00733 -0.00002 -0.00856 105 5YY 0.00123 -0.02180 -0.02640 0.00004 0.07258 106 5ZZ 0.01744 0.01482 -0.09462 0.00029 -0.06404 107 5XY -0.00804 0.00355 -0.02597 0.00009 -0.00215 108 5XZ 0.01431 -0.00511 0.04505 -0.00014 0.00813 109 5YZ 0.00262 0.01330 0.06800 -0.00023 -0.04743 76 77 78 79 80 V V V V V Eigenvalues -- 1.84413 1.87285 1.87286 1.89736 1.91319 1 1 C 1S -0.00214 0.00656 -0.00404 0.00000 -0.02470 2 2S 0.00987 0.05743 -0.03524 0.00000 -0.24589 3 2PX 0.00259 -0.01218 0.00750 0.00000 -0.07028 4 2PY -0.02826 0.07415 -0.00452 -0.12700 -0.00024 5 2PZ 0.02827 -0.08627 0.07680 -0.07322 -0.07614 6 3S -0.03828 -0.28227 0.17346 -0.00004 0.60057 7 3PX -0.14036 -0.24262 0.14927 0.00004 0.68979 8 3PY 0.12697 -0.40032 -0.02370 0.50005 0.00231 9 3PZ -0.12485 0.41607 -0.41172 0.28820 0.22197 10 4XX -0.15997 -0.28327 0.17424 0.00010 0.60160 11 4YY 0.17921 -0.08589 -0.06184 0.25836 -0.27507 12 4ZZ -0.05952 0.32936 -0.08794 -0.25846 -0.23609 13 4XY -0.08598 0.05934 -0.00201 -0.20065 0.02108 14 4XZ 0.08162 -0.06746 0.06145 -0.11571 -0.15798 15 4YZ 0.14841 -0.27809 0.24782 -0.17260 -0.15755 16 2 H 1S -0.18491 0.19369 0.02068 -0.33834 0.07567 17 2S 0.03343 0.01695 -0.00162 -0.02553 -0.00266 18 3PX 0.00446 0.10261 -0.04768 -0.00704 -0.13059 19 3PY -0.10561 0.12552 -0.01222 -0.18832 0.05487 20 3PZ 0.07447 -0.05616 0.24352 -0.08947 -0.06069 21 3 H 1S -0.10346 0.06906 -0.18238 0.33825 0.19533 22 2S 0.02401 0.00910 -0.01433 0.02561 0.03685 23 3PX 0.02906 0.08886 -0.07015 0.00698 -0.15984 24 3PY -0.08901 0.17619 0.10503 -0.17185 -0.06008 25 3PZ 0.10365 -0.18010 0.06244 -0.11807 -0.10946 26 4 H 1S 0.14244 -0.42594 0.26211 0.00012 -0.08334 27 2S -0.01906 0.00005 0.00003 -0.00005 -0.03853 28 3PX 0.13240 -0.00341 0.00210 0.00001 -0.18229 29 3PY -0.06952 0.06817 -0.14543 -0.08212 0.02170 30 3PZ 0.09704 -0.22516 0.07889 -0.04728 -0.01469 31 5 C 1S 0.00083 -0.00678 -0.00367 0.00000 0.00413 32 2S -0.00385 -0.05925 -0.03212 0.00004 0.04113 33 2PX -0.05454 -0.07189 -0.00110 0.12051 -0.09570 34 2PY -0.02039 -0.01583 0.00509 0.04360 -0.02244 35 2PZ -0.04955 0.09189 0.07193 0.07113 -0.04123 36 3S 0.01488 0.29144 0.15772 -0.00014 -0.10046 37 3PX 0.23368 0.27455 -0.09963 -0.47441 0.31054 38 3PY 0.14065 0.38181 0.11670 -0.17168 -0.00936 39 3PZ 0.22661 -0.43903 -0.38363 -0.28010 0.12028 40 4XX 0.27264 0.15220 -0.03144 -0.33562 0.23004 41 4YY -0.02421 0.22768 0.12728 0.07799 -0.15386 42 4ZZ -0.23278 -0.33881 -0.07360 0.25763 -0.09131 43 4XY -0.09739 -0.12435 -0.08445 0.05432 -0.01406 44 4XZ -0.17327 0.23293 0.19431 0.13774 -0.04371 45 4YZ -0.22461 0.18212 0.14101 0.16465 -0.08041 46 6 C 1S 0.00131 0.00021 0.00770 0.00001 0.02057 47 2S -0.00603 0.00176 0.06740 0.00011 0.20475 48 2PX -0.04203 -0.03141 0.06466 -0.12052 -0.10026 49 2PY 0.05312 0.02565 0.09308 0.08341 -0.02668 50 2PZ -0.01204 -0.00134 -0.06763 0.00201 -0.01277 51 3S 0.02347 -0.00899 -0.33130 -0.00033 -0.50012 52 3PX 0.16664 0.21263 -0.20018 0.47459 0.43604 53 3PY -0.27995 -0.15944 -0.29132 -0.32830 0.27352 54 3PZ -0.00957 0.01375 0.62362 -0.00781 0.35995 55 4XX 0.19510 0.09665 -0.12123 0.33583 0.32827 56 4YY -0.31520 -0.10096 0.01538 -0.33626 -0.02038 57 4ZZ 0.14474 0.00305 0.05914 0.00041 -0.38320 58 4XY 0.21064 0.04961 0.18112 0.14603 -0.12883 59 4XZ -0.00103 -0.05098 -0.27741 -0.02197 -0.16480 60 4YZ -0.00795 0.01642 -0.41098 0.00825 -0.25756 61 7 H 1S -0.23809 -0.19243 0.03136 0.33822 -0.18750 62 2S 0.02275 -0.01696 -0.00074 0.02557 -0.05727 63 3PX -0.14911 -0.07939 0.01543 0.17577 -0.12870 64 3PY -0.15233 -0.14395 -0.04480 0.07149 0.02236 65 3PZ -0.23706 0.06936 0.23901 0.08668 -0.07123 66 8 H 1S -0.05548 0.44001 0.23781 0.00009 0.01395 67 2S 0.00735 0.00002 -0.00006 -0.00003 0.00646 68 3PX -0.02968 -0.06737 -0.13149 0.07784 0.01366 69 3PY -0.06416 -0.02720 -0.04912 0.02817 0.03722 70 3PZ -0.08201 0.23040 0.06839 0.04599 0.01958 71 9 H 1S 0.35025 -0.07907 -0.17803 -0.33828 0.14216 72 2S -0.04502 -0.00989 -0.01385 -0.02552 0.05158 73 3PX -0.27711 -0.12227 0.13140 0.16598 -0.10209 74 3PY -0.01296 -0.14945 -0.02126 0.05213 -0.05491 75 3PZ -0.12886 0.18382 0.04878 0.11511 -0.02622 76 10 H 1S -0.08693 -0.01405 -0.49996 0.00013 0.06938 77 2S 0.01171 -0.00006 0.00004 -0.00002 0.03205 78 3PX 0.00183 0.08702 0.11929 -0.07796 -0.04548 79 3PY 0.12846 -0.05281 0.18142 0.05387 -0.09883 80 3PZ 0.02191 -0.00583 -0.15875 0.00126 -0.10967 81 11 H 1S -0.16544 -0.11471 0.15742 -0.33834 -0.21769 82 2S 0.01159 -0.00707 0.01549 -0.02555 -0.04893 83 3PX -0.10802 -0.04945 0.06389 -0.17581 -0.17952 84 3PY 0.26541 0.17006 0.07214 0.11073 -0.02860 85 3PZ -0.00607 -0.06982 -0.21359 0.01842 -0.08702 86 12 H 1S 0.34164 0.12344 0.15101 0.33819 -0.00799 87 2S -0.04673 0.00786 0.01503 0.02561 0.02044 88 3PX -0.22476 -0.17245 0.04999 -0.16593 -0.08867 89 3PY 0.12925 -0.00959 0.08935 0.12572 -0.08001 90 3PZ -0.06327 0.06150 -0.21714 -0.01267 -0.03122 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00001 0.00000 -0.00001 0.00000 93 2PX 0.02661 0.03819 -0.02348 -0.00002 -0.09746 94 2PY -0.00126 -0.02773 -0.03098 -0.00001 -0.01808 95 2PZ 0.00944 -0.00139 -0.02682 -0.00001 -0.04765 96 3S -0.00001 -0.00004 -0.00002 -0.00006 0.00002 97 3PX -0.11651 -0.15977 0.09822 0.00008 0.43909 98 3PY 0.00554 0.11600 0.12959 0.00005 0.08147 99 3PZ -0.04132 0.00580 0.11220 0.00006 0.21467 100 4S -0.00007 -0.00013 0.00010 0.00030 0.00001 101 4PX -0.08559 -0.37573 0.23113 0.00001 0.16417 102 4PY 0.00400 0.27305 0.30472 -0.00003 0.03051 103 4PZ -0.03042 0.01380 0.26392 0.00014 0.08028 104 5XX 0.06646 0.15891 -0.09777 -0.00008 -0.41571 105 5YY -0.01931 -0.16397 -0.05726 -0.00001 0.12371 106 5ZZ -0.04713 0.00509 0.15502 0.00009 0.29199 107 5XY 0.03155 0.07234 0.05092 0.00002 -0.01699 108 5XZ -0.05416 -0.02710 0.07162 0.00003 0.18243 109 5YZ 0.00400 0.01933 0.09396 0.00003 0.14554 81 82 83 84 85 V V V V V Eigenvalues -- 1.91320 2.15036 2.15036 2.15220 2.15410 1 1 C 1S 0.00949 0.00054 -0.00477 -0.00012 0.00771 2 2S 0.09446 0.03056 -0.27221 -0.00332 0.18540 3 2PX 0.02700 0.00693 -0.06194 -0.00052 0.02573 4 2PY -0.09885 -0.01262 -0.00648 -0.03341 -0.02526 5 2PZ -0.02781 -0.00855 0.00800 -0.02000 0.04273 6 3S -0.23074 -0.05503 0.48835 0.00848 -0.51089 7 3PX -0.26511 -0.02044 0.18183 0.00296 -0.17642 8 3PY 0.29102 -0.22970 -0.18346 0.39430 -0.10900 9 3PZ 0.08310 -0.17215 0.25209 0.22468 0.20252 10 4XX -0.23119 -0.02117 0.18982 0.00082 -0.02328 11 4YY 0.23870 0.04073 0.01439 -0.00626 0.03803 12 4ZZ -0.04227 -0.03272 -0.08669 0.00656 -0.07231 13 4XY -0.16516 -0.23000 -0.16701 0.27293 -0.13241 14 4XZ -0.02990 -0.16819 0.22460 0.15391 0.23911 15 4YZ -0.02838 -0.03810 0.08830 0.00266 0.11044 16 2 H 1S -0.20770 -0.03581 -0.07061 0.03175 0.00042 17 2S -0.05802 0.19369 0.12545 -0.27632 0.10831 18 3PX 0.09393 0.31518 0.26269 -0.35953 0.16227 19 3PY -0.12550 0.06176 0.07718 -0.09855 0.01257 20 3PZ -0.06321 0.10402 -0.18904 -0.07667 -0.22388 21 3 H 1S 0.10358 0.05052 -0.06074 -0.03217 -0.00058 22 2S 0.04487 -0.21625 0.07816 0.27385 0.11659 23 3PX 0.01769 -0.36486 0.18479 0.35613 0.17313 24 3PY -0.10414 0.09065 0.14925 -0.12006 0.18390 25 3PZ -0.00497 0.03663 -0.15705 -0.04431 -0.12436 26 4 H 1S 0.03198 -0.00514 0.04617 -0.00082 0.07168 27 2S 0.01477 0.03651 -0.32778 0.00131 -0.16467 28 3PX 0.07009 0.04008 -0.36220 0.00454 -0.40036 29 3PY 0.02158 0.19603 0.02098 -0.17487 0.00371 30 3PZ 0.02287 0.11266 0.01520 -0.10058 -0.01270 31 5 C 1S -0.02615 0.00387 0.00284 -0.00010 0.00771 32 2S -0.26018 0.22077 0.16234 -0.00203 0.18515 33 2PX 0.04363 -0.02151 -0.00024 0.03241 -0.03075 34 2PY -0.06131 0.04585 0.03934 0.01149 0.01478 35 2PZ -0.07066 -0.01039 0.00144 0.01828 0.04421 36 3S 0.63559 -0.39628 -0.29120 0.00616 -0.51042 37 3PX -0.30700 0.02459 0.31168 -0.37191 -0.04579 38 3PY 0.65938 -0.14101 0.00268 -0.13219 -0.21036 39 3PZ 0.21724 -0.30507 -0.05167 -0.22331 0.19386 40 4XX -0.23522 0.01588 -0.21062 0.16012 0.11124 41 4YY 0.55439 -0.14396 0.05828 -0.14893 -0.10255 42 4ZZ -0.22346 0.03279 0.08226 -0.01063 -0.06613 43 4XY -0.32525 0.03253 0.23952 -0.20447 -0.07617 44 4XZ -0.09117 0.01470 -0.00816 0.04358 0.01447 45 4YZ -0.16940 -0.29734 -0.04428 -0.14966 0.25965 46 6 C 1S 0.01665 -0.00439 0.00192 -0.00011 0.00772 47 2S 0.16570 -0.25068 0.10979 -0.00241 0.18577 48 2PX 0.03164 0.02090 0.00465 -0.03154 -0.03179 49 2PY -0.09968 0.01817 -0.01756 0.02273 -0.04505 50 2PZ -0.01221 0.05115 -0.02260 0.00038 0.00928 51 3S -0.40473 0.44949 -0.19694 0.00686 -0.51155 52 3PX 0.02009 -0.09267 0.29662 0.37456 -0.03539 53 3PY 0.45168 -0.33626 -0.03021 -0.25778 -0.06867 54 3PZ 0.29678 0.03718 -0.02038 -0.01020 0.27907 55 4XX 0.02068 0.03118 -0.20793 -0.16413 0.10690 56 4YY 0.22742 0.22025 0.09310 0.15491 0.12358 57 4ZZ -0.30905 -0.14318 0.06743 0.00994 -0.28820 58 4XY -0.20962 0.05325 -0.10351 -0.06614 0.02381 59 4XZ -0.16834 0.06704 -0.20053 -0.20179 0.06776 60 4YZ -0.17916 0.23836 0.01827 0.14057 0.11416 61 7 H 1S 0.11732 0.02745 0.07421 -0.03183 -0.00048 62 2S 0.00948 0.03980 -0.22749 0.27316 0.11606 63 3PX 0.12549 -0.01646 0.05402 -0.03115 -0.05143 64 3PY -0.10895 0.01175 -0.41880 0.36518 0.17020 65 3PZ -0.05092 0.21008 0.04403 0.08905 -0.21776 66 8 H 1S -0.08810 -0.03727 -0.02762 -0.00104 0.07160 67 2S -0.04075 0.26530 0.19568 0.00286 -0.16461 68 3PX 0.08325 0.00866 -0.22643 0.16338 0.14880 69 3PY -0.17432 0.31461 0.14807 0.06573 -0.37122 70 3PZ -0.02371 0.07018 -0.08557 0.09809 -0.01911 71 9 H 1S 0.16941 0.07893 0.00417 0.03202 0.00033 72 2S 0.02671 -0.20448 0.10591 -0.27657 0.10867 73 3PX 0.01916 0.09364 -0.20550 0.23548 0.11490 74 3PY -0.16120 -0.37806 0.07313 -0.29728 0.22036 75 3PZ -0.10896 0.13214 0.08552 0.03747 -0.12232 76 10 H 1S 0.05614 0.04267 -0.01858 -0.00099 0.07158 77 2S 0.02598 -0.30239 0.13218 0.00247 -0.16408 78 3PX -0.07082 0.04171 -0.22174 -0.16861 0.14427 79 3PY -0.05636 0.21379 0.04754 0.11230 0.20542 80 3PZ -0.08813 0.26967 -0.11441 -0.00174 0.31126 81 11 H 1S 0.03840 -0.04317 0.06616 0.03214 0.00039 82 2S 0.03132 0.01150 -0.22916 -0.27741 0.10856 83 3PX -0.00705 0.00409 0.05603 0.03282 -0.05056 84 3PY -0.10692 0.14549 0.20782 0.25825 0.10976 85 3PZ -0.01424 -0.17810 0.35235 0.28023 -0.24872 86 12 H 1S -0.22101 -0.07790 -0.01321 -0.03211 -0.00033 87 2S -0.05434 0.17651 0.14704 0.27421 0.11590 88 3PX 0.05404 -0.04575 -0.21976 -0.23961 0.10869 89 3PY -0.16372 -0.04912 -0.12394 -0.11708 -0.00774 90 3PZ -0.08588 -0.38003 -0.10540 -0.26929 -0.25864 91 13 S 1S 0.00000 0.00000 0.00000 -0.00002 0.00132 92 2S 0.00001 -0.00006 0.00001 0.00064 -0.04549 93 2PX 0.03747 -0.00169 0.01489 0.00014 -0.00760 94 2PY -0.09515 -0.01332 -0.00399 0.00014 -0.01145 95 2PZ -0.04051 -0.00829 0.00338 -0.00026 0.01990 96 3S -0.00005 -0.00006 -0.00002 0.00079 -0.05346 97 3PX -0.16880 0.00514 -0.04522 -0.00048 0.02724 98 3PY 0.42869 0.04046 0.01213 -0.00049 0.04106 99 3PZ 0.18254 0.02516 -0.01027 0.00092 -0.07136 100 4S -0.00009 0.00112 -0.00013 -0.01305 0.92597 101 4PX -0.06319 -0.01955 0.17469 0.00183 -0.09770 102 4PY 0.16033 -0.15643 -0.04659 0.00186 -0.14718 103 4PZ 0.06823 -0.09716 0.03982 -0.00356 0.25596 104 5XX 0.15975 0.01451 -0.12966 -0.00072 0.02941 105 5YY -0.39890 0.08163 0.08804 0.00039 -0.00782 106 5ZZ 0.23919 -0.09629 0.04166 0.00199 -0.14066 107 5XY 0.20436 -0.05902 -0.02816 0.00057 -0.05056 108 5XZ 0.04381 -0.03936 0.03300 -0.00112 0.08802 109 5YZ 0.17925 -0.06323 0.01938 -0.00179 0.13261 86 87 88 89 90 V V V V V Eigenvalues -- 2.16421 2.16422 2.38410 2.42177 2.42177 1 1 C 1S -0.00602 0.00239 -0.00205 -0.00044 0.00004 2 2S -0.15111 0.06007 -0.07937 -0.24917 0.02216 3 2PX -0.04152 0.01651 -0.05597 -0.00199 0.00018 4 2PY 0.04488 0.03924 -0.00212 0.01849 -0.03164 5 2PZ -0.03255 0.04583 0.00367 -0.03821 -0.01388 6 3S 0.32707 -0.12997 0.26448 0.18556 -0.01647 7 3PX 0.10745 -0.04269 -0.23869 0.62790 -0.05589 8 3PY 0.17970 0.10846 -0.04726 0.00238 0.16739 9 3PZ -0.16847 0.17082 0.08197 0.03017 0.09397 10 4XX 0.07678 -0.03056 0.32276 -0.36704 0.03266 11 4YY -0.10758 -0.05488 -0.13079 0.20808 0.00580 12 4ZZ 0.09166 0.06124 -0.12183 0.23167 -0.04493 13 4XY 0.24185 0.17398 -0.00067 -0.04133 0.09142 14 4XZ -0.20471 0.23719 0.00119 0.08957 0.04264 15 4YZ -0.10939 0.10877 -0.00894 -0.02930 -0.01360 16 2 H 1S 0.07387 0.06451 0.00128 -0.04950 -0.00415 17 2S -0.22841 -0.13207 -0.07616 0.13887 -0.12239 18 3PX -0.26035 -0.23939 0.33348 -0.45236 -0.05145 19 3PY 0.00666 -0.03337 0.15574 -0.19631 -0.01316 20 3PZ 0.14745 -0.16765 -0.03129 0.05882 -0.00676 21 3 H 1S 0.00935 -0.09761 0.00129 -0.04795 0.01279 22 2S -0.07507 0.25279 -0.07617 0.15828 0.09600 23 3PX -0.02447 0.35266 0.33348 -0.43616 0.13057 24 3PY -0.20645 -0.02764 -0.05093 0.04447 -0.02060 25 3PZ 0.08732 -0.00669 -0.15045 0.19477 -0.04306 26 4 H 1S -0.12781 0.05081 -0.00589 -0.07293 0.00653 27 2S 0.23851 -0.09487 -0.12504 0.11260 -0.01010 28 3PX 0.37846 -0.15049 0.31301 -0.50868 0.04524 29 3PY -0.07786 -0.19331 -0.05861 0.09056 -0.01436 30 3PZ -0.04318 -0.11216 0.10167 -0.15836 0.01047 31 5 C 1S 0.00094 -0.00642 -0.00205 0.00019 -0.00040 32 2S 0.02353 -0.16104 -0.07937 0.10539 -0.22688 33 2PX 0.04401 0.04697 0.01782 -0.03402 0.00595 34 2PY 0.02257 -0.02852 -0.05317 -0.01192 0.00129 35 2PZ 0.03645 -0.04386 0.00242 0.00049 -0.04079 36 3S -0.05097 0.34867 0.26449 -0.07849 0.16897 37 3PX 0.14653 0.09488 0.04168 0.24190 -0.14470 38 3PY 0.03418 0.16306 -0.24130 -0.19449 0.55480 39 3PZ 0.12435 -0.20359 0.07724 0.06952 0.07232 40 4XX -0.19804 -0.18292 -0.07455 -0.09518 0.13363 41 4YY 0.10305 0.17925 0.26599 0.18471 -0.27468 42 4ZZ 0.08551 0.06850 -0.12130 -0.12028 0.20727 43 4XY 0.14842 0.07421 -0.17296 -0.00836 0.19930 44 4XZ 0.02063 -0.02558 -0.01277 -0.00697 -0.05989 45 4YZ 0.19708 -0.28445 0.00901 0.01380 0.06775 46 6 C 1S 0.00509 0.00402 -0.00205 0.00026 0.00036 47 2S 0.12774 0.10073 -0.07938 0.14380 0.20470 48 2PX -0.00028 -0.06435 0.01780 -0.03454 0.00016 49 2PY -0.06702 -0.00850 0.02458 -0.00066 -0.03507 50 2PZ -0.00276 -0.00110 0.04722 0.01419 0.01937 51 3S -0.27651 -0.21802 0.26450 -0.10711 -0.15243 52 3PX 0.04105 -0.16970 0.04166 0.26358 0.09964 53 3PY -0.15536 0.01737 0.05415 0.09695 0.32886 54 3PZ 0.19089 0.15390 0.24748 0.27838 0.40088 55 4XX -0.01823 0.26892 -0.07458 -0.11729 -0.11486 56 4YY 0.25359 -0.07839 -0.01715 -0.05684 -0.12895 57 4ZZ -0.28678 -0.23109 0.16187 0.13215 0.18407 58 4XY -0.05662 0.07425 0.09774 0.01847 0.04552 59 4XZ -0.03268 0.13731 0.14315 0.03940 0.19857 60 4YZ 0.13640 -0.01103 0.19852 0.19386 0.17630 61 7 H 1S 0.07985 0.05692 0.00130 0.01290 -0.04792 62 2S -0.18135 -0.19157 -0.07616 -0.16227 0.08908 63 3PX 0.07125 0.08721 0.02760 0.01315 -0.01974 64 3PY -0.28318 -0.18284 0.36744 0.11780 -0.48200 65 3PZ -0.13520 0.17774 -0.02617 -0.02477 0.04595 66 8 H 1S 0.01992 -0.13615 -0.00589 0.03081 -0.06643 67 2S -0.03714 0.25418 -0.12505 -0.04758 0.10257 68 3PX -0.17490 -0.17122 -0.16268 -0.11565 0.23482 69 3PY -0.12592 0.36687 0.27063 0.18472 -0.40275 70 3PZ -0.11707 -0.00618 0.10974 0.06917 -0.15726 71 9 H 1S -0.09281 0.03172 0.00128 0.02833 -0.04079 72 2S 0.22858 -0.13189 -0.07616 0.03657 0.18146 73 3PX -0.18833 -0.14270 -0.16856 -0.13006 0.16539 74 3PY 0.28929 -0.16903 0.29646 0.24287 -0.33286 75 3PZ 0.02259 0.08736 -0.14195 -0.09981 0.15962 76 10 H 1S 0.10796 0.08525 -0.00590 0.04212 0.05990 77 2S -0.20155 -0.15908 -0.12503 -0.06504 -0.09248 78 3PX -0.00940 0.24447 -0.16267 -0.15529 -0.21074 79 3PY 0.24213 0.01658 -0.23062 -0.20974 -0.30580 80 3PZ 0.25658 0.19826 -0.17913 -0.17077 -0.24335 81 11 H 1S 0.01894 -0.09624 0.00128 0.02116 0.04494 82 2S -0.00011 0.26378 -0.07617 -0.17544 -0.05909 83 3PX -0.00804 -0.11224 0.02766 0.01646 0.01723 84 3PY 0.23071 -0.13297 -0.16164 -0.07273 -0.19217 85 3PZ -0.04123 -0.30140 -0.33096 -0.19024 -0.41293 86 12 H 1S -0.08922 0.04069 0.00130 0.03505 0.03513 87 2S 0.25661 -0.06135 -0.07616 0.00401 -0.18507 88 3PX -0.03868 0.23310 -0.16845 -0.15712 -0.13974 89 3PY -0.12590 0.10640 -0.02585 -0.04000 -0.02210 90 3PZ -0.30404 0.02639 -0.32770 -0.32113 -0.31634 91 13 S 1S 0.00000 0.00000 0.00137 0.00000 0.00000 92 2S -0.00001 0.00002 0.02387 0.00000 0.00000 93 2PX -0.00730 0.00290 -0.00134 -0.00230 0.00021 94 2PY -0.00144 -0.00713 -0.00202 0.00019 -0.00213 95 2PZ -0.00361 -0.00302 0.00351 -0.00077 -0.00115 96 3S 0.00000 -0.00001 0.10552 0.00001 -0.00001 97 3PX 0.03796 -0.01510 -0.00607 0.07428 -0.00663 98 3PY 0.00750 0.03713 -0.00915 -0.00622 0.06889 99 3PZ 0.01878 0.01567 0.01589 0.02478 0.03717 100 4S 0.00024 -0.00041 -0.00426 0.00001 -0.00004 101 4PX 0.15892 -0.06319 0.03104 0.18129 -0.01613 102 4PY 0.03141 0.15554 0.04683 -0.01522 0.16812 103 4PZ 0.07889 0.06533 -0.08128 0.06048 0.09070 104 5XX -0.12335 0.04907 0.01560 -0.00302 0.00027 105 5YY 0.11912 -0.04680 0.01547 0.01298 0.01561 106 5ZZ 0.00419 -0.00219 0.01506 -0.00997 -0.01585 107 5XY 0.13124 0.16256 -0.00016 0.01892 0.02749 108 5XZ -0.05706 0.14652 0.00027 -0.02685 0.01921 109 5YZ 0.11387 -0.04580 0.00042 0.01892 -0.01290 91 92 93 94 95 V V V V V Eigenvalues -- 2.59517 2.59517 2.62166 2.63250 2.63882 1 1 C 1S -0.00131 0.00105 0.00078 0.00000 -0.00043 2 2S 0.05296 -0.04253 -0.01287 0.00007 0.02068 3 2PX 0.00038 -0.00030 0.00170 0.00002 0.00442 4 2PY -0.05072 -0.02658 0.01728 -0.01935 -0.00263 5 2PZ 0.01198 -0.04843 -0.02995 -0.01119 0.00047 6 3S -0.04321 0.03471 -0.04980 -0.00001 -0.01050 7 3PX -0.01305 0.01048 -0.03534 -0.00009 -0.01824 8 3PY -0.17332 -0.08561 0.12749 0.42530 -0.27992 9 3PZ 0.04696 -0.16732 -0.22191 0.24446 -0.25078 10 4XX -0.03406 0.02733 0.04089 0.00010 0.00862 11 4YY 0.29574 0.16222 -0.16789 -0.27894 0.18755 12 4ZZ -0.27661 -0.17756 0.11683 0.27875 -0.21163 13 4XY 0.29433 0.13045 -0.16539 -0.19128 0.15327 14 4XZ -0.09645 0.28903 0.28728 -0.10959 0.14644 15 4YZ 0.05105 -0.30813 -0.28466 0.18563 -0.20102 16 2 H 1S 0.00647 -0.00833 -0.00009 -0.01812 0.02369 17 2S 0.12310 0.07451 -0.08112 -0.25218 0.14509 18 3PX -0.19295 -0.07625 0.12082 0.11727 -0.09042 19 3PY -0.10554 -0.07558 0.04709 0.06714 -0.06533 20 3PZ -0.08458 0.38600 0.36382 -0.24720 0.27210 21 3 H 1S 0.00951 -0.00451 -0.00012 0.01808 -0.02136 22 2S -0.04616 -0.13628 -0.08154 0.25187 -0.18616 23 3PX 0.03289 0.20482 0.12107 -0.11669 0.14910 24 3PY 0.31645 -0.05920 -0.33814 -0.18173 0.07213 25 3PZ -0.24219 -0.10360 0.14116 0.18252 -0.14034 26 4 H 1S -0.00726 0.00584 -0.00196 0.00005 0.00732 27 2S -0.08292 0.06655 0.17256 0.00038 0.04593 28 3PX 0.15084 -0.12119 -0.22366 -0.00037 -0.02372 29 3PY 0.21581 0.35119 0.05462 -0.41294 0.33818 30 3PZ 0.21762 0.12767 -0.09391 -0.23830 0.18237 31 5 C 1S -0.00026 -0.00166 0.00079 0.00000 -0.00209 32 2S 0.01035 0.06715 -0.01293 -0.00002 0.10157 33 2PX -0.05238 -0.01280 0.01486 0.01838 -0.01253 34 2PY -0.01907 -0.00539 0.00814 0.00665 0.01838 35 2PZ -0.02295 0.04407 -0.03017 0.01082 0.00724 36 3S -0.00844 -0.05478 -0.04978 0.00001 -0.05161 37 3PX -0.17459 -0.04090 0.12717 -0.40362 0.00912 38 3PY -0.06658 -0.03690 0.01562 -0.14602 -0.08157 39 3PZ -0.07538 0.15562 -0.22417 -0.23843 -0.44847 40 4XX 0.10355 0.01997 -0.06248 0.12628 -0.04176 41 4YY 0.20759 0.03513 -0.08434 0.14269 0.02276 42 4ZZ -0.31406 -0.07401 0.13667 -0.26898 -0.05701 43 4XY 0.36124 0.11444 -0.19457 0.25404 -0.02908 44 4XZ -0.20894 0.34299 -0.36532 -0.22044 -0.42266 45 4YZ 0.05717 -0.16932 0.16928 0.03937 0.14274 46 6 C 1S 0.00157 0.00061 0.00079 0.00000 0.00252 47 2S -0.06331 -0.02459 -0.01288 -0.00009 -0.12227 48 2PX 0.00125 0.05391 0.01488 -0.01835 0.01439 49 2PY 0.04092 -0.02110 0.02201 0.01275 0.01909 50 2PZ -0.02506 -0.01062 -0.02217 0.00030 0.01477 51 3S 0.05165 0.02007 -0.04979 0.00004 0.06212 52 3PX 0.00243 0.17931 0.12654 0.40319 -0.13395 53 3PY 0.13459 -0.07120 0.18666 -0.27930 -0.43107 54 3PZ -0.10308 -0.04304 -0.12590 -0.00673 0.18779 55 4XX 0.00306 -0.10563 -0.06204 -0.12640 0.08570 56 4YY 0.13944 0.17405 0.20786 0.13600 -0.12354 57 4ZZ -0.12466 -0.06148 -0.15596 -0.00955 0.12929 58 4XY 0.34568 0.07705 0.41389 -0.06268 -0.43921 59 4XZ -0.16105 0.39167 -0.01561 0.32988 0.10927 60 4YZ 0.09127 -0.27672 -0.02600 -0.22571 -0.05443 61 7 H 1S -0.00084 0.01049 -0.00012 0.01811 0.02007 62 2S 0.14107 0.02812 -0.08150 0.25219 0.00464 63 3PX -0.04775 0.00366 0.01001 -0.01581 -0.01194 64 3PY -0.22987 -0.06921 0.12416 -0.13705 0.05654 65 3PZ 0.19577 -0.34330 0.36506 0.24681 0.47288 66 8 H 1S -0.00143 -0.00920 -0.00197 0.00001 0.03608 67 2S -0.01616 -0.10511 0.17248 0.00010 0.22558 68 3PX 0.36613 -0.17240 0.12692 0.39250 0.26636 69 3PY 0.16340 0.13809 -0.18877 0.14180 -0.02604 70 3PZ 0.24086 0.05882 -0.10028 0.23152 0.06905 71 9 H 1S 0.00398 0.00976 -0.00009 -0.01814 -0.00863 72 2S -0.12608 0.06940 -0.08105 -0.25226 -0.20646 73 3PX 0.11802 0.28412 -0.35579 0.12379 -0.29556 74 3PY 0.22415 -0.02868 -0.00846 0.17632 0.12379 75 3PZ -0.24790 -0.09406 0.14968 -0.18252 0.03172 76 10 H 1S 0.00868 0.00336 -0.00197 -0.00001 -0.04340 77 2S 0.09911 0.03854 0.17252 -0.00006 -0.27147 78 3PX 0.24711 -0.32027 0.12774 -0.39186 -0.19232 79 3PY 0.05477 0.30950 0.18084 0.27149 -0.03244 80 3PZ 0.08350 0.03936 0.11304 0.00661 -0.07101 81 11 H 1S -0.01045 -0.00143 -0.00008 -0.01812 -0.01503 82 2S 0.00294 -0.14384 -0.08105 -0.25199 0.06171 83 3PX -0.01397 0.04593 0.00985 0.01591 0.00492 84 3PY -0.33552 -0.01884 -0.37845 0.14429 0.48470 85 3PZ 0.17357 -0.26583 0.07623 -0.24199 -0.13587 86 12 H 1S -0.00866 -0.00598 -0.00012 0.01807 0.00126 87 2S -0.09492 0.10807 -0.08157 0.25206 0.18115 88 3PX -0.25200 -0.17672 -0.35567 -0.12413 0.38921 89 3PY -0.07146 -0.12025 -0.12500 -0.06947 0.13271 90 3PZ -0.04674 0.31558 0.08174 0.24385 0.01878 91 13 S 1S 0.00000 0.00000 -0.00015 0.00000 0.00000 92 2S 0.00000 0.00000 -0.01001 -0.00001 0.00000 93 2PX 0.00487 -0.00392 -0.00353 0.00001 0.00231 94 2PY 0.00277 0.00509 -0.00534 0.00000 0.01279 95 2PZ 0.00346 0.00144 0.00925 0.00002 0.00825 96 3S -0.00001 -0.00001 -0.01665 0.00007 0.00000 97 3PX -0.01896 0.01525 0.01336 -0.00004 -0.01173 98 3PY -0.01078 -0.01982 0.02018 0.00001 -0.06502 99 3PZ -0.01346 -0.00560 -0.03500 -0.00007 -0.04196 100 4S 0.00002 0.00002 0.12768 -0.00006 -0.00002 101 4PX 0.00009 -0.00011 -0.05481 0.00016 0.03439 102 4PY 0.00010 0.00010 -0.08273 0.00001 0.19050 103 4PZ 0.00011 0.00002 0.14354 0.00016 0.12293 104 5XX -0.02484 0.01996 0.00302 -0.00002 -0.00270 105 5YY 0.02133 -0.02034 -0.00670 -0.00001 -0.00276 106 5ZZ 0.00352 0.00039 -0.04157 -0.00005 0.00545 107 5XY 0.03732 0.02650 -0.01328 -0.00001 0.01869 108 5XZ -0.00096 0.03335 0.02303 0.00003 0.00952 109 5YZ 0.02188 -0.01545 0.03475 0.00006 0.00499 96 97 98 99 100 V V V V V Eigenvalues -- 2.63883 2.93750 2.99032 2.99032 3.18677 1 1 C 1S 0.00266 -0.08029 -0.11018 0.01538 0.00055 2 2S -0.12923 0.66473 0.79508 -0.11099 0.06514 3 2PX -0.02769 -0.21311 -0.29448 0.04110 0.04405 4 2PY 0.00507 0.00113 -0.01515 -0.03799 -0.26367 5 2PZ -0.00949 -0.00194 0.01356 -0.02506 0.45690 6 3S 0.06565 0.33027 0.87903 -0.12269 -0.11566 7 3PX 0.11423 -0.24804 -0.33501 0.04677 -0.02416 8 3PY -0.29235 0.01069 -0.01444 -0.00917 -0.16563 9 3PZ 0.39027 -0.01862 0.02155 -0.00941 0.28696 10 4XX -0.05406 -0.40269 -0.58974 0.08232 -0.07376 11 4YY 0.26978 0.04031 0.11248 -0.03261 -0.23318 12 4ZZ -0.11905 0.04345 0.12957 -0.00116 0.27775 13 4XY 0.18531 -0.02701 -0.04926 0.02189 0.15819 14 4XZ -0.25599 0.04677 0.09010 -0.00389 -0.27404 15 4YZ 0.29278 -0.00315 -0.01084 0.01285 -0.50928 16 2 H 1S -0.00371 -0.18070 -0.26782 0.04902 0.23241 17 2S 0.15462 -0.22344 -0.37855 0.07528 0.14399 18 3PX -0.20249 -0.15527 -0.21188 0.03954 0.11280 19 3PY -0.07444 0.40617 0.56720 -0.11913 -0.30326 20 3PZ -0.40353 0.02087 0.02240 0.00061 0.00508 21 3 H 1S -0.01085 -0.18068 -0.27100 0.02616 0.23213 22 2S 0.10211 -0.22346 -0.38466 0.03126 0.14378 23 3PX -0.16448 -0.15524 -0.21458 0.01997 0.11264 24 3PY 0.43013 -0.22152 -0.30814 0.02622 0.14733 25 3PZ -0.19062 -0.34107 -0.48966 0.03185 0.26469 26 4 H 1S -0.04589 -0.17053 -0.25457 0.03555 -0.45091 27 2S -0.28695 -0.18433 -0.39663 0.05535 -0.29059 28 3PX 0.14821 -0.10306 -0.15357 0.02144 -0.14915 29 3PY 0.01856 -0.19716 -0.29197 0.05157 -0.32610 30 3PZ 0.08973 0.34193 0.50973 -0.06495 0.56554 31 5 C 1S -0.00170 -0.08029 0.06841 0.08773 0.00055 32 2S 0.08248 0.66469 -0.49370 -0.63310 0.06517 33 2PX -0.00794 0.07602 -0.02926 -0.09888 -0.25138 34 2PY 0.01573 -0.19897 0.18412 0.21393 -0.05881 35 2PZ 0.00720 -0.00686 0.01125 -0.02174 0.46217 36 3S -0.04188 0.33020 -0.54575 -0.69990 -0.11562 37 3PX 0.40119 0.09695 -0.05778 -0.09115 -0.13962 38 3PY 0.07626 -0.22800 0.20069 0.25119 -0.08541 39 3PZ -0.13188 -0.02445 -0.00435 -0.01570 0.28914 40 4XX -0.14844 0.00002 -0.01614 -0.05791 -0.31842 41 4YY -0.14907 -0.36411 0.32645 0.42856 0.00863 42 4ZZ 0.23580 0.04518 -0.09441 -0.09380 0.28059 43 4XY -0.31491 0.14950 -0.14792 -0.18164 0.05380 44 4XZ -0.10645 -0.01592 0.01642 0.03504 -0.36346 45 4YZ 0.05798 0.03184 -0.04741 -0.04182 -0.44237 46 6 C 1S -0.00096 -0.08029 0.04177 -0.10310 0.00055 47 2S 0.04673 0.66470 -0.30145 0.74407 0.06514 48 2PX -0.00368 0.07601 -0.00108 0.10302 -0.25178 49 2PY -0.00856 0.10569 -0.07399 0.11300 -0.37002 50 2PZ -0.00568 0.16873 -0.09409 0.23062 0.28255 51 3S -0.02375 0.33024 -0.33329 0.82260 -0.11563 52 3PX 0.37901 0.09686 -0.03056 0.10344 -0.13994 53 3PY -0.06216 0.13549 -0.06233 0.13458 -0.20703 54 3PZ -0.07725 0.18503 -0.10748 0.26474 0.21883 55 4XX -0.12833 0.00008 0.00027 0.06015 -0.31843 56 4YY 0.15168 -0.03386 -0.02496 0.00069 -0.12008 57 4ZZ -0.05831 -0.28514 0.15651 -0.38623 0.40933 58 4XY 0.11907 -0.06118 0.04104 -0.07484 0.28744 59 4XZ 0.26680 -0.13727 0.08312 -0.20524 -0.22916 60 4YZ -0.19076 -0.18924 0.11416 -0.28301 -0.35583 61 7 H 1S -0.01305 -0.18068 0.15818 0.22162 0.23219 62 2S -0.21187 -0.22344 0.21942 0.31754 0.14381 63 3PX 0.02110 0.43516 -0.34775 -0.51175 -0.32303 64 3PY 0.23066 -0.00245 0.00254 -0.00450 -0.00143 65 3PZ 0.12257 0.01072 -0.00842 -0.00333 0.01257 66 8 H 1S 0.02928 -0.17050 0.15806 0.20270 -0.45095 67 2S 0.18329 -0.18429 0.24624 0.31579 -0.29063 68 3PX -0.19494 -0.14024 0.12155 0.17238 -0.23951 69 3PY -0.16997 -0.17127 0.15549 0.20536 -0.26339 70 3PZ -0.18667 0.34259 -0.32135 -0.40234 0.56723 71 9 H 1S 0.02233 -0.18068 0.17638 0.20743 0.23235 72 2S 0.04795 -0.22343 0.25447 0.29020 0.14396 73 3PX -0.34762 -0.16056 0.14827 0.16912 0.10446 74 3PY -0.11196 -0.21798 0.19754 0.22970 0.15332 75 3PZ 0.24205 -0.34087 0.32919 0.36354 0.26502 76 10 H 1S 0.01661 -0.17052 0.09651 -0.23825 -0.45085 77 2S 0.10375 -0.18432 0.15041 -0.37116 -0.29055 78 3PX -0.26878 -0.14040 0.06979 -0.19933 -0.23970 79 3PY 0.24947 -0.21047 0.12522 -0.29043 -0.35848 80 3PZ 0.03286 0.31998 -0.18045 0.44589 0.51219 81 11 H 1S -0.01867 -0.18069 0.09147 -0.25644 0.23240 82 2S -0.20318 -0.22342 0.12408 -0.36547 0.14398 83 3PX 0.02383 0.43518 -0.19437 0.58735 -0.32334 84 3PY -0.07407 -0.00815 0.00439 -0.00673 -0.01009 85 3PZ -0.19024 0.00764 -0.00683 -0.00019 0.00743 86 12 H 1S 0.02394 -0.18068 0.11285 -0.24778 0.23207 87 2S 0.11031 -0.22344 0.16528 -0.34877 0.14372 88 3PX -0.23845 -0.16044 0.09622 -0.20312 0.10425 89 3PY -0.11774 0.40427 -0.25161 0.51844 -0.30582 90 3PZ 0.23608 0.01755 -0.00104 0.01727 0.00032 91 13 S 1S 0.00000 0.01490 0.00000 0.00000 0.00020 92 2S 0.00000 -0.10634 0.00000 0.00000 -0.01042 93 2PX -0.01443 0.00489 0.02283 -0.00318 -0.00103 94 2PY 0.00449 0.00738 -0.00668 -0.02031 -0.00156 95 2PZ -0.00292 -0.01281 0.00487 -0.01292 0.00271 96 3S 0.00003 0.41979 0.00000 0.00001 -0.00964 97 3PX 0.07338 -0.01615 -0.08140 0.01135 0.00858 98 3PY -0.02282 -0.02438 0.02382 0.07242 0.01294 99 3PZ 0.01486 0.04230 -0.01737 0.04607 -0.02246 100 4S -0.00003 0.62412 -0.00004 -0.00002 0.24185 101 4PX -0.21499 -0.07240 -0.13392 0.01866 -0.00817 102 4PY 0.06693 -0.10923 0.03916 0.11915 -0.01234 103 4PZ -0.04353 0.18955 -0.02860 0.07578 0.02141 104 5XX 0.01697 -0.21796 0.13014 -0.01818 0.00208 105 5YY -0.01457 -0.22586 -0.08905 -0.08500 -0.00558 106 5ZZ -0.00244 -0.25419 -0.04109 0.10317 -0.03302 107 5XY -0.00051 -0.01078 0.03340 0.05076 -0.01044 108 5XZ 0.00757 0.01870 -0.04037 0.03755 0.01812 109 5YZ -0.00999 0.02822 -0.01227 0.06692 0.02734 101 102 103 104 105 V V V V V Eigenvalues -- 3.20234 3.20235 3.21848 3.22617 3.22617 1 1 C 1S 0.00080 -0.00039 0.00000 0.00006 -0.00024 2 2S -0.10813 0.05304 0.00000 -0.01806 0.06511 3 2PX 0.03900 -0.01912 0.00001 -0.00867 0.03135 4 2PY -0.42663 -0.23231 -0.43065 -0.41280 -0.35724 5 2PZ 0.33633 -0.41994 -0.24846 -0.38238 0.31461 6 3S 0.08949 -0.04393 0.00002 0.02085 -0.07502 7 3PX 0.11347 -0.05566 0.00002 0.00994 -0.03571 8 3PY -0.37509 -0.19482 -0.47393 -0.22192 -0.25573 9 3PZ 0.30426 -0.36797 -0.27337 -0.24341 0.26895 10 4XX -0.01909 0.00938 -0.00002 0.02156 -0.07789 11 4YY -0.36820 -0.22487 -0.40148 -0.38000 -0.31348 12 4ZZ 0.45048 0.18450 0.40149 0.36273 0.37582 13 4XY 0.29301 0.20850 0.35067 0.34446 0.24042 14 4XZ -0.18626 0.29463 0.20226 0.28472 -0.17199 15 4YZ -0.38954 0.46246 0.26849 0.41384 -0.36695 16 2 H 1S 0.37639 0.22442 0.40860 0.34524 0.29964 17 2S 0.31759 0.14228 0.37782 0.25753 0.22988 18 3PX 0.18944 0.11790 0.21936 0.19863 0.15819 19 3PY -0.53162 -0.27611 -0.54010 -0.49325 -0.40675 20 3PZ -0.01471 0.00741 0.01142 -0.01695 -0.00416 21 3 H 1S 0.05287 -0.43521 -0.40869 -0.45018 0.07876 22 2S 0.08180 -0.33839 -0.37794 -0.33906 0.06423 23 3PX 0.02268 -0.22203 -0.21940 -0.25164 0.03316 24 3PY 0.06646 -0.30157 -0.26076 -0.33113 0.04274 25 3PZ 0.08513 -0.50680 -0.47331 -0.53879 0.08418 26 4 H 1S -0.46461 0.22815 0.00008 0.10646 -0.38395 27 2S -0.37081 0.18214 0.00011 0.10022 -0.36158 28 3PX -0.16213 0.07963 0.00004 0.03962 -0.14293 29 3PY -0.30920 0.16077 0.02029 0.05412 -0.29953 30 3PZ 0.54437 -0.26221 0.01154 -0.15594 0.50225 31 5 C 1S -0.00074 -0.00050 0.00000 -0.00024 0.00006 32 2S 0.09996 0.06713 -0.00003 0.06546 -0.01691 33 2PX 0.43121 -0.16397 0.40910 -0.33070 -0.39782 34 2PY 0.13066 -0.07634 0.14800 -0.09878 -0.14934 35 2PZ -0.28505 -0.45854 0.24120 0.32773 -0.37015 36 3S -0.08281 -0.05553 0.00005 -0.07538 0.01948 37 3PX 0.40345 -0.11811 0.45006 -0.21628 -0.22049 38 3PY 0.04602 -0.10984 0.16284 -0.12647 -0.06731 39 3PZ -0.26095 -0.40436 0.26544 0.27650 -0.23476 40 4XX 0.53983 -0.23092 0.54459 -0.42287 -0.52217 41 4YY -0.12422 0.07140 -0.14290 0.03527 0.15797 42 4ZZ -0.47404 0.12030 -0.40169 0.37197 0.36825 43 4XY -0.09350 0.06042 -0.11432 0.08638 0.11235 44 4XZ 0.22357 0.37647 -0.20715 -0.26542 0.30788 45 4YZ 0.25845 0.47411 -0.27652 -0.30584 0.40094 46 6 C 1S -0.00006 0.00089 0.00000 0.00017 0.00017 47 2S 0.00816 -0.12016 0.00003 -0.04736 -0.04821 48 2PX 0.39331 -0.24096 -0.40881 0.48873 -0.17028 49 2PY -0.23370 -0.40934 0.28325 -0.00315 0.45908 50 2PZ -0.02657 0.30275 0.00672 -0.18498 -0.17712 51 3S -0.00673 0.09946 -0.00001 0.05460 0.05556 52 3PX 0.34015 -0.24709 -0.44982 0.29927 -0.07730 53 3PY -0.19662 -0.40796 0.31162 0.02852 0.29342 54 3PZ -0.01882 0.20090 0.00744 -0.18196 -0.17883 55 4XX 0.51281 -0.28543 -0.54441 0.63173 -0.22972 56 4YY -0.48483 -0.13257 0.54452 -0.36713 0.49888 57 4ZZ -0.03275 0.48822 -0.00013 -0.25330 -0.25765 58 4XY 0.19189 0.33393 -0.23641 0.00623 -0.37230 59 4XZ 0.01010 -0.23663 0.00495 0.14914 0.15617 60 4YZ 0.01860 -0.36920 0.00790 0.22656 0.24543 61 7 H 1S -0.40326 0.17179 -0.40892 0.29316 0.35034 62 2S -0.33388 0.09830 -0.37812 0.22506 0.26139 63 3PX 0.59979 -0.22111 0.58284 -0.42646 -0.53926 64 3PY 0.00808 0.01410 -0.01474 0.00450 0.01235 65 3PZ -0.00022 0.01470 -0.02523 0.00614 -0.00429 66 8 H 1S 0.42991 0.28826 0.00017 -0.38574 0.09984 67 2S 0.34316 0.23002 0.00017 -0.36323 0.09405 68 3PX 0.20207 0.14460 -0.01908 -0.21883 0.02929 69 3PY 0.24871 0.17004 -0.00682 -0.24816 0.05435 70 3PZ -0.50542 -0.33346 -0.01156 0.50626 -0.14718 71 9 H 1S 0.00610 -0.43812 0.40875 0.08698 -0.44874 72 2S -0.03562 -0.34614 0.37793 0.07041 -0.33789 73 3PX -0.02667 -0.22124 0.17778 0.03453 -0.23319 74 3PY -0.00177 -0.30898 0.28981 0.05101 -0.34290 75 3PZ -0.01566 -0.51327 0.47395 0.09402 -0.53742 76 10 H 1S 0.03465 -0.51645 0.00013 0.27932 0.28425 77 2S 0.02762 -0.41218 0.00014 0.26304 0.26764 78 3PX 0.00905 -0.24860 0.01925 0.17269 0.13799 79 3PY 0.03017 -0.37145 -0.01318 0.21723 0.24720 80 3PZ -0.03761 0.56300 -0.00050 -0.33953 -0.34487 81 11 H 1S -0.38250 0.21388 0.40873 -0.43204 0.14907 82 2S -0.28197 0.20400 0.37792 -0.32777 0.10800 83 3PX 0.54170 -0.33917 -0.58253 0.64372 -0.24226 84 3PY 0.01314 0.01522 -0.02902 0.00759 0.00185 85 3PZ -0.00034 0.00845 -0.00029 0.00752 -0.01067 86 12 H 1S 0.35048 0.26327 -0.40885 0.15675 -0.42922 87 2S 0.25214 0.23992 -0.37809 0.11378 -0.32573 88 3PX 0.15867 0.15640 -0.17770 0.09055 -0.21743 89 3PY -0.46527 -0.37801 0.55562 -0.23663 0.60077 90 3PZ -0.01161 -0.00099 0.01294 -0.01652 0.02160 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX -0.00031 0.00015 0.00000 0.00062 -0.00223 94 2PY 0.00019 0.00026 0.00000 -0.00213 -0.00020 95 2PZ -0.00001 0.00020 -0.00001 -0.00099 -0.00096 96 3S -0.00001 0.00001 -0.00004 0.00004 -0.00001 97 3PX -0.00280 0.00138 -0.00001 -0.00446 0.01605 98 3PY 0.00173 0.00232 -0.00002 0.01539 0.00142 99 3PZ -0.00008 0.00187 0.00003 0.00717 0.00695 100 4S 0.00001 0.00002 0.00001 -0.00003 -0.00002 101 4PX -0.03063 0.01511 -0.00001 0.03115 -0.11237 102 4PY 0.01886 0.02543 0.00000 -0.10767 -0.00984 103 4PZ -0.00082 0.02043 0.00004 -0.05017 -0.04859 104 5XX -0.04325 0.02122 0.00000 -0.00990 0.03562 105 5YY 0.04083 0.01541 0.00000 0.02380 -0.02098 106 5ZZ 0.00243 -0.03664 0.00004 -0.01394 -0.01463 107 5XY -0.01687 -0.01997 0.00001 -0.02836 -0.00942 108 5XZ 0.00345 -0.01796 -0.00001 -0.01728 -0.00212 109 5YZ 0.00097 -0.02420 -0.00001 -0.00686 -0.01864 106 107 108 109 V V V V Eigenvalues -- 3.70238 4.20644 4.24003 4.24003 1 1 C 1S -0.06686 0.27672 -0.36505 0.17652 2 2S 0.33295 -1.47910 1.95054 -0.94323 3 2PX 0.05673 -0.10260 0.08380 -0.04052 4 2PY 0.00123 -0.00349 -0.00091 -0.01902 5 2PZ -0.00213 0.00604 -0.01605 -0.00346 6 3S 0.12767 -1.73184 1.80074 -0.87071 7 3PX 0.01743 -0.38207 0.26093 -0.12617 8 3PY 0.02912 -0.00190 0.04499 0.19071 9 3PZ -0.05054 0.00316 0.11450 0.06723 10 4XX -0.06823 0.97822 -1.31297 0.63491 11 4YY -0.37856 1.19501 -1.59367 0.77101 12 4ZZ -0.38594 1.19894 -1.59285 0.76990 13 4XY 0.02518 -0.00459 0.01876 -0.00970 14 4XZ -0.04363 0.00794 -0.03308 0.01563 15 4YZ 0.00734 -0.00392 -0.00120 0.00036 16 2 H 1S 0.09636 -0.13637 0.18960 -0.11590 17 2S -0.04956 0.17094 -0.27926 -0.03709 18 3PX 0.01825 -0.06356 0.05724 -0.06192 19 3PY -0.09231 0.18136 -0.25542 0.13804 20 3PZ 0.00375 0.00059 -0.02839 -0.00616 21 3 H 1S 0.09636 -0.13637 0.20859 -0.07668 22 2S -0.04957 0.17088 -0.14431 0.24200 23 3PX 0.01825 -0.06355 0.08406 -0.00639 24 3PY 0.04300 -0.09136 0.14475 -0.07992 25 3PZ 0.08177 -0.15669 0.22451 -0.08603 26 4 H 1S 0.11371 -0.13492 0.17187 -0.08310 27 2S -0.02130 0.10843 -0.31508 0.15225 28 3PX 0.01824 -0.06952 0.02558 -0.01239 29 3PY 0.04944 -0.09826 0.11177 -0.09032 30 3PZ -0.08574 0.17039 -0.22670 0.08873 31 5 C 1S -0.06687 0.27667 0.02965 -0.40444 32 2S 0.33297 -1.47881 -0.15843 2.16103 33 2PX -0.01887 0.03299 -0.01467 -0.02723 34 2PY 0.05356 -0.09731 -0.01258 0.08926 35 2PZ -0.00085 0.00375 -0.00899 -0.01161 36 3S 0.12771 -1.73160 -0.14630 1.99510 37 3PX 0.01996 0.13287 0.19135 -0.12648 38 3PY 0.02740 -0.35817 0.04687 0.25923 39 3PZ -0.05058 -0.00549 0.10091 0.08868 40 4XX -0.35359 1.17026 0.12807 -1.73873 41 4YY -0.09144 1.00223 0.10826 -1.48044 42 4ZZ -0.38774 1.19901 0.12913 -1.76586 43 4XY -0.10037 0.07924 0.00727 -0.10354 44 4XZ 0.01981 -0.00446 -0.00081 0.00940 45 4YZ -0.03060 0.00065 0.00162 -0.02707 46 6 C 1S -0.06686 0.27670 0.33543 0.22786 47 2S 0.33296 -1.47895 -1.79230 -1.21753 48 2PX -0.01886 0.03298 0.01222 0.02840 49 2PY -0.02612 0.04556 0.03596 0.01051 50 2PZ -0.04676 0.08608 0.06906 0.04657 51 3S 0.12768 -1.73171 -1.65467 -1.12399 52 3PX 0.01995 0.13271 0.21793 -0.07141 53 3PY 0.03004 0.18445 0.09315 0.21529 54 3PZ -0.04905 0.30715 0.14726 0.10363 55 4XX -0.35362 1.17041 1.44246 0.97915 56 4YY -0.33618 1.15012 1.42153 0.96637 57 4ZZ -0.14293 1.05131 1.27047 0.86305 58 4XY 0.03317 -0.03587 -0.03617 -0.02486 59 4XZ 0.09672 -0.07077 -0.07803 -0.05326 60 4YZ 0.13324 -0.09828 -0.10755 -0.07286 61 7 H 1S 0.09635 -0.13633 -0.03789 0.21899 62 2S -0.04958 0.17084 -0.13741 -0.24601 63 3PX -0.09271 0.19206 0.04453 -0.29711 64 3PY -0.01553 0.00443 -0.02182 -0.03011 65 3PZ 0.00566 -0.00383 -0.01756 -0.01770 66 8 H 1S 0.11372 -0.13489 -0.01397 0.19042 67 2S -0.02130 0.10839 0.02567 -0.34899 68 3PX 0.03784 -0.06348 -0.03933 0.11275 69 3PY 0.03584 -0.10234 -0.01700 0.07872 70 3PZ -0.08609 0.17031 -0.00039 -0.24495 71 9 H 1S 0.09636 -0.13634 0.00556 0.22217 72 2S -0.04957 0.17090 0.17177 -0.22331 73 3PX 0.03572 -0.06673 -0.02838 0.13071 74 3PY 0.03094 -0.08919 0.01596 0.12938 75 3PZ 0.08146 -0.15655 0.00363 0.23952 76 10 H 1S 0.11371 -0.13490 -0.15791 -0.10729 77 2S -0.02130 0.10842 0.28940 0.19672 78 3PX 0.03788 -0.06358 -0.11287 -0.03923 79 3PY 0.05649 -0.09599 -0.12964 -0.11399 80 3PZ -0.07418 0.17394 0.15868 0.10714 81 11 H 1S 0.09636 -0.13635 -0.19519 -0.10624 82 2S -0.04955 0.17095 0.10752 0.26038 83 3PX -0.09272 0.19207 0.26054 0.14957 84 3PY 0.00291 0.00102 -0.00767 -0.03941 85 3PZ 0.01624 -0.00569 -0.00712 -0.01850 86 12 H 1S 0.09635 -0.13635 -0.17071 -0.14230 87 2S -0.04958 0.17084 0.28178 0.00397 88 3PX 0.03569 -0.06669 -0.12002 -0.05887 89 3PY -0.08600 0.18023 0.20639 0.17769 90 3PZ 0.01410 -0.00139 -0.01392 0.00429 91 13 S 1S 0.15779 0.03930 0.00000 0.00000 92 2S -0.74380 -0.25683 -0.00001 0.00002 93 2PX -0.00509 -0.00293 0.00234 -0.00113 94 2PY -0.00768 -0.00442 0.00065 0.00233 95 2PZ 0.01332 0.00766 0.00127 0.00091 96 3S 5.97279 1.49702 0.00008 -0.00014 97 3PX 0.02931 -0.00067 0.09153 -0.04428 98 3PY 0.04425 -0.00100 0.02529 0.09084 99 3PZ -0.07677 0.00174 0.04953 0.03544 100 4S -0.12899 2.05392 0.00008 -0.00018 101 4PX -0.04165 -0.25697 0.26315 -0.12729 102 4PY -0.06283 -0.38768 0.07270 0.26125 103 4PZ 0.10904 0.67277 0.14244 0.10184 104 5XX -2.62090 -0.78280 -0.00175 0.00089 105 5YY -2.61634 -0.78769 0.00575 0.00238 106 5ZZ -2.59991 -0.80521 -0.00411 -0.00306 107 5XY 0.00625 -0.00666 0.00868 0.00645 108 5XZ -0.01084 0.01157 -0.00541 0.00876 109 5YZ -0.01636 0.01745 0.00450 -0.00559 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05304 2 2S -0.05812 0.31054 3 2PX 0.01420 -0.02817 0.31809 4 2PY 0.00065 -0.00192 -0.00743 0.43200 5 2PZ -0.00113 0.00333 0.01288 0.00062 0.43128 6 3S -0.19492 0.31288 0.00166 0.00307 -0.00533 7 3PX -0.00972 0.00988 0.14027 -0.00332 0.00576 8 3PY 0.00068 -0.00146 -0.00535 0.21312 0.00413 9 3PZ -0.00118 0.00254 0.00927 0.00413 0.20835 10 4XX -0.01550 -0.00702 0.02248 0.00124 -0.00215 11 4YY -0.01456 -0.00679 -0.00805 0.01596 0.00085 12 4ZZ -0.01460 -0.00675 -0.00642 -0.01684 0.00067 13 4XY -0.00002 -0.00010 0.00181 -0.00597 -0.00108 14 4XZ 0.00004 0.00017 -0.00314 -0.00108 -0.00473 15 4YZ 0.00004 -0.00003 -0.00163 -0.00017 -0.01878 16 2 H 1S -0.05857 0.11370 -0.08910 0.25239 0.00364 17 2S -0.01233 0.03314 -0.06757 0.16867 0.00206 18 3PX -0.00191 0.00359 0.00379 0.00645 0.00029 19 3PY 0.00555 -0.01007 0.00505 -0.00533 -0.00002 20 3PZ 0.00011 -0.00011 0.00009 -0.00004 0.00711 21 3 H 1S -0.05857 0.11370 -0.08908 -0.12959 -0.21661 22 2S -0.01233 0.03314 -0.06756 -0.08629 -0.14494 23 3PX -0.00191 0.00359 0.00379 -0.00349 -0.00544 24 3PY -0.00287 0.00514 -0.00261 0.00396 -0.00542 25 3PZ -0.00475 0.00866 -0.00432 -0.00540 -0.00218 26 4 H 1S -0.05865 0.11479 -0.05196 -0.13100 0.22719 27 2S -0.01060 0.03028 -0.05078 -0.09291 0.16113 28 3PX -0.00115 0.00221 0.00486 -0.00252 0.00438 29 3PY -0.00283 0.00518 -0.00177 0.00357 0.00593 30 3PZ 0.00490 -0.00898 0.00308 0.00593 -0.00330 31 5 C 1S -0.00162 0.00325 0.00622 -0.00946 0.00118 32 2S 0.00325 -0.00581 -0.01071 0.01632 -0.00046 33 2PX -0.01101 0.01903 0.04610 -0.02370 -0.00220 34 2PY 0.00246 -0.00426 -0.02984 0.02600 -0.00089 35 2PZ 0.00147 -0.00096 -0.00189 -0.00121 -0.01335 36 3S 0.00188 -0.00695 -0.03376 0.06724 -0.01602 37 3PX -0.00588 0.00878 0.02136 -0.00479 -0.00132 38 3PY -0.00147 0.00031 -0.02892 0.03344 -0.00842 39 3PZ -0.00015 0.00046 -0.00096 -0.00548 -0.02149 40 4XX -0.00142 0.00243 0.00683 -0.00328 -0.00027 41 4YY 0.00038 -0.00107 -0.00463 0.00251 0.00023 42 4ZZ 0.00028 -0.00053 -0.00141 -0.00035 0.00052 43 4XY 0.00022 -0.00028 -0.00392 -0.00011 0.00043 44 4XZ 0.00001 -0.00009 0.00018 0.00021 -0.00032 45 4YZ -0.00035 0.00070 0.00187 0.00006 -0.00061 46 6 C 1S -0.00162 0.00325 0.00621 0.00372 0.00877 47 2S 0.00325 -0.00581 -0.01071 -0.00779 -0.01435 48 2PX -0.01101 0.01903 0.04609 0.01379 0.01941 49 2PY -0.00251 0.00297 0.01660 -0.00436 0.01639 50 2PZ -0.00140 0.00321 0.02487 0.01671 0.01702 51 3S 0.00189 -0.00695 -0.03375 -0.01985 -0.06622 52 3PX -0.00588 0.00878 0.02135 0.00353 0.00349 53 3PY 0.00087 -0.00055 0.01534 -0.01370 0.02185 54 3PZ 0.00120 -0.00004 0.02453 0.01891 0.02566 55 4XX -0.00142 0.00243 0.00683 0.00188 0.00270 56 4YY 0.00004 -0.00014 -0.00081 -0.00020 -0.00037 57 4ZZ 0.00062 -0.00146 -0.00522 -0.00154 -0.00113 58 4XY -0.00012 0.00022 0.00181 0.00001 0.00014 59 4XZ -0.00019 0.00020 0.00349 0.00036 -0.00044 60 4YZ -0.00013 0.00008 -0.00069 -0.00035 -0.00149 61 7 H 1S -0.00725 0.01255 0.03736 -0.01310 -0.00251 62 2S -0.00528 0.01070 0.04609 -0.02337 -0.00329 63 3PX -0.00007 0.00002 -0.00024 -0.00009 0.00012 64 3PY 0.00020 -0.00023 -0.00143 0.00033 0.00014 65 3PZ 0.00002 0.00001 0.00019 0.00011 -0.00012 66 8 H 1S 0.00440 -0.00721 -0.01649 0.00416 -0.00266 67 2S 0.00230 -0.00543 -0.02421 -0.00153 0.01346 68 3PX 0.00015 -0.00011 0.00067 0.00024 -0.00060 69 3PY -0.00008 0.00009 -0.00020 0.00033 0.00023 70 3PZ -0.00009 0.00026 0.00058 -0.00055 0.00015 71 9 H 1S 0.00184 -0.00396 -0.00683 0.00506 0.00446 72 2S -0.00143 0.00079 -0.00978 -0.00070 -0.00796 73 3PX 0.00004 0.00005 0.00085 -0.00002 0.00038 74 3PY -0.00004 -0.00005 -0.00045 0.00027 -0.00018 75 3PZ 0.00005 -0.00020 -0.00050 0.00047 0.00000 76 10 H 1S 0.00440 -0.00721 -0.01650 0.00021 -0.00493 77 2S 0.00230 -0.00543 -0.02423 -0.01090 0.00807 78 3PX 0.00016 -0.00011 0.00067 0.00040 -0.00051 79 3PY 0.00012 -0.00027 -0.00040 0.00006 -0.00039 80 3PZ 0.00003 0.00005 0.00046 0.00039 0.00042 81 11 H 1S -0.00725 0.01255 0.03736 0.00875 0.01008 82 2S -0.00528 0.01070 0.04608 0.01459 0.01857 83 3PX -0.00007 0.00002 -0.00024 -0.00006 0.00014 84 3PY -0.00012 0.00010 0.00055 0.00011 0.00024 85 3PZ -0.00016 0.00021 0.00134 0.00027 0.00011 86 12 H 1S 0.00184 -0.00396 -0.00682 -0.00640 -0.00214 87 2S -0.00143 0.00079 -0.00976 0.00723 -0.00338 88 3PX 0.00004 0.00005 0.00086 -0.00032 0.00021 89 3PY -0.00002 0.00020 0.00066 0.00019 0.00051 90 3PZ 0.00006 -0.00006 0.00014 -0.00013 0.00007 91 13 S 1S -0.00044 0.00043 0.01317 -0.00008 0.00014 92 2S 0.00206 -0.00168 -0.05836 0.00164 -0.00286 93 2PX -0.02390 0.04126 0.15692 0.01010 -0.01751 94 2PY -0.00236 0.00594 0.01380 -0.00430 -0.00446 95 2PZ 0.00410 -0.01029 -0.02392 -0.00446 0.00087 96 3S 0.00218 -0.01589 0.11439 0.00077 -0.00132 97 3PX 0.05466 -0.10483 -0.41056 -0.02525 0.04377 98 3PY 0.00616 -0.01513 -0.03711 0.00265 0.01204 99 3PZ -0.01068 0.02624 0.06431 0.01204 -0.01129 100 4S 0.03714 -0.05107 0.02784 -0.03621 0.06281 101 4PX -0.00817 0.00783 -0.09512 -0.01393 0.02416 102 4PY 0.00049 -0.00570 -0.02934 0.02216 0.01202 103 4PZ -0.00085 0.00990 0.05090 0.01201 0.00824 104 5XX -0.01394 0.02561 0.04143 0.00415 -0.00719 105 5YY 0.00512 -0.01048 -0.02151 0.00447 0.00197 106 5ZZ 0.00434 -0.00882 -0.01697 -0.00606 0.00077 107 5XY -0.00172 0.00324 0.01017 -0.03187 -0.00262 108 5XZ 0.00299 -0.00562 -0.01762 -0.00262 -0.02884 109 5YZ 0.00078 -0.00165 -0.00453 -0.00072 -0.00527 6 7 8 9 10 6 3S 0.34363 7 3PX 0.03172 0.06760 8 3PY 0.00160 -0.00219 0.10629 9 3PZ -0.00278 0.00380 0.00362 0.10210 10 4XX -0.00423 0.00926 0.00048 -0.00084 0.00192 11 4YY -0.00645 -0.00396 0.00786 0.00050 -0.00027 12 4ZZ -0.00664 -0.00321 -0.00819 0.00007 -0.00029 13 4XY 0.00017 0.00087 -0.00273 -0.00061 0.00011 14 4XZ -0.00030 -0.00150 -0.00061 -0.00202 -0.00020 15 4YZ 0.00019 -0.00075 -0.00028 -0.00896 0.00002 16 2 H 1S 0.11240 -0.03145 0.12427 0.00374 -0.00675 17 2S 0.02847 -0.02814 0.08205 0.00249 -0.00454 18 3PX 0.00417 0.00198 0.00316 0.00027 0.00024 19 3PY -0.01009 0.00150 -0.00263 -0.00004 0.00046 20 3PZ -0.00026 0.00003 0.00004 0.00342 -0.00004 21 3 H 1S 0.11240 -0.03144 -0.06550 -0.10568 -0.00675 22 2S 0.02847 -0.02813 -0.04327 -0.06976 -0.00454 23 3PX 0.00417 0.00198 -0.00182 -0.00260 0.00024 24 3PY 0.00528 -0.00078 0.00190 -0.00258 -0.00020 25 3PZ 0.00860 -0.00128 -0.00266 -0.00112 -0.00042 26 4 H 1S 0.10755 -0.01461 -0.06215 0.10778 -0.00729 27 2S 0.02115 -0.02049 -0.04299 0.07455 -0.00551 28 3PX 0.00246 0.00227 -0.00126 0.00218 0.00027 29 3PY 0.00517 -0.00040 0.00182 0.00290 -0.00022 30 3PZ -0.00896 0.00069 0.00290 -0.00153 0.00038 31 5 C 1S 0.00188 0.00069 -0.00601 -0.00026 0.00001 32 2S -0.00695 -0.00279 0.00832 0.00065 -0.00045 33 2PX 0.07444 0.04275 0.00337 -0.00620 0.00205 34 2PY -0.00763 -0.02067 0.01184 -0.00184 -0.00019 35 2PZ -0.01786 -0.00921 -0.00374 -0.02127 -0.00014 36 3S -0.00532 -0.01066 0.03143 -0.00531 -0.00194 37 3PX 0.03305 0.01861 0.00567 -0.00319 0.00113 38 3PY 0.00119 -0.01367 0.01575 -0.00433 -0.00133 39 3PZ -0.00605 -0.00398 -0.00411 -0.01795 -0.00001 40 4XX 0.00549 0.00424 -0.00108 -0.00026 0.00036 41 4YY -0.00294 -0.00333 0.00100 0.00010 -0.00011 42 4ZZ -0.00216 -0.00105 -0.00052 0.00036 -0.00015 43 4XY 0.00014 -0.00125 0.00027 0.00006 -0.00034 44 4XZ 0.00051 0.00036 0.00018 0.00037 0.00002 45 4YZ 0.00136 0.00114 0.00008 0.00029 0.00010 46 6 C 1S 0.00189 0.00069 0.00324 0.00507 0.00001 47 2S -0.00695 -0.00279 -0.00474 -0.00687 -0.00045 48 2PX 0.07443 0.04274 0.00368 -0.00603 0.00205 49 2PY 0.01928 0.01834 -0.01537 0.01201 0.00022 50 2PZ -0.00233 0.01327 0.01394 0.00594 0.00009 51 3S -0.00532 -0.01066 -0.01117 -0.02986 -0.00194 52 3PX 0.03304 0.01860 -0.00009 -0.00651 0.00113 53 3PY 0.00464 0.01031 -0.01314 0.01263 0.00068 54 3PZ -0.00406 0.00984 0.01242 0.01094 0.00114 55 4XX 0.00549 0.00424 0.00077 0.00080 0.00036 56 4YY -0.00134 -0.00077 -0.00041 0.00033 -0.00006 57 4ZZ -0.00376 -0.00361 -0.00024 -0.00050 -0.00020 58 4XY -0.00051 0.00032 0.00044 0.00008 0.00015 59 4XZ 0.00013 0.00126 -0.00004 0.00019 0.00031 60 4YZ 0.00028 -0.00058 -0.00041 -0.00069 0.00007 61 7 H 1S 0.04862 0.03197 0.00279 -0.00382 0.00185 62 2S 0.03892 0.03202 -0.00575 -0.00352 0.00244 63 3PX -0.00097 -0.00059 -0.00033 0.00012 -0.00001 64 3PY -0.00014 -0.00070 0.00021 -0.00002 -0.00006 65 3PZ -0.00018 -0.00002 0.00001 -0.00031 0.00001 66 8 H 1S -0.02886 -0.01413 -0.00221 -0.00780 -0.00126 67 2S -0.02288 -0.01602 -0.00269 0.00098 -0.00192 68 3PX 0.00049 0.00056 0.00029 -0.00048 0.00003 69 3PY -0.00057 -0.00039 0.00002 -0.00003 0.00001 70 3PZ 0.00090 0.00038 -0.00011 0.00009 0.00004 71 9 H 1S -0.00690 -0.00064 0.00140 0.01151 -0.00068 72 2S -0.00059 -0.00258 -0.00067 0.00218 -0.00086 73 3PX 0.00097 0.00081 0.00023 0.00025 0.00004 74 3PY -0.00015 -0.00021 0.00006 0.00018 -0.00001 75 3PZ -0.00058 -0.00021 0.00015 0.00016 -0.00004 76 10 H 1S -0.02886 -0.01414 0.00786 -0.00198 -0.00126 77 2S -0.02289 -0.01602 0.00050 0.00283 -0.00192 78 3PX 0.00049 0.00056 0.00027 -0.00049 0.00003 79 3PY -0.00049 -0.00013 0.00001 -0.00011 -0.00004 80 3PZ 0.00094 0.00053 -0.00002 0.00010 0.00002 81 11 H 1S 0.04861 0.03197 0.00192 -0.00433 0.00185 82 2S 0.03892 0.03201 0.00595 0.00321 0.00244 83 3PX -0.00097 -0.00059 0.00006 0.00035 -0.00001 84 3PY 0.00023 0.00037 -0.00018 0.00024 0.00002 85 3PZ 0.00004 0.00060 0.00021 0.00009 0.00006 86 12 H 1S -0.00689 -0.00063 -0.01067 0.00455 -0.00068 87 2S -0.00058 -0.00257 -0.00157 0.00167 -0.00086 88 3PX 0.00097 0.00081 -0.00033 -0.00007 0.00004 89 3PY 0.00058 0.00029 0.00028 0.00002 0.00004 90 3PZ -0.00016 0.00008 0.00005 -0.00006 -0.00001 91 13 S 1S -0.00772 -0.00195 0.00077 -0.00134 0.00201 92 2S 0.03186 0.00422 -0.00216 0.00375 -0.00924 93 2PX 0.07029 0.07660 0.00271 -0.00470 0.01316 94 2PY 0.00405 0.00475 -0.00531 -0.00072 0.00133 95 2PZ -0.00702 -0.00823 -0.00072 -0.00448 -0.00231 96 3S -0.06041 0.00681 0.00410 -0.00711 0.01630 97 3PX -0.14908 -0.19657 -0.00728 0.01262 -0.02579 98 3PY -0.01223 -0.01248 0.00965 0.00228 -0.00299 99 3PZ 0.02119 0.02161 0.00227 0.00701 0.00519 100 4S -0.08504 -0.01268 -0.01429 0.02480 0.00483 101 4PX 0.00416 -0.04096 -0.00447 0.00776 -0.00663 102 4PY -0.00627 -0.01176 0.01300 0.00376 -0.00204 103 4PZ 0.01087 0.02039 0.00376 0.00864 0.00354 104 5XX 0.03627 0.02292 0.00238 -0.00412 0.00241 105 5YY -0.01511 -0.01140 0.00062 0.00153 -0.00120 106 5ZZ -0.01362 -0.00951 -0.00200 0.00087 -0.00105 107 5XY 0.00317 0.00473 -0.01664 -0.00137 0.00048 108 5XZ -0.00550 -0.00820 -0.00137 -0.01505 -0.00083 109 5YZ -0.00148 -0.00189 -0.00039 -0.00107 -0.00015 11 12 13 14 15 11 4YY 0.00110 12 4ZZ -0.00016 0.00111 13 4XY -0.00031 0.00022 0.00031 14 4XZ 0.00006 0.00008 -0.00006 0.00037 15 4YZ -0.00001 -0.00001 0.00001 0.00029 0.00085 16 2 H 1S 0.00918 -0.01041 -0.00432 0.00024 0.00011 17 2S 0.00735 -0.00597 -0.00348 0.00037 0.00020 18 3PX 0.00006 -0.00041 -0.00004 -0.00006 -0.00003 19 3PY -0.00011 0.00031 0.00010 -0.00003 -0.00001 20 3PZ 0.00002 0.00002 -0.00002 -0.00009 -0.00031 21 3 H 1S -0.00541 0.00418 0.00195 0.00386 0.00986 22 2S -0.00248 0.00386 0.00142 0.00320 0.00677 23 3PX -0.00032 -0.00004 0.00007 0.00001 0.00022 24 3PY 0.00009 -0.00022 -0.00006 0.00007 0.00024 25 3PZ -0.00027 0.00012 0.00007 0.00008 0.00011 26 4 H 1S -0.00531 0.00453 0.00125 -0.00217 -0.00981 27 2S -0.00251 0.00476 0.00140 -0.00243 -0.00726 28 3PX -0.00025 -0.00005 0.00003 -0.00005 -0.00020 29 3PY 0.00008 -0.00020 -0.00008 -0.00006 -0.00025 30 3PZ 0.00032 -0.00012 -0.00006 -0.00001 0.00013 31 5 C 1S -0.00106 0.00029 0.00085 -0.00032 -0.00016 32 2S 0.00183 -0.00055 -0.00155 0.00066 0.00024 33 2PX -0.00356 0.00020 0.00458 -0.00060 -0.00027 34 2PY 0.00201 -0.00148 -0.00611 0.00145 0.00106 35 2PZ 0.00017 0.00049 0.00031 -0.00040 -0.00052 36 3S 0.00449 -0.00217 -0.00309 0.00103 0.00115 37 3PX -0.00154 -0.00010 0.00228 -0.00031 -0.00015 38 3PY 0.00216 -0.00118 -0.00322 0.00083 0.00089 39 3PZ -0.00013 0.00035 0.00009 0.00017 0.00045 40 4XX -0.00039 -0.00004 0.00024 -0.00003 -0.00001 41 4YY 0.00023 -0.00006 -0.00038 0.00006 0.00005 42 4ZZ 0.00005 0.00010 0.00011 -0.00005 -0.00005 43 4XY 0.00008 0.00015 0.00023 -0.00002 -0.00004 44 4XZ 0.00000 -0.00003 -0.00001 -0.00001 0.00005 45 4YZ -0.00004 -0.00008 0.00000 0.00027 0.00011 46 6 C 1S -0.00017 -0.00061 -0.00016 -0.00090 -0.00075 47 2S 0.00023 0.00105 0.00021 0.00167 0.00132 48 2PX -0.00095 -0.00242 -0.00178 -0.00426 -0.00202 49 2PY -0.00012 -0.00072 -0.00107 -0.00261 -0.00078 50 2PZ -0.00016 0.00002 -0.00147 -0.00543 -0.00218 51 3S 0.00036 0.00196 0.00066 0.00320 0.00391 52 3PX -0.00057 -0.00107 -0.00088 -0.00213 -0.00079 53 3PY -0.00065 -0.00004 -0.00028 -0.00162 -0.00105 54 3PZ 0.00001 -0.00074 -0.00087 -0.00277 -0.00184 55 4XX -0.00014 -0.00030 -0.00010 -0.00022 -0.00018 56 4YY 0.00006 0.00001 -0.00015 0.00011 0.00006 57 4ZZ 0.00004 0.00021 0.00027 0.00014 0.00006 58 4XY -0.00006 -0.00003 0.00003 0.00010 0.00000 59 4XZ -0.00008 -0.00013 0.00009 0.00018 0.00007 60 4YZ 0.00001 -0.00006 -0.00004 0.00031 0.00015 61 7 H 1S -0.00207 -0.00024 0.00241 -0.00017 -0.00006 62 2S -0.00262 -0.00006 0.00215 -0.00036 -0.00008 63 3PX 0.00000 0.00001 -0.00004 -0.00001 -0.00001 64 3PY 0.00005 0.00000 -0.00011 0.00003 0.00001 65 3PZ 0.00000 0.00000 0.00001 -0.00002 -0.00002 66 8 H 1S 0.00123 0.00069 0.00031 -0.00069 -0.00068 67 2S 0.00077 0.00122 0.00108 -0.00161 -0.00143 68 3PX -0.00002 -0.00001 0.00008 -0.00003 0.00000 69 3PY 0.00005 -0.00002 -0.00012 0.00005 0.00000 70 3PZ -0.00007 0.00000 0.00001 0.00000 0.00000 71 9 H 1S 0.00086 -0.00004 0.00022 0.00052 0.00028 72 2S 0.00035 0.00023 0.00062 0.00086 0.00072 73 3PX -0.00003 -0.00001 0.00007 0.00000 -0.00001 74 3PY 0.00004 -0.00003 -0.00012 0.00001 0.00003 75 3PZ 0.00006 0.00000 0.00001 0.00001 0.00000 76 10 H 1S 0.00032 0.00160 0.00044 -0.00062 -0.00006 77 2S 0.00003 0.00195 0.00085 -0.00174 -0.00094 78 3PX -0.00001 -0.00002 -0.00001 -0.00008 0.00000 79 3PY 0.00002 0.00004 -0.00001 -0.00006 0.00001 80 3PZ 0.00000 -0.00005 -0.00002 -0.00011 -0.00005 81 11 H 1S -0.00075 -0.00157 -0.00106 -0.00217 -0.00095 82 2S -0.00076 -0.00191 -0.00076 -0.00205 -0.00132 83 3PX 0.00000 0.00000 0.00003 0.00003 -0.00001 84 3PY 0.00000 -0.00003 -0.00002 -0.00004 -0.00001 85 3PZ -0.00003 -0.00002 -0.00001 -0.00010 -0.00003 86 12 H 1S 0.00040 0.00043 -0.00056 0.00007 0.00059 87 2S 0.00080 -0.00022 -0.00105 -0.00010 0.00042 88 3PX -0.00003 -0.00001 -0.00004 -0.00007 -0.00002 89 3PY -0.00002 -0.00004 -0.00002 -0.00005 -0.00005 90 3PZ -0.00001 0.00002 -0.00005 -0.00010 -0.00003 91 13 S 1S -0.00032 -0.00016 0.00050 -0.00086 -0.00016 92 2S 0.00207 0.00124 -0.00222 0.00384 0.00083 93 2PX -0.00487 -0.00501 0.00104 -0.00179 0.00014 94 2PY -0.00025 -0.00066 -0.00507 0.00095 0.00086 95 2PZ 0.00004 0.00154 0.00095 -0.00617 -0.00123 96 3S -0.00570 -0.00388 0.00461 -0.00799 -0.00182 97 3PX 0.01179 0.01227 -0.00186 0.00322 -0.00048 98 3PY -0.00043 0.00280 0.01133 -0.00255 -0.00203 99 3PZ -0.00028 -0.00382 -0.00255 0.01428 0.00422 100 4S -0.00221 0.00183 0.00279 -0.00484 -0.00403 101 4PX 0.00159 0.00264 0.00027 -0.00046 -0.00105 102 4PY 0.00121 0.00040 0.00261 -0.00189 -0.00119 103 4PZ -0.00037 -0.00243 -0.00189 0.00480 0.00091 104 5XX -0.00157 -0.00159 0.00047 -0.00081 0.00001 105 5YY 0.00118 0.00035 -0.00122 0.00017 0.00011 106 5ZZ 0.00042 0.00093 0.00051 0.00107 0.00020 107 5XY -0.00148 0.00097 0.00071 0.00007 0.00007 108 5XZ 0.00038 0.00050 0.00007 0.00063 0.00133 109 5YZ 0.00004 0.00014 0.00053 0.00039 0.00038 16 17 18 19 20 16 2 H 1S 0.20877 17 2S 0.12718 0.08517 18 3PX 0.00409 0.00201 0.00020 19 3PY -0.00786 -0.00399 -0.00014 0.00045 20 3PZ 0.00001 0.00004 0.00000 0.00000 0.00012 21 3 H 1S -0.01686 -0.02471 -0.00170 -0.00314 -0.00360 22 2S -0.02471 -0.01939 -0.00176 -0.00081 -0.00241 23 3PX -0.00170 -0.00176 0.00004 -0.00002 -0.00009 24 3PY 0.00469 0.00249 0.00009 -0.00025 -0.00009 25 3PZ 0.00091 -0.00050 -0.00003 -0.00027 -0.00004 26 4 H 1S -0.02123 -0.02911 -0.00112 -0.00276 0.00373 27 2S -0.03111 -0.02506 -0.00160 -0.00050 0.00271 28 3PX -0.00174 -0.00161 0.00005 0.00002 0.00007 29 3PY 0.00441 0.00228 0.00010 -0.00023 0.00010 30 3PZ -0.00049 0.00086 0.00001 0.00025 -0.00005 31 5 C 1S -0.00725 -0.00528 0.00021 0.00000 0.00002 32 2S 0.01255 0.01070 -0.00022 -0.00007 0.00002 33 2PX -0.02547 -0.03817 0.00077 0.00029 0.00002 34 2PY 0.03038 0.03494 -0.00105 -0.00068 0.00023 35 2PZ -0.00146 -0.00188 0.00005 0.00015 -0.00011 36 3S 0.04862 0.03892 0.00020 -0.00095 -0.00020 37 3PX -0.00873 -0.01673 0.00045 0.00006 0.00000 38 3PY 0.03095 0.02798 -0.00030 -0.00083 -0.00001 39 3PZ -0.00314 -0.00271 -0.00008 0.00010 -0.00031 40 4XX -0.00296 -0.00321 0.00009 0.00005 -0.00001 41 4YY 0.00275 0.00305 -0.00009 -0.00007 0.00002 42 4ZZ -0.00025 -0.00007 0.00000 0.00001 0.00000 43 4XY 0.00031 -0.00031 -0.00002 -0.00004 0.00000 44 4XZ 0.00008 0.00013 0.00000 0.00000 -0.00001 45 4YZ -0.00013 -0.00031 0.00004 0.00000 -0.00003 46 6 C 1S 0.00184 -0.00143 -0.00005 -0.00006 0.00001 47 2S -0.00397 0.00079 -0.00006 0.00016 -0.00013 48 2PX 0.00725 0.00261 0.00050 -0.00044 0.00044 49 2PY -0.00131 0.01172 0.00057 0.00016 0.00058 50 2PZ 0.00617 0.00393 0.00035 -0.00001 0.00045 51 3S -0.00690 -0.00059 -0.00050 0.00005 -0.00102 52 3PX 0.00179 0.00033 0.00015 -0.00017 0.00012 53 3PY -0.00978 -0.00050 0.00017 0.00038 0.00051 54 3PZ 0.00600 0.00339 0.00044 0.00007 0.00050 55 4XX 0.00055 -0.00014 0.00012 -0.00002 0.00004 56 4YY 0.00031 0.00085 -0.00002 0.00000 0.00000 57 4ZZ -0.00071 -0.00100 -0.00009 0.00000 -0.00003 58 4XY -0.00045 -0.00081 0.00002 0.00002 -0.00001 59 4XZ -0.00062 -0.00062 0.00008 0.00004 -0.00002 60 4YZ 0.00010 0.00019 -0.00002 -0.00001 -0.00003 61 7 H 1S -0.01573 -0.02362 0.00055 0.00028 -0.00001 62 2S -0.02362 -0.02583 0.00051 0.00055 -0.00005 63 3PX 0.00007 0.00034 0.00000 -0.00001 0.00000 64 3PY 0.00061 0.00067 -0.00004 -0.00002 0.00001 65 3PZ 0.00000 -0.00004 0.00001 0.00000 0.00000 66 8 H 1S 0.00305 0.00341 -0.00007 0.00009 -0.00003 67 2S 0.00087 0.00026 -0.00016 -0.00005 0.00025 68 3PX -0.00020 -0.00043 0.00002 0.00001 -0.00001 69 3PY 0.00047 0.00057 -0.00001 -0.00001 0.00001 70 3PZ -0.00038 -0.00033 0.00000 0.00000 0.00000 71 9 H 1S 0.00298 0.00299 0.00005 -0.00002 -0.00008 72 2S 0.00113 -0.00010 0.00000 -0.00014 -0.00027 73 3PX -0.00032 -0.00054 0.00002 0.00001 0.00000 74 3PY 0.00045 0.00062 -0.00002 -0.00001 0.00000 75 3PZ 0.00031 0.00023 0.00000 0.00000 0.00000 76 10 H 1S -0.00061 -0.00308 -0.00031 0.00007 -0.00007 77 2S -0.00481 -0.00580 -0.00054 0.00002 0.00016 78 3PX 0.00003 -0.00002 0.00001 0.00000 -0.00001 79 3PY 0.00004 0.00022 0.00000 0.00000 0.00000 80 3PZ 0.00019 0.00022 0.00001 0.00000 0.00001 81 11 H 1S 0.00299 0.00113 0.00054 -0.00018 0.00027 82 2S 0.00300 -0.00010 0.00078 -0.00003 0.00035 83 3PX -0.00003 -0.00014 0.00000 0.00000 0.00000 84 3PY 0.00005 0.00025 0.00002 0.00000 0.00001 85 3PZ -0.00007 -0.00009 0.00002 0.00001 0.00000 86 12 H 1S -0.00124 0.00908 0.00015 0.00017 0.00017 87 2S 0.00907 0.01315 0.00014 -0.00021 0.00009 88 3PX -0.00027 -0.00001 0.00000 0.00001 0.00001 89 3PY 0.00002 -0.00027 -0.00001 0.00000 0.00000 90 3PZ -0.00008 0.00000 -0.00001 0.00000 0.00000 91 13 S 1S -0.00367 -0.00511 0.00001 0.00028 0.00009 92 2S 0.01665 0.02056 -0.00038 -0.00095 -0.00034 93 2PX -0.01544 -0.02545 0.00215 0.00045 -0.00035 94 2PY 0.00414 0.01482 0.00008 -0.00002 -0.00008 95 2PZ -0.00262 -0.00099 -0.00040 0.00001 0.00037 96 3S -0.03859 -0.03607 0.00129 0.00179 0.00025 97 3PX 0.04533 0.05919 -0.00749 -0.00166 0.00104 98 3PY -0.01517 -0.03455 0.00111 0.00011 0.00000 99 3PZ 0.00657 0.00230 0.00125 0.00001 -0.00072 100 4S -0.04949 -0.03246 -0.00081 0.00242 0.00117 101 4PX 0.01620 0.01100 -0.00139 -0.00134 0.00048 102 4PY 0.01263 0.00322 0.00031 -0.00044 0.00021 103 4PZ 0.00220 0.00185 0.00079 0.00025 -0.00006 104 5XX 0.00110 -0.00565 0.00096 -0.00034 -0.00014 105 5YY 0.00596 0.00958 -0.00049 0.00000 0.00009 106 5ZZ -0.00357 -0.00221 -0.00035 0.00017 -0.00003 107 5XY -0.02013 -0.01432 -0.00025 0.00042 -0.00007 108 5XZ 0.00022 0.00120 -0.00037 -0.00002 -0.00047 109 5YZ -0.00078 -0.00087 0.00001 0.00001 -0.00010 21 22 23 24 25 21 3 H 1S 0.20877 22 2S 0.12718 0.08517 23 3PX 0.00409 0.00201 0.00020 24 3PY 0.00393 0.00196 0.00007 0.00021 25 3PZ 0.00681 0.00347 0.00013 0.00015 0.00036 26 4 H 1S -0.02123 -0.02910 -0.00112 -0.00185 0.00426 27 2S -0.03112 -0.02506 -0.00160 -0.00209 0.00179 28 3PX -0.00174 -0.00161 0.00005 -0.00007 0.00001 29 3PY -0.00179 -0.00188 -0.00006 0.00005 0.00009 30 3PZ -0.00406 -0.00154 -0.00008 -0.00007 -0.00034 31 5 C 1S 0.00184 -0.00143 -0.00005 0.00002 0.00005 32 2S -0.00396 0.00079 -0.00007 0.00003 -0.00020 33 2PX 0.00724 0.00260 0.00050 -0.00016 0.00060 34 2PY -0.00467 -0.00926 -0.00059 0.00063 -0.00028 35 2PZ 0.00423 -0.00816 -0.00032 0.00031 -0.00001 36 3S -0.00689 -0.00058 -0.00050 0.00086 -0.00056 37 3PX 0.00180 0.00033 0.00015 -0.00002 0.00021 38 3PY -0.00027 -0.00267 -0.00047 0.00072 -0.00012 39 3PZ 0.01148 0.00214 0.00007 0.00031 0.00016 40 4XX 0.00055 -0.00014 0.00012 -0.00002 0.00004 41 4YY -0.00037 -0.00038 -0.00009 0.00004 -0.00002 42 4ZZ -0.00002 0.00024 -0.00002 -0.00002 0.00000 43 4XY 0.00076 0.00094 -0.00007 0.00000 0.00005 44 4XZ 0.00008 0.00039 0.00003 0.00000 0.00000 45 4YZ 0.00056 0.00102 0.00002 0.00000 0.00000 46 6 C 1S -0.00725 -0.00528 0.00021 -0.00001 0.00001 47 2S 0.01255 0.01070 -0.00022 0.00002 0.00007 48 2PX -0.02547 -0.03817 0.00077 -0.00016 -0.00024 49 2PY -0.01398 -0.01591 0.00048 -0.00009 -0.00020 50 2PZ -0.02701 -0.03117 0.00094 -0.00011 -0.00070 51 3S 0.04862 0.03892 0.00020 0.00065 0.00073 52 3PX -0.00873 -0.01673 0.00045 -0.00003 -0.00005 53 3PY -0.01282 -0.01170 0.00023 -0.00041 -0.00015 54 3PZ -0.02835 -0.02556 0.00022 -0.00026 -0.00074 55 4XX -0.00296 -0.00321 0.00009 -0.00002 -0.00005 56 4YY 0.00041 0.00048 0.00000 0.00002 0.00000 57 4ZZ 0.00209 0.00249 -0.00010 0.00000 0.00006 58 4XY -0.00023 0.00004 0.00001 -0.00001 -0.00002 59 4XZ -0.00023 0.00034 0.00002 -0.00001 -0.00003 60 4YZ 0.00143 0.00141 -0.00003 0.00002 0.00003 61 7 H 1S 0.00298 0.00113 0.00054 -0.00014 0.00029 62 2S 0.00298 -0.00011 0.00078 -0.00029 0.00021 63 3PX -0.00003 -0.00014 0.00000 0.00000 0.00000 64 3PY 0.00004 -0.00005 -0.00003 0.00001 0.00000 65 3PZ -0.00008 -0.00026 0.00000 0.00000 0.00000 66 8 H 1S -0.00060 -0.00308 -0.00031 0.00003 -0.00009 67 2S -0.00481 -0.00581 -0.00054 -0.00015 0.00006 68 3PX 0.00003 -0.00002 0.00001 0.00000 -0.00001 69 3PY -0.00018 -0.00030 -0.00001 0.00001 -0.00001 70 3PZ 0.00006 -0.00008 0.00000 0.00000 0.00001 71 9 H 1S -0.00124 0.00907 0.00015 -0.00023 -0.00006 72 2S 0.00908 0.01315 0.00014 0.00003 0.00023 73 3PX -0.00027 -0.00001 0.00000 -0.00001 0.00000 74 3PY 0.00006 0.00014 0.00002 0.00001 0.00000 75 3PZ -0.00005 0.00023 0.00000 0.00000 0.00000 76 10 H 1S 0.00305 0.00343 -0.00007 -0.00001 -0.00009 77 2S 0.00087 0.00026 -0.00016 -0.00019 0.00017 78 3PX -0.00020 -0.00043 0.00002 0.00000 -0.00001 79 3PY 0.00009 0.00000 0.00001 0.00000 -0.00001 80 3PZ -0.00060 -0.00066 0.00001 0.00000 -0.00001 81 11 H 1S -0.01573 -0.02362 0.00055 -0.00013 -0.00025 82 2S -0.02362 -0.02584 0.00051 -0.00024 -0.00050 83 3PX 0.00007 0.00034 0.00000 0.00000 0.00001 84 3PY -0.00031 -0.00030 0.00001 0.00000 -0.00001 85 3PZ -0.00053 -0.00060 0.00004 0.00000 -0.00002 86 12 H 1S 0.00298 0.00298 0.00005 0.00008 -0.00002 87 2S 0.00113 -0.00011 0.00000 0.00030 -0.00001 88 3PX -0.00032 -0.00054 0.00002 -0.00001 -0.00001 89 3PY -0.00049 -0.00051 0.00001 -0.00001 0.00000 90 3PZ -0.00024 -0.00042 0.00002 0.00000 -0.00001 91 13 S 1S -0.00367 -0.00511 0.00001 -0.00022 -0.00019 92 2S 0.01665 0.02056 -0.00038 0.00077 0.00065 93 2PX -0.01544 -0.02545 0.00215 0.00008 -0.00057 94 2PY 0.00020 -0.00657 0.00031 0.00025 -0.00014 95 2PZ -0.00490 -0.01333 -0.00027 -0.00023 0.00010 96 3S -0.03860 -0.03608 0.00129 -0.00111 -0.00143 97 3PX 0.04532 0.05918 -0.00749 -0.00007 0.00195 98 3PY 0.00192 0.01532 -0.00164 -0.00050 0.00036 99 3PZ 0.01644 0.03107 -0.00034 0.00036 -0.00011 100 4S -0.04950 -0.03247 -0.00081 -0.00222 -0.00151 101 4PX 0.01619 0.01099 -0.00139 0.00025 0.00140 102 4PY -0.00824 -0.00322 -0.00084 0.00005 -0.00003 103 4PZ -0.00981 -0.00184 0.00012 -0.00007 -0.00054 104 5XX 0.00110 -0.00565 0.00096 0.00029 0.00023 105 5YY -0.00176 0.00010 -0.00037 0.00000 -0.00015 106 5ZZ 0.00415 0.00727 -0.00046 -0.00013 0.00004 107 5XY 0.00989 0.00613 0.00044 -0.00028 0.00039 108 5XZ 0.01753 0.01299 0.00003 0.00034 0.00023 109 5YZ 0.00439 0.00547 -0.00006 0.00004 0.00007 26 27 28 29 30 26 4 H 1S 0.21044 27 2S 0.13590 0.10195 28 3PX 0.00300 0.00135 0.00016 29 3PY 0.00417 0.00218 0.00005 0.00021 30 3PZ -0.00723 -0.00378 -0.00009 -0.00016 0.00039 31 5 C 1S 0.00440 0.00230 -0.00014 0.00012 -0.00009 32 2S -0.00721 -0.00543 0.00013 -0.00008 0.00025 33 2PX 0.00964 0.00741 0.00035 0.00012 -0.00072 34 2PY -0.01393 -0.02342 -0.00031 0.00064 0.00036 35 2PZ -0.00309 0.01294 0.00042 -0.00047 0.00015 36 3S -0.02886 -0.02289 -0.00068 0.00024 0.00092 37 3PX 0.00272 0.00314 0.00012 0.00012 -0.00024 38 3PY -0.01389 -0.01596 -0.00055 0.00046 0.00033 39 3PZ -0.00808 0.00066 0.00013 -0.00046 0.00009 40 4XX 0.00073 -0.00022 0.00012 -0.00001 -0.00007 41 4YY -0.00075 -0.00091 -0.00008 0.00005 0.00003 42 4ZZ 0.00068 0.00119 -0.00002 -0.00002 0.00000 43 4XY 0.00117 0.00180 -0.00008 0.00001 -0.00003 44 4XZ -0.00037 -0.00071 -0.00003 0.00001 0.00001 45 4YZ -0.00094 -0.00209 0.00005 -0.00001 0.00000 46 6 C 1S 0.00440 0.00230 -0.00014 0.00002 -0.00014 47 2S -0.00720 -0.00543 0.00013 -0.00018 0.00019 48 2PX 0.00963 0.00740 0.00035 0.00056 -0.00047 49 2PY 0.00966 0.00055 -0.00021 0.00023 -0.00023 50 2PZ 0.01049 0.02673 0.00048 0.00060 0.00057 51 3S -0.02886 -0.02288 -0.00068 -0.00092 0.00025 52 3PX 0.00272 0.00315 0.00012 0.00015 -0.00022 53 3PY 0.01396 0.00743 0.00016 0.00013 -0.00026 54 3PZ 0.00795 0.01413 0.00054 0.00053 0.00042 55 4XX 0.00073 -0.00022 0.00012 0.00006 -0.00003 56 4YY -0.00038 -0.00091 0.00000 0.00000 0.00001 57 4ZZ 0.00031 0.00119 -0.00010 -0.00004 -0.00002 58 4XY -0.00026 -0.00029 0.00006 0.00000 0.00001 59 4XZ -0.00120 -0.00191 0.00006 -0.00003 0.00002 60 4YZ -0.00118 -0.00209 0.00000 -0.00003 -0.00002 61 7 H 1S 0.00305 0.00087 0.00051 -0.00001 -0.00039 62 2S 0.00342 0.00026 0.00068 -0.00019 -0.00035 63 3PX 0.00010 0.00001 0.00000 0.00000 0.00000 64 3PY -0.00003 -0.00017 -0.00002 0.00002 0.00000 65 3PZ -0.00004 0.00025 0.00001 -0.00001 0.00000 66 8 H 1S 0.00119 0.01499 0.00007 -0.00039 0.00018 67 2S 0.01499 0.02657 -0.00019 -0.00001 -0.00013 68 3PX -0.00038 0.00005 0.00000 -0.00001 0.00001 69 3PY -0.00007 -0.00019 0.00003 0.00000 0.00000 70 3PZ 0.00019 -0.00014 0.00000 0.00001 -0.00001 71 9 H 1S -0.00061 -0.00481 -0.00018 -0.00003 0.00006 72 2S -0.00308 -0.00580 -0.00027 -0.00013 -0.00008 73 3PX 0.00013 0.00005 0.00001 0.00000 0.00000 74 3PY -0.00028 -0.00056 -0.00001 0.00000 0.00000 75 3PZ -0.00010 0.00005 0.00000 -0.00001 0.00001 76 10 H 1S 0.00119 0.01498 0.00007 0.00004 0.00043 77 2S 0.01499 0.02657 -0.00020 0.00012 -0.00005 78 3PX -0.00039 0.00005 0.00000 0.00000 0.00002 79 3PY -0.00013 0.00021 -0.00001 0.00000 0.00002 80 3PZ 0.00016 0.00009 -0.00003 0.00000 -0.00001 81 11 H 1S 0.00305 0.00087 0.00051 0.00035 -0.00018 82 2S 0.00341 0.00026 0.00068 0.00040 -0.00001 83 3PX 0.00010 0.00001 0.00000 0.00000 0.00000 84 3PY 0.00005 -0.00013 0.00000 0.00000 0.00000 85 3PZ 0.00001 0.00028 0.00002 0.00001 0.00001 86 12 H 1S -0.00060 -0.00481 -0.00018 -0.00003 0.00006 87 2S -0.00308 -0.00581 -0.00027 0.00013 0.00007 88 3PX 0.00013 0.00005 0.00001 0.00000 0.00000 89 3PY 0.00022 0.00023 0.00001 0.00000 -0.00001 90 3PZ 0.00019 0.00051 0.00000 0.00000 0.00001 91 13 S 1S -0.00065 0.00036 -0.00013 -0.00011 0.00018 92 2S 0.00110 -0.00489 0.00006 0.00029 -0.00051 93 2PX -0.02153 -0.03522 0.00199 -0.00022 0.00038 94 2PY -0.00751 -0.01945 0.00040 0.00016 0.00011 95 2PZ 0.01302 0.03374 -0.00070 0.00011 0.00004 96 3S -0.01240 0.01555 0.00044 -0.00063 0.00109 97 3PX 0.05954 0.08512 -0.00690 0.00058 -0.00100 98 3PY 0.02273 0.05135 -0.00181 -0.00026 -0.00023 99 3PZ -0.03943 -0.08907 0.00313 -0.00023 0.00001 100 4S 0.03020 0.04888 0.00026 -0.00040 0.00070 101 4PX 0.03751 0.03545 -0.00136 0.00082 -0.00142 102 4PY 0.00888 0.02110 -0.00097 0.00029 0.00004 103 4PZ -0.01541 -0.03661 0.00168 0.00004 0.00025 104 5XX -0.00155 -0.00621 0.00065 0.00018 -0.00032 105 5YY -0.00174 -0.00078 -0.00038 0.00000 0.00020 106 5ZZ 0.00095 0.00187 -0.00018 -0.00015 0.00004 107 5XY 0.00799 0.00470 0.00033 -0.00032 -0.00044 108 5XZ -0.01386 -0.00815 -0.00058 -0.00044 0.00018 109 5YZ -0.00268 -0.00264 -0.00020 -0.00009 0.00002 31 32 33 34 35 31 5 C 1S 2.05304 32 2S -0.05812 0.31054 33 2PX -0.00442 0.00820 0.42259 34 2PY 0.01354 -0.02709 0.03229 0.32700 35 2PZ -0.00081 0.00272 -0.00324 0.00988 0.43180 36 3S -0.19492 0.31287 0.00217 0.00271 -0.00534 37 3PX 0.00403 -0.00479 0.20700 0.01994 0.00218 38 3PY -0.00884 0.00869 0.02191 0.14621 0.00536 39 3PZ -0.00141 0.00279 0.00098 0.00869 0.20852 40 4XX -0.01466 -0.00676 0.01829 0.00120 0.00005 41 4YY -0.01539 -0.00705 -0.00732 0.01846 -0.00163 42 4ZZ -0.01460 -0.00675 -0.01346 -0.01203 0.00113 43 4XY 0.00034 0.00002 0.00467 -0.00928 0.00007 44 4XZ 0.00003 -0.00009 -0.00080 -0.00056 -0.01590 45 4YZ 0.00002 0.00014 -0.00002 -0.00272 -0.01115 46 6 C 1S -0.00162 0.00325 0.00149 0.00699 0.00885 47 2S 0.00325 -0.00581 -0.00384 -0.01254 -0.01446 48 2PX 0.00149 -0.00385 -0.00776 -0.00328 0.00902 49 2PY -0.01116 0.01880 -0.00618 0.04900 0.02459 50 2PZ -0.00161 0.00360 0.00735 0.02975 0.01751 51 3S 0.00188 -0.00695 -0.00821 -0.03754 -0.06664 52 3PX 0.00291 -0.00361 -0.01492 0.00179 0.02018 53 3PY -0.00521 0.00802 -0.01025 0.02259 0.01114 54 3PZ 0.00105 0.00017 0.00982 0.02954 0.02564 55 4XX -0.00008 0.00005 0.00037 -0.00090 -0.00014 56 4YY -0.00130 0.00223 -0.00083 0.00693 0.00256 57 4ZZ 0.00061 -0.00145 0.00034 -0.00525 -0.00120 58 4XY 0.00046 -0.00081 -0.00024 -0.00160 -0.00108 59 4XZ -0.00003 -0.00005 0.00020 -0.00203 -0.00132 60 4YZ -0.00027 0.00030 -0.00090 0.00318 -0.00078 61 7 H 1S -0.05857 0.11370 0.26761 0.00553 -0.00249 62 2S -0.01233 0.03314 0.18166 -0.00381 -0.00221 63 3PX 0.00587 -0.01069 -0.00799 0.00062 0.00024 64 3PY 0.00016 -0.00019 0.00202 0.00645 0.00021 65 3PZ -0.00003 0.00013 0.00032 0.00005 0.00711 66 8 H 1S -0.05865 0.11480 -0.09901 -0.09836 0.22804 67 2S -0.01060 0.03029 -0.06532 -0.08279 0.16141 68 3PX -0.00213 0.00386 0.00534 -0.00161 0.00379 69 3PY -0.00215 0.00403 -0.00234 0.00311 0.00634 70 3PZ 0.00492 -0.00901 0.00423 0.00511 -0.00331 71 9 H 1S -0.05857 0.11370 -0.09493 -0.12563 -0.21646 72 2S -0.01233 0.03314 -0.06032 -0.09136 -0.14503 73 3PX -0.00213 0.00375 0.00579 -0.00188 -0.00337 74 3PY -0.00273 0.00503 -0.00278 0.00200 -0.00687 75 3PZ -0.00475 0.00865 -0.00376 -0.00584 -0.00222 76 10 H 1S 0.00440 -0.00720 0.00589 -0.01527 -0.00531 77 2S 0.00230 -0.00543 -0.00148 -0.02661 0.00769 78 3PX 0.00006 -0.00021 0.00013 -0.00059 -0.00019 79 3PY 0.00019 -0.00020 0.00018 0.00059 -0.00061 80 3PZ 0.00003 0.00005 0.00022 0.00058 0.00042 81 11 H 1S 0.00184 -0.00397 -0.00363 -0.00862 -0.00220 82 2S -0.00143 0.00079 0.01014 -0.00655 -0.00372 83 3PX -0.00003 0.00017 0.00017 0.00039 0.00041 84 3PY 0.00002 0.00012 -0.00057 0.00088 0.00040 85 3PZ 0.00007 -0.00006 -0.00019 0.00009 0.00008 86 12 H 1S -0.00725 0.01255 -0.00474 0.03788 0.01079 87 2S -0.00528 0.01071 -0.00217 0.04797 0.01939 88 3PX -0.00009 0.00010 -0.00010 0.00063 0.00019 89 3PY -0.00011 0.00005 0.00001 -0.00006 0.00021 90 3PZ -0.00016 0.00021 -0.00021 0.00133 0.00014 91 13 S 1S -0.00044 0.00043 -0.00471 0.01229 0.00044 92 2S 0.00206 -0.00169 0.02202 -0.05399 -0.00421 93 2PX 0.00630 -0.00921 0.00796 -0.04286 0.00115 94 2PY -0.02326 0.04087 -0.04646 0.14539 -0.01462 95 2PZ 0.00359 -0.00944 0.00336 -0.02071 0.00013 96 3S 0.00217 -0.01589 -0.03959 0.10734 0.00128 97 3PX -0.01373 0.02335 -0.02839 0.10832 -0.00205 98 3PY 0.05349 -0.10385 0.11985 -0.38142 0.03663 99 3PZ -0.00952 0.02408 -0.00910 0.05614 -0.00939 100 4S 0.03714 -0.05107 -0.04224 0.01230 0.06401 101 4PX 0.00332 -0.00787 0.02178 0.01582 0.00268 102 4PY -0.00746 0.00516 0.03080 -0.09603 0.02450 103 4PZ -0.00104 0.01016 -0.00650 0.04988 0.00953 104 5XX 0.00373 -0.00784 0.02807 -0.01024 0.00173 105 5YY -0.01264 0.02313 -0.02725 0.03252 -0.00563 106 5ZZ 0.00442 -0.00898 0.00044 -0.01854 -0.00053 107 5XY 0.00603 -0.01143 -0.01644 -0.02411 0.00077 108 5XZ -0.00021 0.00023 -0.00133 0.00126 0.00524 109 5YZ 0.00263 -0.00500 0.00305 -0.01596 -0.02934 36 37 38 39 40 36 3S 0.34362 37 3PX -0.00973 0.10304 38 3PY 0.03028 0.01118 0.07082 39 3PZ -0.00208 0.00220 0.00409 0.10214 40 4XX -0.00626 0.00895 0.00035 0.00017 0.00120 41 4YY -0.00440 -0.00303 0.00759 -0.00069 -0.00017 42 4ZZ -0.00665 -0.00652 -0.00592 0.00030 -0.00030 43 4XY -0.00072 0.00225 -0.00387 -0.00006 0.00012 44 4XZ 0.00026 -0.00054 -0.00028 -0.00768 -0.00005 45 4YZ -0.00016 -0.00015 -0.00139 -0.00509 0.00007 46 6 C 1S 0.00188 0.00291 0.00171 0.00503 -0.00008 47 2S -0.00695 -0.00361 -0.00417 -0.00686 0.00005 48 2PX -0.00821 -0.01491 -0.00336 0.01381 0.00037 49 2PY 0.07648 -0.01836 0.04253 -0.00040 0.00057 50 2PZ -0.00095 0.00856 0.01798 0.00570 0.00071 51 3S -0.00532 -0.00738 -0.01344 -0.02992 -0.00019 52 3PX -0.00739 -0.01205 -0.00135 0.01463 -0.00036 53 3PY 0.03262 -0.01198 0.01784 -0.00126 0.00000 54 3PZ -0.00338 0.00849 0.01372 0.01062 0.00062 55 4XX -0.00019 -0.00036 -0.00054 0.00031 0.00014 56 4YY 0.00434 -0.00049 0.00383 0.00086 -0.00003 57 4ZZ -0.00376 0.00102 -0.00339 -0.00055 -0.00015 58 4XY -0.00298 0.00047 -0.00156 -0.00015 0.00001 59 4XZ 0.00008 0.00003 -0.00114 -0.00075 0.00006 60 4YZ 0.00044 -0.00056 0.00102 -0.00001 -0.00006 61 7 H 1S 0.11240 0.12744 0.01431 0.00101 0.00966 62 2S 0.02848 0.08674 0.00255 0.00052 0.00786 63 3PX -0.01091 -0.00359 -0.00060 0.00002 -0.00013 64 3PY 0.00035 0.00106 0.00294 0.00021 0.00006 65 3PZ 0.00000 0.00021 0.00005 0.00342 0.00002 66 8 H 1S 0.10755 -0.05051 -0.03726 0.10841 -0.00660 67 2S 0.02115 -0.03128 -0.03550 0.07475 -0.00392 68 3PX 0.00376 0.00252 -0.00033 0.00185 0.00016 69 3PY 0.00426 -0.00116 0.00160 0.00314 -0.00017 70 3PZ -0.00898 0.00236 0.00172 -0.00156 0.00036 71 9 H 1S 0.11240 -0.05267 -0.05085 -0.10530 -0.00637 72 2S 0.02848 -0.03220 -0.04048 -0.06967 -0.00333 73 3PX 0.00367 0.00268 -0.00051 -0.00160 0.00018 74 3PY 0.00563 -0.00157 0.00120 -0.00327 -0.00023 75 3PZ 0.00861 -0.00215 -0.00209 -0.00112 -0.00033 76 10 H 1S -0.02885 0.01228 -0.01042 -0.00244 -0.00012 77 2S -0.02288 0.00617 -0.01485 0.00244 -0.00070 78 3PX -0.00061 0.00003 -0.00032 0.00007 0.00001 79 3PY 0.00027 0.00006 0.00054 -0.00049 0.00001 80 3PZ 0.00096 -0.00021 0.00050 0.00011 0.00001 81 11 H 1S -0.00691 -0.00965 -0.00443 0.00471 0.00061 82 2S -0.00059 -0.00051 -0.00299 0.00164 0.00121 83 3PX 0.00020 0.00036 0.00012 0.00004 -0.00001 84 3PY 0.00111 -0.00051 0.00073 -0.00004 0.00000 85 3PZ -0.00015 0.00001 0.00010 -0.00006 0.00002 86 12 H 1S 0.04862 -0.00957 0.03066 -0.00362 0.00018 87 2S 0.03892 -0.00564 0.03200 0.00385 0.00005 88 3PX 0.00055 -0.00037 0.00046 0.00012 0.00002 89 3PY -0.00083 0.00015 -0.00042 0.00040 -0.00001 90 3PZ 0.00001 0.00000 0.00061 0.00010 -0.00001 91 13 S 1S -0.00772 0.00138 -0.00153 -0.00139 -0.00031 92 2S 0.03187 -0.00342 0.00312 0.00387 0.00191 93 2PX -0.02112 0.00246 -0.02336 0.00045 0.00378 94 2PY 0.06731 -0.02534 0.06906 -0.00291 -0.00197 95 2PZ -0.00548 0.00166 -0.00626 -0.00471 -0.00087 96 3S -0.06042 0.00127 0.00793 -0.00702 -0.00556 97 3PX 0.04154 -0.00959 0.05844 -0.00101 -0.00961 98 3PY -0.14413 0.06348 -0.17794 0.00824 0.00502 99 3PZ 0.01798 -0.00410 0.01678 0.00762 0.00211 100 4S -0.08505 -0.00834 -0.01729 0.02472 -0.00301 101 4PX -0.00708 0.01159 0.00849 0.00085 -0.00076 102 4PY 0.00151 0.01557 -0.04005 0.00746 0.00009 103 4PZ 0.01106 -0.00348 0.01945 0.00915 0.00118 104 5XX -0.01053 0.01316 -0.00556 0.00140 0.00214 105 5YY 0.03184 -0.01453 0.01768 -0.00319 -0.00191 106 5ZZ -0.01377 0.00154 -0.00986 0.00011 -0.00004 107 5XY -0.01730 -0.00892 -0.01375 0.00070 -0.00011 108 5XZ 0.00019 -0.00063 0.00070 0.00431 -0.00040 109 5YZ -0.00445 0.00119 -0.00727 -0.01471 0.00009 41 42 43 44 45 41 4YY 0.00161 42 4ZZ -0.00016 0.00112 43 4XY -0.00059 0.00022 0.00045 44 4XZ 0.00007 -0.00001 -0.00001 0.00059 45 4YZ -0.00015 0.00005 0.00004 0.00038 0.00061 46 6 C 1S -0.00007 -0.00062 -0.00021 -0.00041 -0.00109 47 2S -0.00030 0.00108 0.00045 0.00068 0.00199 48 2PX -0.00063 0.00014 -0.00006 0.00031 -0.00103 49 2PY 0.00062 -0.00264 -0.00274 -0.00042 -0.00514 50 2PZ -0.00060 -0.00018 -0.00137 -0.00018 -0.00590 51 3S -0.00139 0.00197 0.00143 0.00261 0.00428 52 3PX 0.00022 0.00031 -0.00026 -0.00039 -0.00103 53 3PY 0.00058 -0.00107 -0.00152 -0.00017 -0.00268 54 3PZ 0.00060 -0.00082 -0.00117 -0.00080 -0.00321 55 4XX -0.00017 -0.00002 -0.00006 0.00002 0.00003 56 4YY 0.00027 -0.00027 -0.00027 -0.00011 -0.00016 57 4ZZ -0.00001 0.00021 0.00030 0.00002 0.00014 58 4XY -0.00003 0.00010 0.00004 0.00002 0.00022 59 4XZ -0.00008 0.00001 -0.00001 0.00003 0.00026 60 4YZ 0.00030 -0.00015 -0.00009 0.00000 0.00030 61 7 H 1S -0.00725 -0.01039 0.00283 -0.00048 0.00026 62 2S -0.00507 -0.00596 0.00192 -0.00029 0.00039 63 3PX 0.00035 0.00044 -0.00010 0.00001 -0.00001 64 3PY 0.00034 -0.00028 -0.00014 -0.00002 -0.00005 65 3PZ -0.00004 0.00001 0.00001 -0.00026 -0.00019 66 8 H 1S -0.00618 0.00471 0.00170 -0.00810 -0.00572 67 2S -0.00420 0.00486 0.00217 -0.00567 -0.00505 68 3PX -0.00028 -0.00017 0.00011 -0.00015 -0.00010 69 3PY 0.00012 -0.00011 -0.00014 -0.00023 -0.00015 70 3PZ 0.00034 -0.00012 -0.00008 0.00011 0.00005 71 9 H 1S -0.00566 0.00405 0.00201 0.00819 0.00686 72 2S -0.00362 0.00379 0.00189 0.00543 0.00520 73 3PX -0.00027 -0.00019 0.00012 0.00011 0.00011 74 3PY 0.00013 -0.00012 -0.00013 0.00026 0.00014 75 3PZ -0.00036 0.00012 0.00010 0.00009 0.00010 76 10 H 1S -0.00080 0.00158 0.00091 0.00022 -0.00067 77 2S -0.00114 0.00191 0.00134 -0.00017 -0.00205 78 3PX -0.00004 0.00004 0.00002 0.00002 -0.00002 79 3PY 0.00001 -0.00001 -0.00002 0.00003 -0.00008 80 3PZ 0.00001 -0.00006 -0.00002 -0.00001 -0.00012 81 11 H 1S -0.00087 0.00041 -0.00001 0.00052 0.00025 82 2S -0.00126 -0.00023 -0.00017 0.00039 0.00004 83 3PX 0.00002 -0.00003 -0.00002 -0.00003 -0.00004 84 3PY 0.00002 -0.00003 -0.00006 -0.00001 -0.00008 85 3PZ -0.00004 0.00002 -0.00004 0.00001 -0.00010 86 12 H 1S 0.00099 -0.00162 -0.00184 -0.00020 -0.00228 87 2S 0.00167 -0.00195 -0.00184 -0.00060 -0.00227 88 3PX 0.00000 -0.00003 -0.00004 0.00001 -0.00004 89 3PY 0.00001 -0.00001 0.00001 -0.00001 0.00001 90 3PZ 0.00004 -0.00002 -0.00005 0.00000 -0.00011 91 13 S 1S 0.00203 -0.00019 -0.00053 0.00015 -0.00081 92 2S -0.00921 0.00136 0.00274 -0.00055 0.00364 93 2PX -0.00578 0.00122 -0.00192 0.00010 0.00147 94 2PY 0.01020 -0.00499 -0.00731 0.00067 -0.00057 95 2PZ -0.00101 0.00122 0.00138 0.00111 -0.00634 96 3S 0.01641 -0.00413 -0.00511 0.00107 -0.00763 97 3PX 0.01153 -0.00187 0.00417 -0.00013 -0.00342 98 3PY -0.01950 0.01262 0.01553 -0.00138 0.00040 99 3PZ 0.00208 -0.00313 -0.00349 -0.00131 0.01515 100 4S 0.00571 0.00175 -0.00069 -0.00195 -0.00586 101 4PX 0.00187 -0.00065 0.00172 -0.00012 -0.00165 102 4PY -0.00515 0.00264 0.00426 -0.00078 -0.00184 103 4PZ 0.00172 -0.00221 -0.00276 -0.00099 0.00496 104 5XX -0.00148 -0.00044 -0.00002 -0.00003 0.00001 105 5YY 0.00211 -0.00083 -0.00118 0.00028 -0.00054 106 5ZZ -0.00063 0.00098 0.00097 -0.00011 0.00105 107 5XY -0.00099 0.00149 0.00030 0.00001 0.00040 108 5XZ 0.00039 0.00002 0.00030 -0.00015 0.00013 109 5YZ -0.00050 0.00044 0.00061 0.00107 0.00109 46 47 48 49 50 46 6 C 1S 2.05304 47 2S -0.05812 0.31054 48 2PX -0.00442 0.00819 0.42260 49 2PY -0.00609 0.01124 -0.01338 0.41401 50 2PZ -0.01212 0.02480 -0.02954 -0.04056 0.34476 51 3S -0.19492 0.31287 0.00217 0.00326 -0.00503 52 3PX 0.00403 -0.00479 0.20700 -0.01188 -0.01614 53 3PY 0.00565 -0.00677 -0.01182 0.19895 -0.02188 54 3PZ 0.00694 -0.00612 -0.01845 -0.02521 0.15578 55 4XX -0.01466 -0.00676 0.01829 -0.00065 -0.00100 56 4YY -0.01478 -0.00671 -0.01193 0.01009 0.00155 57 4ZZ -0.01521 -0.00708 -0.00886 -0.01287 -0.00738 58 4XY -0.00020 0.00007 -0.00167 -0.01444 0.00244 59 4XZ -0.00028 -0.00006 -0.00442 0.00307 -0.01074 60 4YZ -0.00039 -0.00008 0.00308 -0.00099 -0.01551 61 7 H 1S 0.00184 -0.00396 -0.00364 0.00622 0.00634 62 2S -0.00143 0.00079 0.01013 0.00649 0.00379 63 3PX -0.00003 0.00017 0.00017 -0.00055 -0.00014 64 3PY -0.00007 0.00000 0.00045 0.00049 0.00031 65 3PZ 0.00001 -0.00013 0.00040 0.00063 0.00046 66 8 H 1S 0.00440 -0.00721 0.00589 0.01225 0.01056 67 2S 0.00230 -0.00543 -0.00148 0.00670 0.02690 68 3PX 0.00006 -0.00021 0.00013 0.00046 0.00041 69 3PY -0.00012 0.00006 -0.00028 0.00045 0.00067 70 3PZ -0.00015 0.00020 -0.00005 -0.00053 0.00056 71 9 H 1S -0.00725 0.01255 -0.00473 -0.02833 -0.02737 72 2S -0.00528 0.01070 -0.00215 -0.04082 -0.03178 73 3PX -0.00009 0.00010 -0.00010 -0.00049 -0.00045 74 3PY 0.00020 -0.00020 0.00018 0.00075 0.00086 75 3PZ 0.00001 0.00006 -0.00011 -0.00026 -0.00068 76 10 H 1S -0.05865 0.11479 -0.09911 -0.14793 0.19944 77 2S -0.01060 0.03028 -0.06539 -0.09810 0.15256 78 3PX -0.00213 0.00386 0.00534 -0.00247 0.00330 79 3PY -0.00318 0.00577 -0.00249 0.00327 0.00501 80 3PZ 0.00433 -0.00801 0.00415 0.00625 -0.00347 81 11 H 1S -0.05857 0.11370 0.26761 -0.00069 -0.00595 82 2S -0.01233 0.03314 0.18166 0.00379 0.00224 83 3PX 0.00587 -0.01069 -0.00799 -0.00051 -0.00042 84 3PY -0.00006 -0.00002 -0.00128 0.00705 -0.00031 85 3PZ -0.00015 0.00023 -0.00160 -0.00014 0.00650 86 12 H 1S -0.05857 0.11370 -0.09487 0.25030 0.00008 87 2S -0.01233 0.03314 -0.06028 0.17130 0.00627 88 3PX -0.00212 0.00375 0.00579 0.00385 -0.00006 89 3PY 0.00548 -0.01001 0.00464 -0.00668 -0.00081 90 3PZ -0.00002 -0.00001 0.00052 -0.00184 0.00646 91 13 S 1S -0.00044 0.00043 -0.00471 -0.00655 -0.01041 92 2S 0.00206 -0.00168 0.02201 0.03072 0.04460 93 2PX 0.00629 -0.00920 0.00794 0.02049 0.03764 94 2PY 0.00856 -0.01232 0.02038 0.02134 0.05120 95 2PZ 0.02192 -0.04009 0.04186 0.05729 0.12420 96 3S 0.00217 -0.01589 -0.03957 -0.05493 -0.09222 97 3PX -0.01372 0.02334 -0.02835 -0.05253 -0.09469 98 3PY -0.01859 0.03124 -0.05220 -0.06271 -0.12862 99 3PZ -0.05105 0.10192 -0.10820 -0.14812 -0.32814 100 4S 0.03714 -0.05107 -0.04223 -0.06155 0.02145 101 4PX 0.00331 -0.00786 0.02178 -0.01025 -0.01233 102 4PY 0.00465 -0.01138 -0.00982 0.01526 -0.01463 103 4PZ 0.00593 0.00063 -0.02989 -0.04001 -0.10176 104 5XX 0.00373 -0.00784 0.02806 0.00365 0.00974 105 5YY 0.00211 -0.00467 -0.00423 0.02951 0.00334 106 5ZZ -0.01032 0.01881 -0.02257 -0.03121 -0.01853 107 5XY -0.00284 0.00553 0.00940 -0.00126 -0.01198 108 5XZ -0.00532 0.01000 0.01357 -0.01247 -0.01760 109 5YZ -0.00725 0.01360 -0.01235 0.00598 -0.02387 51 52 53 54 55 51 3S 0.34363 52 3PX -0.00973 0.10304 53 3PY -0.01339 -0.00751 0.09781 54 3PZ -0.02725 -0.00856 -0.01156 0.07515 55 4XX -0.00626 0.00895 -0.00033 -0.00021 0.00120 56 4YY -0.00621 -0.00575 0.00506 0.00119 -0.00021 57 4ZZ -0.00485 -0.00380 -0.00555 -0.00284 -0.00025 58 4XY 0.00014 -0.00067 -0.00687 0.00146 -0.00002 59 4XZ 0.00075 -0.00221 0.00168 -0.00468 -0.00013 60 4YZ 0.00105 0.00168 -0.00044 -0.00678 0.00010 61 7 H 1S -0.00689 -0.00966 -0.00185 0.00619 0.00061 62 2S -0.00058 -0.00052 0.00008 0.00340 0.00121 63 3PX 0.00020 0.00036 -0.00009 -0.00008 -0.00001 64 3PY -0.00043 0.00025 0.00016 0.00043 -0.00002 65 3PZ -0.00104 0.00044 0.00029 0.00050 0.00001 66 8 H 1S -0.02886 0.01229 0.00733 0.00780 -0.00012 67 2S -0.02289 0.00617 0.00533 0.01409 -0.00070 68 3PX -0.00061 0.00003 0.00010 0.00031 0.00001 69 3PY -0.00096 0.00015 0.00022 0.00069 -0.00002 70 3PZ 0.00025 -0.00016 -0.00030 0.00043 0.00000 71 9 H 1S 0.04862 -0.00956 -0.01224 -0.02834 0.00018 72 2S 0.03892 -0.00563 -0.01937 -0.02576 0.00005 73 3PX 0.00055 -0.00037 -0.00034 -0.00034 0.00002 74 3PY 0.00041 -0.00008 0.00041 0.00013 0.00001 75 3PZ 0.00072 -0.00013 -0.00008 -0.00073 0.00000 76 10 H 1S 0.10755 -0.05055 -0.07509 0.08659 -0.00659 77 2S 0.02115 -0.03131 -0.04686 0.06819 -0.00392 78 3PX 0.00376 0.00252 -0.00143 0.00121 0.00016 79 3PY 0.00563 -0.00146 0.00135 0.00187 -0.00023 80 3PZ -0.00819 0.00219 0.00328 -0.00130 0.00033 81 11 H 1S 0.11240 0.12744 -0.00808 -0.01184 0.00966 82 2S 0.02847 0.08674 -0.00175 -0.00192 0.00786 83 3PX -0.01091 -0.00359 0.00028 0.00053 -0.00013 84 3PY -0.00017 -0.00071 0.00341 -0.00022 -0.00004 85 3PZ -0.00030 -0.00082 -0.00007 0.00295 -0.00004 86 12 H 1S 0.11240 -0.05264 0.11661 -0.00884 -0.00638 87 2S 0.02848 -0.03218 0.08059 0.00006 -0.00334 88 3PX 0.00367 0.00268 0.00164 -0.00036 0.00018 89 3PY -0.01027 0.00265 -0.00286 0.00026 0.00040 90 3PZ -0.00055 0.00027 -0.00092 0.00294 0.00003 91 13 S 1S -0.00772 0.00138 0.00197 0.00063 -0.00031 92 2S 0.03187 -0.00342 -0.00492 -0.00076 0.00191 93 2PX -0.02111 0.00245 0.01132 0.02043 0.00378 94 2PY -0.02902 0.01126 0.00986 0.02805 0.00174 95 2PZ -0.06098 0.02275 0.03140 0.05450 0.00127 96 3S -0.06041 0.00128 0.00209 -0.01038 -0.00556 97 3PX 0.04151 -0.00957 -0.02842 -0.05104 -0.00960 98 3PY 0.05673 -0.02827 -0.02819 -0.07003 -0.00434 99 3PZ 0.13372 -0.05696 -0.07857 -0.14215 -0.00330 100 4S -0.08504 -0.00834 -0.01272 0.02735 -0.00301 101 4PX -0.00708 0.01159 -0.00500 -0.00691 -0.00076 102 4PY -0.01033 -0.00479 0.00845 -0.00866 -0.00107 103 4PZ 0.00424 -0.01521 -0.02065 -0.03936 0.00051 104 5XX -0.01053 0.01316 0.00158 0.00551 0.00214 105 5YY -0.00564 -0.00161 0.01440 0.00136 -0.00044 106 5ZZ 0.02372 -0.01137 -0.01565 -0.00967 -0.00151 107 5XY 0.00850 0.00503 0.00038 -0.00749 0.00041 108 5XZ 0.01506 0.00741 -0.00748 -0.00982 -0.00010 109 5YZ 0.02064 -0.00746 0.00265 -0.01331 -0.00089 56 57 58 59 60 56 4YY 0.00101 57 4ZZ 0.00000 0.00141 58 4XY -0.00028 0.00041 0.00055 59 4XZ 0.00011 0.00024 -0.00007 0.00050 60 4YZ -0.00010 0.00030 -0.00001 0.00045 0.00082 61 7 H 1S 0.00028 -0.00073 -0.00044 0.00027 -0.00052 62 2S -0.00046 -0.00103 -0.00025 0.00034 -0.00050 63 3PX -0.00005 0.00004 0.00004 0.00000 0.00001 64 3PY 0.00010 -0.00008 -0.00003 -0.00005 0.00008 65 3PZ 0.00003 -0.00003 -0.00003 -0.00003 -0.00002 66 8 H 1S 0.00048 0.00030 -0.00065 -0.00068 -0.00152 67 2S -0.00040 0.00117 -0.00052 -0.00124 -0.00255 68 3PX 0.00000 0.00000 -0.00003 -0.00001 -0.00005 69 3PY 0.00015 -0.00011 0.00000 -0.00003 0.00004 70 3PZ -0.00001 -0.00002 0.00002 -0.00002 0.00002 71 9 H 1S -0.00268 0.00204 0.00109 0.00149 0.00018 72 2S -0.00275 0.00246 0.00144 0.00129 0.00069 73 3PX -0.00005 0.00003 0.00001 0.00003 -0.00001 74 3PY 0.00007 -0.00009 -0.00002 -0.00003 0.00001 75 3PZ -0.00005 0.00005 0.00001 0.00004 -0.00002 76 10 H 1S -0.00233 0.00086 0.00616 -0.00553 -0.00830 77 2S -0.00121 0.00188 0.00382 -0.00473 -0.00705 78 3PX -0.00027 -0.00017 0.00007 -0.00017 -0.00011 79 3PY 0.00005 -0.00025 -0.00009 -0.00011 -0.00024 80 3PZ 0.00016 -0.00006 -0.00027 0.00005 0.00009 81 11 H 1S -0.00941 -0.00823 -0.00101 -0.00268 0.00171 82 2S -0.00544 -0.00559 -0.00072 -0.00180 0.00064 83 3PX 0.00041 0.00038 0.00004 0.00009 -0.00005 84 3PY 0.00021 -0.00021 -0.00023 0.00006 -0.00004 85 3PZ 0.00007 -0.00014 0.00004 -0.00017 -0.00031 86 12 H 1S 0.00677 -0.00837 -0.00809 0.00236 -0.00145 87 2S 0.00584 -0.00567 -0.00565 0.00109 -0.00113 88 3PX -0.00012 -0.00033 -0.00016 -0.00005 0.00002 89 3PY -0.00009 0.00029 0.00019 -0.00009 0.00007 90 3PZ 0.00000 -0.00012 0.00007 -0.00023 -0.00027 91 13 S 1S -0.00024 0.00208 0.00013 0.00054 0.00071 92 2S 0.00144 -0.00928 -0.00090 -0.00264 -0.00349 93 2PX 0.00056 -0.00512 0.00088 0.00172 -0.00277 94 2PY 0.00436 -0.00715 -0.00012 -0.00279 0.00002 95 2PZ -0.00068 -0.00372 -0.00350 -0.00607 -0.00848 96 3S -0.00470 0.01698 0.00164 0.00496 0.00650 97 3PX -0.00107 0.01072 -0.00198 -0.00368 0.00501 98 3PY -0.01070 0.01506 0.00082 0.00504 -0.00080 99 3PZ 0.00061 0.00482 0.00715 0.01341 0.01883 100 4S -0.00167 0.00912 0.00203 -0.00039 -0.00093 101 4PX -0.00125 0.00248 -0.00076 -0.00155 0.00044 102 4PY -0.00182 0.00350 -0.00120 0.00041 -0.00142 103 4PZ 0.00187 0.00006 0.00239 0.00447 0.00639 104 5XX -0.00069 -0.00123 0.00003 0.00001 -0.00052 105 5YY 0.00167 -0.00113 -0.00113 -0.00037 0.00014 106 5ZZ -0.00080 0.00188 0.00109 0.00064 0.00078 107 5XY -0.00077 0.00016 0.00009 0.00041 0.00031 108 5XZ -0.00090 0.00068 0.00013 0.00005 0.00103 109 5YZ -0.00042 0.00086 -0.00024 0.00103 0.00078 61 62 63 64 65 61 7 H 1S 0.20877 62 2S 0.12718 0.08517 63 3PX -0.00880 -0.00444 0.00052 64 3PY 0.00105 0.00048 -0.00003 0.00014 65 3PZ 0.00023 0.00015 -0.00001 0.00000 0.00012 66 8 H 1S -0.02123 -0.02910 -0.00210 -0.00208 0.00375 67 2S -0.03111 -0.02506 0.00016 -0.00172 0.00268 68 3PX 0.00473 0.00272 -0.00023 -0.00001 0.00007 69 3PY -0.00007 -0.00072 -0.00009 0.00006 0.00010 70 3PZ -0.00060 0.00079 0.00024 0.00010 -0.00005 71 9 H 1S -0.01686 -0.02471 -0.00242 -0.00264 -0.00359 72 2S -0.02471 -0.01940 -0.00020 -0.00189 -0.00244 73 3PX 0.00501 0.00294 -0.00024 -0.00001 -0.00005 74 3PY 0.00005 -0.00076 -0.00013 0.00003 -0.00011 75 3PZ 0.00079 -0.00059 -0.00024 -0.00012 -0.00004 76 10 H 1S -0.00060 -0.00308 0.00017 -0.00026 -0.00008 77 2S -0.00481 -0.00581 0.00021 -0.00050 0.00015 78 3PX 0.00003 0.00022 0.00000 0.00000 0.00000 79 3PY 0.00004 0.00005 0.00000 0.00001 0.00000 80 3PZ 0.00019 0.00021 -0.00001 0.00001 0.00001 81 11 H 1S -0.00124 0.00907 0.00011 0.00020 0.00017 82 2S 0.00908 0.01316 -0.00025 0.00005 0.00009 83 3PX 0.00011 -0.00025 0.00000 -0.00001 0.00000 84 3PY -0.00025 -0.00011 0.00001 0.00000 0.00001 85 3PZ -0.00008 0.00000 0.00001 -0.00001 0.00000 86 12 H 1S 0.00298 0.00113 -0.00035 0.00044 0.00029 87 2S 0.00298 -0.00011 -0.00030 0.00071 0.00037 88 3PX 0.00005 0.00028 0.00000 0.00002 0.00001 89 3PY -0.00001 -0.00004 0.00000 0.00000 0.00000 90 3PZ -0.00007 -0.00010 0.00000 0.00002 0.00000 91 13 S 1S -0.00367 -0.00511 0.00026 0.00011 0.00009 92 2S 0.01665 0.02056 -0.00076 -0.00068 -0.00033 93 2PX 0.00925 0.02281 0.00007 -0.00071 0.00005 94 2PY -0.01295 -0.01857 -0.00034 0.00207 -0.00032 95 2PZ -0.00305 -0.00181 0.00016 -0.00033 0.00036 96 3S -0.03860 -0.03608 0.00123 0.00184 0.00025 97 3PX -0.03001 -0.05312 -0.00068 0.00372 -0.00031 98 3PY 0.03696 0.04316 0.00095 -0.00676 0.00086 99 3PZ 0.00786 0.00422 -0.00042 0.00100 -0.00067 100 4S -0.04950 -0.03247 0.00257 0.00007 0.00111 101 4PX 0.00616 -0.00082 -0.00022 0.00077 0.00005 102 4PY 0.01956 0.01139 -0.00088 -0.00163 0.00052 103 4PZ 0.00238 0.00206 -0.00006 0.00078 -0.00004 104 5XX 0.01680 0.01580 -0.00020 -0.00025 0.00010 105 5YY -0.00979 -0.01196 -0.00029 0.00059 -0.00012 106 5ZZ -0.00353 -0.00213 0.00028 -0.00028 -0.00005 107 5XY -0.01326 -0.00492 0.00068 -0.00054 0.00000 108 5XZ -0.00156 -0.00179 -0.00001 0.00013 0.00007 109 5YZ 0.00013 0.00075 0.00007 -0.00029 -0.00048 66 67 68 69 70 66 8 H 1S 0.21045 67 2S 0.13589 0.10195 68 3PX 0.00268 0.00148 0.00016 69 3PY 0.00439 0.00209 0.00005 0.00021 70 3PZ -0.00723 -0.00378 -0.00011 -0.00015 0.00039 71 9 H 1S -0.02123 -0.03111 -0.00115 -0.00219 -0.00407 72 2S -0.02911 -0.02506 -0.00123 -0.00214 -0.00154 73 3PX -0.00123 -0.00135 0.00010 -0.00005 -0.00005 74 3PY -0.00177 -0.00226 -0.00005 0.00001 -0.00009 75 3PZ 0.00426 0.00178 0.00007 0.00005 -0.00034 76 10 H 1S 0.00119 0.01499 0.00002 0.00008 0.00043 77 2S 0.01498 0.02657 0.00018 -0.00014 -0.00006 78 3PX 0.00002 0.00018 0.00001 -0.00001 0.00001 79 3PY -0.00041 0.00012 0.00000 -0.00001 0.00002 80 3PZ 0.00015 0.00009 0.00001 -0.00002 -0.00001 81 11 H 1S -0.00061 -0.00481 0.00003 -0.00018 0.00006 82 2S -0.00308 -0.00580 0.00022 -0.00021 0.00006 83 3PX 0.00017 0.00021 0.00000 0.00000 -0.00001 84 3PY 0.00020 0.00012 0.00000 0.00001 -0.00001 85 3PZ 0.00019 0.00050 0.00000 0.00001 0.00001 86 12 H 1S 0.00305 0.00087 0.00014 0.00060 -0.00018 87 2S 0.00342 0.00026 0.00014 0.00077 0.00000 88 3PX 0.00001 -0.00012 0.00000 0.00001 0.00000 89 3PY 0.00011 -0.00004 0.00000 0.00000 0.00000 90 3PZ 0.00001 0.00028 0.00000 0.00002 0.00002 91 13 S 1S -0.00065 0.00036 -0.00005 -0.00016 0.00018 92 2S 0.00109 -0.00489 0.00024 0.00017 -0.00051 93 2PX 0.00085 -0.00502 0.00033 -0.00023 -0.00005 94 2PY -0.02300 -0.04034 -0.00084 0.00183 0.00044 95 2PZ 0.01265 0.03324 0.00033 -0.00059 0.00003 96 3S -0.01240 0.01555 -0.00072 0.00017 0.00111 97 3PX -0.00060 0.01603 -0.00071 0.00060 0.00016 98 3PY 0.06435 0.09914 0.00291 -0.00651 -0.00119 99 3PZ -0.03842 -0.08792 -0.00126 0.00273 0.00006 100 4S 0.03020 0.04888 -0.00046 0.00009 0.00071 101 4PX -0.00525 0.00643 0.00014 -0.00038 0.00053 102 4PY 0.03848 0.04118 0.00136 -0.00121 -0.00137 103 4PZ -0.01469 -0.03613 -0.00053 0.00158 0.00025 104 5XX -0.00618 -0.00411 0.00037 -0.00034 0.00037 105 5YY 0.00337 -0.00262 -0.00028 0.00068 -0.00049 106 5ZZ 0.00047 0.00161 -0.00008 -0.00025 0.00005 107 5XY 0.00557 0.00539 -0.00025 -0.00026 -0.00013 108 5XZ 0.00265 0.00064 0.00004 0.00004 -0.00006 109 5YZ -0.01400 -0.00877 -0.00019 -0.00071 0.00017 71 72 73 74 75 71 9 H 1S 0.20877 72 2S 0.12718 0.08517 73 3PX 0.00240 0.00121 0.00016 74 3PY 0.00511 0.00252 0.00006 0.00025 75 3PZ 0.00684 0.00348 0.00010 0.00017 0.00037 76 10 H 1S 0.00304 0.00341 0.00001 -0.00007 -0.00009 77 2S 0.00087 0.00026 -0.00012 -0.00022 0.00017 78 3PX 0.00014 0.00014 0.00000 0.00000 0.00000 79 3PY -0.00015 -0.00039 0.00000 0.00002 -0.00002 80 3PZ -0.00061 -0.00067 0.00000 0.00001 -0.00001 81 11 H 1S 0.00299 0.00299 0.00005 0.00007 -0.00002 82 2S 0.00113 -0.00010 0.00028 0.00011 -0.00001 83 3PX -0.00035 -0.00030 0.00000 0.00000 0.00000 84 3PY -0.00047 -0.00068 -0.00002 0.00001 -0.00001 85 3PZ -0.00024 -0.00043 -0.00001 0.00002 -0.00001 86 12 H 1S -0.01573 -0.02362 -0.00032 0.00047 -0.00023 87 2S -0.02362 -0.02583 -0.00041 0.00040 -0.00048 88 3PX -0.00032 -0.00041 -0.00001 0.00001 -0.00001 89 3PY -0.00003 0.00022 0.00000 0.00000 0.00000 90 3PZ -0.00052 -0.00059 -0.00001 0.00003 -0.00002 91 13 S 1S -0.00367 -0.00511 -0.00022 -0.00006 -0.00019 92 2S 0.01665 0.02056 0.00087 -0.00010 0.00063 93 2PX 0.00551 0.00250 0.00036 -0.00038 0.00005 94 2PY -0.01430 -0.02592 -0.00061 0.00205 -0.00054 95 2PZ -0.00525 -0.01379 -0.00014 -0.00030 0.00009 96 3S -0.03859 -0.03607 -0.00153 0.00084 -0.00138 97 3PX -0.01378 -0.00578 -0.00080 0.00087 -0.00032 98 3PY 0.04283 0.06029 0.00248 -0.00722 0.00179 99 3PZ 0.01743 0.03215 0.00051 -0.00032 -0.00008 100 4S -0.04949 -0.03246 -0.00183 -0.00152 -0.00149 101 4PX -0.01363 -0.00692 0.00005 -0.00028 -0.00054 102 4PY 0.01241 0.00919 0.00083 -0.00143 0.00127 103 4PZ -0.00931 -0.00155 -0.00011 0.00009 -0.00051 104 5XX -0.00713 -0.00409 0.00034 -0.00036 -0.00034 105 5YY 0.00591 -0.00181 -0.00028 0.00101 0.00042 106 5ZZ 0.00471 0.00762 0.00005 -0.00048 0.00004 107 5XY 0.00679 0.00711 -0.00023 -0.00028 0.00015 108 5XZ -0.00166 0.00096 -0.00007 -0.00010 0.00000 109 5YZ 0.01783 0.01376 0.00031 0.00015 0.00024 76 77 78 79 80 76 10 H 1S 0.21044 77 2S 0.13590 0.10195 78 3PX 0.00268 0.00148 0.00016 79 3PY 0.00405 0.00222 0.00007 0.00022 80 3PZ -0.00742 -0.00370 -0.00010 -0.00015 0.00038 81 11 H 1S -0.02123 -0.03111 0.00473 0.00055 -0.00024 82 2S -0.02911 -0.02506 0.00271 -0.00032 0.00102 83 3PX -0.00210 0.00016 -0.00023 -0.00016 0.00020 84 3PY -0.00220 -0.00146 -0.00006 0.00006 0.00010 85 3PZ 0.00368 0.00283 0.00004 0.00010 -0.00006 86 12 H 1S -0.02123 -0.03112 -0.00115 0.00462 -0.00014 87 2S -0.02911 -0.02506 -0.00123 0.00241 0.00108 88 3PX -0.00124 -0.00136 0.00010 0.00007 0.00002 89 3PY -0.00280 -0.00041 -0.00003 -0.00027 0.00021 90 3PZ 0.00367 0.00285 0.00007 0.00007 -0.00006 91 13 S 1S -0.00065 0.00036 -0.00005 -0.00008 0.00023 92 2S 0.00110 -0.00489 0.00024 0.00036 -0.00040 93 2PX 0.00085 -0.00504 0.00033 0.00016 0.00018 94 2PY 0.00059 -0.00852 0.00014 0.00042 0.00023 95 2PZ 0.02624 0.05157 0.00089 0.00126 0.00144 96 3S -0.01240 0.01555 -0.00072 -0.00105 0.00041 97 3PX -0.00058 0.01606 -0.00071 -0.00044 -0.00043 98 3PY 0.00097 0.02634 -0.00037 -0.00092 -0.00050 99 3PZ -0.07494 -0.12986 -0.00315 -0.00443 -0.00552 100 4S 0.03020 0.04888 -0.00046 -0.00066 0.00028 101 4PX -0.00524 0.00643 0.00014 -0.00027 0.00060 102 4PY -0.00659 0.01060 -0.00022 -0.00003 0.00089 103 4PZ -0.04066 -0.05374 -0.00144 -0.00205 -0.00093 104 5XX -0.00618 -0.00412 0.00036 -0.00015 0.00048 105 5YY -0.00932 -0.00604 -0.00027 0.00024 0.00049 106 5ZZ 0.01316 0.00503 -0.00008 -0.00008 -0.00109 107 5XY -0.00508 -0.00326 0.00009 -0.00015 -0.00002 108 5XZ -0.00350 -0.00435 0.00024 -0.00019 -0.00017 109 5YZ -0.00550 -0.00648 -0.00020 0.00011 -0.00019 81 82 83 84 85 81 11 H 1S 0.20877 82 2S 0.12718 0.08517 83 3PX -0.00880 -0.00444 0.00052 84 3PY -0.00072 -0.00037 0.00002 0.00012 85 3PZ -0.00080 -0.00034 0.00002 0.00001 0.00013 86 12 H 1S -0.01686 -0.02471 -0.00242 0.00443 0.00048 87 2S -0.02471 -0.01939 -0.00020 0.00306 0.00041 88 3PX 0.00501 0.00294 -0.00024 0.00005 -0.00001 89 3PY -0.00071 0.00088 0.00027 -0.00012 -0.00003 90 3PZ 0.00035 0.00036 -0.00001 -0.00003 0.00012 91 13 S 1S -0.00367 -0.00511 0.00026 -0.00013 -0.00005 92 2S 0.01665 0.02056 -0.00076 0.00063 0.00042 93 2PX 0.00925 0.02280 0.00007 0.00031 0.00064 94 2PY 0.00913 0.01087 0.00004 0.00051 0.00058 95 2PZ 0.00968 0.01517 0.00037 0.00058 0.00192 96 3S -0.03859 -0.03607 0.00123 -0.00113 -0.00146 97 3PX -0.03000 -0.05311 -0.00067 -0.00160 -0.00337 98 3PY -0.02533 -0.02528 -0.00011 -0.00139 -0.00211 99 3PZ -0.02805 -0.03526 -0.00103 -0.00225 -0.00604 100 4S -0.04948 -0.03246 0.00257 -0.00100 0.00049 101 4PX 0.00616 -0.00082 -0.00022 -0.00043 -0.00064 102 4PY -0.01187 -0.00749 0.00049 0.00013 -0.00024 103 4PZ -0.01574 -0.00883 0.00074 -0.00050 -0.00180 104 5XX 0.01680 0.01580 -0.00020 0.00004 0.00027 105 5YY -0.00501 -0.00404 0.00019 0.00051 0.00003 106 5ZZ -0.00831 -0.01005 -0.00020 -0.00052 -0.00038 107 5XY 0.00800 0.00402 -0.00033 -0.00003 -0.00017 108 5XZ 0.01070 0.00336 -0.00059 -0.00030 -0.00044 109 5YZ -0.00307 -0.00455 -0.00025 0.00009 -0.00039 86 87 88 89 90 86 12 H 1S 0.20877 87 2S 0.12718 0.08517 88 3PX 0.00240 0.00121 0.00016 89 3PY -0.00848 -0.00428 -0.00011 0.00048 90 3PZ -0.00099 -0.00043 0.00000 0.00003 0.00013 91 13 S 1S -0.00367 -0.00511 -0.00022 0.00020 -0.00004 92 2S 0.01666 0.02056 0.00087 -0.00050 0.00040 93 2PX 0.00551 0.00250 0.00036 0.00014 0.00035 94 2PY 0.01172 0.02494 0.00043 0.00022 0.00077 95 2PZ 0.00974 0.01550 0.00046 0.00052 0.00192 96 3S -0.03860 -0.03608 -0.00153 0.00077 -0.00142 97 3PX -0.01378 -0.00579 -0.00080 -0.00016 -0.00091 98 3PY -0.03656 -0.05806 -0.00168 -0.00124 -0.00379 99 3PZ -0.02831 -0.03602 -0.00189 -0.00168 -0.00606 100 4S -0.04951 -0.03248 -0.00183 0.00205 0.00057 101 4PX -0.01363 -0.00692 0.00005 0.00061 -0.00003 102 4PY 0.00183 -0.00327 -0.00032 -0.00015 -0.00065 103 4PZ -0.01540 -0.00871 -0.00077 0.00053 -0.00178 104 5XX -0.00712 -0.00408 0.00034 0.00048 0.00014 105 5YY 0.01841 0.01559 0.00020 -0.00027 0.00015 106 5ZZ -0.00780 -0.00978 -0.00043 -0.00038 -0.00038 107 5XY -0.00197 -0.00440 0.00017 -0.00005 -0.00023 108 5XZ -0.00670 -0.00567 0.00016 0.00002 -0.00023 109 5YZ 0.00946 0.00211 -0.00001 -0.00068 -0.00055 91 92 93 94 95 91 13 S 1S 2.15359 92 2S -0.59981 2.35108 93 2PX -0.00232 0.01004 2.06200 94 2PY -0.00350 0.01514 0.00544 2.06660 95 2PZ 0.00607 -0.02628 -0.00944 -0.01424 2.08311 96 3S 0.02888 -0.38954 -0.02791 -0.04211 0.07308 97 3PX 0.00639 -0.02766 -0.19608 -0.01506 0.02614 98 3PY 0.00964 -0.04174 -0.01506 -0.20882 0.03944 99 3PZ -0.01673 0.07242 0.02614 0.03944 -0.25453 100 4S 0.07331 -0.27904 -0.02384 -0.03597 0.06242 101 4PX 0.00108 -0.00779 -0.07543 -0.01397 0.02425 102 4PY 0.00163 -0.01176 -0.01397 -0.08725 0.03659 103 4PZ -0.00282 0.02041 0.02425 0.03659 -0.12965 104 5XX 0.02612 -0.03355 0.02422 -0.00225 0.00391 105 5YY 0.02583 -0.03228 -0.01178 0.02037 0.00299 106 5ZZ 0.02478 -0.02771 -0.00900 -0.01294 -0.01589 107 5XY -0.00040 0.00174 0.00571 -0.00810 -0.00277 108 5XZ 0.00069 -0.00302 -0.00990 -0.00277 -0.00489 109 5YZ 0.00105 -0.00455 -0.00277 -0.01096 -0.00663 96 97 98 99 100 96 3S 1.21259 97 3PX 0.07307 0.67984 98 3PY 0.11025 0.04031 0.71395 99 3PZ -0.19132 -0.06995 -0.10554 0.83626 100 4S 0.45112 0.06383 0.09632 -0.16712 0.24138 101 4PX 0.03631 0.14856 0.03842 -0.06667 0.02503 102 4PY 0.05479 0.03842 0.18105 -0.10059 0.03777 103 4PZ -0.09507 -0.06667 -0.10059 0.29764 -0.06554 104 5XX -0.00383 -0.06995 0.00755 -0.01313 -0.00545 105 5YY -0.00698 0.03456 -0.05912 -0.01044 -0.00448 106 5ZZ -0.01826 0.02651 0.03817 0.04681 -0.00101 107 5XY -0.00429 -0.01738 0.02261 0.00801 0.00132 108 5XZ 0.00745 0.03014 0.00801 0.01331 -0.00229 109 5YZ 0.01124 0.00801 0.03324 0.01797 -0.00346 101 102 103 104 105 101 4PX 0.04392 102 4PY 0.01952 0.06043 103 4PZ -0.03386 -0.05109 0.11965 104 5XX -0.00961 0.00021 -0.00037 0.01210 105 5YY 0.00333 -0.00950 -0.00013 -0.00540 0.01108 106 5ZZ 0.00253 0.00362 0.01033 -0.00399 -0.00305 107 5XY -0.00334 0.00147 0.00079 0.00127 -0.00306 108 5XZ 0.00579 0.00079 0.00055 -0.00221 -0.00002 109 5YZ 0.00079 0.00606 0.00060 -0.00141 -0.00157 106 107 108 109 106 5ZZ 0.00936 107 5XY 0.00167 0.00574 108 5XZ 0.00243 0.00055 0.00510 109 5YZ 0.00328 0.00142 0.00110 0.00564 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05304 2 2S -0.01273 0.31054 3 2PX 0.00000 0.00000 0.31809 4 2PY 0.00000 0.00000 0.00000 0.43200 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.43128 6 3S -0.03592 0.25414 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07992 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12143 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11871 10 4XX -0.00123 -0.00498 0.00000 0.00000 0.00000 11 4YY -0.00115 -0.00482 0.00000 0.00000 0.00000 12 4ZZ -0.00115 -0.00480 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00190 0.03100 0.01170 0.08684 0.00002 17 2S -0.00113 0.01575 0.00640 0.04187 0.00001 18 3PX -0.00003 0.00037 0.00033 0.00110 0.00000 19 3PY -0.00024 0.00275 0.00086 0.00158 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00107 21 3 H 1S -0.00190 0.03100 0.01169 0.02289 0.06397 22 2S -0.00113 0.01575 0.00640 0.01100 0.03088 23 3PX -0.00003 0.00037 0.00033 0.00031 0.00080 24 3PY -0.00006 0.00072 0.00023 0.00013 0.00107 25 3PZ -0.00017 0.00203 0.00063 0.00107 0.00039 26 4 H 1S -0.00191 0.03133 0.00440 0.02347 0.07060 27 2S -0.00098 0.01440 0.00310 0.01200 0.03610 28 3PX -0.00001 0.00015 0.00060 0.00014 0.00044 29 3PY -0.00006 0.00074 0.00010 0.00011 0.00125 30 3PZ -0.00019 0.00221 0.00031 0.00125 0.00070 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 33 2PX 0.00000 -0.00002 -0.00009 -0.00004 0.00000 34 2PY 0.00000 0.00000 -0.00005 -0.00002 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.00014 -0.00078 -0.00108 0.00001 37 3PX 0.00003 -0.00050 -0.00112 -0.00022 0.00000 38 3PY -0.00001 0.00001 -0.00130 -0.00062 0.00001 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00027 40 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 48 2PX 0.00000 -0.00002 -0.00009 -0.00001 -0.00003 49 2PY 0.00000 0.00000 -0.00001 0.00000 -0.00001 50 2PZ 0.00000 0.00000 -0.00003 -0.00001 -0.00001 51 3S 0.00000 -0.00014 -0.00078 -0.00017 -0.00090 52 3PX 0.00003 -0.00050 -0.00112 -0.00008 -0.00013 53 3PY 0.00000 0.00001 -0.00036 -0.00006 -0.00030 54 3PZ 0.00000 0.00000 -0.00094 -0.00026 -0.00025 55 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 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 0.00000 0.00002 0.00010 0.00002 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 -0.00009 -0.00037 0.00002 0.00009 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 0.00000 0.00001 -0.00012 0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 -0.00037 -0.00002 0.00014 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00002 0.00010 0.00001 0.00002 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00001 -0.00012 0.00008 -0.00003 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 S 1S 0.00000 0.00000 0.00001 0.00000 0.00000 92 2S 0.00000 -0.00001 -0.00057 0.00000 0.00000 93 2PX 0.00000 -0.00019 -0.00175 -0.00001 -0.00002 94 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 95 2PZ 0.00000 -0.00001 -0.00003 0.00000 0.00000 96 3S 0.00002 -0.00147 0.01505 0.00001 0.00002 97 3PX -0.00105 0.01810 0.08878 0.00043 0.00129 98 3PY -0.00001 0.00017 0.00063 0.00013 0.00002 99 3PZ -0.00002 0.00050 0.00190 0.00002 -0.00054 100 4S 0.00136 -0.01151 0.00437 -0.00036 -0.00109 101 4PX 0.00068 -0.00336 0.01640 0.00027 0.00082 102 4PY 0.00000 0.00016 0.00057 0.00295 0.00003 103 4PZ -0.00001 0.00047 0.00172 0.00003 0.00107 104 5XX -0.00010 0.00357 0.00876 0.00007 0.00022 105 5YY 0.00000 -0.00023 -0.00085 -0.00001 -0.00001 106 5ZZ 0.00000 -0.00020 -0.00070 -0.00002 0.00000 107 5XY 0.00000 0.00004 0.00023 0.00180 0.00001 108 5XZ 0.00000 0.00013 0.00070 0.00001 0.00153 109 5YZ 0.00000 0.00000 0.00001 0.00000 0.00002 6 7 8 9 10 6 3S 0.34363 7 3PX 0.00000 0.06760 8 3PY 0.00000 0.00000 0.10629 9 3PZ 0.00000 0.00000 0.00000 0.10210 10 4XX -0.00267 0.00000 0.00000 0.00000 0.00192 11 4YY -0.00406 0.00000 0.00000 0.00000 -0.00009 12 4ZZ -0.00418 0.00000 0.00000 0.00000 -0.00010 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04231 0.00577 0.05978 0.00003 -0.00108 17 2S 0.02004 0.00585 0.04468 0.00002 -0.00164 18 3PX 0.00026 0.00034 0.00027 0.00000 -0.00001 19 3PY 0.00163 0.00013 0.00005 0.00000 -0.00009 20 3PZ 0.00000 0.00000 0.00000 0.00070 0.00000 21 3 H 1S 0.04231 0.00577 0.01617 0.04363 -0.00108 22 2S 0.02004 0.00584 0.01209 0.03261 -0.00164 23 3PX 0.00026 0.00034 0.00008 0.00019 -0.00001 24 3PY 0.00044 0.00003 0.00028 0.00025 -0.00002 25 3PZ 0.00119 0.00009 0.00026 -0.00005 -0.00007 26 4 H 1S 0.04049 0.00173 0.01556 0.04679 -0.00098 27 2S 0.01489 0.00274 0.01218 0.03664 -0.00195 28 3PX 0.00010 0.00043 0.00004 0.00011 -0.00001 29 3PY 0.00043 0.00001 0.00026 0.00030 -0.00002 30 3PZ 0.00131 0.00003 0.00030 -0.00004 -0.00005 31 5 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000 32 2S -0.00014 -0.00016 -0.00033 0.00000 0.00000 33 2PX -0.00172 -0.00223 0.00015 -0.00001 0.00000 34 2PY -0.00012 -0.00093 -0.00022 0.00000 0.00000 35 2PZ -0.00001 -0.00001 0.00000 -0.00027 0.00000 36 3S -0.00046 -0.00168 -0.00343 0.00001 -0.00005 37 3PX -0.00522 -0.00372 0.00113 -0.00002 -0.00007 38 3PY 0.00013 -0.00272 -0.00080 0.00001 -0.00007 39 3PZ -0.00002 -0.00002 0.00001 -0.00156 0.00000 40 4XX 0.00013 0.00025 0.00005 0.00000 0.00000 41 4YY -0.00005 -0.00017 -0.00003 0.00000 0.00000 42 4ZZ -0.00002 -0.00004 0.00001 0.00000 0.00000 43 4XY 0.00000 0.00005 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00001 0.00002 0.00000 47 2S -0.00014 -0.00016 -0.00010 -0.00023 0.00000 48 2PX -0.00172 -0.00223 -0.00009 0.00023 0.00000 49 2PY -0.00016 -0.00043 -0.00006 -0.00017 0.00000 50 2PZ 0.00003 -0.00051 -0.00019 -0.00006 0.00000 51 3S -0.00046 -0.00168 -0.00064 -0.00278 -0.00005 52 3PX -0.00522 -0.00372 0.00001 0.00110 -0.00007 53 3PY -0.00027 -0.00107 -0.00065 -0.00077 -0.00002 54 3PZ 0.00038 -0.00167 -0.00076 -0.00014 -0.00005 55 4XX 0.00013 0.00024 0.00002 0.00003 0.00000 56 4YY -0.00002 -0.00003 0.00000 0.00001 0.00000 57 4ZZ -0.00006 -0.00017 0.00000 -0.00001 0.00000 58 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00004 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 61 7 H 1S 0.00003 0.00009 0.00000 0.00000 0.00000 62 2S 0.00056 0.00119 0.00010 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 -0.00027 -0.00032 0.00005 -0.00008 0.00000 67 2S -0.00170 -0.00176 0.00031 0.00005 -0.00003 68 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 69 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S -0.00005 -0.00001 -0.00003 -0.00009 0.00000 72 2S -0.00004 -0.00024 0.00007 -0.00010 -0.00001 73 3PX 0.00000 -0.00001 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 H 1S -0.00027 -0.00032 0.00002 -0.00005 0.00000 77 2S -0.00170 -0.00176 0.00001 0.00035 -0.00003 78 3PX 0.00000 -0.00001 0.00000 0.00001 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 81 11 H 1S 0.00003 0.00009 0.00000 0.00000 0.00000 82 2S 0.00056 0.00119 0.00006 0.00005 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S -0.00005 -0.00001 -0.00018 0.00006 0.00000 87 2S -0.00004 -0.00024 -0.00014 0.00011 -0.00001 88 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 S 1S -0.00004 -0.00003 0.00000 0.00000 0.00000 92 2S 0.00155 0.00054 -0.00002 -0.00005 -0.00007 93 2PX -0.00158 -0.00331 -0.00001 -0.00003 -0.00014 94 2PY -0.00001 -0.00002 -0.00008 0.00000 0.00000 95 2PZ -0.00002 -0.00005 0.00000 -0.00007 0.00000 96 3S -0.01493 0.00312 0.00012 0.00036 0.00243 97 3PX 0.04076 0.06606 0.00025 0.00074 0.00654 98 3PY 0.00021 0.00042 0.00186 0.00001 0.00006 99 3PZ 0.00064 0.00127 0.00001 0.00132 0.00019 100 4S -0.03652 -0.00626 -0.00045 -0.00135 0.00106 101 4PX -0.00246 0.01064 0.00019 0.00058 0.00234 102 4PY 0.00024 0.00051 0.00545 0.00002 0.00006 103 4PZ 0.00071 0.00154 0.00002 0.00358 0.00018 104 5XX 0.00894 0.00899 0.00008 0.00025 0.00064 105 5YY -0.00206 -0.00347 0.00001 -0.00005 -0.00005 106 5ZZ -0.00187 -0.00291 -0.00004 -0.00001 -0.00004 107 5XY 0.00004 0.00009 0.00224 0.00000 0.00002 108 5XZ 0.00012 0.00026 0.00000 0.00197 0.00005 109 5YZ 0.00000 0.00001 -0.00001 0.00001 0.00000 11 12 13 14 15 11 4YY 0.00110 12 4ZZ -0.00005 0.00111 13 4XY 0.00000 0.00000 0.00031 14 4XZ 0.00000 0.00000 0.00000 0.00037 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00085 16 2 H 1S 0.00378 -0.00122 0.00084 0.00000 0.00000 17 2S 0.00309 -0.00209 0.00016 0.00000 0.00000 18 3PX 0.00001 -0.00002 -0.00001 0.00000 0.00000 19 3PY 0.00004 -0.00004 0.00003 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00008 21 3 H 1S -0.00105 0.00140 0.00020 0.00065 0.00222 22 2S -0.00092 0.00155 0.00003 0.00013 0.00036 23 3PX -0.00003 -0.00001 0.00000 0.00000 0.00003 24 3PY 0.00000 -0.00006 0.00000 0.00001 -0.00001 25 3PZ -0.00006 0.00002 0.00001 0.00001 0.00002 26 4 H 1S -0.00105 0.00162 0.00008 0.00025 0.00235 27 2S -0.00093 0.00194 0.00002 0.00007 0.00042 28 3PX -0.00002 -0.00001 0.00000 -0.00001 0.00002 29 3PY 0.00000 -0.00006 0.00000 0.00001 0.00000 30 3PZ -0.00007 0.00003 0.00001 0.00000 0.00003 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00008 -0.00002 0.00005 0.00000 0.00000 37 3PX 0.00008 0.00000 0.00009 0.00000 0.00000 38 3PY 0.00006 -0.00003 0.00006 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00003 0.00001 0.00004 0.00002 52 3PX 0.00002 0.00005 0.00002 0.00007 0.00001 53 3PY 0.00001 0.00000 0.00000 0.00002 0.00000 54 3PZ 0.00000 0.00001 0.00001 0.00003 0.00001 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 0.00000 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 0.00000 0.00000 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 0.00001 -0.00001 -0.00001 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 0.00000 0.00000 -0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00003 0.00000 -0.00002 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00001 0.00000 -0.00001 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 96 3S -0.00025 -0.00018 0.00005 0.00016 0.00000 97 3PX -0.00108 -0.00115 0.00004 0.00013 0.00000 98 3PY 0.00000 -0.00002 0.00078 -0.00001 0.00002 99 3PZ 0.00000 0.00000 -0.00001 0.00094 0.00002 100 4S -0.00036 0.00030 0.00002 0.00005 0.00000 101 4PX -0.00053 -0.00088 0.00000 -0.00001 0.00000 102 4PY -0.00002 -0.00001 0.00022 0.00000 0.00001 103 4PZ -0.00001 -0.00006 0.00000 0.00039 0.00000 104 5XX -0.00008 -0.00009 0.00001 0.00004 0.00000 105 5YY 0.00002 0.00000 0.00001 0.00000 0.00000 106 5ZZ 0.00000 0.00001 0.00000 0.00001 0.00000 107 5XY 0.00000 0.00001 -0.00007 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00000 -0.00006 -0.00001 109 5YZ 0.00000 0.00000 0.00001 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.20877 17 2S 0.08372 0.08517 18 3PX 0.00000 0.00000 0.00020 19 3PY 0.00000 0.00000 0.00000 0.00045 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 21 3 H 1S -0.00031 -0.00368 0.00000 0.00006 0.00004 22 2S -0.00368 -0.00778 0.00000 0.00007 0.00012 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00008 0.00022 0.00000 0.00000 0.00000 25 3PZ 0.00001 -0.00003 0.00000 0.00000 0.00000 26 4 H 1S -0.00036 -0.00419 0.00000 0.00004 0.00004 27 2S -0.00448 -0.00985 -0.00001 0.00004 0.00013 28 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 29 3PY 0.00007 0.00019 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00002 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00007 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00003 0.00056 0.00000 0.00000 0.00000 37 3PX 0.00002 0.00049 0.00000 0.00000 0.00000 38 3PY 0.00006 0.00080 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00001 0.00000 0.00000 0.00000 48 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 50 2PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 51 3S -0.00005 -0.00004 0.00000 0.00000 0.00000 52 3PX -0.00004 -0.00004 0.00000 0.00000 0.00000 53 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 54 3PZ -0.00007 -0.00022 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00005 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 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 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 77 2S -0.00002 -0.00025 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00013 0.00000 0.00000 0.00000 87 2S 0.00013 0.00123 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 S 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 0.00029 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00019 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00005 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00034 -0.00366 0.00001 -0.00001 0.00000 97 3PX -0.00094 -0.00756 0.00015 -0.00002 0.00000 98 3PY -0.00013 -0.00182 0.00001 0.00000 0.00000 99 3PZ 0.00001 0.00003 0.00000 0.00000 0.00000 100 4S -0.00361 -0.00802 -0.00004 -0.00004 -0.00001 101 4PX -0.00287 -0.00447 0.00011 -0.00006 0.00001 102 4PY 0.00092 0.00054 0.00001 -0.00001 0.00000 103 4PZ 0.00004 0.00007 0.00001 0.00000 0.00000 104 5XX 0.00001 -0.00057 0.00001 0.00000 0.00000 105 5YY 0.00001 0.00054 0.00000 0.00000 0.00000 106 5ZZ 0.00000 -0.00011 0.00000 0.00000 0.00000 107 5XY 0.00011 0.00054 0.00000 0.00000 0.00000 108 5XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20877 22 2S 0.08372 0.08517 23 3PX 0.00000 0.00000 0.00020 24 3PY 0.00000 0.00000 0.00000 0.00021 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 26 4 H 1S -0.00036 -0.00419 0.00000 0.00000 0.00008 27 2S -0.00448 -0.00985 -0.00001 0.00000 0.00017 28 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00008 0.00015 0.00000 0.00000 0.00001 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00001 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00006 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 36 3S -0.00005 -0.00004 0.00000 0.00000 0.00000 37 3PX -0.00004 -0.00004 0.00000 0.00000 0.00000 38 3PY 0.00000 -0.00014 0.00000 0.00000 0.00000 39 3PZ -0.00009 -0.00009 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00002 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00007 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 51 3S 0.00003 0.00056 0.00000 0.00000 0.00000 52 3PX 0.00002 0.00049 0.00000 0.00000 0.00000 53 3PY 0.00001 0.00017 0.00000 0.00000 0.00000 54 3PZ 0.00005 0.00062 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 0.00000 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 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 67 2S -0.00002 -0.00025 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 0.00013 0.00000 0.00000 0.00000 72 2S 0.00013 0.00123 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 S 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 0.00029 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00019 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 96 3S -0.00034 -0.00366 0.00001 0.00000 0.00000 97 3PX -0.00094 -0.00756 0.00015 0.00000 -0.00001 98 3PY -0.00001 -0.00057 0.00001 0.00000 0.00000 99 3PZ -0.00010 -0.00122 0.00000 0.00000 0.00000 100 4S -0.00361 -0.00802 -0.00004 -0.00003 -0.00002 101 4PX -0.00287 -0.00447 0.00011 -0.00001 -0.00005 102 4PY 0.00042 0.00038 0.00003 0.00000 0.00000 103 4PZ 0.00053 0.00023 0.00000 0.00000 -0.00001 104 5XX 0.00001 -0.00057 0.00001 0.00000 0.00000 105 5YY 0.00000 0.00001 0.00000 0.00000 0.00000 106 5ZZ 0.00001 0.00038 0.00000 0.00000 0.00000 107 5XY 0.00004 0.00016 0.00000 0.00000 0.00000 108 5XZ 0.00007 0.00036 0.00000 0.00000 0.00000 109 5YZ 0.00001 0.00004 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21044 27 2S 0.08946 0.10195 28 3PX 0.00000 0.00000 0.00016 29 3PY 0.00000 0.00000 0.00000 0.00021 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00015 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00020 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00010 0.00000 0.00000 0.00000 36 3S -0.00027 -0.00170 -0.00001 0.00000 0.00000 37 3PX -0.00008 -0.00046 0.00000 0.00000 0.00000 38 3PY -0.00018 -0.00098 -0.00001 0.00000 0.00000 39 3PZ -0.00009 0.00004 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 0.00000 0.00000 0.00000 48 2PX 0.00000 -0.00015 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 50 2PZ 0.00000 -0.00010 0.00000 0.00000 0.00000 51 3S -0.00027 -0.00170 -0.00001 0.00000 0.00000 52 3PX -0.00008 -0.00046 0.00000 0.00000 0.00000 53 3PY -0.00022 -0.00058 0.00000 0.00000 0.00000 54 3PZ -0.00004 -0.00037 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 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 0.00034 0.00000 0.00000 0.00000 67 2S 0.00034 0.00335 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 -0.00002 0.00000 0.00000 0.00000 72 2S -0.00001 -0.00025 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 H 1S 0.00000 0.00034 0.00000 0.00000 0.00000 77 2S 0.00034 0.00335 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 87 2S -0.00001 -0.00025 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00022 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00012 0.00000 0.00000 0.00000 96 3S -0.00009 0.00145 0.00000 0.00000 0.00000 97 3PX -0.00097 -0.00934 0.00010 0.00000 -0.00001 98 3PY -0.00012 -0.00177 0.00001 0.00000 0.00000 99 3PZ -0.00035 -0.00532 0.00003 0.00000 0.00000 100 4S 0.00204 0.01145 0.00001 0.00000 -0.00001 101 4PX -0.00576 -0.01281 0.00009 -0.00002 -0.00007 102 4PY -0.00043 -0.00239 0.00003 0.00001 0.00000 103 4PZ -0.00129 -0.00720 0.00008 0.00000 0.00000 104 5XX -0.00001 -0.00053 0.00000 0.00000 0.00000 105 5YY 0.00000 -0.00004 0.00000 0.00000 0.00000 106 5ZZ 0.00000 0.00010 0.00000 0.00000 0.00000 107 5XY 0.00002 0.00011 0.00000 0.00000 0.00000 108 5XZ 0.00007 0.00032 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00003 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 C 1S 2.05304 32 2S -0.01273 0.31054 33 2PX 0.00000 0.00000 0.42259 34 2PY 0.00000 0.00000 0.00000 0.32700 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.43180 36 3S -0.03592 0.25414 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11794 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.08330 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.11881 40 4XX -0.00116 -0.00480 0.00000 0.00000 0.00000 41 4YY -0.00122 -0.00501 0.00000 0.00000 0.00000 42 4ZZ -0.00115 -0.00479 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00002 0.00000 -0.00011 -0.00004 50 2PZ 0.00000 0.00000 0.00000 -0.00004 -0.00001 51 3S 0.00000 -0.00014 0.00000 -0.00091 -0.00094 52 3PX 0.00000 0.00000 -0.00019 0.00000 0.00000 53 3PY 0.00003 -0.00048 0.00000 -0.00134 -0.00046 54 3PZ 0.00000 -0.00001 0.00000 -0.00123 -0.00029 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 57 4ZZ 0.00000 0.00000 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 -0.00190 0.03100 0.09856 -0.00001 0.00001 62 2S -0.00113 0.01575 0.04827 0.00000 0.00001 63 3PX -0.00027 0.00312 0.00289 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00098 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00108 66 8 H 1S -0.00191 0.03133 0.01293 0.01448 0.07105 67 2S -0.00098 0.01440 0.00615 0.00879 0.03626 68 3PX -0.00003 0.00040 0.00046 0.00012 0.00058 69 3PY -0.00004 0.00047 0.00017 0.00022 0.00110 70 3PZ -0.00019 0.00222 0.00065 0.00089 0.00071 71 9 H 1S -0.00190 0.03100 0.01195 0.02267 0.06393 72 2S -0.00113 0.01575 0.00548 0.01189 0.03090 73 3PX -0.00003 0.00037 0.00053 0.00016 0.00047 74 3PY -0.00006 0.00072 0.00024 0.00006 0.00139 75 3PZ -0.00017 0.00203 0.00053 0.00118 0.00040 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 0.00000 -0.00039 0.00013 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00001 0.00007 -0.00010 -0.00003 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00002 0.00000 0.00010 0.00002 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 S 1S 0.00000 0.00000 0.00000 0.00001 0.00000 92 2S 0.00000 -0.00001 -0.00006 -0.00051 0.00000 93 2PX 0.00000 -0.00001 0.00000 -0.00015 0.00000 94 2PY 0.00000 -0.00018 -0.00016 -0.00148 -0.00002 95 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 96 3S 0.00002 -0.00147 0.00154 0.01356 -0.00001 97 3PX -0.00008 0.00119 -0.00078 0.00819 0.00001 98 3PY -0.00099 0.01722 0.00906 0.07448 0.00083 99 3PZ -0.00002 0.00037 0.00006 0.00127 -0.00046 100 4S 0.00136 -0.01151 0.00196 0.00185 -0.00089 101 4PX 0.00008 -0.00100 0.00234 0.00137 -0.00002 102 4PY 0.00060 -0.00212 0.00267 0.01424 0.00064 103 4PZ -0.00001 0.00039 0.00005 0.00130 0.00126 104 5XX 0.00000 -0.00025 0.00006 -0.00058 -0.00001 105 5YY -0.00008 0.00301 0.00209 0.00601 0.00013 106 5ZZ 0.00000 -0.00020 -0.00001 -0.00072 0.00000 107 5XY -0.00002 0.00066 0.00035 0.00231 0.00001 108 5XZ 0.00000 0.00000 0.00000 0.00001 0.00008 109 5YZ 0.00000 0.00009 0.00003 0.00046 0.00154 36 37 38 39 40 36 3S 0.34362 37 3PX 0.00000 0.10304 38 3PY 0.00000 0.00000 0.07082 39 3PZ 0.00000 0.00000 0.00000 0.10214 40 4XX -0.00395 0.00000 0.00000 0.00000 0.00120 41 4YY -0.00277 0.00000 0.00000 0.00000 -0.00006 42 4ZZ -0.00419 0.00000 0.00000 0.00000 -0.00010 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00001 0.00002 0.00000 47 2S -0.00014 0.00000 -0.00025 -0.00024 0.00000 48 2PX 0.00000 -0.00019 0.00000 0.00000 0.00000 49 2PY -0.00186 0.00000 -0.00253 0.00002 0.00000 50 2PZ 0.00001 0.00000 -0.00075 -0.00006 0.00000 51 3S -0.00046 0.00000 -0.00224 -0.00287 0.00000 52 3PX 0.00000 -0.00105 0.00000 0.00000 0.00000 53 3PY -0.00543 0.00000 -0.00414 0.00023 0.00000 54 3PZ 0.00032 0.00000 -0.00252 -0.00020 -0.00001 55 4XX 0.00000 0.00000 -0.00002 0.00001 0.00000 56 4YY 0.00011 0.00000 0.00025 0.00004 0.00000 57 4ZZ -0.00006 0.00000 -0.00017 -0.00001 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 0.00001 0.00000 0.00004 0.00000 0.00000 61 7 H 1S 0.04231 0.06561 -0.00003 -0.00001 0.00439 62 2S 0.02004 0.05056 -0.00001 0.00000 0.00339 63 3PX 0.00189 0.00018 0.00000 0.00000 0.00006 64 3PY 0.00000 0.00000 0.00060 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00070 0.00000 66 8 H 1S 0.04049 0.00922 0.00766 0.04719 -0.00105 67 2S 0.01489 0.00646 0.00826 0.03683 -0.00142 68 3PX 0.00023 0.00043 0.00001 0.00014 -0.00001 69 3PY 0.00029 0.00004 0.00026 0.00027 -0.00001 70 3PZ 0.00131 0.00018 0.00015 -0.00004 -0.00006 71 9 H 1S 0.04231 0.00927 0.01283 0.04348 -0.00100 72 2S 0.02004 0.00642 0.01156 0.03257 -0.00120 73 3PX 0.00022 0.00047 0.00002 0.00011 -0.00001 74 3PY 0.00048 0.00007 0.00017 0.00033 -0.00002 75 3PZ 0.00119 0.00015 0.00021 -0.00005 -0.00005 76 10 H 1S -0.00027 -0.00006 -0.00023 -0.00006 0.00000 77 2S -0.00170 -0.00013 -0.00158 0.00031 -0.00001 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 -0.00001 0.00001 0.00000 80 3PZ -0.00001 0.00000 -0.00001 0.00000 0.00000 81 11 H 1S -0.00005 -0.00009 -0.00010 0.00006 0.00000 82 2S -0.00004 -0.00003 -0.00036 0.00011 0.00001 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00003 0.00000 0.00008 0.00000 0.00000 87 2S 0.00056 0.00002 0.00121 0.00006 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 S 1S -0.00004 -0.00001 -0.00002 0.00000 0.00000 92 2S 0.00155 0.00013 0.00038 -0.00004 0.00000 93 2PX -0.00014 0.00003 -0.00039 0.00000 0.00000 94 2PY -0.00145 -0.00042 -0.00266 -0.00001 0.00000 95 2PZ -0.00001 0.00000 -0.00003 -0.00007 0.00000 96 3S -0.01493 -0.00017 0.00349 0.00028 -0.00030 97 3PX 0.00335 -0.00143 0.00878 0.00001 -0.00009 98 3PY 0.03783 0.00954 0.05237 0.00037 -0.00054 99 3PZ 0.00044 0.00006 0.00076 0.00145 0.00002 100 4S -0.03653 0.00122 -0.00820 -0.00108 -0.00051 101 4PX -0.00124 0.00421 0.00164 -0.00002 -0.00006 102 4PY -0.00086 0.00301 0.00825 0.00043 -0.00003 103 4PZ 0.00058 0.00006 0.00113 0.00381 0.00004 104 5XX -0.00153 -0.00065 -0.00173 -0.00004 0.00002 105 5YY 0.00758 0.00227 0.00632 0.00015 -0.00015 106 5ZZ -0.00189 -0.00014 -0.00289 0.00000 0.00000 107 5XY 0.00094 0.00085 0.00104 0.00001 0.00000 108 5XZ 0.00000 -0.00001 0.00001 0.00017 0.00000 109 5YZ 0.00007 0.00001 0.00017 0.00188 0.00000 41 42 43 44 45 41 4YY 0.00161 42 4ZZ -0.00005 0.00112 43 4XY 0.00000 0.00000 0.00045 44 4XZ 0.00000 0.00000 0.00000 0.00059 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00061 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 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 0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00004 0.00003 0.00000 0.00000 0.00006 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00004 0.00005 0.00000 0.00000 0.00010 54 3PZ -0.00003 0.00002 0.00000 0.00000 0.00004 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 0.00000 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 -0.00085 -0.00122 -0.00001 0.00000 0.00000 62 2S -0.00178 -0.00209 0.00000 0.00000 0.00000 63 3PX -0.00004 -0.00005 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 -0.00008 0.00000 66 8 H 1S -0.00106 0.00169 0.00014 0.00142 0.00113 67 2S -0.00153 0.00199 0.00004 0.00024 0.00024 68 3PX -0.00002 -0.00003 -0.00001 -0.00002 0.00001 69 3PY -0.00001 -0.00003 0.00001 0.00003 -0.00001 70 3PZ -0.00007 0.00003 0.00001 0.00002 0.00001 71 9 H 1S -0.00112 0.00135 0.00020 0.00131 0.00158 72 2S -0.00134 0.00152 0.00004 0.00021 0.00029 73 3PX -0.00003 -0.00004 -0.00001 -0.00001 0.00002 74 3PY 0.00000 -0.00003 0.00000 0.00004 0.00000 75 3PZ -0.00008 0.00002 0.00002 0.00001 0.00002 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00002 0.00003 0.00000 0.00000 -0.00003 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S -0.00002 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00006 0.00000 -0.00001 0.00000 0.00000 93 2PX -0.00002 0.00000 0.00000 0.00000 0.00000 94 2PY -0.00009 0.00000 -0.00004 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 96 3S 0.00231 -0.00019 0.00026 0.00001 0.00012 97 3PX 0.00108 -0.00005 0.00014 0.00000 0.00004 98 3PY 0.00438 -0.00112 0.00146 0.00001 0.00001 99 3PZ 0.00006 0.00000 0.00004 0.00003 0.00098 100 4S 0.00123 0.00029 0.00002 -0.00001 0.00005 101 4PX 0.00024 -0.00006 0.00011 0.00000 0.00001 102 4PY 0.00169 -0.00085 0.00013 0.00000 -0.00002 103 4PZ 0.00007 -0.00005 0.00001 0.00002 0.00040 104 5XX -0.00009 0.00000 0.00000 0.00000 0.00000 105 5YY 0.00046 -0.00004 0.00015 0.00000 0.00002 106 5ZZ -0.00002 0.00001 -0.00002 0.00000 0.00001 107 5XY 0.00013 -0.00004 -0.00001 0.00000 0.00001 108 5XZ 0.00001 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00002 0.00000 0.00001 0.00003 -0.00010 46 47 48 49 50 46 6 C 1S 2.05304 47 2S -0.01273 0.31054 48 2PX 0.00000 0.00000 0.42260 49 2PY 0.00000 0.00000 0.00000 0.41401 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.34476 51 3S -0.03592 0.25414 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.11794 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.11335 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.08875 55 4XX -0.00116 -0.00480 0.00000 0.00000 0.00000 56 4YY -0.00117 -0.00477 0.00000 0.00000 0.00000 57 4ZZ -0.00120 -0.00503 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 0.00000 0.00001 0.00007 -0.00010 -0.00003 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 -0.00015 -0.00010 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 0.00000 0.00002 0.00000 0.00008 0.00005 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 H 1S -0.00191 0.03133 0.01296 0.02895 0.05656 77 2S -0.00098 0.01440 0.00617 0.01384 0.03120 78 3PX -0.00003 0.00040 0.00046 0.00024 0.00046 79 3PY -0.00008 0.00089 0.00024 0.00002 0.00105 80 3PZ -0.00015 0.00180 0.00058 0.00131 0.00053 81 11 H 1S -0.00190 0.03100 0.09856 0.00000 0.00000 82 2S -0.00113 0.01575 0.04827 0.00001 0.00000 83 3PX -0.00027 0.00312 0.00289 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00001 0.00107 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00098 86 12 H 1S -0.00190 0.03100 0.01194 0.08662 0.00000 87 2S -0.00113 0.01575 0.00547 0.04277 0.00004 88 3PX -0.00003 0.00037 0.00053 0.00064 0.00000 89 3PY -0.00023 0.00275 0.00076 0.00202 0.00001 90 3PZ 0.00000 0.00000 0.00000 0.00002 0.00098 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00001 92 2S 0.00000 -0.00001 -0.00006 -0.00012 -0.00038 93 2PX 0.00000 -0.00001 0.00000 -0.00003 -0.00012 94 2PY 0.00000 -0.00002 -0.00003 -0.00002 -0.00022 95 2PZ 0.00000 -0.00016 -0.00013 -0.00025 -0.00102 96 3S 0.00002 -0.00147 0.00154 0.00293 0.01062 97 3PX -0.00008 0.00119 -0.00078 0.00167 0.00652 98 3PY -0.00015 0.00218 0.00166 -0.00044 0.01216 99 3PZ -0.00086 0.01540 0.00745 0.01401 0.05041 100 4S 0.00136 -0.01151 0.00195 0.00391 -0.00295 101 4PX 0.00008 -0.00099 0.00234 0.00038 0.00098 102 4PY 0.00016 -0.00198 0.00036 0.00128 0.00159 103 4PZ 0.00043 0.00024 0.00236 0.00434 0.01023 104 5XX 0.00000 -0.00025 0.00006 -0.00009 -0.00051 105 5YY 0.00000 -0.00019 0.00010 -0.00013 -0.00023 106 5ZZ -0.00006 0.00210 0.00148 0.00281 0.00251 107 5XY 0.00000 0.00014 0.00008 0.00000 0.00052 108 5XZ -0.00002 0.00053 0.00026 0.00054 0.00135 109 5YZ -0.00003 0.00099 0.00054 -0.00005 0.00251 51 52 53 54 55 51 3S 0.34363 52 3PX 0.00000 0.10304 53 3PY 0.00000 0.00000 0.09781 54 3PZ 0.00000 0.00000 0.00000 0.07515 55 4XX -0.00395 0.00000 0.00000 0.00000 0.00120 56 4YY -0.00391 0.00000 0.00000 0.00000 -0.00007 57 4ZZ -0.00306 0.00000 0.00000 0.00000 -0.00008 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 -0.00005 -0.00009 0.00004 -0.00008 0.00000 62 2S -0.00004 -0.00003 -0.00001 -0.00024 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 0.00000 0.00000 0.00000 0.00000 0.00000 66 8 H 1S -0.00027 -0.00006 -0.00025 -0.00005 0.00000 67 2S -0.00170 -0.00013 -0.00087 -0.00040 -0.00001 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.00003 0.00000 0.00003 0.00005 0.00000 72 2S 0.00056 0.00002 0.00063 0.00064 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 H 1S 0.04049 0.00924 0.02053 0.03431 -0.00105 77 2S 0.01489 0.00647 0.01450 0.03058 -0.00141 78 3PX 0.00023 0.00043 0.00007 0.00008 -0.00001 79 3PY 0.00052 0.00007 0.00018 0.00019 -0.00002 80 3PZ 0.00109 0.00015 0.00034 -0.00007 -0.00005 81 11 H 1S 0.04231 0.06561 -0.00004 0.00000 0.00439 82 2S 0.02004 0.05056 -0.00001 0.00000 0.00339 83 3PX 0.00189 0.00018 0.00000 0.00000 0.00006 84 3PY 0.00000 0.00000 0.00070 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00060 0.00000 86 12 H 1S 0.04231 0.00926 0.05641 -0.00010 -0.00100 87 2S 0.02004 0.00641 0.04414 0.00000 -0.00120 88 3PX 0.00022 0.00047 0.00013 0.00000 -0.00001 89 3PY 0.00167 0.00022 0.00006 0.00000 -0.00007 90 3PZ 0.00000 0.00000 0.00000 0.00060 0.00000 91 13 S 1S -0.00004 -0.00001 -0.00001 -0.00001 0.00000 92 2S 0.00155 0.00013 0.00026 0.00009 0.00000 93 2PX -0.00014 0.00003 -0.00008 -0.00031 0.00000 94 2PY -0.00026 -0.00008 0.00006 -0.00059 0.00000 95 2PZ -0.00120 -0.00035 -0.00066 -0.00160 0.00000 96 3S -0.01493 -0.00017 -0.00039 0.00416 -0.00030 97 3PX 0.00335 -0.00142 0.00180 0.00699 -0.00009 98 3PY 0.00628 0.00179 -0.00304 0.01317 -0.00020 99 3PZ 0.03199 0.00780 0.01477 0.03007 -0.00032 100 4S -0.03652 0.00121 0.00254 -0.01182 -0.00051 101 4PX -0.00124 0.00421 0.00041 0.00122 -0.00006 102 4PY -0.00248 0.00039 0.00263 0.00209 -0.00015 103 4PZ 0.00220 0.00268 0.00499 0.00392 0.00015 104 5XX -0.00153 -0.00065 -0.00021 -0.00157 0.00002 105 5YY -0.00087 0.00016 -0.00109 -0.00041 -0.00001 106 5ZZ 0.00523 0.00165 0.00312 0.00283 -0.00010 107 5XY 0.00019 0.00020 0.00001 0.00033 0.00000 108 5XZ 0.00074 0.00064 0.00033 0.00055 0.00000 109 5YZ 0.00140 0.00033 0.00015 0.00102 -0.00004 56 57 58 59 60 56 4YY 0.00101 57 4ZZ 0.00000 0.00141 58 4XY 0.00000 0.00000 0.00055 59 4XZ 0.00000 0.00000 0.00000 0.00050 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00082 61 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 -0.00001 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 0.00001 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 0.00000 0.00000 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 H 1S -0.00050 0.00027 0.00068 0.00088 0.00198 77 2S -0.00045 0.00075 0.00010 0.00018 0.00040 78 3PX -0.00003 -0.00003 -0.00001 -0.00002 0.00002 79 3PY 0.00000 -0.00007 0.00000 0.00002 0.00001 80 3PZ -0.00004 0.00001 0.00004 0.00001 0.00002 81 11 H 1S -0.00110 -0.00096 -0.00001 0.00000 0.00000 82 2S -0.00191 -0.00196 0.00000 0.00000 0.00000 83 3PX -0.00005 -0.00005 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 -0.00007 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 86 12 H 1S 0.00281 -0.00098 0.00152 -0.00001 -0.00002 87 2S 0.00246 -0.00199 0.00025 0.00000 0.00000 88 3PX -0.00003 -0.00001 -0.00002 0.00000 0.00000 89 3PY 0.00003 -0.00003 0.00005 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00007 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00005 0.00000 -0.00001 -0.00002 93 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00001 94 2PY 0.00000 -0.00003 0.00000 -0.00001 0.00000 95 2PZ 0.00000 -0.00003 -0.00001 -0.00003 -0.00005 96 3S -0.00029 0.00211 0.00004 0.00023 0.00042 97 3PX -0.00004 0.00088 0.00003 0.00011 0.00022 98 3PY -0.00021 0.00170 0.00000 0.00022 0.00000 99 3PZ 0.00007 0.00083 0.00032 0.00100 0.00193 100 4S -0.00029 0.00189 0.00002 -0.00001 -0.00003 101 4PX -0.00013 0.00031 0.00002 0.00009 0.00001 102 4PY -0.00019 0.00060 0.00002 0.00001 0.00006 103 4PZ 0.00058 0.00002 0.00005 0.00009 0.00018 104 5XX -0.00001 -0.00007 0.00000 0.00000 -0.00002 105 5YY 0.00002 -0.00009 0.00000 -0.00001 0.00000 106 5ZZ -0.00007 0.00028 0.00006 0.00006 0.00010 107 5XY 0.00000 0.00001 0.00000 0.00000 0.00000 108 5XZ -0.00004 0.00007 0.00000 0.00000 0.00008 109 5YZ -0.00001 0.00012 0.00000 0.00008 0.00002 61 62 63 64 65 61 7 H 1S 0.20877 62 2S 0.08372 0.08517 63 3PX 0.00000 0.00000 0.00052 64 3PY 0.00000 0.00000 0.00000 0.00014 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 66 8 H 1S -0.00036 -0.00419 0.00003 0.00001 0.00004 67 2S -0.00448 -0.00985 -0.00001 0.00004 0.00014 68 3PX 0.00007 0.00022 0.00000 0.00000 0.00000 69 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 70 3PZ 0.00001 -0.00004 0.00000 0.00000 0.00000 71 9 H 1S -0.00031 -0.00368 0.00004 0.00002 0.00004 72 2S -0.00368 -0.00778 0.00002 0.00006 0.00012 73 3PX 0.00008 0.00024 0.00000 0.00000 0.00000 74 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 75 3PZ 0.00001 -0.00003 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 77 2S -0.00002 -0.00025 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00013 0.00000 0.00000 0.00000 82 2S 0.00013 0.00123 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 S 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 0.00029 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00011 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00034 -0.00366 -0.00001 0.00001 0.00000 97 3PX -0.00046 -0.00502 0.00001 0.00005 0.00000 98 3PY -0.00061 -0.00437 0.00001 0.00008 0.00000 99 3PZ 0.00001 0.00004 0.00000 0.00000 0.00000 100 4S -0.00361 -0.00802 -0.00008 0.00000 0.00000 101 4PX 0.00081 -0.00025 0.00001 0.00005 0.00000 102 4PY -0.00274 -0.00367 -0.00006 0.00007 0.00000 103 4PZ 0.00003 0.00006 0.00000 0.00000 0.00000 104 5XX 0.00008 0.00121 0.00000 0.00000 0.00000 105 5YY -0.00005 -0.00097 0.00000 0.00000 0.00000 106 5ZZ 0.00000 -0.00010 0.00000 0.00000 0.00000 107 5XY 0.00010 0.00026 0.00000 0.00000 0.00000 108 5XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 8 H 1S 0.21045 67 2S 0.08946 0.10195 68 3PX 0.00000 0.00000 0.00016 69 3PY 0.00000 0.00000 0.00000 0.00021 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 71 9 H 1S -0.00036 -0.00448 0.00000 0.00000 0.00008 72 2S -0.00419 -0.00985 0.00000 0.00001 0.00015 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 75 3PZ 0.00008 0.00017 0.00000 0.00000 0.00001 76 10 H 1S 0.00000 0.00034 0.00000 0.00000 0.00000 77 2S 0.00034 0.00335 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 82 2S -0.00001 -0.00025 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00027 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00011 0.00000 0.00000 0.00000 96 3S -0.00009 0.00145 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00013 0.00000 0.00000 0.00000 98 3PY -0.00110 -0.01147 0.00000 0.00011 -0.00001 99 3PZ -0.00033 -0.00507 0.00000 0.00002 0.00000 100 4S 0.00204 0.01145 0.00000 0.00000 -0.00001 101 4PX -0.00006 0.00017 0.00000 0.00000 0.00000 102 4PY -0.00623 -0.01570 0.00001 0.00009 -0.00007 103 4PZ -0.00119 -0.00687 0.00000 0.00008 0.00000 104 5XX 0.00000 -0.00018 0.00000 0.00000 0.00000 105 5YY 0.00002 -0.00024 0.00000 0.00000 0.00000 106 5ZZ 0.00000 0.00009 0.00000 0.00000 0.00000 107 5XY 0.00000 -0.00003 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00007 0.00035 0.00000 0.00000 0.00000 71 72 73 74 75 71 9 H 1S 0.20877 72 2S 0.08372 0.08517 73 3PX 0.00000 0.00000 0.00016 74 3PY 0.00000 0.00000 0.00000 0.00025 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 S 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 0.00029 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 96 3S -0.00034 -0.00366 0.00000 0.00001 0.00000 97 3PX -0.00002 -0.00005 0.00000 0.00000 0.00000 98 3PY -0.00092 -0.00796 0.00000 0.00016 -0.00001 99 3PZ -0.00012 -0.00134 0.00000 0.00000 0.00000 100 4S -0.00361 -0.00802 0.00001 -0.00007 -0.00002 101 4PX -0.00018 -0.00021 0.00000 0.00000 0.00000 102 4PY -0.00227 -0.00386 0.00001 0.00013 -0.00005 103 4PZ 0.00054 0.00021 0.00000 0.00000 -0.00001 104 5XX -0.00001 -0.00020 0.00000 0.00000 0.00000 105 5YY 0.00005 -0.00019 0.00000 0.00001 0.00000 106 5ZZ 0.00001 0.00041 0.00000 0.00000 0.00000 107 5XY -0.00001 -0.00005 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00008 0.00042 0.00000 0.00000 0.00000 76 77 78 79 80 76 10 H 1S 0.21044 77 2S 0.08946 0.10195 78 3PX 0.00000 0.00000 0.00016 79 3PY 0.00000 0.00000 0.00000 0.00022 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 81 11 H 1S -0.00036 -0.00448 0.00007 0.00000 0.00000 82 2S -0.00419 -0.00985 0.00022 -0.00001 -0.00005 83 3PX 0.00003 -0.00001 0.00000 0.00000 0.00000 84 3PY 0.00001 0.00005 0.00000 0.00000 0.00000 85 3PZ 0.00003 0.00013 0.00000 0.00000 0.00000 86 12 H 1S -0.00036 -0.00448 0.00000 0.00008 0.00000 87 2S -0.00419 -0.00985 0.00000 0.00021 -0.00005 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00005 0.00004 0.00000 0.00000 0.00000 90 3PZ 0.00003 0.00013 0.00000 0.00000 0.00000 91 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00038 0.00000 0.00000 0.00000 96 3S -0.00009 0.00145 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00012 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00021 0.00000 0.00000 0.00000 99 3PZ -0.00143 -0.01676 0.00000 0.00001 0.00011 100 4S 0.00204 0.01145 0.00000 0.00000 -0.00001 101 4PX -0.00006 0.00016 0.00000 0.00000 0.00000 102 4PY -0.00007 0.00028 0.00000 0.00000 -0.00001 103 4PZ -0.00734 -0.02285 0.00001 0.00002 0.00009 104 5XX 0.00000 -0.00018 0.00000 0.00000 0.00000 105 5YY -0.00001 -0.00026 0.00000 0.00000 0.00000 106 5ZZ 0.00010 0.00051 0.00000 0.00000 0.00001 107 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 109 5YZ 0.00000 -0.00004 0.00000 0.00000 0.00000 81 82 83 84 85 81 11 H 1S 0.20877 82 2S 0.08372 0.08517 83 3PX 0.00000 0.00000 0.00052 84 3PY 0.00000 0.00000 0.00000 0.00012 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 86 12 H 1S -0.00031 -0.00368 0.00004 0.00005 0.00000 87 2S -0.00368 -0.00778 0.00002 0.00017 0.00000 88 3PX 0.00008 0.00024 0.00000 0.00000 0.00000 89 3PY 0.00001 -0.00005 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 S 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 0.00029 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00008 0.00000 0.00000 0.00000 96 3S -0.00034 -0.00366 -0.00001 0.00000 0.00001 97 3PX -0.00046 -0.00502 0.00001 0.00001 0.00004 98 3PY -0.00018 -0.00109 0.00000 0.00000 0.00001 99 3PZ -0.00042 -0.00324 0.00001 0.00001 0.00006 100 4S -0.00361 -0.00801 -0.00008 0.00001 -0.00002 101 4PX 0.00081 -0.00025 0.00001 0.00001 0.00004 102 4PY -0.00071 -0.00103 -0.00001 0.00000 0.00001 103 4PZ -0.00201 -0.00258 -0.00004 0.00001 0.00005 104 5XX 0.00008 0.00121 0.00000 0.00000 0.00000 105 5YY -0.00001 -0.00022 0.00000 0.00000 0.00000 106 5ZZ -0.00004 -0.00075 0.00000 0.00000 0.00000 107 5XY 0.00003 0.00009 0.00000 0.00000 0.00000 108 5XZ 0.00007 0.00016 0.00000 0.00000 0.00000 109 5YZ -0.00001 -0.00010 0.00000 0.00000 0.00000 86 87 88 89 90 86 12 H 1S 0.20877 87 2S 0.08372 0.08517 88 3PX 0.00000 0.00000 0.00016 89 3PY 0.00000 0.00000 0.00000 0.00048 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 91 13 S 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 0.00029 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00015 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00009 0.00000 0.00000 0.00000 96 3S -0.00034 -0.00366 0.00000 -0.00001 0.00001 97 3PX -0.00002 -0.00005 0.00000 0.00000 0.00000 98 3PY -0.00061 -0.00593 0.00000 0.00002 0.00005 99 3PZ -0.00043 -0.00336 0.00000 0.00002 0.00006 100 4S -0.00361 -0.00802 0.00001 -0.00007 -0.00002 101 4PX -0.00018 -0.00021 0.00000 0.00000 0.00000 102 4PY 0.00026 -0.00106 0.00000 0.00001 0.00004 103 4PZ -0.00199 -0.00259 0.00000 -0.00003 0.00005 104 5XX -0.00001 -0.00020 0.00000 0.00000 0.00000 105 5YY 0.00010 0.00127 0.00000 0.00000 0.00000 106 5ZZ -0.00004 -0.00074 0.00000 0.00000 0.00000 107 5XY 0.00000 -0.00002 0.00000 0.00000 0.00000 108 5XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 109 5YZ 0.00007 0.00011 0.00000 0.00000 0.00000 91 92 93 94 95 91 13 S 1S 2.15359 92 2S -0.15759 2.35108 93 2PX 0.00000 0.00000 2.06200 94 2PY 0.00000 0.00000 0.00000 2.06660 95 2PZ 0.00000 0.00000 0.00000 0.00000 2.08311 96 3S 0.00030 -0.12575 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 -0.06088 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.06484 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07903 100 4S 0.00237 -0.06950 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 -0.00525 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 -0.00608 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00903 104 5XX 0.00006 -0.00525 0.00000 0.00000 0.00000 105 5YY 0.00006 -0.00505 0.00000 0.00000 0.00000 106 5ZZ 0.00006 -0.00433 0.00000 0.00000 0.00000 107 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 1.21259 97 3PX 0.00000 0.67984 98 3PY 0.00000 0.00000 0.71395 99 3PZ 0.00000 0.00000 0.00000 0.83626 100 4S 0.37367 0.00000 0.00000 0.00000 0.24138 101 4PX 0.00000 0.09411 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.11470 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.18855 0.00000 104 5XX -0.00280 0.00000 0.00000 0.00000 -0.00325 105 5YY -0.00509 0.00000 0.00000 0.00000 -0.00268 106 5ZZ -0.01333 0.00000 0.00000 0.00000 -0.00060 107 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4PX 0.04392 102 4PY 0.00000 0.06043 103 4PZ 0.00000 0.00000 0.11965 104 5XX 0.00000 0.00000 0.00000 0.01210 105 5YY 0.00000 0.00000 0.00000 -0.00180 0.01108 106 5ZZ 0.00000 0.00000 0.00000 -0.00133 -0.00102 107 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 106 5ZZ 0.00936 107 5XY 0.00000 0.00574 108 5XZ 0.00000 0.00000 0.00510 109 5YZ 0.00000 0.00000 0.00000 0.00564 Gross orbital populations: 1 1 1 C 1S 1.99203 2 2S 0.69066 3 2PX 0.57286 4 2PY 0.76007 5 2PZ 0.75901 6 3S 0.71238 7 3PX 0.22907 8 3PY 0.39374 9 3PZ 0.38497 10 4XX -0.00297 11 4YY -0.00834 12 4ZZ -0.00808 13 4XY 0.00294 14 4XZ 0.00325 15 4YZ 0.00631 16 2 H 1S 0.51495 17 2S 0.25545 18 3PX 0.00308 19 3PY 0.00724 20 3PZ 0.00214 21 3 H 1S 0.51495 22 2S 0.25544 23 3PX 0.00308 24 3PY 0.00349 25 3PZ 0.00589 26 4 H 1S 0.51822 27 2S 0.26803 28 3PX 0.00248 29 3PY 0.00351 30 3PZ 0.00632 31 5 C 1S 1.99203 32 2S 0.69066 33 2PX 0.74436 34 2PY 0.58776 35 2PZ 0.75983 36 3S 0.71237 37 3PX 0.37742 38 3PY 0.24523 39 3PZ 0.38512 40 4XX -0.00702 41 4YY -0.00442 42 4ZZ -0.00806 43 4XY 0.00313 44 4XZ 0.00388 45 4YZ 0.00559 46 6 C 1S 1.99203 47 2S 0.69066 48 2PX 0.74438 49 2PY 0.73007 50 2PZ 0.61749 51 3S 0.71238 52 3PX 0.37743 53 3PY 0.35775 54 3PZ 0.27260 55 4XX -0.00702 56 4YY -0.00798 57 4ZZ -0.00498 58 4XY 0.00362 59 4XZ 0.00339 60 4YZ 0.00608 61 7 H 1S 0.51495 62 2S 0.25545 63 3PX 0.00826 64 3PY 0.00206 65 3PZ 0.00214 66 8 H 1S 0.51822 67 2S 0.26803 68 3PX 0.00274 69 3PY 0.00324 70 3PZ 0.00632 71 9 H 1S 0.51495 72 2S 0.25545 73 3PX 0.00275 74 3PY 0.00380 75 3PZ 0.00591 76 10 H 1S 0.51822 77 2S 0.26803 78 3PX 0.00274 79 3PY 0.00355 80 3PZ 0.00602 81 11 H 1S 0.51495 82 2S 0.25545 83 3PX 0.00826 84 3PY 0.00218 85 3PZ 0.00203 86 12 H 1S 0.51495 87 2S 0.25544 88 3PX 0.00275 89 3PY 0.00767 90 3PZ 0.00204 91 13 S 1S 1.99862 92 2S 1.98932 93 2PX 1.98833 94 2PY 1.98871 95 2PZ 1.99008 96 3S 1.43319 97 3PX 0.93593 98 3PY 0.97015 99 3PZ 1.09288 100 4S 0.35934 101 4PX 0.14025 102 4PY 0.17429 103 4PZ 0.29645 104 5XX 0.01960 105 5YY 0.01404 106 5ZZ -0.00098 107 5XY 0.01921 108 5XZ 0.01609 109 5YZ 0.01798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162744 0.381878 0.381879 0.376232 -0.030119 -0.030121 2 H 0.381878 0.462162 -0.014861 -0.018396 0.002099 -0.000574 3 H 0.381879 -0.014861 0.462154 -0.018396 -0.000573 0.002100 4 H 0.376232 -0.018396 -0.018396 0.492072 -0.004098 -0.004096 5 C -0.030119 0.002099 -0.000573 -0.004098 5.162741 -0.030120 6 C -0.030121 -0.000574 0.002100 -0.004096 -0.030120 5.162741 7 H 0.002100 -0.000053 0.000001 0.000005 0.381879 -0.000574 8 H -0.004097 0.000005 -0.000282 0.004026 0.376234 -0.004097 9 H -0.000574 0.000001 0.001492 -0.000282 0.381879 0.002100 10 H -0.004098 -0.000282 0.000005 0.004026 -0.004096 0.376233 11 H 0.002100 0.000001 -0.000053 0.000005 -0.000574 0.381878 12 H -0.000573 0.001492 0.000001 -0.000282 0.002100 0.381880 13 S 0.250554 -0.030611 -0.030612 -0.032255 0.250550 0.250554 7 8 9 10 11 12 1 C 0.002100 -0.004097 -0.000574 -0.004098 0.002100 -0.000573 2 H -0.000053 0.000005 0.000001 -0.000282 0.000001 0.001492 3 H 0.000001 -0.000282 0.001492 0.000005 -0.000053 0.000001 4 H 0.000005 0.004026 -0.000282 0.004026 0.000005 -0.000282 5 C 0.381879 0.376234 0.381879 -0.004096 -0.000574 0.002100 6 C -0.000574 -0.004097 0.002100 0.376233 0.381878 0.381880 7 H 0.462160 -0.018396 -0.014862 -0.000282 0.001492 0.000001 8 H -0.018396 0.492068 -0.018395 0.004025 -0.000282 0.000005 9 H -0.014862 -0.018395 0.462161 0.000005 0.000001 -0.000053 10 H -0.000282 0.004025 0.000005 0.492072 -0.018395 -0.018398 11 H 0.001492 -0.000282 0.000001 -0.018395 0.462165 -0.014861 12 H 0.000001 0.000005 -0.000053 -0.018398 -0.014861 0.462154 13 S -0.030614 -0.032254 -0.030613 -0.032255 -0.030612 -0.030613 13 1 C 0.250554 2 H -0.030611 3 H -0.030612 4 H -0.032255 5 C 0.250550 6 C 0.250554 7 H -0.030614 8 H -0.032254 9 H -0.030613 10 H -0.032255 11 H -0.030612 12 H -0.030613 13 S 14.972246 Mulliken charges: 1 1 C -0.487904 2 H 0.217139 3 H 0.217147 4 H 0.201439 5 C -0.487902 6 C -0.487902 7 H 0.217144 8 H 0.201441 9 H 0.217141 10 H 0.201440 11 H 0.217136 12 H 0.217147 13 S 0.556534 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147822 5 C 0.147823 6 C 0.147821 13 S 0.556534 Electronic spatial extent (au): = 794.1864 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7510 Y= -1.9922 Z= 1.6967 Tot= 8.1809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1692 YY= -23.8501 ZZ= -27.6604 XY= 2.0339 XZ= -0.6891 YZ= 2.3881 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.7240 YY= -2.9569 ZZ= -6.7671 XY= 2.0339 XZ= -0.6891 YZ= 2.3881 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 87.9009 YYY= 22.5835 ZZZ= -12.8265 XYY= 39.4679 XXY= 6.4851 XXZ= -7.1622 XZZ= 42.7161 YZZ= 8.4471 YYZ= -5.3586 XYZ= -2.2153 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -478.9800 YYYY= -185.7544 ZZZZ= -123.7895 XXXY= -29.2165 XXXZ= 18.4973 YYYX= -31.8618 YYYZ= -16.2485 ZZZX= 3.7813 ZZZY= -20.5533 XXYY= -128.6399 XXZZ= -119.9450 YYZZ= -50.3100 XXYZ= -4.0508 YYXZ= 2.2390 ZZXY= -5.2776 N-N= 1.859333100088D+02 E-N=-1.583491535529D+03 KE= 5.151294220406D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.167024 120.978256 2 O -10.418278 15.883050 3 O -10.418277 15.883051 4 O -10.418270 15.882761 5 O -8.225553 18.498350 6 O -6.188155 17.505053 7 O -6.188155 17.505055 8 O -6.182047 17.520700 9 O -1.069009 1.909194 10 O -0.920911 1.421112 11 O -0.920906 1.421105 12 O -0.812027 1.817483 13 O -0.668674 1.044679 14 O -0.662045 1.229682 15 O -0.662043 1.229702 16 O -0.622335 1.050127 17 O -0.622329 1.050133 18 O -0.602574 1.076957 19 O -0.580553 1.398709 20 O -0.580548 1.398725 21 O -0.515165 1.860825 22 V -0.176286 1.786080 23 V -0.176278 1.786048 24 V -0.134331 2.056827 25 V -0.099297 1.261239 26 V -0.058110 0.834326 27 V -0.058106 0.834328 28 V -0.057519 0.914982 29 V -0.027771 1.094538 30 V -0.027766 1.094576 31 V -0.004887 1.015970 32 V -0.004874 1.016043 33 V 0.013518 1.038427 34 V 0.160883 2.140592 35 V 0.176224 2.095911 36 V 0.176225 2.095919 37 V 0.233664 1.721765 38 V 0.233668 1.721773 39 V 0.252774 1.742143 40 V 0.372573 2.079053 41 V 0.396283 1.912931 42 V 0.396286 1.912918 43 V 0.455826 1.832828 44 V 0.487938 1.887782 45 V 0.487946 1.887776 46 V 0.563745 2.278679 47 V 0.585577 1.813742 48 V 0.593170 2.122892 49 V 0.593188 2.122911 50 V 0.650360 2.430011 51 V 0.650361 2.429973 52 V 0.655383 2.418528 53 V 0.669339 2.430175 54 V 0.710744 2.502143 55 V 0.710747 2.502189 56 V 0.717183 2.476217 57 V 0.717189 2.476345 58 V 0.718450 2.507886 59 V 0.803909 2.775975 60 V 0.803915 2.776023 61 V 1.092659 2.267001 62 V 1.108035 2.319277 63 V 1.108050 2.319299 64 V 1.216477 2.475990 65 V 1.240798 2.512590 66 V 1.240801 2.512591 67 V 1.317584 2.586094 68 V 1.317593 2.586111 69 V 1.398809 2.681686 70 V 1.749364 3.571085 71 V 1.818314 2.884428 72 V 1.818323 2.884385 73 V 1.825189 3.153889 74 V 1.825516 2.832749 75 V 1.844128 3.124713 76 V 1.844132 3.124714 77 V 1.872853 3.216331 78 V 1.872857 3.216355 79 V 1.897360 3.266975 80 V 1.913191 3.547309 81 V 1.913204 3.547398 82 V 2.150356 3.285724 83 V 2.150358 3.285726 84 V 2.152198 3.250578 85 V 2.154103 3.311427 86 V 2.164213 3.353663 87 V 2.164222 3.353675 88 V 2.384104 3.473585 89 V 2.421769 3.506141 90 V 2.421774 3.506147 91 V 2.595165 3.785810 92 V 2.595172 3.785816 93 V 2.621664 3.804899 94 V 2.632500 3.773449 95 V 2.638824 3.793305 96 V 2.638827 3.793309 97 V 2.937501 5.041143 98 V 2.990322 4.939644 99 V 2.990324 4.939648 100 V 3.186769 5.072463 101 V 3.202345 5.067607 102 V 3.202346 5.067610 103 V 3.218480 5.053842 104 V 3.226173 5.083328 105 V 3.226174 5.083322 106 V 3.702385 12.397057 107 V 4.206440 10.206812 108 V 4.240025 9.991767 109 V 4.240026 9.991767 Total kinetic energy from orbitals= 5.151294220406D+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: [S(CH3)3]+ optimization Storage needed: 36272 in NPA, 48039 in NBO ( 917503025 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99943 -10.30669 2 C 1 S Val( 2S) 1.21222 -0.55115 3 C 1 S Ryd( 3S) 0.00152 0.95233 4 C 1 S Ryd( 4S) 0.00002 4.06518 5 C 1 px Val( 2p) 0.99810 -0.35782 6 C 1 px Ryd( 3p) 0.00208 0.42729 7 C 1 py Val( 2p) 1.31615 -0.32484 8 C 1 py Ryd( 3p) 0.00075 0.46065 9 C 1 pz Val( 2p) 1.31054 -0.32292 10 C 1 pz Ryd( 3p) 0.00070 0.44578 11 C 1 dxy Ryd( 3d) 0.00028 1.86507 12 C 1 dxz Ryd( 3d) 0.00036 1.83226 13 C 1 dyz Ryd( 3d) 0.00073 2.17832 14 C 1 dx2y2 Ryd( 3d) 0.00146 2.00296 15 C 1 dz2 Ryd( 3d) 0.00097 2.11952 16 H 2 S Val( 1S) 0.70163 -0.09040 17 H 2 S Ryd( 2S) 0.00058 0.44972 18 H 2 px Ryd( 2p) 0.00014 2.16371 19 H 2 py Ryd( 2p) 0.00031 2.72247 20 H 2 pz Ryd( 2p) 0.00004 2.11239 21 H 3 S Val( 1S) 0.70163 -0.09039 22 H 3 S Ryd( 2S) 0.00058 0.44971 23 H 3 px Ryd( 2p) 0.00014 2.16369 24 H 3 py Ryd( 2p) 0.00011 2.27789 25 H 3 pz Ryd( 2p) 0.00025 2.55702 26 H 4 S Val( 1S) 0.71953 -0.10088 27 H 4 S Ryd( 2S) 0.00141 0.45770 28 H 4 px Ryd( 2p) 0.00011 2.10289 29 H 4 py Ryd( 2p) 0.00011 2.27873 30 H 4 pz Ryd( 2p) 0.00027 2.60923 31 C 5 S Cor( 1S) 1.99943 -10.30669 32 C 5 S Val( 2S) 1.21221 -0.55115 33 C 5 S Ryd( 3S) 0.00152 0.95233 34 C 5 S Ryd( 4S) 0.00002 4.06518 35 C 5 px Val( 2p) 1.28998 -0.32813 36 C 5 px Ryd( 3p) 0.00099 0.46139 37 C 5 py Val( 2p) 1.02296 -0.35467 38 C 5 py Ryd( 3p) 0.00184 0.42642 39 C 5 pz Val( 2p) 1.31187 -0.32278 40 C 5 pz Ryd( 3p) 0.00071 0.44590 41 C 5 dxy Ryd( 3d) 0.00053 1.78132 42 C 5 dxz Ryd( 3d) 0.00055 1.97753 43 C 5 dyz Ryd( 3d) 0.00052 2.02974 44 C 5 dx2y2 Ryd( 3d) 0.00122 2.08600 45 C 5 dz2 Ryd( 3d) 0.00098 2.12355 46 C 6 S Cor( 1S) 1.99943 -10.30669 47 C 6 S Val( 2S) 1.21222 -0.55115 48 C 6 S Ryd( 3S) 0.00152 0.95233 49 C 6 S Ryd( 4S) 0.00002 4.06518 50 C 6 px Val( 2p) 1.29001 -0.32813 51 C 6 px Ryd( 3p) 0.00099 0.46140 52 C 6 py Val( 2p) 1.26408 -0.33001 53 C 6 py Ryd( 3p) 0.00119 0.45421 54 C 6 pz Val( 2p) 1.07071 -0.34744 55 C 6 pz Ryd( 3p) 0.00136 0.41811 56 C 6 dxy Ryd( 3d) 0.00052 1.93686 57 C 6 dxz Ryd( 3d) 0.00055 1.82206 58 C 6 dyz Ryd( 3d) 0.00088 1.96827 59 C 6 dx2y2 Ryd( 3d) 0.00074 2.25960 60 C 6 dz2 Ryd( 3d) 0.00110 2.01135 61 H 7 S Val( 1S) 0.70163 -0.09040 62 H 7 S Ryd( 2S) 0.00058 0.44972 63 H 7 px Ryd( 2p) 0.00037 2.81367 64 H 7 py Ryd( 2p) 0.00008 2.07235 65 H 7 pz Ryd( 2p) 0.00004 2.11256 66 H 8 S Val( 1S) 0.71953 -0.10087 67 H 8 S Ryd( 2S) 0.00141 0.45769 68 H 8 px Ryd( 2p) 0.00007 2.19356 69 H 8 py Ryd( 2p) 0.00014 2.18564 70 H 8 pz Ryd( 2p) 0.00027 2.61166 71 H 9 S Val( 1S) 0.70163 -0.09040 72 H 9 S Ryd( 2S) 0.00058 0.44971 73 H 9 px Ryd( 2p) 0.00007 2.19519 74 H 9 py Ryd( 2p) 0.00018 2.24581 75 H 9 pz Ryd( 2p) 0.00025 2.55758 76 H 10 S Val( 1S) 0.71953 -0.10087 77 H 10 S Ryd( 2S) 0.00141 0.45770 78 H 10 px Ryd( 2p) 0.00007 2.19375 79 H 10 py Ryd( 2p) 0.00013 2.29465 80 H 10 pz Ryd( 2p) 0.00028 2.50246 81 H 11 S Val( 1S) 0.70164 -0.09040 82 H 11 S Ryd( 2S) 0.00058 0.44972 83 H 11 px Ryd( 2p) 0.00037 2.81368 84 H 11 py Ryd( 2p) 0.00005 2.11087 85 H 11 pz Ryd( 2p) 0.00007 2.07402 86 H 12 S Val( 1S) 0.70163 -0.09039 87 H 12 S Ryd( 2S) 0.00058 0.44972 88 H 12 px Ryd( 2p) 0.00007 2.19510 89 H 12 py Ryd( 2p) 0.00035 2.72886 90 H 12 pz Ryd( 2p) 0.00007 2.07464 91 S 13 S Cor( 1S) 2.00000 -88.28746 92 S 13 S Cor( 2S) 1.99923 -8.86826 93 S 13 S Val( 3S) 1.54981 -0.91687 94 S 13 S Ryd( 4S) 0.00228 0.67086 95 S 13 S Ryd( 5S) 0.00001 3.65491 96 S 13 px Cor( 2p) 1.99990 -6.18023 97 S 13 px Val( 3p) 1.02659 -0.40543 98 S 13 px Ryd( 4p) 0.00251 0.19142 99 S 13 py Cor( 2p) 1.99990 -6.17967 100 S 13 py Val( 3p) 1.10002 -0.41259 101 S 13 py Ryd( 4p) 0.00316 0.19220 102 S 13 pz Cor( 2p) 1.99992 -6.17767 103 S 13 pz Val( 3p) 1.36345 -0.43831 104 S 13 pz Ryd( 4p) 0.00550 0.19502 105 S 13 dxy Ryd( 3d) 0.00498 0.69173 106 S 13 dxz Ryd( 3d) 0.00453 0.68419 107 S 13 dyz Ryd( 3d) 0.00491 0.71870 108 S 13 dx2y2 Ryd( 3d) 0.00944 0.83982 109 S 13 dz2 Ryd( 3d) 0.00740 0.78616 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.84531 1.99943 4.83701 0.00887 6.84531 H 2 0.29729 0.00000 0.70163 0.00108 0.70271 H 3 0.29729 0.00000 0.70163 0.00108 0.70271 H 4 0.27858 0.00000 0.71953 0.00189 0.72142 C 5 -0.84532 1.99943 4.83703 0.00887 6.84532 C 6 -0.84531 1.99943 4.83702 0.00887 6.84531 H 7 0.29729 0.00000 0.70163 0.00108 0.70271 H 8 0.27858 0.00000 0.71953 0.00189 0.72142 H 9 0.29729 0.00000 0.70163 0.00108 0.70271 H 10 0.27858 0.00000 0.71953 0.00189 0.72142 H 11 0.29729 0.00000 0.70164 0.00108 0.70271 H 12 0.29729 0.00000 0.70163 0.00108 0.70271 S 13 0.91646 9.99896 5.03987 0.04472 15.08354 ======================================================================= * Total * 1.00000 15.99724 25.91931 0.08345 42.00000 Natural Population -------------------------------------------------------- Core 15.99724 ( 99.9827% of 16) Valence 25.91931 ( 99.6896% of 26) Natural Minimal Basis 41.91655 ( 99.8013% of 42) Natural Rydberg Basis 0.08345 ( 0.1987% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.62) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.72) C 5 [core]2S( 1.21)2p( 3.62) C 6 [core]2S( 1.21)2p( 3.62) H 7 1S( 0.70) H 8 1S( 0.72) H 9 1S( 0.70) H 10 1S( 0.72) H 11 1S( 0.70) H 12 1S( 0.70) S 13 [core]3S( 1.55)3p( 3.49)3d( 0.03)4p( 0.01) 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 41.83529 0.16471 8 12 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99722 ( 99.983% of 16) Valence Lewis 25.83806 ( 99.377% of 26) ================== ============================ Total Lewis 41.83529 ( 99.608% of 42) ----------------------------------------------------- Valence non-Lewis 0.12482 ( 0.297% of 42) Rydberg non-Lewis 0.03989 ( 0.095% of 42) ================== ============================ Total non-Lewis 0.16471 ( 0.392% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98721) BD ( 1) C 1 - H 2 ( 64.82%) 0.8051* C 1 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.2938 -0.0154 0.8048 -0.0062 0.0194 0.0003 -0.0057 0.0003 -0.0001 -0.0176 -0.0121 ( 35.18%) 0.5931* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0116 -0.0198 0.0001 2. (1.98721) BD ( 1) C 1 - H 3 ( 64.82%) 0.8051* C 1 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.2937 -0.0154 -0.4200 0.0029 -0.6868 0.0055 0.0026 0.0051 0.0167 -0.0031 0.0130 ( 35.18%) 0.5931* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0116 0.0099 0.0172 3. (1.99413) BD ( 1) C 1 - H 4 ( 64.22%) 0.8014* C 1 s( 27.28%)p 2.66( 72.68%)d 0.00( 0.05%) 0.0001 0.5223 -0.0019 0.0010 -0.1772 -0.0216 -0.4164 -0.0004 0.7222 0.0007 0.0011 -0.0018 -0.0164 -0.0035 0.0130 ( 35.78%) 0.5981* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0089 0.0104 -0.0181 4. (1.98632) BD ( 1) C 1 - S 13 ( 48.66%) 0.6976* C 1 s( 19.69%)p 4.07( 80.18%)d 0.01( 0.14%) 0.0003 0.4435 0.0141 -0.0033 0.8910 -0.0030 0.0440 0.0056 -0.0763 -0.0098 0.0032 -0.0056 0.0001 0.0316 -0.0183 ( 51.34%) 0.7165* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4116 -0.0075 0.0012 0.0000 -0.8977 0.0257 0.0000 -0.0642 -0.0179 0.0000 0.1112 0.0311 0.0162 -0.0281 -0.0041 0.0639 -0.0342 5. (1.98721) BD ( 1) C 5 - H 7 ( 64.82%) 0.8051* C 5 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.8569 -0.0003 0.0084 -0.0166 -0.0004 0.0000 0.0073 -0.0010 0.0001 0.0170 -0.0121 ( 35.18%) 0.5931* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0227 0.0039 0.0007 6. (1.99413) BD ( 1) C 5 - H 8 ( 64.22%) 0.8014* C 5 s( 27.28%)p 2.66( 72.68%)d 0.00( 0.05%) 0.0001 0.5223 -0.0019 0.0010 -0.3105 0.0072 -0.3239 -0.0204 0.7246 0.0002 0.0032 -0.0142 -0.0080 0.0015 0.0134 ( 35.78%) 0.5981* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0062 0.0123 -0.0181 7. (1.98721) BD ( 1) C 5 - H 9 ( 64.82%) 0.8051* C 5 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.3055 0.0082 -0.4121 -0.0135 -0.6864 0.0051 0.0040 0.0144 0.0102 0.0011 0.0127 ( 35.18%) 0.5931* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0055 0.0141 0.0173 8. (1.98632) BD ( 1) C 5 - S 13 ( 48.66%) 0.6976* C 5 s( 19.69%)p 4.07( 80.18%)d 0.01( 0.14%) 0.0003 0.4435 0.0141 -0.0033 -0.2742 0.0061 0.8504 -0.0007 -0.0566 -0.0099 -0.0186 0.0016 -0.0038 -0.0259 -0.0185 ( 51.34%) 0.7165* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4116 -0.0075 0.0012 0.0000 0.2585 -0.0251 0.0000 -0.8643 0.0173 0.0000 0.0918 0.0319 -0.0307 0.0056 -0.0251 -0.0590 -0.0351 9. (1.99413) BD ( 1) C 6 - H 10 ( 64.22%) 0.8014* C 6 s( 27.28%)p 2.66( 72.68%)d 0.00( 0.05%) 0.0001 0.5223 -0.0019 0.0010 -0.3108 0.0072 -0.4643 0.0100 0.6435 0.0177 0.0107 -0.0099 -0.0147 -0.0043 0.0034 ( 35.78%) 0.5981* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0035 0.0062 0.0095 -0.0197 10. (1.98721) BD ( 1) C 6 - H 11 ( 64.82%) 0.8051* C 6 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 0.8569 -0.0003 -0.0041 0.0083 -0.0072 0.0144 -0.0028 -0.0068 0.0018 0.0184 -0.0096 ( 35.18%) 0.5931* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 -0.0227 -0.0025 -0.0030 11. (1.98721) BD ( 1) C 6 - H 12 ( 64.82%) 0.8051* C 6 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 -0.0056 0.0006 -0.3053 0.0082 0.8006 0.0024 0.0121 0.0142 -0.0144 0.0037 -0.0050 -0.0120 -0.0099 ( 35.18%) 0.5931* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0011 0.0055 -0.0220 -0.0035 12. (1.98632) BD ( 1) C 6 - S 13 ( 48.66%) 0.6976* C 6 s( 19.69%)p 4.07( 80.18%)d 0.01( 0.14%) -0.0003 -0.4435 -0.0141 0.0033 0.2741 -0.0061 0.3775 -0.0089 0.7642 0.0044 -0.0079 -0.0169 -0.0232 0.0026 -0.0219 ( 51.34%) 0.7165* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4116 0.0075 -0.0012 0.0000 -0.2584 0.0251 0.0000 -0.3541 0.0363 0.0000 -0.7938 -0.0010 -0.0105 -0.0293 -0.0395 0.0032 -0.0614 13. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 1) S 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99923) CR ( 2) S 13 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99990) CR ( 3) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99990) CR ( 4) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99992) CR ( 5) S 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.97348) LP ( 1) S 13 s( 49.16%)p 1.03( 50.83%)d 0.00( 0.01%) 0.0000 -0.0002 0.7011 0.0057 -0.0013 0.0000 0.2237 0.0114 0.0000 0.3375 0.0172 0.0000 -0.5857 -0.0299 -0.0026 0.0045 0.0068 0.0011 -0.0052 22. (0.00237) RY*( 1) C 1 s( 47.74%)p 0.90( 42.76%)d 0.20( 9.50%) 0.0000 -0.0165 0.6900 0.0329 -0.0156 -0.5650 0.0036 0.1641 -0.0062 -0.2849 0.1390 -0.2412 -0.0703 0.1108 -0.0169 23. (0.00088) RY*( 2) C 1 s( 0.00%)p 1.00( 80.67%)d 0.24( 19.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0096 0.7782 0.0055 0.4484 0.3770 0.2173 0.0314 0.0270 0.0469 24. (0.00042) RY*( 3) C 1 s( 5.59%)p14.43( 80.66%)d 2.46( 13.75%) 0.0000 0.0143 0.2069 0.1136 -0.0194 0.5260 -0.0029 0.3633 0.0051 -0.6305 -0.1691 0.2934 0.0758 0.0845 -0.0995 25. (0.00013) RY*( 4) C 1 s( 0.90%)p28.09( 25.31%)d81.91( 73.79%) 0.0000 -0.0134 -0.0282 0.0896 0.0194 -0.5024 -0.0018 -0.0084 0.0032 0.0143 -0.4091 0.7100 0.1637 -0.1990 0.0056 26. (0.00005) RY*( 5) C 1 s( 16.56%)p 1.75( 28.91%)d 3.29( 54.53%) 27. (0.00002) RY*( 6) C 1 s( 0.00%)p 1.00( 17.91%)d 4.58( 82.09%) 28. (0.00000) RY*( 7) C 1 s( 97.92%)p 0.01( 0.95%)d 0.01( 1.13%) 29. (0.00000) RY*( 8) C 1 s( 0.01%)p 1.00( 0.51%)d99.99( 99.49%) 30. (0.00001) RY*( 9) C 1 s( 27.06%)p 0.67( 18.12%)d 2.03( 54.82%) 31. (0.00000) RY*(10) C 1 s( 4.28%)p 1.03( 4.42%)d21.34( 91.30%) 32. (0.00061) RY*( 1) H 2 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1761 0.0832 -0.0577 33. (0.00005) RY*( 2) H 2 s( 3.18%)p30.49( 96.82%) 34. (0.00004) RY*( 3) H 2 s( 0.87%)p99.99( 99.13%) 35. (0.00001) RY*( 4) H 2 s( 0.13%)p99.99( 99.87%) 36. (0.00061) RY*( 1) H 3 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.1760 0.0083 -0.1009 37. (0.00005) RY*( 2) H 3 s( 4.04%)p23.72( 95.96%) 38. (0.00004) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 40. (0.00145) RY*( 1) H 4 s( 97.99%)p 0.02( 2.01%) -0.0037 0.9899 0.1342 -0.0229 0.0397 41. (0.00005) RY*( 2) H 4 s( 1.96%)p50.10( 98.04%) 42. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.11%)p99.99( 99.89%) 44. (0.00237) RY*( 1) C 5 s( 47.74%)p 0.90( 42.76%)d 0.20( 9.50%) 0.0000 -0.0165 0.6900 0.0329 0.0087 0.3460 -0.0132 -0.4663 -0.0066 -0.3003 0.0254 0.0229 -0.2478 -0.1784 -0.0246 45. (0.00088) RY*( 2) C 5 s( 0.00%)p 1.00( 80.67%)d 0.24( 19.33%) 0.0000 0.0000 0.0000 0.0000 0.0091 0.7383 0.0033 0.2671 0.0054 0.4360 0.2711 -0.0348 0.2111 -0.2665 0.0543 46. (0.00042) RY*( 3) C 5 s( 5.59%)p14.43( 80.66%)d 2.46( 13.75%) 0.0000 0.0143 0.2069 0.1136 0.0042 0.1404 -0.0193 0.6302 0.0047 -0.6239 -0.1753 -0.0401 0.3072 0.0519 -0.0897 47. (0.00013) RY*( 4) C 5 s( 0.90%)p28.10( 25.31%)d81.95( 73.79%) 0.0000 -0.0134 -0.0282 0.0896 -0.0085 0.1695 0.0174 -0.4732 0.0036 0.0030 -0.1582 -0.1087 0.7187 0.4285 0.0292 48. (0.00005) RY*( 5) C 5 s( 16.56%)p 1.75( 28.91%)d 3.29( 54.54%) 49. (0.00002) RY*( 6) C 5 s( 5.25%)p 3.47( 18.20%)d14.58( 76.55%) 50. (0.00000) RY*( 7) C 5 s( 0.06%)p13.54( 0.83%)d99.99( 99.11%) 51. (0.00000) RY*( 8) C 5 s( 97.72%)p 0.01( 0.99%)d 0.01( 1.29%) 52. (0.00001) RY*( 9) C 5 s( 25.42%)p 0.81( 20.54%)d 2.13( 54.04%) 53. (0.00000) RY*(10) C 5 s( 0.81%)p 1.68( 1.36%)d99.99( 97.82%) 54. (0.00237) RY*( 1) C 6 s( 47.74%)p 0.90( 42.76%)d 0.20( 9.50%) 0.0000 -0.0165 0.6900 0.0329 0.0087 0.3459 0.0124 0.4937 0.0081 0.2529 -0.0325 -0.0106 -0.0273 0.0118 0.3049 55. (0.00088) RY*( 2) C 6 s( 0.00%)p 1.00( 80.67%)d 0.24( 19.33%) 0.0000 0.0000 0.0000 0.0000 -0.0091 -0.7385 0.0063 0.5110 0.0001 0.0124 0.1059 0.2521 -0.1797 0.2935 -0.0074 56. (0.00042) RY*( 3) C 6 s( 5.59%)p14.43( 80.66%)d 2.46( 13.75%) 0.0000 0.0143 0.2069 0.1136 0.0042 0.1405 0.0056 0.2238 0.0190 -0.8581 0.1226 0.1316 0.1976 -0.0427 -0.2535 57. (0.00013) RY*( 4) C 6 s( 0.90%)p28.10( 25.31%)d81.93( 73.79%) 0.0000 -0.0134 -0.0282 0.0896 -0.0085 0.1694 -0.0119 0.2347 -0.0132 0.4110 0.1733 0.0826 0.1494 -0.0628 -0.8215 58. (0.00005) RY*( 5) C 6 s( 16.56%)p 1.75( 28.91%)d 3.29( 54.54%) 59. (0.00001) RY*( 6) C 6 s( 9.22%)p 1.54( 14.17%)d 8.31( 76.61%) 60. (0.00001) RY*( 7) C 6 s( 16.03%)p 0.89( 14.26%)d 4.35( 69.71%) 61. (0.00000) RY*( 8) C 6 s( 8.37%)p 0.60( 5.03%)d10.34( 86.60%) 62. (0.00000) RY*( 9) C 6 s( 0.05%)p99.99( 7.95%)d99.99( 92.00%) 63. (0.00000) RY*(10) C 6 s( 95.59%)p 0.01( 0.51%)d 0.04( 3.90%) 64. (0.00061) RY*( 1) H 7 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 0.0145 0.1950 -0.0550 65. (0.00005) RY*( 2) H 7 s( 3.17%)p30.50( 96.83%) 66. (0.00004) RY*( 3) H 7 s( 0.87%)p99.99( 99.13%) 67. (0.00001) RY*( 4) H 7 s( 0.13%)p99.99( 99.87%) 68. (0.00145) RY*( 1) H 8 s( 97.99%)p 0.02( 2.01%) -0.0037 0.9899 -0.0677 0.1169 0.0431 69. (0.00004) RY*( 2) H 8 s( 0.55%)p99.99( 99.45%) 70. (0.00004) RY*( 3) H 8 s( 1.40%)p70.29( 98.60%) 71. (0.00000) RY*( 4) H 8 s( 0.11%)p99.99( 99.89%) 72. (0.00061) RY*( 1) H 9 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0566 0.1692 -0.0970 73. (0.00005) RY*( 2) H 9 s( 0.37%)p99.99( 99.63%) 74. (0.00005) RY*( 3) H 9 s( 3.68%)p26.19( 96.32%) 75. (0.00001) RY*( 4) H 9 s( 0.13%)p99.99( 99.87%) 76. (0.00145) RY*( 1) H 10 s( 97.99%)p 0.02( 2.01%) -0.0037 0.9899 -0.0678 -0.0959 -0.0795 77. (0.00004) RY*( 2) H 10 s( 0.78%)p99.99( 99.22%) 78. (0.00004) RY*( 3) H 10 s( 1.18%)p83.88( 98.82%) 79. (0.00000) RY*( 4) H 10 s( 0.11%)p99.99( 99.89%) 80. (0.00061) RY*( 1) H 11 s( 95.87%)p 0.04( 4.13%) -0.0015 0.9792 0.0146 -0.0502 -0.1963 81. (0.00005) RY*( 2) H 11 s( 0.27%)p99.99( 99.73%) 82. (0.00005) RY*( 3) H 11 s( 3.77%)p25.49( 96.23%) 83. (0.00001) RY*( 4) H 11 s( 0.13%)p99.99( 99.87%) 84. (0.00061) RY*( 1) H 12 s( 95.88%)p 0.04( 4.12%) -0.0015 0.9792 -0.0565 -0.0010 -0.1951 85. (0.00005) RY*( 2) H 12 s( 0.31%)p99.99( 99.69%) 86. (0.00005) RY*( 3) H 12 s( 3.73%)p25.80( 96.27%) 87. (0.00001) RY*( 4) H 12 s( 0.13%)p99.99( 99.87%) 88. (0.00671) RY*( 1) S 13 s( 23.80%)p 1.43( 34.12%)d 1.77( 42.08%) 0.0000 0.0000 0.0151 0.4876 0.0032 0.0000 -0.0124 0.1831 0.0000 -0.0186 0.2763 0.0000 0.0323 -0.4794 0.1674 -0.2903 -0.4381 -0.0708 0.3340 89. (0.00450) RY*( 2) S 13 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 -0.0034 0.0000 -0.0402 -0.0639 0.0000 -0.0240 -0.0380 0.8676 0.4749 0.0802 0.0134 0.0860 90. (0.00450) RY*( 3) S 13 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0445 0.0706 0.0000 -0.0093 -0.0148 0.0000 0.0116 0.0185 -0.1863 0.4184 -0.5131 0.7178 -0.0639 91. (0.00137) RY*( 4) S 13 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0675 -0.0390 0.0000 -0.0511 0.0297 0.0000 -0.0037 0.0022 0.2496 -0.5536 0.3987 0.6775 0.0603 92. (0.00137) RY*( 5) S 13 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0438 0.0255 0.0000 -0.0544 0.0314 0.0000 -0.0480 0.0278 -0.2763 0.2931 0.3325 0.0705 0.8442 93. (0.00075) RY*( 6) S 13 s( 70.47%)p 0.38( 26.84%)d 0.04( 2.69%) 0.0000 0.0000 -0.0012 0.8382 0.0453 0.0000 0.0058 -0.1627 0.0000 0.0088 -0.2454 0.0000 -0.0153 0.4259 -0.0423 0.0734 0.1107 0.0179 -0.0845 94. (0.00012) RY*( 7) S 13 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 -0.0170 0.0000 0.0386 0.8648 0.0000 0.0219 0.4919 0.0695 0.0416 -0.0192 -0.0153 -0.0270 95. (0.00012) RY*( 8) S 13 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0421 0.9445 0.0000 -0.0063 -0.1406 0.0000 0.0125 0.2798 0.0351 -0.0579 0.0462 -0.0312 -0.0140 96. (0.00000) RY*( 9) S 13 s( 5.78%)p 6.74( 39.00%)d 9.55( 55.21%) 97. (0.00000) RY*(10) S 13 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 98. (0.00460) BD*( 1) C 1 - H 2 ( 35.18%) 0.5931* C 1 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.2938 0.0154 -0.8048 0.0062 -0.0194 -0.0003 0.0057 -0.0003 0.0001 0.0176 0.0121 ( 64.82%) -0.8051* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0116 0.0198 -0.0001 99. (0.00460) BD*( 1) C 1 - H 3 ( 35.18%) 0.5931* C 1 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.2937 0.0154 0.4200 -0.0029 0.6868 -0.0055 -0.0026 -0.0051 -0.0167 0.0031 -0.0130 ( 64.82%) -0.8051* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0116 -0.0099 -0.0172 100. (0.01009) BD*( 1) C 1 - H 4 ( 35.78%) 0.5981* C 1 s( 27.28%)p 2.66( 72.68%)d 0.00( 0.05%) -0.0001 -0.5223 0.0019 -0.0010 0.1772 0.0216 0.4164 0.0004 -0.7222 -0.0007 -0.0011 0.0018 0.0164 0.0035 -0.0130 ( 64.22%) -0.8014* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0089 -0.0104 0.0181 101. (0.02232) BD*( 1) C 1 - S 13 ( 51.34%) 0.7165* C 1 s( 19.69%)p 4.07( 80.18%)d 0.01( 0.14%) 0.0003 0.4435 0.0141 -0.0033 0.8910 -0.0030 0.0440 0.0056 -0.0763 -0.0098 0.0032 -0.0056 0.0001 0.0316 -0.0183 ( 48.66%) -0.6976* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4116 -0.0075 0.0012 0.0000 -0.8977 0.0257 0.0000 -0.0642 -0.0179 0.0000 0.1112 0.0311 0.0162 -0.0281 -0.0041 0.0639 -0.0342 102. (0.00460) BD*( 1) C 5 - H 7 ( 35.18%) 0.5931* C 5 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.8569 0.0003 -0.0084 0.0166 0.0004 0.0000 -0.0073 0.0010 -0.0001 -0.0170 0.0121 ( 64.82%) -0.8051* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0227 -0.0039 -0.0007 103. (0.01009) BD*( 1) C 5 - H 8 ( 35.78%) 0.5981* C 5 s( 27.28%)p 2.66( 72.68%)d 0.00( 0.05%) -0.0001 -0.5223 0.0019 -0.0010 0.3105 -0.0072 0.3239 0.0204 -0.7246 -0.0002 -0.0032 0.0142 0.0080 -0.0015 -0.0134 ( 64.22%) -0.8014* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0062 -0.0123 0.0181 104. (0.00460) BD*( 1) C 5 - H 9 ( 35.18%) 0.5931* C 5 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.3055 -0.0082 0.4121 0.0135 0.6864 -0.0051 -0.0040 -0.0144 -0.0102 -0.0011 -0.0127 ( 64.82%) -0.8051* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0055 -0.0141 -0.0173 105. (0.02231) BD*( 1) C 5 - S 13 ( 51.34%) 0.7165* C 5 s( 19.69%)p 4.07( 80.18%)d 0.01( 0.14%) 0.0003 0.4435 0.0141 -0.0033 -0.2742 0.0061 0.8504 -0.0007 -0.0566 -0.0099 -0.0186 0.0016 -0.0038 -0.0259 -0.0185 ( 48.66%) -0.6976* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 0.0001 0.4116 -0.0075 0.0012 0.0000 0.2585 -0.0251 0.0000 -0.8643 0.0173 0.0000 0.0918 0.0319 -0.0307 0.0056 -0.0251 -0.0590 -0.0351 106. (0.01009) BD*( 1) C 6 - H 10 ( 35.78%) 0.5981* C 6 s( 27.28%)p 2.66( 72.68%)d 0.00( 0.05%) -0.0001 -0.5223 0.0019 -0.0010 0.3108 -0.0072 0.4643 -0.0100 -0.6435 -0.0177 -0.0107 0.0099 0.0147 0.0043 -0.0034 ( 64.22%) -0.8014* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0035 -0.0062 -0.0095 0.0197 107. (0.00460) BD*( 1) C 6 - H 11 ( 35.18%) 0.5931* C 6 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 -0.8569 0.0003 0.0041 -0.0083 0.0072 -0.0144 0.0028 0.0068 -0.0018 -0.0184 0.0096 ( 64.82%) -0.8051* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 0.0227 0.0025 0.0030 108. (0.00460) BD*( 1) C 6 - H 12 ( 35.18%) 0.5931* C 6 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 0.0056 -0.0006 0.3053 -0.0082 -0.8006 -0.0024 -0.0121 -0.0142 0.0144 -0.0037 0.0050 0.0120 0.0099 ( 64.82%) -0.8051* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0011 -0.0055 0.0220 0.0035 109. (0.02232) BD*( 1) C 6 - S 13 ( 51.34%) 0.7165* C 6 s( 19.69%)p 4.07( 80.18%)d 0.01( 0.14%) -0.0003 -0.4435 -0.0141 0.0033 0.2741 -0.0061 0.3775 -0.0089 0.7642 0.0044 -0.0079 -0.0169 -0.0232 0.0026 -0.0219 ( 48.66%) -0.6976* S 13 s( 16.95%)p 4.86( 82.42%)d 0.04( 0.63%) 0.0000 -0.0001 -0.4116 0.0075 -0.0012 0.0000 -0.2584 0.0251 0.0000 -0.3541 0.0363 0.0000 -0.7938 -0.0010 -0.0105 -0.0293 -0.0395 0.0032 -0.0614 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) C 1 - S 13 96.3 3.6 -- -- -- 80.8 185.4 3.4 8. BD ( 1) C 5 - S 13 95.0 107.1 -- -- -- 82.0 285.4 3.4 12. BD ( 1) C 6 - S 13 150.2 233.9 -- -- -- 26.4 53.7 3.4 21. LP ( 1) S 13 -- -- 145.3 56.5 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 89. RY*( 2) S 13 0.61 1.43 0.026 1. BD ( 1) C 1 - H 2 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 2. BD ( 1) C 1 - H 3 / 89. RY*( 2) S 13 0.57 1.43 0.026 2. BD ( 1) C 1 - H 3 /109. BD*( 1) C 6 - S 13 1.86 0.66 0.031 4. BD ( 1) C 1 - S 13 /102. BD*( 1) C 5 - H 7 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /105. BD*( 1) C 5 - S 13 0.54 0.76 0.018 4. BD ( 1) C 1 - S 13 /107. BD*( 1) C 6 - H 11 1.21 1.10 0.033 4. BD ( 1) C 1 - S 13 /109. BD*( 1) C 6 - S 13 0.54 0.76 0.018 5. BD ( 1) C 5 - H 7 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 7. BD ( 1) C 5 - H 9 / 90. RY*( 3) S 13 0.62 1.43 0.027 7. BD ( 1) C 5 - H 9 /109. BD*( 1) C 6 - S 13 1.86 0.66 0.031 8. BD ( 1) C 5 - S 13 / 98. BD*( 1) C 1 - H 2 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 8. BD ( 1) C 5 - S 13 /108. BD*( 1) C 6 - H 12 1.21 1.10 0.033 8. BD ( 1) C 5 - S 13 /109. BD*( 1) C 6 - S 13 0.54 0.76 0.018 10. BD ( 1) C 6 - H 11 /101. BD*( 1) C 1 - S 13 1.86 0.66 0.031 11. BD ( 1) C 6 - H 12 / 90. RY*( 3) S 13 0.65 1.43 0.027 11. BD ( 1) C 6 - H 12 /105. BD*( 1) C 5 - S 13 1.86 0.66 0.031 12. BD ( 1) C 6 - S 13 / 99. BD*( 1) C 1 - H 3 1.21 1.10 0.033 12. BD ( 1) C 6 - S 13 /101. BD*( 1) C 1 - S 13 0.54 0.76 0.018 12. BD ( 1) C 6 - S 13 /104. BD*( 1) C 5 - H 9 1.21 1.10 0.033 12. BD ( 1) C 6 - S 13 /105. BD*( 1) C 5 - S 13 0.54 0.76 0.018 13. CR ( 1) C 1 / 32. RY*( 1) H 2 0.63 10.82 0.074 13. CR ( 1) C 1 / 36. RY*( 1) H 3 0.63 10.82 0.074 13. CR ( 1) C 1 / 40. RY*( 1) H 4 0.61 10.79 0.073 13. CR ( 1) C 1 /101. BD*( 1) C 1 - S 13 0.93 10.24 0.087 14. CR ( 1) C 5 / 64. RY*( 1) H 7 0.63 10.82 0.074 14. CR ( 1) C 5 / 68. RY*( 1) H 8 0.61 10.79 0.073 14. CR ( 1) C 5 / 72. RY*( 1) H 9 0.63 10.82 0.074 14. CR ( 1) C 5 /105. BD*( 1) C 5 - S 13 0.93 10.24 0.087 15. CR ( 1) C 6 / 76. RY*( 1) H 10 0.61 10.79 0.073 15. CR ( 1) C 6 / 80. RY*( 1) H 11 0.63 10.82 0.074 15. CR ( 1) C 6 / 84. RY*( 1) H 12 0.63 10.82 0.074 15. CR ( 1) C 6 /109. BD*( 1) C 6 - S 13 0.93 10.24 0.087 21. LP ( 1) S 13 /100. BD*( 1) C 1 - H 4 2.31 1.02 0.043 21. LP ( 1) S 13 /103. BD*( 1) C 5 - H 8 2.31 1.02 0.043 21. LP ( 1) S 13 /106. BD*( 1) C 6 - H 10 2.31 1.02 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H9S) 1. BD ( 1) C 1 - H 2 1.98721 -0.72252 105(v),89(v) 2. BD ( 1) C 1 - H 3 1.98721 -0.72252 109(v),89(v) 3. BD ( 1) C 1 - H 4 1.99413 -0.72725 4. BD ( 1) C 1 - S 13 1.98632 -0.82984 102(v),107(v),105(g),109(g) 5. BD ( 1) C 5 - H 7 1.98721 -0.72252 101(v) 6. BD ( 1) C 5 - H 8 1.99413 -0.72726 7. BD ( 1) C 5 - H 9 1.98721 -0.72252 109(v),90(v) 8. BD ( 1) C 5 - S 13 1.98632 -0.82987 108(v),98(v),101(g),109(g) 9. BD ( 1) C 6 - H 10 1.99413 -0.72725 10. BD ( 1) C 6 - H 11 1.98721 -0.72252 101(v) 11. BD ( 1) C 6 - H 12 1.98721 -0.72252 105(v),90(v) 12. BD ( 1) C 6 - S 13 1.98632 -0.82985 99(v),104(v),101(g),105(g) 13. CR ( 1) C 1 1.99942 -10.30645 101(g),32(v),36(v),40(v) 14. CR ( 1) C 5 1.99942 -10.30645 105(g),64(v),72(v),68(v) 15. CR ( 1) C 6 1.99942 -10.30645 109(g),80(v),84(v),76(v) 16. CR ( 1) S 13 2.00000 -88.28746 17. CR ( 2) S 13 1.99923 -8.86828 18. CR ( 3) S 13 1.99990 -6.18022 19. CR ( 4) S 13 1.99990 -6.17966 20. CR ( 5) S 13 1.99992 -6.17765 21. LP ( 1) S 13 1.97348 -0.75318 103(v),106(v),100(v) 22. RY*( 1) C 1 0.00237 0.91172 23. RY*( 2) C 1 0.00088 0.76693 24. RY*( 3) C 1 0.00042 0.69025 25. RY*( 4) C 1 0.00013 1.53284 26. RY*( 5) C 1 0.00005 1.36959 27. RY*( 6) C 1 0.00002 1.56470 28. RY*( 7) C 1 0.00000 3.98899 29. RY*( 8) C 1 0.00000 2.06760 30. RY*( 9) C 1 0.00001 1.44005 31. RY*( 10) C 1 0.00000 2.00127 32. RY*( 1) H 2 0.00061 0.51103 33. RY*( 2) H 2 0.00005 2.07719 34. RY*( 3) H 2 0.00004 2.09345 35. RY*( 4) H 2 0.00001 2.76140 36. RY*( 1) H 3 0.00061 0.51102 37. RY*( 2) H 3 0.00005 2.04793 38. RY*( 3) H 3 0.00004 2.12275 39. RY*( 4) H 3 0.00001 2.76141 40. RY*( 1) H 4 0.00145 0.48447 41. RY*( 2) H 4 0.00005 2.09431 42. RY*( 3) H 4 0.00003 2.11410 43. RY*( 4) H 4 0.00000 2.74918 44. RY*( 1) C 5 0.00237 0.91173 45. RY*( 2) C 5 0.00088 0.76694 46. RY*( 3) C 5 0.00042 0.69023 47. RY*( 4) C 5 0.00013 1.53288 48. RY*( 5) C 5 0.00005 1.36962 49. RY*( 6) C 5 0.00002 1.51949 50. RY*( 7) C 5 0.00000 2.07536 51. RY*( 8) C 5 0.00000 3.98496 52. RY*( 9) C 5 0.00001 1.40941 53. RY*( 10) C 5 0.00000 2.07337 54. RY*( 1) C 6 0.00237 0.91172 55. RY*( 2) C 6 0.00088 0.76693 56. RY*( 3) C 6 0.00042 0.69028 57. RY*( 4) C 6 0.00013 1.53283 58. RY*( 5) C 6 0.00005 1.36960 59. RY*( 6) C 6 0.00001 1.59460 60. RY*( 7) C 6 0.00001 1.59131 61. RY*( 8) C 6 0.00000 1.88145 62. RY*( 9) C 6 0.00000 2.10688 63. RY*( 10) C 6 0.00000 3.88837 64. RY*( 1) H 7 0.00061 0.51104 65. RY*( 2) H 7 0.00005 2.07722 66. RY*( 3) H 7 0.00004 2.09343 67. RY*( 4) H 7 0.00001 2.76140 68. RY*( 1) H 8 0.00145 0.48446 69. RY*( 2) H 8 0.00004 2.10850 70. RY*( 3) H 8 0.00004 2.09991 71. RY*( 4) H 8 0.00000 2.74919 72. RY*( 1) H 9 0.00061 0.51103 73. RY*( 2) H 9 0.00005 2.12551 74. RY*( 3) H 9 0.00005 2.04513 75. RY*( 4) H 9 0.00001 2.76141 76. RY*( 1) H 10 0.00145 0.48446 77. RY*( 2) H 10 0.00004 2.10622 78. RY*( 3) H 10 0.00004 2.10220 79. RY*( 4) H 10 0.00000 2.74919 80. RY*( 1) H 11 0.00061 0.51104 81. RY*( 2) H 11 0.00005 2.12611 82. RY*( 3) H 11 0.00005 2.04453 83. RY*( 4) H 11 0.00001 2.76140 84. RY*( 1) H 12 0.00061 0.51103 85. RY*( 2) H 12 0.00005 2.12588 86. RY*( 3) H 12 0.00005 2.04479 87. RY*( 4) H 12 0.00001 2.76141 88. RY*( 1) S 13 0.00671 0.32859 89. RY*( 2) S 13 0.00450 0.70713 90. RY*( 3) S 13 0.00450 0.70713 91. RY*( 4) S 13 0.00137 0.78718 92. RY*( 5) S 13 0.00137 0.78718 93. RY*( 6) S 13 0.00075 0.66121 94. RY*( 7) S 13 0.00012 0.18402 95. RY*( 8) S 13 0.00012 0.18402 96. RY*( 9) S 13 0.00000 0.56703 97. RY*( 10) S 13 0.00000 3.66851 98. BD*( 1) C 1 - H 2 0.00460 0.26947 99. BD*( 1) C 1 - H 3 0.00460 0.26947 100. BD*( 1) C 1 - H 4 0.01009 0.26335 101. BD*( 1) C 1 - S 13 0.02232 -0.06550 102. BD*( 1) C 5 - H 7 0.00460 0.26946 103. BD*( 1) C 5 - H 8 0.01009 0.26336 104. BD*( 1) C 5 - H 9 0.00460 0.26947 105. BD*( 1) C 5 - S 13 0.02231 -0.06548 106. BD*( 1) C 6 - H 10 0.01009 0.26335 107. BD*( 1) C 6 - H 11 0.00460 0.26947 108. BD*( 1) C 6 - H 12 0.00460 0.26947 109. BD*( 1) C 6 - S 13 0.02232 -0.06549 ------------------------------- Total Lewis 41.83529 ( 99.6078%) Valence non-Lewis 0.12482 ( 0.2972%) Rydberg non-Lewis 0.03989 ( 0.0950%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-9-4\SP\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\19-Nov -2013\0\\# rb3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity i nt=ultrafine scf=conver=9\\[S(CH3)3]+ optimization\\1,1\C,0,-3.1952385 8,-0.1879392,-0.04066767\H,0,-3.58437574,0.83186116,-0.02606627\H,0,-3 .58430759,-0.71146781,-0.91598329\H,0,-3.4458832,-0.71848496,0.8794248 8\C,0,-0.85359308,-1.80837905,-0.08015747\C,0,-0.85389648,0.65917375,1 .34173939\H,0,0.23796534,-1.81328272,-0.09102153\H,0,-1.2403986,-2.244 32205,0.84244563\H,0,-1.22680353,-2.34323663,-0.95552852\H,0,-1.241123 45,0.07977517,2.1815124\H,0,0.23766124,0.67073575,1.34089634\H,0,-1.22 687166,1.68482971,1.36527219\S,0,-1.38700815,-0.07271737,-0.24032565\\ Version=ES64L-G09RevD.01\HF=-517.6832734\RMSD=4.628e-10\Dipole=-0.1189 838,-0.1795282,0.3115225\Quadrupole=7.229585,-2.1983843,-5.0312007,1.5 121379,-0.5122973,1.7755288\PG=C01 [X(C3H9S1)]\\@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 1 minutes 0.2 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 14:54:20 2013.