Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5184. 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: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jn1316\2ndyearlab\JN_Borazine_opf.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ----------------- Borazine opt freq ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.99755 -0.3486 0.00045 H -0.50312 -0.3488 0.00132 H 0.74459 1.81155 0.00063 H -0.50255 3.97212 -0.00126 H -2.99769 3.97218 -0.00263 H -4.24478 1.81187 -0.00086 B -2.44757 3.0199 -0.00168 B -0.35509 1.81147 0. B -2.44779 0.60372 0. N -3.14517 1.81169 -0.00068 N -1.05275 3.01998 -0.0012 N -1.05263 0.60372 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.0996 estimate D2E/DX2 ! ! R2 R(2,12) 1.0997 estimate D2E/DX2 ! ! R3 R(3,8) 1.0997 estimate D2E/DX2 ! ! R4 R(4,11) 1.0997 estimate D2E/DX2 ! ! R5 R(5,7) 1.0998 estimate D2E/DX2 ! ! R6 R(6,10) 1.0996 estimate D2E/DX2 ! ! R7 R(7,10) 1.3951 estimate D2E/DX2 ! ! R8 R(7,11) 1.3948 estimate D2E/DX2 ! ! R9 R(8,11) 1.3954 estimate D2E/DX2 ! ! R10 R(8,12) 1.3947 estimate D2E/DX2 ! ! R11 R(9,10) 1.3948 estimate D2E/DX2 ! ! R12 R(9,12) 1.3952 estimate D2E/DX2 ! ! A1 A(5,7,10) 119.984 estimate D2E/DX2 ! ! A2 A(5,7,11) 120.0113 estimate D2E/DX2 ! ! A3 A(10,7,11) 120.0047 estimate D2E/DX2 ! ! A4 A(3,8,11) 119.993 estimate D2E/DX2 ! ! A5 A(3,8,12) 120.0128 estimate D2E/DX2 ! ! A6 A(11,8,12) 119.9942 estimate D2E/DX2 ! ! A7 A(1,9,10) 120.0043 estimate D2E/DX2 ! ! A8 A(1,9,12) 119.9972 estimate D2E/DX2 ! ! A9 A(10,9,12) 119.9985 estimate D2E/DX2 ! ! A10 A(6,10,7) 119.992 estimate D2E/DX2 ! ! A11 A(6,10,9) 120.008 estimate D2E/DX2 ! ! A12 A(7,10,9) 120.0 estimate D2E/DX2 ! ! A13 A(4,11,7) 120.0249 estimate D2E/DX2 ! ! A14 A(4,11,8) 119.9811 estimate D2E/DX2 ! ! A15 A(7,11,8) 119.994 estimate D2E/DX2 ! ! A16 A(2,12,8) 120.0106 estimate D2E/DX2 ! ! A17 A(2,12,9) 119.9808 estimate D2E/DX2 ! ! A18 A(8,12,9) 120.0086 estimate D2E/DX2 ! ! D1 D(5,7,10,6) 0.0007 estimate D2E/DX2 ! ! D2 D(5,7,10,9) 179.975 estimate D2E/DX2 ! ! D3 D(11,7,10,6) 179.9881 estimate D2E/DX2 ! ! D4 D(11,7,10,9) -0.0376 estimate D2E/DX2 ! ! D5 D(5,7,11,4) 0.0311 estimate D2E/DX2 ! ! D6 D(5,7,11,8) -179.9995 estimate D2E/DX2 ! ! D7 D(10,7,11,4) -179.9563 estimate D2E/DX2 ! ! D8 D(10,7,11,8) 0.0131 estimate D2E/DX2 ! ! D9 D(3,8,11,4) -0.0151 estimate D2E/DX2 ! ! D10 D(3,8,11,7) -179.9846 estimate D2E/DX2 ! ! D11 D(12,8,11,4) -179.9964 estimate D2E/DX2 ! ! D12 D(12,8,11,7) 0.0341 estimate D2E/DX2 ! ! D13 D(3,8,12,2) 0.041 estimate D2E/DX2 ! ! D14 D(3,8,12,9) 179.9619 estimate D2E/DX2 ! ! D15 D(11,8,12,2) -179.9777 estimate D2E/DX2 ! ! D16 D(11,8,12,9) -0.0568 estimate D2E/DX2 ! ! D17 D(1,9,10,6) -0.0056 estimate D2E/DX2 ! ! D18 D(1,9,10,7) -179.9798 estimate D2E/DX2 ! ! D19 D(12,9,10,6) 179.9892 estimate D2E/DX2 ! ! D20 D(12,9,10,7) 0.0149 estimate D2E/DX2 ! ! D21 D(1,9,12,2) -0.052 estimate D2E/DX2 ! ! D22 D(1,9,12,8) -179.9729 estimate D2E/DX2 ! ! D23 D(10,9,12,2) 179.9532 estimate D2E/DX2 ! ! D24 D(10,9,12,8) 0.0323 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.997551 -0.348602 0.000450 2 1 0 -0.503124 -0.348798 0.001315 3 1 0 0.744586 1.811546 0.000634 4 1 0 -0.502548 3.972118 -0.001258 5 1 0 -2.997695 3.972178 -0.002631 6 1 0 -4.244778 1.811874 -0.000862 7 5 0 -2.447573 3.019897 -0.001678 8 5 0 -0.355094 1.811466 0.000000 9 5 0 -2.447792 0.603715 0.000000 10 7 0 -3.145174 1.811691 -0.000682 11 7 0 -1.052748 3.019975 -0.001199 12 7 0 -1.052632 0.603715 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494427 0.000000 3 H 4.320860 2.494768 0.000000 4 H 4.989355 4.320917 2.494678 0.000000 5 H 4.320781 4.989362 4.321228 2.495147 0.000000 6 H 2.494641 4.320704 4.989364 4.320988 2.494420 7 B 3.413102 3.889601 3.413209 2.165606 1.099761 8 B 3.412986 2.165330 1.099680 2.165678 3.413506 9 B 1.099610 2.165414 3.413229 3.889745 3.413055 10 N 2.165331 3.412938 3.889760 3.413344 2.165516 11 N 3.889675 3.413316 2.165806 1.099680 2.165528 12 N 2.165553 1.099655 2.165375 3.413024 3.889707 6 7 8 9 10 6 H 0.000000 7 B 2.165471 0.000000 8 B 3.889684 2.416356 0.000000 9 B 2.165365 2.416183 2.416205 0.000000 10 N 1.099604 1.395138 2.790080 1.394829 0.000000 11 N 3.412999 1.394825 1.395427 2.790065 2.416236 12 N 3.413128 2.789946 1.394712 1.395160 2.416183 11 12 11 N 0.000000 12 N 2.416260 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.349618 -2.469985 0.000018 2 1 0 1.964136 -1.537940 0.000271 3 1 0 2.314064 0.932165 0.000591 4 1 0 0.349839 2.470098 0.000312 5 1 0 -1.964532 1.537657 -0.000448 6 1 0 -2.313893 -0.932176 0.000320 7 5 0 -1.098381 0.859973 -0.000207 8 5 0 1.294097 0.521114 0.000227 9 5 0 -0.195598 -1.381215 0.000010 10 7 0 -1.293898 -0.521397 0.000230 11 7 0 0.195346 1.381325 -0.000070 12 7 0 1.098468 -0.859810 -0.000333 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5035335 5.5033090 2.7517107 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.4998965763 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 4.79D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364940. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 11131 IAlg= 4 N= 120 NDim= 120 NE2= 6490586 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.643827076 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31518 -14.31518 -14.31516 -6.72241 -6.72239 Alpha occ. eigenvalues -- -6.72238 -0.89037 -0.82754 -0.82749 -0.53976 Alpha occ. eigenvalues -- -0.52467 -0.52462 -0.43622 -0.43199 -0.43198 Alpha occ. eigenvalues -- -0.38971 -0.36795 -0.31465 -0.31458 -0.27704 Alpha occ. eigenvalues -- -0.27700 Alpha virt. eigenvalues -- 0.03659 0.03664 0.05602 0.09772 0.09774 Alpha virt. eigenvalues -- 0.13941 0.18923 0.21994 0.21997 0.25081 Alpha virt. eigenvalues -- 0.29744 0.29746 0.31250 0.36644 0.36647 Alpha virt. eigenvalues -- 0.42461 0.42467 0.42995 0.47724 0.48273 Alpha virt. eigenvalues -- 0.48275 0.58166 0.58172 0.68621 0.71746 Alpha virt. eigenvalues -- 0.78014 0.78014 0.79155 0.79156 0.80880 Alpha virt. eigenvalues -- 0.80882 0.82751 0.89473 0.92625 0.92921 Alpha virt. eigenvalues -- 0.92923 1.02327 1.09151 1.09155 1.10403 Alpha virt. eigenvalues -- 1.10580 1.22396 1.23332 1.23336 1.29132 Alpha virt. eigenvalues -- 1.29136 1.30194 1.31428 1.31432 1.45581 Alpha virt. eigenvalues -- 1.45589 1.51665 1.69797 1.78304 1.78313 Alpha virt. eigenvalues -- 1.88301 1.88310 1.88337 1.88340 1.94703 Alpha virt. eigenvalues -- 1.94932 1.94934 2.01129 2.18251 2.18270 Alpha virt. eigenvalues -- 2.28916 2.28923 2.29464 2.34590 2.38504 Alpha virt. eigenvalues -- 2.38508 2.38849 2.40596 2.40599 2.49016 Alpha virt. eigenvalues -- 2.54051 2.54062 2.54243 2.55869 2.55871 Alpha virt. eigenvalues -- 2.72624 2.77341 2.77349 2.91698 2.93562 Alpha virt. eigenvalues -- 2.93575 3.16904 3.16906 3.17971 3.21030 Alpha virt. eigenvalues -- 3.50213 3.50227 3.61408 3.61417 3.64332 Alpha virt. eigenvalues -- 4.11382 4.19283 4.19290 4.26971 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31518 -14.31518 -14.31516 -6.72241 -6.72239 1 1 H 1S -0.00003 0.00000 -0.00003 -0.00024 -0.00042 2 2S 0.00005 0.00004 0.00007 0.00372 0.00187 3 3PX -0.00003 -0.00001 0.00001 0.00006 0.00006 4 3PY -0.00004 0.00000 -0.00005 -0.00002 0.00066 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00029 0.00007 0.00002 -0.00023 -0.00022 7 2S -0.00033 -0.00013 -0.00008 0.00017 0.00009 8 3PX -0.00006 -0.00003 -0.00001 0.00004 -0.00037 9 3PY 0.00005 0.00001 0.00002 0.00039 -0.00023 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00002 -0.00003 0.00000 -0.00045 -0.00017 12 2S 0.00005 0.00007 0.00004 0.00209 0.00389 13 3PX 0.00002 0.00006 0.00000 -0.00064 0.00021 14 3PY 0.00004 0.00000 0.00000 -0.00026 0.00004 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00006 0.00030 0.00002 -0.00023 -0.00021 17 2S 0.00001 -0.00035 -0.00008 0.00017 -0.00016 18 3PX -0.00001 -0.00001 0.00000 0.00031 -0.00016 19 3PY 0.00000 -0.00008 -0.00002 -0.00025 0.00004 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00001 -0.00003 -0.00003 -0.00024 -0.00027 22 2S 0.00002 0.00007 0.00007 0.00376 0.00310 23 3PX 0.00001 -0.00005 -0.00002 0.00001 0.00006 24 3PY 0.00000 0.00001 0.00005 0.00007 -0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00001 0.00030 -0.00023 -0.00022 27 2S -0.00004 -0.00006 -0.00035 -0.00016 0.00024 28 3PX 0.00001 0.00002 0.00007 -0.00001 0.00033 29 3PY 0.00001 0.00000 0.00003 -0.00001 -0.00014 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00002 0.00002 0.08973 0.28760 32 2S 0.00000 0.00023 0.00024 0.00571 0.01733 33 2PX -0.00005 0.00040 -0.00002 0.00058 0.00095 34 2PY -0.00004 0.00016 -0.00042 -0.00052 -0.00066 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00021 -0.00048 -0.00056 0.00063 -0.00190 37 3PX 0.00011 -0.00022 0.00011 0.00436 0.00381 38 3PY -0.00002 -0.00020 0.00026 -0.00405 -0.00218 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00005 0.00024 0.00003 -0.00019 -0.00276 41 4YY -0.00002 0.00002 0.00027 -0.00086 -0.00216 42 4ZZ 0.00002 -0.00006 -0.00006 -0.00094 -0.00311 43 4XY -0.00002 0.00009 0.00003 -0.00024 -0.00023 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 8 B 1S 0.00002 0.00002 0.00001 0.98223 -0.13317 47 2S 0.00018 0.00027 0.00007 0.05827 -0.00745 48 2PX 0.00000 -0.00035 -0.00005 -0.00250 -0.00025 49 2PY -0.00046 0.00016 -0.00002 -0.00101 -0.00006 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00042 -0.00064 0.00004 -0.01019 0.00320 52 3PX -0.00007 0.00016 -0.00007 -0.00088 -0.00635 53 3PY 0.00034 -0.00017 -0.00003 -0.00034 -0.00215 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00001 0.00019 0.00000 -0.00937 0.00175 56 4YY 0.00023 0.00015 0.00001 -0.00890 0.00145 57 4ZZ -0.00005 -0.00007 0.00000 -0.01068 0.00148 58 4XY 0.00008 -0.00012 -0.00001 -0.00025 0.00049 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 9 B 1S 0.00002 0.00001 0.00002 0.11185 0.94067 62 2S 0.00021 0.00009 0.00024 0.00701 0.05579 63 2PX 0.00039 0.00010 -0.00031 0.00006 0.00039 64 2PY 0.00016 0.00006 0.00028 0.00082 0.00254 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00053 0.00000 -0.00056 0.00036 -0.00981 67 3PX -0.00030 -0.00006 0.00026 0.00029 0.00034 68 3PY -0.00004 0.00008 -0.00011 0.00582 0.00065 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00021 0.00003 0.00016 -0.00092 -0.00850 71 4YY 0.00006 0.00000 0.00013 -0.00056 -0.00903 72 4ZZ -0.00006 0.00000 -0.00006 -0.00119 -0.01023 73 4XY 0.00012 0.00003 -0.00014 0.00040 -0.00025 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.02778 -0.05127 0.99087 0.00017 -0.00030 77 2S -0.00093 -0.00173 0.03477 0.00092 0.00064 78 2PX 0.00001 0.00002 -0.00029 0.00023 0.00039 79 2PY 0.00001 0.00000 -0.00012 0.00008 -0.00006 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00022 -0.00037 0.00435 -0.00784 -0.00546 82 3PX -0.00011 -0.00014 0.00004 -0.00319 -0.00447 83 3PY -0.00002 -0.00007 0.00002 -0.00123 -0.00011 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00018 0.00039 -0.00856 0.00046 -0.00002 86 4YY 0.00025 0.00041 -0.00859 0.00050 0.00001 87 4ZZ 0.00026 0.00047 -0.00843 0.00049 0.00046 88 4XY 0.00001 -0.00004 0.00001 -0.00003 -0.00033 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.20294 0.97060 0.04454 -0.00021 0.00017 92 2S -0.00706 0.03406 0.00162 0.00074 0.00086 93 2PX -0.00002 0.00004 0.00001 0.00022 -0.00016 94 2PY -0.00007 0.00031 0.00001 -0.00037 -0.00020 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00101 0.00425 0.00007 -0.00633 -0.00731 97 3PX 0.00000 -0.00001 0.00004 -0.00152 0.00144 98 3PY 0.00014 -0.00003 0.00013 0.00453 0.00296 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00175 -0.00841 -0.00041 0.00021 0.00051 101 4YY 0.00169 -0.00838 -0.00044 0.00000 0.00040 102 4ZZ 0.00175 -0.00825 -0.00035 0.00050 0.00046 103 4XY 0.00002 0.00001 -0.00004 -0.00035 0.00013 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.97122 0.20135 0.03766 -0.00022 -0.00011 107 2S 0.03406 0.00712 0.00138 0.00074 0.00073 108 2PX 0.00025 0.00004 0.00001 -0.00011 -0.00043 109 2PY -0.00019 -0.00004 0.00000 0.00042 -0.00008 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00430 0.00077 0.00004 -0.00631 -0.00618 112 3PX -0.00006 0.00008 0.00012 0.00210 0.00456 113 3PY 0.00005 -0.00008 -0.00007 -0.00430 -0.00030 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00839 -0.00175 -0.00040 -0.00020 0.00045 116 4YY -0.00839 -0.00180 -0.00033 0.00039 -0.00010 117 4ZZ -0.00827 -0.00169 -0.00029 0.00050 0.00046 118 4XY -0.00003 0.00003 0.00002 0.00014 0.00024 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.72238 -0.89037 -0.82754 -0.82749 -0.53976 1 1 H 1S -0.00004 0.01569 0.00258 -0.01719 0.02834 2 2S 0.00254 0.00316 0.00092 -0.00598 0.01274 3 3PX -0.00011 0.00023 0.00229 0.00002 0.00054 4 3PY -0.00028 0.00164 0.00002 -0.00226 0.00380 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00011 0.05433 0.10127 -0.03973 0.15189 7 2S -0.00025 0.00478 0.02357 -0.00925 0.09189 8 3PX 0.00015 -0.00628 -0.01141 0.00438 -0.00754 9 3PY 0.00000 0.00492 0.00887 -0.00360 0.00591 10 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 11 3 H 1S -0.00010 0.01568 0.01360 0.01085 0.02837 12 2S 0.00208 0.00316 0.00472 0.00381 0.01272 13 3PX 0.00006 -0.00154 -0.00111 -0.00198 -0.00356 14 3PY 0.00011 -0.00062 -0.00198 0.00113 -0.00143 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00012 0.05424 -0.01623 0.10762 0.15183 17 2S 0.00022 0.00477 -0.00378 0.02505 0.09186 18 3PX -0.00041 -0.00112 0.00019 -0.00218 -0.00134 19 3PY -0.00014 -0.00788 0.00231 -0.01520 -0.00949 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00033 0.01567 -0.01619 0.00636 0.02828 22 2S 0.00021 0.00312 -0.00564 0.00218 0.01274 23 3PX 0.00057 0.00130 -0.00114 0.00196 0.00301 24 3PY -0.00042 -0.00102 0.00196 0.00117 -0.00236 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00012 0.05431 -0.08509 -0.06783 0.15192 27 2S 0.00013 0.00477 -0.01980 -0.01579 0.09191 28 3PX -0.00005 0.00740 -0.01130 -0.00894 0.00889 29 3PY 0.00049 0.00298 -0.00445 -0.00372 0.00358 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.94578 -0.07527 0.05589 -0.02201 0.02956 32 2S 0.05591 0.10679 -0.08183 0.03224 -0.05304 33 2PX 0.00183 0.05718 0.00003 0.09928 -0.09737 34 2PY -0.00145 -0.04477 0.06946 0.09947 0.07616 35 2PZ 0.00000 0.00002 -0.00002 -0.00001 -0.00001 36 3S -0.01059 0.01775 -0.00736 0.00293 -0.03765 37 3PX -0.00170 -0.00585 0.00087 -0.01089 -0.02146 38 3PY 0.00115 0.00460 -0.00805 -0.01023 0.01678 39 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 40 4XX -0.00899 0.00763 0.00460 0.02260 -0.00771 41 4YY -0.00892 0.00990 -0.01497 -0.01853 -0.00103 42 4ZZ -0.01030 -0.01059 0.00715 -0.00282 0.00411 43 4XY 0.00054 0.00525 -0.00457 0.00877 0.01560 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 46 8 B 1S -0.05252 -0.07528 -0.04695 -0.03741 0.02946 47 2S -0.00288 0.10679 0.06876 0.05475 -0.05287 48 2PX -0.00014 -0.06732 0.00158 -0.07032 0.11464 49 2PY -0.00014 -0.02729 -0.10014 0.09791 0.04626 50 2PZ 0.00000 -0.00003 -0.00003 -0.00001 0.00005 51 3S 0.00150 0.01779 0.00620 0.00492 -0.03762 52 3PX -0.00301 0.00685 0.00072 0.00810 0.02539 53 3PY -0.00200 0.00276 0.01096 -0.01011 0.01024 54 3PZ 0.00000 0.00001 0.00001 0.00000 0.00001 55 4XX 0.00110 0.00539 -0.00952 0.01317 -0.01441 56 4YY 0.00026 0.01216 0.01822 -0.00622 0.00566 57 4ZZ 0.00059 -0.01059 -0.00601 -0.00479 0.00410 58 4XY -0.00016 -0.00373 0.00799 -0.01854 -0.01116 59 4XZ 0.00000 0.00001 0.00000 0.00000 -0.00001 60 4YZ 0.00000 0.00000 0.00001 -0.00001 0.00000 61 9 B 1S -0.29648 -0.07532 -0.00889 0.05933 0.02952 62 2S -0.01724 0.10685 0.01300 -0.08687 -0.05298 63 2PX 0.00001 0.01017 0.14766 0.01579 -0.01733 64 2PY -0.00035 0.07196 -0.01403 -0.04810 -0.12245 65 2PZ 0.00000 0.00000 -0.00003 0.00000 0.00002 66 3S 0.00446 0.01778 0.00115 -0.00781 -0.03766 67 3PX 0.00127 -0.00105 -0.01566 -0.00150 -0.00381 68 3PY 0.00477 -0.00732 0.00134 0.00628 -0.02706 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00259 0.01328 0.00820 -0.01085 0.00901 71 4YY 0.00348 0.00427 -0.00654 -0.00016 -0.01775 72 4ZZ 0.00325 -0.01060 -0.00114 0.00759 0.00411 73 4XY -0.00023 -0.00150 0.02536 0.00598 -0.00446 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.00015 -0.11295 0.13472 0.10736 -0.01897 77 2S 0.00035 0.23012 -0.27701 -0.22076 0.03904 78 2PX 0.00003 0.03085 0.01212 0.00029 -0.23805 79 2PY 0.00042 0.01240 -0.00830 0.01672 -0.09589 80 2PZ 0.00000 -0.00002 0.00002 0.00002 0.00005 81 3S -0.00301 0.22319 -0.27695 -0.22069 0.08941 82 3PX -0.00099 0.00547 0.01691 0.00641 -0.09549 83 3PY -0.00361 0.00222 -0.00315 0.01507 -0.03850 84 3PZ 0.00000 -0.00001 0.00000 0.00001 0.00002 85 4XX -0.00033 0.00064 0.00485 0.00075 0.00127 86 4YY 0.00034 -0.00046 0.00109 0.00399 -0.00261 87 4ZZ 0.00025 -0.00764 0.00893 0.00712 -0.00273 88 4XY 0.00022 0.00061 -0.00143 0.00261 0.00215 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.00026 -0.11284 0.02571 -0.17040 -0.01897 92 2S 0.00031 0.22990 -0.05287 0.35040 0.03906 93 2PX -0.00033 -0.00469 0.01904 0.00428 0.03613 94 2PY -0.00017 -0.03291 -0.00425 0.00979 0.25393 95 2PZ 0.00000 0.00002 -0.00001 0.00003 0.00005 96 3S -0.00259 0.22301 -0.05283 0.35033 0.08943 97 3PX 0.00273 -0.00079 0.01411 0.00479 0.01448 98 3PY 0.00215 -0.00588 -0.00480 0.01785 0.10188 99 3PZ 0.00000 0.00001 0.00000 0.00001 0.00003 100 4XX 0.00013 -0.00063 -0.00049 -0.00330 -0.00325 101 4YY -0.00033 0.00082 0.00162 -0.00422 0.00191 102 4ZZ 0.00025 -0.00764 0.00170 -0.01130 -0.00273 103 4XY 0.00028 0.00025 -0.00384 -0.00078 0.00086 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 12 N 1S 0.00028 -0.11301 -0.16033 0.06288 -0.01895 107 2S 0.00055 0.23024 0.32970 -0.12930 0.03900 108 2PX -0.00001 -0.02616 0.01211 0.00826 0.20204 109 2PY 0.00010 0.02051 -0.00029 0.01677 -0.15819 110 2PZ 0.00000 0.00005 0.00007 -0.00003 0.00004 111 3S -0.00473 0.22328 0.32958 -0.12929 0.08944 112 3PX 0.00065 -0.00466 0.01695 0.00316 0.08105 113 3PY -0.00125 0.00360 -0.00642 0.01505 -0.06343 114 3PZ 0.00000 0.00002 0.00003 -0.00001 0.00003 115 4XX 0.00038 0.00027 -0.00493 -0.00174 -0.00003 116 4YY 0.00049 -0.00009 -0.00214 0.00451 -0.00131 117 4ZZ 0.00025 -0.00764 -0.01063 0.00417 -0.00273 118 4XY -0.00009 -0.00085 0.00031 -0.00117 -0.00301 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 11 12 13 14 15 O O O O O Eigenvalues -- -0.52467 -0.52462 -0.43622 -0.43199 -0.43198 1 1 H 1S 0.12029 0.02809 -0.00039 -0.01145 -0.08539 2 2S 0.03325 0.00781 -0.00025 -0.00745 -0.05542 3 3PX 0.00138 -0.00042 0.00095 -0.00244 -0.00038 4 3PY 0.00858 0.00211 -0.00016 -0.00032 -0.00492 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.02172 -0.07245 -0.00035 0.17150 -0.13192 7 2S -0.01230 -0.04104 -0.00027 0.13959 -0.10739 8 3PX -0.00360 0.00584 -0.00646 -0.00441 0.00550 9 3PY -0.00729 -0.00151 -0.00828 0.00554 -0.00157 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 11 3 H 1S -0.08447 0.09011 0.00026 0.07974 0.03261 12 2S -0.02338 0.02491 0.00015 0.05175 0.02110 13 3PX 0.00546 -0.00622 -0.00037 -0.00460 -0.00092 14 3PY 0.00278 -0.00197 0.00088 -0.00087 -0.00275 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.07351 0.01732 0.00084 0.02852 0.21460 17 2S 0.04163 0.00981 0.00068 0.02322 0.17464 18 3PX -0.00266 0.00782 0.01040 0.00245 -0.00160 19 3PY -0.00529 -0.00244 -0.00151 -0.00150 -0.00848 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.03580 -0.11819 0.00008 -0.06815 0.05262 22 2S -0.00987 -0.03269 0.00003 -0.04422 0.03416 23 3PX -0.00160 -0.00685 -0.00060 -0.00399 0.00123 24 3PY 0.00215 0.00509 -0.00077 0.00127 -0.00335 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.05173 0.05500 -0.00044 -0.20007 -0.08254 27 2S -0.02929 0.03115 -0.00035 -0.16282 -0.06717 28 3PX -0.00140 0.00602 -0.00395 -0.00707 -0.00398 29 3PY -0.00710 -0.00371 0.00975 -0.00395 0.00101 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.04486 0.14815 0.00005 0.00049 -0.00042 32 2S -0.07336 -0.24229 -0.00010 0.00198 -0.00146 33 2PX 0.06878 -0.01897 -0.15866 0.03963 -0.15731 34 2PY 0.08680 -0.02770 -0.20237 -0.15755 -0.04041 35 2PZ -0.00002 -0.00002 0.00005 0.00008 0.00001 36 3S -0.03558 -0.11761 -0.00005 0.01200 -0.00921 37 3PX 0.02663 0.06150 -0.05645 0.03885 -0.03002 38 3PY -0.00581 -0.05261 -0.07196 -0.03061 0.02351 39 3PZ 0.00000 0.00002 0.00002 0.00003 -0.00001 40 4XX 0.00336 -0.00154 -0.01151 -0.01458 -0.02537 41 4YY -0.00466 -0.00274 0.01152 0.01941 0.02166 42 4ZZ 0.00400 0.01321 0.00001 -0.00179 0.00138 43 4XY -0.00136 -0.00810 -0.00329 -0.00836 -0.00402 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00001 0.00000 -0.00001 -0.00001 0.00000 46 8 B 1S 0.10590 -0.11294 -0.00004 -0.00066 -0.00014 47 2S -0.17319 0.18470 0.00003 -0.00217 -0.00107 48 2PX -0.03298 -0.02804 -0.09534 0.11584 0.11401 49 2PY 0.07790 0.07388 0.23764 0.11374 -0.11826 50 2PZ 0.00004 -0.00002 0.00004 0.00012 0.00001 51 3S -0.08410 0.08967 0.00000 -0.01392 -0.00589 52 3PX -0.05692 0.05403 -0.03400 0.05358 0.02236 53 3PY -0.01319 0.03090 0.08491 0.02168 0.00823 54 3PZ -0.00002 0.00003 0.00002 0.00004 0.00001 55 4XX 0.00396 -0.00039 0.00810 0.00261 -0.02139 56 4YY -0.00703 0.00367 -0.00808 -0.00825 0.01905 57 4ZZ 0.00944 -0.01007 0.00001 0.00209 0.00086 58 4XY 0.00167 -0.00637 -0.00971 -0.01224 0.02191 59 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 60 4YZ -0.00001 0.00000 -0.00002 -0.00001 0.00001 61 9 B 1S -0.15075 -0.03525 0.00004 0.00011 0.00066 62 2S 0.24652 0.05765 -0.00008 0.00029 0.00240 63 2PX 0.02579 -0.11174 0.25404 -0.15791 0.04296 64 2PY -0.00587 0.01537 -0.03526 0.04407 0.15619 65 2PZ -0.00002 0.00003 -0.00009 0.00009 -0.00003 66 3S 0.11966 0.02802 0.00004 0.00201 0.01498 67 3PX -0.00870 -0.01465 0.09060 0.00067 0.00838 68 3PY -0.08190 -0.01726 -0.01255 0.00827 0.06137 69 3PZ 0.00000 0.00001 -0.00003 0.00002 -0.00001 70 4XX 0.00921 0.00107 0.00326 -0.00830 0.00057 71 4YY -0.00485 -0.00005 -0.00322 0.00910 0.00548 72 4ZZ -0.01344 -0.00314 -0.00001 -0.00030 -0.00224 73 4XY -0.00132 -0.00460 0.01304 -0.03275 0.00551 74 4XZ -0.00001 0.00000 0.00000 0.00001 0.00000 75 4YZ 0.00000 0.00000 -0.00001 0.00001 0.00000 76 10 N 1S 0.01177 -0.01254 -0.00007 -0.03007 -0.01241 77 2S -0.03086 0.03288 0.00017 0.06748 0.02784 78 2PX 0.15588 0.00589 -0.11584 0.33587 0.11712 79 2PY -0.18464 -0.22974 0.28977 0.11279 0.09981 80 2PZ 0.00000 0.00003 -0.00005 -0.00002 -0.00006 81 3S -0.00199 0.00201 0.00019 0.06546 0.02702 82 3PX 0.08542 -0.01494 -0.03134 0.14824 0.04707 83 3PY -0.07513 -0.10873 0.07878 0.04523 0.05372 84 3PZ -0.00001 0.00002 -0.00002 0.00000 -0.00003 85 4XX 0.00265 0.00395 0.00002 -0.01007 -0.00131 86 4YY -0.00207 -0.00458 -0.00005 0.00022 -0.00276 87 4ZZ 0.00002 -0.00002 0.00001 0.00246 0.00101 88 4XY -0.00520 -0.00260 -0.00005 -0.00339 -0.00482 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.01676 -0.00390 0.00013 0.00430 0.03223 92 2S 0.04394 0.01024 -0.00030 -0.00966 -0.07234 93 2PX -0.05573 0.30681 0.30913 0.05989 0.04489 94 2PY 0.11642 -0.01791 -0.04235 0.04244 0.37679 95 2PZ 0.00001 0.00005 0.00010 0.00011 0.00008 96 3S 0.00279 0.00067 -0.00016 -0.00937 -0.07016 97 3PX -0.02115 0.13669 0.08402 0.03756 0.01819 98 3PY 0.07650 -0.00214 -0.01134 0.01689 0.16471 99 3PZ 0.00001 0.00002 0.00004 0.00007 0.00005 100 4XX -0.00194 -0.00236 0.00000 0.00096 -0.00078 101 4YY 0.00111 0.00217 0.00004 0.00045 0.01134 102 4ZZ -0.00002 -0.00001 -0.00001 -0.00035 -0.00264 103 4XY 0.00234 -0.00708 0.00006 0.00444 0.00142 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 12 N 1S 0.00498 0.01647 -0.00004 0.02579 -0.01986 107 2S -0.01306 -0.04318 0.00009 -0.05788 0.04458 108 2PX -0.21074 -0.02709 -0.19267 0.25926 -0.15655 109 2PY -0.21761 0.13720 -0.24497 -0.16073 0.17839 110 2PZ -0.00003 -0.00001 -0.00005 0.00013 -0.00003 111 3S -0.00075 -0.00280 0.00016 -0.05610 0.04323 112 3PX -0.09920 -0.03150 -0.05237 0.11754 -0.06279 113 3PY -0.09167 0.07597 -0.06634 -0.06459 0.08491 114 3PZ -0.00001 0.00000 -0.00002 0.00009 -0.00003 115 4XX 0.00620 -0.00195 -0.00004 0.00765 -0.00124 116 4YY -0.00595 0.00277 0.00003 0.00080 -0.00527 117 4ZZ 0.00000 0.00003 0.00001 -0.00211 0.00162 118 4XY 0.00244 0.00170 -0.00001 -0.00487 0.00508 119 4XZ -0.00001 0.00000 -0.00001 0.00001 -0.00001 120 4YZ -0.00001 0.00001 -0.00001 -0.00001 0.00001 16 17 18 19 20 O O O O O Eigenvalues -- -0.38971 -0.36795 -0.31465 -0.31458 -0.27704 1 1 H 1S 0.18641 0.00004 0.20187 -0.11465 0.00005 2 2S 0.17038 0.00004 0.27634 -0.15694 0.00007 3 3PX 0.00128 0.00000 0.00015 -0.00196 0.00000 4 3PY 0.00902 0.00000 0.00683 -0.00361 0.00000 5 3PZ 0.00000 0.00321 0.00000 0.00000 0.00101 6 2 H 1S -0.05845 -0.00006 -0.00046 0.07927 0.00004 7 2S -0.03221 -0.00007 -0.00037 0.06924 0.00005 8 3PX 0.00224 0.00000 0.00419 -0.00099 -0.00001 9 3PY -0.00176 0.00000 0.00534 0.00083 0.00001 10 3PZ 0.00000 0.00744 0.00000 0.00000 0.01287 11 3 H 1S 0.18642 0.00006 -0.20027 -0.11740 -0.00003 12 2S 0.17039 0.00006 -0.27412 -0.16074 -0.00005 13 3PX -0.00845 0.00000 0.00656 0.00313 0.00000 14 3PY -0.00341 0.00000 0.00175 0.00279 0.00000 15 3PZ 0.00000 0.00321 0.00000 0.00000 0.00259 16 4 H 1S -0.05826 -0.00001 0.06886 -0.03925 0.00004 17 2S -0.03205 -0.00001 0.06010 -0.03431 0.00004 18 3PX 0.00040 0.00000 0.00316 0.00594 0.00000 19 3PY 0.00282 0.00000 -0.00158 -0.00020 0.00000 20 3PZ 0.00000 0.00743 0.00000 0.00000 -0.00362 21 5 H 1S 0.18636 0.00003 -0.00159 0.23221 -0.00008 22 2S 0.17030 0.00001 -0.00221 0.31789 -0.00014 23 3PX 0.00717 0.00000 -0.00106 0.00614 0.00000 24 3PY -0.00561 0.00000 -0.00126 -0.00482 0.00000 25 3PZ 0.00000 0.00321 0.00000 0.00000 -0.00361 26 6 H 1S -0.05832 0.00006 -0.06842 -0.04005 0.00004 27 2S -0.03210 0.00006 -0.05975 -0.03495 0.00005 28 3PX -0.00264 0.00000 -0.00232 0.00158 0.00000 29 3PY -0.00106 0.00000 0.00277 -0.00568 0.00000 30 3PZ 0.00000 0.00744 0.00000 0.00000 -0.00925 31 7 B 1S -0.07625 -0.00001 0.00006 -0.00986 0.00001 32 2S 0.11634 0.00002 0.00006 -0.00583 0.00000 33 2PX -0.14349 0.00000 -0.10413 -0.23816 0.00005 34 2PY 0.11222 0.00011 -0.13647 0.18495 -0.00014 35 2PZ -0.00010 0.16217 0.00008 -0.00013 -0.16990 36 3S 0.10761 0.00000 -0.00004 0.00874 -0.00004 37 3PX -0.03282 -0.00004 -0.02720 0.00323 -0.00004 38 3PY 0.02565 0.00005 -0.03467 -0.00289 -0.00002 39 3PZ -0.00003 0.08052 0.00004 -0.00002 -0.09422 40 4XX 0.00132 0.00001 -0.00856 0.00848 0.00000 41 4YY -0.00396 -0.00002 0.00854 -0.00507 0.00001 42 4ZZ -0.00226 0.00001 -0.00003 0.00412 -0.00001 43 4XY -0.01232 0.00000 -0.00221 -0.03182 0.00001 44 4XZ 0.00000 0.01303 0.00000 0.00001 -0.00247 45 4YZ 0.00000 -0.01020 -0.00001 0.00000 0.01142 46 8 B 1S -0.07625 -0.00005 0.00851 0.00496 -0.00002 47 2S 0.11634 0.00006 0.00502 0.00299 0.00002 48 2PX 0.16903 -0.00001 -0.20881 -0.19680 -0.00005 49 2PY 0.06805 -0.00008 -0.17769 0.08036 -0.00016 50 2PZ 0.00004 0.16219 -0.00016 -0.00002 0.12221 51 3S 0.10760 0.00009 -0.00749 -0.00431 -0.00001 52 3PX 0.03860 -0.00004 0.01175 -0.01218 0.00001 53 3PY 0.01556 -0.00003 -0.01925 0.03610 -0.00004 54 3PZ 0.00001 0.08054 -0.00003 0.00001 0.06771 55 4XX 0.00660 0.00001 -0.02217 -0.00595 -0.00001 56 4YY -0.00925 0.00001 0.01922 0.00424 0.00002 57 4ZZ -0.00226 -0.00002 -0.00356 -0.00209 -0.00001 58 4XY 0.00882 0.00002 -0.01591 -0.01778 0.00001 59 4XZ 0.00001 -0.01535 -0.00001 0.00000 0.00219 60 4YZ 0.00000 -0.00621 0.00001 -0.00002 -0.02272 61 9 B 1S -0.07626 -0.00003 -0.00857 0.00486 -0.00002 62 2S 0.11634 0.00004 -0.00508 0.00290 0.00000 63 2PX -0.02539 0.00016 -0.12070 -0.12689 0.00008 64 2PY -0.18042 -0.00004 -0.24773 0.16832 -0.00004 65 2PZ -0.00003 0.16224 0.00007 0.00013 0.04763 66 3S 0.10760 0.00004 0.00752 -0.00424 0.00001 67 3PX -0.00580 0.00003 -0.02102 -0.03822 0.00001 68 3PY -0.04120 -0.00001 0.00679 0.00327 0.00000 69 3PZ -0.00001 0.08056 0.00003 0.00006 0.02643 70 4XX -0.01190 0.00000 -0.02342 0.01051 0.00000 71 4YY 0.00925 0.00000 0.02638 -0.01220 0.00001 72 4ZZ -0.00225 0.00000 0.00358 -0.00204 -0.00001 73 4XY 0.00354 0.00002 0.00309 -0.01293 0.00001 74 4XZ 0.00000 0.00232 0.00001 0.00000 0.02942 75 4YZ 0.00000 0.01639 0.00000 0.00001 -0.00162 76 10 N 1S 0.02736 0.00001 0.00355 0.00212 0.00002 77 2S -0.06344 -0.00003 -0.00621 -0.00371 -0.00004 78 2PX 0.03803 -0.00008 0.01322 0.13574 -0.00013 79 2PY 0.01546 0.00003 0.16665 -0.22039 0.00005 80 2PZ -0.00011 0.27454 0.00006 0.00005 -0.32007 81 3S -0.08198 -0.00002 -0.04749 -0.02805 -0.00004 82 3PX 0.03598 -0.00002 0.01420 0.06675 -0.00006 83 3PY 0.01454 0.00002 0.07941 -0.09879 0.00003 84 3PZ -0.00008 0.17685 0.00005 0.00003 -0.24987 85 4XX -0.00490 0.00001 -0.00889 0.00084 0.00000 86 4YY 0.00997 0.00001 0.01002 -0.00017 0.00000 87 4ZZ 0.00154 -0.00001 0.00118 0.00069 0.00001 88 4XY -0.00826 0.00000 -0.00439 -0.00984 0.00000 89 4XZ 0.00000 0.00609 0.00000 0.00000 0.00060 90 4YZ 0.00000 0.00245 0.00000 0.00000 -0.00588 91 11 N 1S 0.02736 0.00002 -0.00360 0.00203 -0.00001 92 2S -0.06345 -0.00005 0.00630 -0.00355 0.00002 93 2PX -0.00585 -0.00014 0.15526 0.24862 -0.00001 94 2PY -0.04055 -0.00006 0.05371 -0.07843 0.00006 95 2PZ -0.00008 0.27440 0.00008 -0.00004 -0.12529 96 3S -0.08198 -0.00008 0.04798 -0.02714 0.00012 97 3PX -0.00549 -0.00007 0.07216 0.11291 0.00001 98 3PY -0.03837 -0.00004 0.03326 -0.04087 0.00003 99 3PZ -0.00005 0.17677 0.00006 -0.00004 -0.09778 100 4XX 0.01244 0.00000 -0.01075 0.00371 -0.00001 101 4YY -0.00737 0.00000 0.00960 -0.00307 0.00001 102 4ZZ 0.00153 0.00001 -0.00119 0.00068 0.00000 103 4XY -0.00331 0.00000 -0.00107 -0.00900 0.00000 104 4XZ 0.00000 -0.00092 -0.00001 0.00001 0.00764 105 4YZ 0.00000 -0.00649 0.00000 0.00000 -0.00043 106 12 N 1S 0.02734 0.00003 0.00005 -0.00411 0.00005 107 2S -0.06340 -0.00006 -0.00009 0.00719 -0.00011 108 2PX -0.03250 -0.00018 0.18198 0.06919 -0.00009 109 2PY 0.02544 0.00005 0.23309 -0.05167 0.00007 110 2PZ -0.00005 0.27464 0.00000 0.00020 0.44519 111 3S -0.08193 -0.00014 -0.00054 0.05504 -0.00021 112 3PX -0.03064 -0.00009 0.08312 0.03964 -0.00010 113 3PY 0.02400 0.00002 0.10648 -0.02988 0.00006 114 3PZ -0.00002 0.17692 -0.00001 0.00015 0.34757 115 4XX 0.00006 -0.00001 -0.00732 0.00192 -0.00001 116 4YY 0.00501 -0.00001 0.00734 -0.00323 -0.00001 117 4ZZ 0.00154 0.00002 0.00001 -0.00136 0.00002 118 4XY 0.01158 0.00001 -0.00201 -0.01229 0.00000 119 4XZ 0.00000 -0.00516 0.00000 0.00000 -0.00060 120 4YZ 0.00000 0.00404 0.00000 -0.00001 0.00294 21 22 23 24 25 O V V V V Eigenvalues -- -0.27700 0.03659 0.03664 0.05602 0.09772 1 1 H 1S -0.00002 -0.00002 0.00000 0.00206 -0.00196 2 2S -0.00003 -0.00010 0.00002 0.16709 0.02674 3 3PX 0.00000 0.00000 0.00000 -0.00031 0.00258 4 3PY 0.00000 0.00000 0.00000 -0.00222 -0.00110 5 3PZ -0.00358 0.01438 -0.00731 0.00000 0.00000 6 2 H 1S 0.00001 -0.00006 0.00007 0.12277 0.10382 7 2S 0.00001 -0.00025 0.00016 0.82750 1.19613 8 3PX 0.00000 -0.00001 0.00000 0.00637 0.00827 9 3PY 0.00000 0.00000 0.00000 -0.00499 -0.00510 10 3PZ -0.00325 -0.00041 0.00781 0.00001 0.00001 11 3 H 1S -0.00005 0.00004 0.00002 0.00206 -0.00078 12 2S -0.00008 0.00010 0.00004 0.16710 0.01100 13 3PX 0.00000 0.00000 0.00000 0.00208 0.00161 14 3PY 0.00000 0.00000 0.00000 0.00084 -0.00320 15 3PZ 0.00267 -0.01352 -0.00880 -0.00001 0.00000 16 4 H 1S 0.00000 -0.00001 -0.00011 0.12275 -0.07349 17 2S 0.00001 -0.00006 -0.00050 0.82728 -0.84637 18 3PX 0.00000 0.00000 -0.00001 0.00113 -0.00434 19 3PY 0.00000 0.00000 -0.00001 0.00801 -0.00629 20 3PZ 0.01277 0.00696 -0.00355 0.00000 0.00000 21 5 H 1S 0.00005 -0.00001 0.00001 0.00207 0.00275 22 2S 0.00007 -0.00001 -0.00004 0.16702 -0.03777 23 3PX 0.00000 0.00000 0.00000 -0.00177 0.00027 24 3PY 0.00000 0.00000 0.00000 0.00138 -0.00131 25 3PZ 0.00091 -0.00086 0.01610 0.00000 -0.00001 26 6 H 1S 0.00002 0.00002 -0.00005 0.12270 -0.03038 27 2S 0.00003 0.00003 -0.00026 0.82702 -0.35012 28 3PX 0.00000 0.00000 0.00000 -0.00750 0.00094 29 3PY 0.00000 0.00000 0.00000 -0.00302 0.00523 30 3PZ -0.00952 -0.00655 -0.00426 0.00000 0.00000 31 7 B 1S -0.00001 -0.00002 0.00002 -0.00372 0.01795 32 2S 0.00000 0.00006 -0.00001 -0.04749 -0.02201 33 2PX -0.00003 0.00002 -0.00009 0.07413 -0.09265 34 2PY 0.00006 -0.00002 0.00016 -0.05798 0.06107 35 2PZ 0.04307 -0.02208 0.41381 0.00009 -0.00013 36 3S 0.00001 -0.00008 -0.00019 -0.02729 0.03825 37 3PX -0.00001 -0.00008 -0.00015 0.04717 0.01573 38 3PY -0.00002 -0.00011 0.00024 -0.03678 -0.10272 39 3PZ 0.02388 -0.03237 0.60695 0.00016 -0.00026 40 4XX 0.00000 0.00000 0.00000 0.00169 0.00353 41 4YY 0.00000 0.00000 0.00001 -0.00644 0.00795 42 4ZZ 0.00000 -0.00001 -0.00001 0.00093 -0.00548 43 4XY -0.00001 0.00000 0.00001 -0.01897 0.01090 44 4XZ 0.02003 0.01382 -0.00829 0.00000 0.00000 45 4YZ 0.02189 0.01667 0.00794 0.00001 0.00000 46 8 B 1S -0.00001 0.00003 0.00000 -0.00372 -0.00527 47 2S 0.00002 -0.00003 0.00005 -0.04753 0.00648 48 2PX -0.00012 0.00014 0.00010 -0.08733 -0.01612 49 2PY -0.00002 0.00015 0.00002 -0.03516 -0.04668 50 2PZ 0.12558 -0.34741 -0.22602 -0.00022 -0.00002 51 3S -0.00001 -0.00022 -0.00026 -0.02722 -0.01113 52 3PX -0.00001 0.00014 0.00020 -0.05556 0.13053 53 3PY 0.00000 0.00023 -0.00002 -0.02242 -0.26438 54 3PZ 0.06972 -0.50941 -0.33165 -0.00025 0.00007 55 4XX 0.00001 0.00001 0.00000 0.00983 0.00073 56 4YY 0.00000 0.00000 0.00001 -0.01457 -0.00410 57 4ZZ 0.00000 -0.00001 -0.00001 0.00093 0.00161 58 4XY -0.00001 0.00000 0.00000 0.01355 0.00184 59 4XZ -0.01410 -0.01331 0.00100 0.00000 0.00000 60 4YZ 0.01723 0.00738 -0.01919 -0.00001 0.00001 61 9 B 1S 0.00001 -0.00002 -0.00003 -0.00370 -0.01266 62 2S -0.00002 0.00005 0.00011 -0.04754 0.01552 63 2PX -0.00013 0.00013 -0.00002 0.01318 0.03894 64 2PY 0.00002 0.00000 0.00004 0.09318 0.07344 65 2PZ -0.16859 0.36938 -0.18786 -0.00007 0.00003 66 3S -0.00002 0.00001 -0.00021 -0.02734 -0.02720 67 3PX -0.00005 0.00017 -0.00007 0.00837 0.21300 68 3PY -0.00001 -0.00008 -0.00001 0.05925 -0.08420 69 3PZ -0.09350 0.54187 -0.27551 -0.00005 0.00021 70 4XX 0.00001 0.00001 0.00001 -0.01863 -0.01075 71 4YY 0.00000 -0.00001 -0.00001 0.01389 0.00263 72 4ZZ 0.00000 -0.00001 -0.00001 0.00093 0.00387 73 4XY 0.00000 0.00000 0.00000 0.00542 0.00175 74 4XZ 0.00700 0.00831 0.01985 0.00001 0.00000 75 4YZ -0.00999 -0.01147 0.00243 0.00000 -0.00001 76 10 N 1S 0.00002 0.00000 -0.00003 0.06227 -0.02152 77 2S -0.00005 -0.00001 0.00004 -0.12026 0.02882 78 2PX -0.00003 -0.00001 -0.00003 0.11542 -0.09058 79 2PY -0.00016 -0.00004 -0.00003 0.04645 0.00274 80 2PZ -0.32930 -0.19983 -0.12987 0.00001 0.00005 81 3S -0.00012 -0.00001 0.00033 -0.61839 0.30599 82 3PX -0.00001 0.00002 -0.00003 0.29354 -0.16013 83 3PY -0.00010 -0.00007 -0.00005 0.11820 -0.07419 84 3PZ -0.25710 -0.28740 -0.18676 -0.00004 0.00006 85 4XX 0.00000 0.00000 -0.00001 0.02379 -0.00117 86 4YY 0.00000 0.00000 0.00001 0.00364 -0.01201 87 4ZZ 0.00001 0.00000 -0.00002 0.00654 -0.00615 88 4XY 0.00000 0.00000 -0.00001 0.01119 -0.00841 89 4XZ -0.00363 0.01331 -0.00590 -0.00001 0.00000 90 4YZ 0.00450 -0.01383 0.02712 0.00000 -0.00001 91 11 N 1S 0.00001 -0.00001 -0.00005 0.06230 -0.05196 92 2S -0.00003 0.00001 0.00009 -0.12031 0.06956 93 2PX -0.00007 -0.00008 0.00003 -0.01756 0.00089 94 2PY -0.00011 -0.00005 0.00007 -0.12325 0.20263 95 2PZ 0.44189 0.21243 -0.10809 -0.00001 0.00016 96 3S -0.00004 0.00010 0.00057 -0.61871 0.73867 97 3PX -0.00007 -0.00016 0.00008 -0.04454 0.06663 98 3PY -0.00009 -0.00005 0.00010 -0.31342 0.42096 99 3PZ 0.34499 0.30537 -0.15551 -0.00008 0.00028 100 4XX 0.00000 0.00001 0.00001 0.00030 -0.01514 101 4YY 0.00000 -0.00001 -0.00002 0.02715 -0.01669 102 4ZZ 0.00001 -0.00001 -0.00002 0.00655 -0.01484 103 4XY 0.00000 0.00000 -0.00001 0.00449 -0.00847 104 4XZ 0.00181 -0.01357 -0.02935 -0.00001 0.00001 105 4YZ -0.00255 0.00963 0.00023 0.00001 0.00001 106 12 N 1S -0.00002 -0.00002 0.00002 0.06230 0.07344 107 2S 0.00003 0.00004 -0.00003 -0.12029 -0.09832 108 2PX 0.00008 0.00001 -0.00011 -0.09804 -0.21792 109 2PY 0.00003 -0.00003 0.00003 0.07685 0.18188 110 2PZ -0.11240 -0.01256 0.23806 0.00000 -0.00021 111 3S 0.00011 0.00028 -0.00010 -0.61876 -1.04428 112 3PX 0.00006 0.00002 -0.00019 -0.24929 -0.47557 113 3PY 0.00003 -0.00004 0.00003 0.19532 0.36970 114 3PZ -0.08777 -0.01802 0.34236 -0.00009 -0.00049 115 4XX 0.00000 -0.00001 0.00001 0.01707 0.02555 116 4YY 0.00000 0.00000 0.00001 0.01037 0.01944 117 4ZZ -0.00001 -0.00001 0.00000 0.00655 0.02098 118 4XY -0.00001 0.00001 0.00001 -0.01567 -0.00379 119 4XZ 0.00519 -0.02045 0.00566 0.00000 -0.00001 120 4YZ 0.00569 -0.02539 -0.00664 -0.00001 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.09774 0.13941 0.18923 0.21994 0.21997 1 1 H 1S -0.00205 -0.00003 -0.05792 -0.03462 0.01267 2 2S 0.02824 -0.00024 -0.81241 -0.95902 0.35013 3 3PX -0.00264 0.00000 0.00004 0.00586 0.01487 4 3PY -0.00040 0.00000 0.00029 0.00193 -0.00311 5 3PZ 0.00000 0.01158 -0.00001 0.00000 -0.00001 6 2 H 1S -0.02487 -0.00008 -0.02211 -0.08490 -0.07104 7 2S -0.28638 0.00011 -0.17786 -0.37584 -0.31501 8 3PX 0.00100 0.00000 0.00459 0.00018 -0.00783 9 3PY 0.00502 0.00000 -0.00359 0.00796 -0.00352 10 3PZ 0.00000 -0.00950 0.00002 0.00000 0.00000 11 3 H 1S 0.00274 -0.00004 -0.05793 0.00631 -0.03633 12 2S -0.03720 -0.00046 -0.81264 0.17561 -1.00616 13 3PX -0.00054 0.00000 -0.00028 0.00641 -0.00163 14 3PY -0.00137 0.00000 -0.00011 -0.01456 -0.00365 15 3PZ 0.00000 0.01158 -0.00001 0.00000 0.00000 16 4 H 1S -0.07745 -0.00004 -0.02214 0.10395 -0.03798 17 2S -0.89255 0.00013 -0.17808 0.46087 -0.16771 18 3PX 0.00218 0.00000 0.00081 -0.00254 -0.00951 19 3PY -0.00759 0.00000 0.00576 0.00626 -0.00081 20 3PZ -0.00001 -0.00950 0.00001 0.00000 0.00000 21 5 H 1S -0.00066 -0.00001 -0.05794 0.02832 0.02363 22 2S 0.00933 0.00004 -0.81243 0.78290 0.65541 23 3PX -0.00243 0.00000 0.00024 -0.00814 0.00615 24 3PY -0.00270 0.00000 -0.00018 -0.00678 0.01089 25 3PZ 0.00000 0.01158 0.00000 0.00000 0.00000 26 6 H 1S 0.10238 0.00001 -0.02209 -0.01907 0.10900 27 2S 1.17955 0.00011 -0.17778 -0.08520 0.48315 28 3PX -0.00933 -0.00001 -0.00541 -0.00265 -0.00632 29 3PY -0.00232 0.00000 -0.00218 0.00945 -0.00069 30 3PZ 0.00000 -0.00950 0.00000 0.00000 0.00000 31 7 B 1S -0.00425 0.00001 -0.05420 0.05678 0.04762 32 2S 0.00520 -0.00005 -0.08050 -0.06232 -0.05225 33 2PX -0.00249 -0.00007 -0.04208 0.01484 0.12943 34 2PY -0.04615 0.00002 0.03293 -0.13028 0.04070 35 2PZ 0.00003 0.18699 0.00002 0.00002 -0.00003 36 3S -0.00958 -0.00004 1.86314 -1.04007 -0.87236 37 3PX -0.19801 0.00005 0.16238 -0.41939 0.69904 38 3PY -0.22378 0.00013 -0.12644 -0.73728 0.72609 39 3PZ -0.00002 0.55184 0.00007 0.00006 -0.00023 40 4XX -0.00030 0.00000 0.00009 0.01068 -0.02086 41 4YY -0.00244 0.00001 0.00338 -0.02166 0.01162 42 4ZZ 0.00131 -0.00002 0.01957 -0.01501 -0.01260 43 4XY -0.00245 0.00001 0.00760 -0.00288 -0.01090 44 4XZ 0.00000 -0.01006 0.00001 0.00000 0.00001 45 4YZ 0.00000 0.00786 0.00001 0.00000 -0.00001 46 8 B 1S 0.01767 -0.00003 -0.05421 0.01288 -0.07304 47 2S -0.02166 -0.00009 -0.08046 -0.01416 0.08011 48 2PX 0.10525 -0.00011 0.04951 0.03472 0.11889 49 2PY 0.03035 -0.00001 0.02003 -0.14093 0.02092 50 2PZ 0.00009 0.18699 -0.00011 -0.00004 0.00002 51 3S 0.03763 0.00113 1.86268 -0.23456 1.33782 52 3PX -0.03637 -0.00012 -0.19047 0.45658 0.23153 53 3PY -0.10912 -0.00018 -0.07687 -1.20543 -0.14943 54 3PZ 0.00002 0.55155 -0.00053 -0.00015 -0.00021 55 4XX -0.00111 -0.00001 -0.00316 0.01583 0.00404 56 4YY 0.01242 -0.00001 0.00661 -0.01832 0.01007 57 4ZZ -0.00540 0.00004 0.01958 -0.00339 0.01931 58 4XY -0.00778 0.00000 -0.00541 -0.01816 -0.00986 59 4XZ 0.00000 0.01184 -0.00001 0.00000 -0.00002 60 4YZ 0.00000 0.00477 -0.00001 -0.00002 -0.00001 61 9 B 1S -0.01340 -0.00001 -0.05418 -0.06966 0.02537 62 2S 0.01642 -0.00007 -0.08054 0.07634 -0.02779 63 2PX -0.01487 -0.00006 -0.00744 0.03392 0.14133 64 2PY 0.08550 0.00001 -0.05280 -0.11838 0.02161 65 2PZ 0.00002 0.18692 -0.00006 -0.00002 -0.00007 66 3S -0.02857 0.00056 1.86324 1.27618 -0.46594 67 3PX -0.21671 0.00026 0.02843 0.42318 1.22446 68 3PY -0.02640 -0.00001 0.20379 -0.21223 -0.11769 69 3PZ -0.00001 0.55177 -0.00025 -0.00020 -0.00035 70 4XX -0.01114 0.00000 0.00824 0.01190 -0.01131 71 4YY 0.00257 -0.00001 -0.00476 0.00157 0.00638 72 4ZZ 0.00409 0.00001 0.01957 0.01842 -0.00671 73 4XY 0.00274 -0.00001 -0.00218 -0.01142 -0.02361 74 4XZ 0.00000 -0.00178 0.00002 0.00000 0.00001 75 4YZ 0.00000 -0.01264 0.00001 0.00001 0.00002 76 10 N 1S 0.07240 0.00002 0.06525 0.01260 -0.07182 77 2S -0.09694 -0.00002 -0.04526 -0.01100 0.06265 78 2PX 0.25541 -0.00001 -0.04892 -0.01499 0.11761 79 2PY 0.11454 0.00000 -0.01967 -0.02228 0.04462 80 2PZ -0.00002 -0.28275 0.00004 0.00006 -0.00003 81 3S -1.02951 -0.00028 -1.28279 -0.26732 1.52475 82 3PX 0.55194 -0.00013 -0.48479 -0.04960 0.30176 83 3PY 0.21945 -0.00001 -0.19506 -0.03075 0.11978 84 3PZ 0.00002 -0.44783 0.00024 0.00012 -0.00014 85 4XX 0.02682 0.00001 0.00816 0.00300 0.00032 86 4YY 0.01753 0.00001 0.01165 0.00323 -0.03594 87 4ZZ 0.02068 0.00001 0.05162 0.00655 -0.03732 88 4XY 0.00086 0.00000 -0.00192 -0.00696 0.01890 89 4XZ 0.00000 0.01020 0.00001 0.00001 -0.00001 90 4YZ 0.00000 0.00411 0.00001 0.00000 0.00000 91 11 N 1S -0.05483 0.00002 0.06525 -0.06847 0.02501 92 2S 0.07340 -0.00001 -0.04533 0.05977 -0.02184 93 2PX 0.05557 0.00000 0.00737 -0.01139 0.02019 94 2PY 0.20591 0.00003 0.05235 -0.11963 0.04126 95 2PZ 0.00002 -0.28274 0.00009 0.00000 0.00010 96 3S 0.77967 -0.00043 -1.28249 1.45305 -0.53078 97 3PX 0.05676 -0.00006 0.07346 -0.03924 0.02480 98 3PY 0.44586 0.00010 0.51739 -0.30709 0.11008 99 3PZ 0.00010 -0.44769 0.00015 0.00003 0.00018 100 4XX -0.01221 0.00000 0.01223 -0.03975 0.01325 101 4YY -0.02138 0.00001 0.00756 0.00579 -0.00084 102 4ZZ -0.01566 0.00002 0.05159 -0.03556 0.01298 103 4XY 0.00623 -0.00001 -0.00080 0.00585 -0.00725 104 4XZ 0.00000 -0.00154 -0.00002 -0.00001 0.00000 105 4YZ 0.00000 -0.01089 0.00001 0.00001 -0.00001 106 12 N 1S -0.01756 0.00002 0.06524 0.05591 0.04679 107 2S 0.02349 0.00001 -0.04530 -0.04879 -0.04089 108 2PX 0.07625 0.00004 0.04157 0.07104 0.07188 109 2PY -0.01286 -0.00004 -0.03252 -0.06793 -0.04129 110 2PZ -0.00001 -0.28271 0.00014 -0.00001 0.00005 111 3S 0.24968 -0.00055 -1.28244 -1.18691 -0.99296 112 3PX 0.10787 0.00003 0.41136 0.19476 0.17135 113 3PY -0.09617 -0.00007 -0.32209 -0.16047 -0.12399 114 3PZ 0.00004 -0.44776 0.00008 -0.00013 0.00000 115 4XX 0.00327 -0.00001 0.00932 0.01204 0.00456 116 4YY -0.01403 0.00000 0.01046 0.01570 0.01863 117 4ZZ -0.00502 0.00003 0.05160 0.02905 0.02429 118 4XY 0.00359 0.00000 0.00272 0.02210 0.01692 119 4XZ 0.00000 -0.00866 0.00001 0.00000 -0.00001 120 4YZ 0.00000 0.00678 -0.00002 0.00001 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 0.25081 0.29744 0.29746 0.31250 0.36644 1 1 H 1S -0.00004 0.00636 0.00995 -0.00078 0.00811 2 2S -0.00195 1.08724 1.69909 1.46806 0.65521 3 3PX 0.00887 -0.01049 0.00629 -0.00108 0.00556 4 3PY -0.00125 0.00007 -0.00310 -0.00770 -0.00324 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00003 0.03472 -0.06720 0.03578 -0.05916 7 2S 0.00022 0.18907 -0.36432 -0.50549 0.20926 8 3PX -0.01296 0.00754 -0.00388 0.00310 0.00945 9 3PY -0.01656 0.00310 0.00769 -0.00244 0.02089 10 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 11 3 H 1S 0.00003 -0.01181 0.00049 -0.00077 -0.02187 12 2S -0.00022 -2.01561 0.09089 1.46597 -1.74905 13 3PX -0.00336 -0.00221 0.00472 0.00721 -0.00565 14 3PY 0.00831 -0.00149 -0.01140 0.00290 -0.00326 15 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 16 4 H 1S 0.00002 0.04082 0.06361 0.03585 -0.03552 17 2S -0.00008 0.22137 0.34605 -0.50525 0.12353 18 3PX 0.02081 0.00732 -0.00320 0.00056 0.02566 19 3PY -0.00295 0.00375 0.00791 0.00392 -0.00693 20 3PZ 0.00001 0.00000 0.00000 0.00000 0.00002 21 5 H 1S 0.00000 0.00548 -0.01046 -0.00076 0.01374 22 2S -0.00040 0.92747 -1.79173 1.46656 1.09321 23 3PX -0.00551 -0.00770 -0.00167 -0.00613 -0.00007 24 3PY -0.00705 -0.00790 -0.00590 0.00479 0.00647 25 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 26 6 H 1S -0.00002 -0.07553 0.00353 0.03583 0.09464 27 2S 0.00013 -0.41027 0.01890 -0.50552 -0.33291 28 3PX -0.00786 0.00799 -0.00336 -0.00368 -0.00657 29 3PY 0.01950 0.00362 0.00725 -0.00147 -0.00705 30 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00002 31 7 B 1S -0.00004 0.02944 -0.05699 0.05191 -0.05248 32 2S 0.00007 0.01518 -0.02880 -0.26132 0.01260 33 2PX 0.03023 0.06894 -0.19902 0.16970 0.31356 34 2PY 0.03866 -0.10936 0.12711 -0.13276 0.01470 35 2PZ -0.00002 -0.00001 -0.00015 0.00012 -0.00038 36 3S -0.00019 -1.19145 2.30126 -0.08740 1.28257 37 3PX -1.06438 -0.41815 -0.90005 1.02200 1.57403 38 3PY -1.35947 -1.10916 -0.04006 -0.80087 -0.83897 39 3PZ 0.00028 0.00013 0.00022 0.00043 0.00101 40 4XX -0.00047 0.00448 0.02359 -0.00423 -0.00268 41 4YY 0.00047 -0.02088 0.00813 -0.00916 0.01745 42 4ZZ 0.00000 -0.00839 0.01623 0.00243 0.02229 43 4XY -0.00012 0.00596 -0.00230 -0.01155 -0.01695 44 4XZ -0.00001 0.00000 -0.00001 0.00000 -0.00002 45 4YZ -0.00001 0.00000 0.00001 0.00001 0.00001 46 8 B 1S -0.00006 -0.06405 0.00298 0.05191 0.08398 47 2S 0.00001 -0.03256 0.00150 -0.26131 -0.02000 48 2PX 0.01837 0.24613 0.00744 -0.19969 0.36732 49 2PY -0.04548 0.09683 -0.05008 -0.08063 0.10706 50 2PZ -0.00002 0.00012 0.00005 0.00008 -0.00042 51 3S -0.00106 2.58823 -0.11817 -0.08855 -2.05119 52 3PX -0.64489 0.73574 0.44357 -1.20323 2.62613 53 3PY 1.60182 0.23376 -1.19156 -0.48470 1.00065 54 3PZ 0.00025 -0.00011 -0.00017 -0.00088 0.00184 55 4XX 0.00032 0.02137 0.00960 0.00075 -0.02370 56 4YY -0.00034 0.01429 -0.01123 -0.01416 0.00015 57 4ZZ 0.00000 0.01824 -0.00085 0.00244 -0.03565 58 4XY -0.00040 0.00285 -0.01286 0.00826 -0.01720 59 4XZ 0.00001 0.00000 0.00000 -0.00001 0.00001 60 4YZ -0.00001 0.00000 -0.00001 -0.00001 0.00001 61 9 B 1S -0.00011 0.03456 0.05395 0.05199 -0.03147 62 2S 0.00000 0.01765 0.02762 -0.26131 0.00753 63 2PX -0.04862 -0.02112 0.05751 0.03019 0.26018 64 2PY 0.00668 0.14698 0.21702 0.21345 0.10746 65 2PZ 0.00003 -0.00009 0.00009 0.00012 -0.00043 66 3S 0.00202 -1.39684 -2.18288 -0.09071 0.76930 67 3PX 1.70910 -1.00338 0.77160 0.18292 0.50668 68 3PY -0.24265 0.56102 0.54578 1.28524 0.99149 69 3PZ -0.00052 0.00036 -0.00019 -0.00017 0.00046 70 4XX 0.00015 -0.00385 -0.01387 -0.01663 -0.00675 71 4YY -0.00013 -0.01541 -0.01621 0.00321 0.01560 72 4ZZ 0.00002 -0.00984 -0.01538 0.00241 0.01334 73 4XY 0.00053 0.01354 -0.01028 0.00329 -0.01521 74 4XZ 0.00000 -0.00001 0.00000 0.00002 0.00000 75 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00003 76 10 N 1S 0.00003 0.01239 -0.00057 0.02123 0.03040 77 2S -0.00003 0.03280 -0.00154 0.01154 -0.02640 78 2PX 0.05494 -0.06304 0.08603 -0.11406 -0.08894 79 2PY -0.13628 -0.03639 -0.20479 -0.04618 -0.06829 80 2PZ 0.00004 0.00005 0.00000 -0.00008 0.00001 81 3S -0.00032 -0.64589 0.03004 -0.74086 -0.83240 82 3PX 0.29656 -0.12414 0.31606 -0.72288 -0.57399 83 3PY -0.73614 -0.09117 -0.76614 -0.29223 -0.39822 84 3PZ 0.00016 0.00009 0.00005 0.00007 -0.00004 85 4XX 0.01809 0.00871 0.01414 0.02572 0.02246 86 4YY -0.01808 0.02107 -0.01550 -0.01347 -0.02257 87 4ZZ 0.00002 0.00957 -0.00046 0.02648 0.02135 88 4XY -0.02174 -0.00840 -0.01706 0.02174 0.03518 89 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00004 90 4YZ 0.00001 0.00000 0.00000 0.00001 0.00000 91 11 N 1S -0.00002 -0.00669 -0.01045 0.02125 -0.01136 92 2S 0.00001 -0.01773 -0.02768 0.01144 0.01005 93 2PX -0.14563 -0.19084 0.11017 0.01719 0.18842 94 2PY 0.02062 -0.01222 -0.07705 0.12187 -0.06765 95 2PZ -0.00009 -0.00003 -0.00002 0.00002 -0.00004 96 3S 0.00082 0.34916 0.54450 -0.74085 0.30940 97 3PX -0.78615 -0.70270 0.42477 0.10920 0.96274 98 3PY 0.11133 0.01821 -0.18773 0.77178 -0.39342 99 3PZ -0.00033 -0.00012 0.00006 0.00009 -0.00015 100 4XX 0.00727 -0.00805 -0.02336 -0.01999 0.02485 101 4YY -0.00726 -0.00801 -0.00178 0.03220 -0.02480 102 4ZZ -0.00001 -0.00519 -0.00807 0.02647 -0.00791 103 4XY 0.02895 0.02121 -0.00992 0.00872 0.04115 104 4XZ 0.00000 -0.00001 0.00000 -0.00001 0.00002 105 4YZ 0.00001 0.00001 0.00001 0.00000 0.00003 106 12 N 1S 0.00000 -0.00571 0.01099 0.02124 -0.01904 107 2S -0.00003 -0.01509 0.02917 0.01149 0.01646 108 2PX 0.09067 -0.14785 -0.01257 0.09691 0.04894 109 2PY 0.11588 -0.13485 -0.11979 -0.07590 0.17222 110 2PZ 0.00005 -0.00001 0.00000 0.00009 -0.00002 111 3S 0.00055 0.29725 -0.57382 -0.74106 0.52276 112 3PX 0.48968 -0.50817 -0.13075 0.61374 0.19040 113 3PY 0.62551 -0.53697 -0.38115 -0.48049 0.93484 114 3PZ 0.00017 -0.00004 -0.00010 0.00010 -0.00014 115 4XX -0.02536 0.01223 0.02056 0.01262 0.02819 116 4YY 0.02536 -0.02596 0.00590 -0.00038 -0.02809 117 4ZZ 0.00000 -0.00440 0.00850 0.02647 -0.01341 118 4XY -0.00722 0.00026 0.01215 -0.03043 0.03584 119 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00003 120 4YZ 0.00001 -0.00001 0.00001 -0.00001 -0.00001 36 37 38 39 40 V V V V V Eigenvalues -- 0.36647 0.42461 0.42467 0.42995 0.47724 1 1 H 1S 0.02052 0.27383 -0.09865 0.00010 -0.23331 2 2S 1.64152 1.27847 -0.46124 0.00033 -0.49970 3 3PX -0.00321 0.00216 0.00128 0.00002 0.00053 4 3PY -0.00567 0.01057 -0.00410 0.00000 0.00376 5 3PZ 0.00000 -0.00003 -0.00006 0.01576 0.00000 6 2 H 1S 0.07511 0.01427 -0.07928 -0.00043 -0.22467 7 2S -0.26398 0.01704 -0.09423 0.00023 0.10300 8 3PX 0.01629 0.02052 -0.00865 0.00003 -0.01447 9 3PY 0.00958 0.02176 0.01358 0.00009 0.01132 10 3PZ 0.00000 0.00002 0.00005 -0.01543 0.00005 11 3 H 1S -0.00326 -0.22219 -0.18797 -0.00102 -0.23338 12 2S -0.25275 -1.03792 -0.87631 -0.00579 -0.49975 13 3PX -0.00324 0.00764 0.00741 0.00002 -0.00352 14 3PY 0.00555 0.00445 0.00138 0.00000 -0.00141 15 3PZ 0.00000 -0.00002 -0.00005 0.01575 -0.00001 16 4 H 1S -0.08881 -0.07567 0.02718 -0.00008 -0.22479 17 2S 0.31291 -0.09013 0.03220 0.00019 0.10306 18 3PX -0.01156 0.00811 0.02892 0.00015 -0.00258 19 3PY -0.00663 -0.01581 0.00116 -0.00002 -0.01821 20 3PZ -0.00001 0.00002 0.00006 -0.01542 0.00000 21 5 H 1S -0.01731 -0.05154 0.28628 0.00092 -0.23358 22 2S -1.38714 -0.23992 1.33667 0.00490 -0.50056 23 3PX 0.00649 -0.00041 0.00910 0.00002 0.00296 24 3PY -0.00004 0.00276 -0.00668 -0.00001 -0.00233 25 3PZ 0.00000 -0.00003 -0.00005 0.01575 0.00000 26 6 H 1S 0.01369 0.06147 0.05185 0.00038 -0.22478 27 2S -0.04884 0.07315 0.06201 0.00019 0.10292 28 3PX -0.01166 -0.01823 -0.00059 -0.00003 0.01706 29 3PY 0.02559 0.01372 -0.02517 -0.00008 0.00690 30 3PZ -0.00001 0.00003 0.00006 -0.01543 -0.00005 31 7 B 1S 0.06664 -0.00009 0.00040 -0.00006 -0.00799 32 2S -0.01604 -0.12384 0.68820 0.00244 -0.50142 33 2PX -0.13834 0.09618 -0.40013 -0.00099 0.23344 34 2PY 0.31375 -0.02714 0.32185 0.00106 -0.18259 35 2PZ 0.00006 -0.00129 -0.00219 0.67696 0.00326 36 3S -1.62861 0.27512 -1.52723 -0.00375 1.01594 37 3PX -1.60664 -0.34083 1.64151 0.00618 -0.72101 38 3PY 1.56374 0.17467 -1.30054 -0.00491 0.56381 39 3PZ -0.00079 0.00114 0.00206 -0.57126 -0.00426 40 4XX -0.02316 -0.03696 0.06022 0.00017 -0.05916 41 4YY 0.00447 0.01537 0.05994 0.00021 -0.02906 42 4ZZ -0.02830 0.00344 -0.01909 -0.00002 -0.00068 43 4XY 0.01391 -0.00327 -0.02316 -0.00012 0.07027 44 4XZ -0.00001 0.00000 0.00004 -0.00573 0.00014 45 4YZ -0.00001 -0.00001 -0.00005 0.00451 -0.00008 46 8 B 1S 0.01216 -0.00029 -0.00030 0.00005 -0.00800 47 2S -0.00278 -0.53386 -0.45188 -0.00252 -0.50084 48 2PX -0.04575 -0.37894 -0.30164 -0.00141 -0.27453 49 2PY 0.26010 -0.12585 -0.15326 -0.00076 -0.11083 50 2PZ 0.00016 -0.00079 -0.00227 0.67653 -0.00325 51 3S -0.29792 1.18482 1.00288 0.00409 1.01522 52 3PX 0.23268 1.52601 1.25272 0.00839 0.84756 53 3PY 0.51154 0.56379 0.56534 0.00339 0.34157 54 3PZ 0.00000 0.00082 0.00215 -0.57072 0.00425 55 4XX -0.01532 -0.06939 -0.03469 -0.00024 -0.08925 56 4YY 0.01189 -0.02387 -0.04420 -0.00014 0.00111 57 4ZZ -0.00515 0.01482 0.01253 0.00001 -0.00068 58 4XY 0.01176 0.00212 -0.02713 -0.00010 -0.05016 59 4XZ -0.00002 -0.00006 -0.00006 0.00679 0.00011 60 4YZ 0.00001 -0.00001 -0.00005 0.00275 0.00002 61 9 B 1S -0.07878 0.00038 -0.00012 0.00000 -0.00799 62 2S 0.01862 0.65809 -0.23699 0.00035 -0.50069 63 2PX -0.04551 -0.05594 0.06060 0.00037 0.04134 64 2PY 0.36725 -0.48808 0.16997 -0.00023 0.29302 65 2PZ 0.00023 -0.00121 -0.00262 0.67718 -0.00009 66 3S 1.92527 -1.46084 0.52589 -0.00061 1.01455 67 3PX 0.22458 0.25620 -0.16971 0.00002 -0.12810 68 3PY 2.63143 1.98669 -0.70560 0.00062 -0.90481 69 3PZ -0.00039 0.00111 0.00237 -0.57146 0.00008 70 4XX -0.00427 0.03699 -0.02114 0.00000 0.01616 71 4YY 0.02637 0.07790 -0.02026 0.00006 -0.10428 72 4ZZ 0.03345 -0.01825 0.00656 -0.00001 -0.00069 73 4XY 0.01263 -0.00397 -0.02980 -0.00008 -0.02007 74 4XZ 0.00001 -0.00002 0.00002 -0.00103 0.00005 75 4YZ 0.00001 0.00001 0.00003 -0.00723 0.00001 76 10 N 1S 0.00442 -0.00065 -0.00059 0.00002 -0.01488 77 2S -0.00375 0.05741 0.04858 0.00022 0.07422 78 2PX -0.09257 0.08195 0.04049 0.00021 0.04123 79 2PY 0.18789 -0.00799 0.06487 0.00008 0.01659 80 2PZ 0.00002 0.00003 0.00011 -0.02932 0.00020 81 3S -0.12227 -0.25942 -0.21810 -0.00145 0.02042 82 3PX -0.49348 -0.08179 -0.18256 -0.00083 0.19592 83 3PY 0.95994 -0.19522 0.11807 -0.00038 0.07893 84 3PZ 0.00005 -0.00017 -0.00036 0.09739 0.00032 85 4XX 0.03427 0.01462 0.01451 0.00008 -0.02713 86 4YY -0.03432 -0.00164 -0.00352 0.00003 0.01974 87 4ZZ 0.00314 0.00408 0.00344 -0.00001 0.03341 88 4XY -0.03212 0.01149 0.00712 0.00007 -0.02605 89 4XZ 0.00001 -0.00006 -0.00011 0.02984 0.00008 90 4YZ 0.00001 -0.00002 -0.00003 0.01199 0.00014 91 11 N 1S -0.02855 0.00083 -0.00028 0.00000 -0.01488 92 2S 0.02476 -0.07081 0.02549 -0.00004 0.07420 93 2PX -0.09170 -0.00724 -0.05949 -0.00002 -0.00622 94 2PY -0.08940 0.09196 -0.02425 -0.00004 -0.04403 95 2PZ 0.00001 0.00009 0.00011 -0.02926 0.00008 96 3S 0.78246 0.31905 -0.11555 0.00023 0.02068 97 3PX -0.48832 -0.10337 -0.20748 -0.00004 -0.02943 98 3PY -0.57666 -0.17009 0.09610 -0.00017 -0.20910 99 3PZ 0.00000 -0.00017 -0.00037 0.09732 -0.00002 100 4XX 0.02918 0.00687 -0.00315 0.00001 0.02756 101 4YY -0.02906 -0.02289 0.00890 -0.00003 -0.03494 102 4ZZ -0.02007 -0.00505 0.00184 -0.00001 0.03340 103 4XY -0.02946 -0.00592 -0.00068 0.00006 -0.01042 104 4XZ 0.00002 0.00003 0.00001 -0.00455 -0.00020 105 4YZ -0.00002 0.00003 0.00010 -0.03180 0.00000 106 12 N 1S 0.02413 -0.00016 0.00085 -0.00003 -0.01487 107 2S -0.02104 0.01332 -0.07398 -0.00022 0.07427 108 2PX 0.14810 -0.04912 0.06767 0.00004 -0.03508 109 2PY 0.04990 -0.03521 -0.06621 -0.00006 0.02737 110 2PZ -0.00001 0.00004 0.00018 -0.02934 -0.00006 111 3S -0.66011 -0.05972 0.33387 0.00152 0.02042 112 3PX 0.83994 -0.11410 -0.17644 -0.00084 -0.16637 113 3PY 0.19606 -0.20143 0.08539 0.00059 0.12987 114 3PZ 0.00004 -0.00018 -0.00035 0.09733 -0.00037 115 4XX 0.03367 -0.00005 -0.01274 -0.00006 -0.01148 116 4YY -0.03375 0.00308 -0.00400 -0.00008 0.00415 117 4ZZ 0.01691 0.00094 -0.00524 0.00000 0.03340 118 4XY -0.02563 -0.00399 0.01832 0.00007 0.03644 119 4XZ 0.00000 0.00004 0.00008 -0.02531 0.00001 120 4YZ -0.00001 -0.00002 -0.00005 0.01982 -0.00013 41 42 43 44 45 V V V V V Eigenvalues -- 0.48273 0.48275 0.58166 0.58172 0.68621 1 1 H 1S -0.00035 -0.00100 -0.03149 0.00120 0.16121 2 2S -0.00067 -0.00244 0.14097 -0.00465 0.27609 3 3PX 0.00001 0.00000 -0.00222 -0.02417 -0.00029 4 3PY 0.00001 0.00001 -0.00901 0.00376 -0.00080 5 3PZ -0.00193 0.00069 0.00000 -0.00001 0.00000 6 2 H 1S -0.00028 -0.00092 0.07655 -0.14470 -0.21699 7 2S 0.00008 0.00061 0.03929 -0.07400 0.18704 8 3PX -0.00003 -0.00004 0.00866 -0.01746 0.00522 9 3PY 0.00001 0.00003 -0.00776 0.01321 -0.00440 10 3PZ 0.00234 -0.01267 -0.00002 0.00004 0.00004 11 3 H 1S -0.00015 -0.00084 0.01692 0.02676 0.16120 12 2S -0.00021 -0.00184 -0.07328 -0.12033 0.27550 13 3PX -0.00001 -0.00001 0.00318 -0.01213 0.00084 14 3PY 0.00000 -0.00001 -0.02105 0.00915 0.00016 15 3PZ 0.00157 0.00133 0.00000 -0.00001 0.00000 16 4 H 1S -0.00030 -0.00088 -0.16378 0.00603 -0.21691 17 2S 0.00024 0.00036 -0.08324 0.00300 0.18723 18 3PX 0.00000 -0.00001 -0.00352 -0.00069 0.00120 19 3PY -0.00001 -0.00008 -0.02449 0.00100 0.00673 20 3PZ -0.01214 0.00430 0.00001 0.00001 0.00002 21 5 H 1S -0.00038 -0.00082 0.01486 -0.02800 0.16117 22 2S -0.00101 -0.00148 -0.06702 0.12419 0.27506 23 3PX 0.00000 0.00002 -0.00992 -0.01347 -0.00053 24 3PY 0.00000 -0.00001 -0.01970 -0.00396 0.00066 25 3PZ 0.00037 -0.00201 0.00000 0.00000 0.00000 26 6 H 1S -0.00031 -0.00090 0.08685 0.13870 -0.21703 27 2S 0.00014 0.00042 0.04461 0.07082 0.18716 28 3PX 0.00002 0.00007 -0.01195 -0.01963 -0.00641 29 3PY 0.00002 0.00002 -0.00554 -0.00740 -0.00233 30 3PZ 0.00979 0.00836 0.00001 0.00002 0.00000 31 7 B 1S -0.00003 -0.00002 0.01220 -0.02289 0.09015 32 2S -0.00085 -0.00158 -0.31458 0.59563 -0.42420 33 2PX 0.00039 0.00086 -0.56049 -0.02834 -0.28636 34 2PY -0.00022 -0.00091 -0.48774 -0.46746 0.22918 35 2PZ 0.17026 -0.91438 0.00002 -0.00003 -0.00007 36 3S 0.00218 0.00309 0.20383 -0.39247 0.22399 37 3PX -0.00103 -0.00237 0.54851 0.22995 0.60674 38 3PY 0.00090 0.00232 0.65275 0.39361 -0.47625 39 3PZ -0.21152 1.13566 -0.00015 0.00007 0.00011 40 4XX -0.00006 -0.00019 0.10643 0.07084 0.03453 41 4YY -0.00008 -0.00007 -0.11464 -0.05524 0.05030 42 4ZZ 0.00001 -0.00003 -0.01337 0.02514 -0.08181 43 4XY 0.00009 0.00028 0.04110 0.00000 0.03450 44 4XZ 0.00163 -0.03789 0.00003 -0.00002 0.00006 45 4YZ -0.01208 0.02767 0.00002 0.00002 -0.00003 46 8 B 1S 0.00004 -0.00002 0.01377 0.02194 0.09014 47 2S -0.00019 -0.00165 -0.35919 -0.57028 -0.42471 48 2PX -0.00028 -0.00111 0.40983 0.07202 0.34146 49 2PY -0.00027 -0.00052 -0.58872 0.50244 0.13400 50 2PZ 0.70721 0.60458 -0.00007 -0.00011 0.00001 51 3S -0.00038 0.00326 0.24001 0.37334 0.22503 52 3PX 0.00106 0.00328 -0.34321 0.13957 -0.71654 53 3PY 0.00059 0.00163 0.74340 -0.49641 -0.28814 54 3PZ -0.87821 -0.75093 0.00021 0.00017 -0.00012 55 4XX -0.00005 -0.00030 0.06562 -0.06630 0.02031 56 4YY 0.00006 0.00006 -0.07502 0.05134 0.06450 57 4ZZ -0.00006 -0.00004 -0.01513 -0.02410 -0.08181 58 4XY -0.00007 -0.00018 -0.09964 0.04646 -0.02492 59 4XZ -0.03153 -0.03123 0.00000 0.00002 0.00006 60 4YZ -0.01876 -0.00548 -0.00001 0.00000 0.00001 61 9 B 1S -0.00004 -0.00006 -0.02581 0.00092 0.09017 62 2S -0.00076 -0.00211 0.67319 -0.02560 -0.42547 63 2PX -0.00027 0.00028 0.01119 -0.81842 -0.05500 64 2PY 0.00051 0.00125 0.30151 0.10459 -0.36299 65 2PZ -0.87674 0.31009 0.00004 0.00001 -0.00003 66 3S 0.00199 0.00505 -0.44358 0.01972 0.22559 67 3PX 0.00047 -0.00071 0.02505 0.95570 0.10908 68 3PY -0.00111 -0.00374 -0.07260 -0.13068 0.76560 69 3PZ 1.08907 -0.38502 -0.00006 -0.00019 0.00001 70 4XX 0.00000 0.00006 -0.00622 0.03660 0.07224 71 4YY -0.00015 -0.00040 0.02392 -0.03728 0.01260 72 4ZZ 0.00002 0.00001 0.02839 -0.00102 -0.08186 73 4XY -0.00004 -0.00005 0.01100 0.14511 -0.00948 74 4XZ -0.00918 -0.00586 -0.00003 0.00001 0.00003 75 4YZ -0.04413 0.01688 0.00000 -0.00001 0.00000 76 10 N 1S -0.00001 -0.00005 0.03274 0.05219 -0.03508 77 2S 0.00002 0.00028 -0.11349 -0.18099 0.30840 78 2PX 0.00002 0.00010 -0.05191 -0.09510 0.29282 79 2PY -0.00003 0.00014 -0.03687 -0.02823 0.11976 80 2PZ -0.04316 -0.03689 0.00001 0.00013 -0.00029 81 3S -0.00005 -0.00007 0.16841 0.26718 -0.66518 82 3PX 0.00011 0.00067 -0.17950 -0.17612 -0.38101 83 3PY 0.00017 0.00038 0.07180 -0.15981 -0.15175 84 3PZ -0.06013 -0.05155 0.00006 0.00003 0.00028 85 4XX -0.00005 -0.00011 0.02846 0.03469 -0.03498 86 4YY 0.00003 0.00006 0.05557 0.09905 -0.02297 87 4ZZ 0.00004 0.00015 -0.05216 -0.08306 0.10898 88 4XY -0.00005 -0.00012 -0.02619 -0.02883 -0.00721 89 4XZ -0.03709 -0.00720 -0.00001 -0.00004 0.00004 90 4YZ 0.01997 -0.04373 -0.00004 -0.00003 0.00002 91 11 N 1S -0.00003 -0.00007 -0.06158 0.00228 -0.03502 92 2S 0.00012 0.00037 0.21373 -0.00804 0.30814 93 2PX 0.00006 -0.00002 -0.01675 -0.01675 -0.04251 94 2PY -0.00016 -0.00016 -0.11553 0.00688 -0.31332 95 2PZ 0.05361 -0.01893 0.00009 0.00012 0.00010 96 3S 0.00006 -0.00006 -0.31650 0.01256 -0.66477 97 3PX 0.00028 -0.00014 -0.03305 0.15692 0.05886 98 3PY -0.00033 -0.00087 -0.26061 -0.01281 0.40581 99 3PZ 0.07476 -0.02626 -0.00003 -0.00007 -0.00008 100 4XX 0.00002 0.00009 -0.12475 0.00696 -0.02041 101 4YY -0.00005 -0.00013 -0.03308 -0.00106 -0.03738 102 4ZZ 0.00005 0.00015 0.09808 -0.00371 0.10886 103 4XY 0.00002 -0.00003 0.01564 0.00848 -0.00240 104 4XZ 0.01174 0.04817 -0.00005 0.00000 -0.00002 105 4YZ -0.03541 0.00513 0.00000 0.00002 0.00000 106 12 N 1S -0.00003 -0.00005 0.02880 -0.05448 -0.03507 107 2S 0.00015 0.00023 -0.09972 0.18890 0.30833 108 2PX 0.00005 -0.00019 0.03311 -0.08628 -0.25019 109 2PY 0.00013 0.00023 -0.04570 0.05700 0.19366 110 2PZ -0.01037 0.05588 -0.00006 0.00026 0.00044 111 3S -0.00003 0.00004 0.14644 -0.27907 -0.66551 112 3PX -0.00016 -0.00043 0.18222 -0.13722 0.32206 113 3PY 0.00034 0.00058 0.03195 0.20239 -0.25423 114 3PZ -0.01457 0.07784 -0.00003 -0.00002 -0.00039 115 4XX 0.00002 -0.00006 0.03850 -0.05595 -0.03145 116 4YY -0.00002 -0.00003 0.03526 -0.08372 -0.02658 117 4ZZ 0.00005 0.00014 -0.04575 0.08673 0.10900 118 4XY 0.00005 0.00013 0.02704 -0.04639 0.00958 119 4XZ 0.03528 -0.02182 0.00002 0.00002 0.00002 120 4YZ 0.03461 0.02867 0.00003 -0.00003 -0.00003 46 47 48 49 50 V V V V V Eigenvalues -- 0.71746 0.78014 0.78014 0.79155 0.79156 1 1 H 1S 0.00075 -0.01490 -0.03174 -0.00020 -0.00007 2 2S 0.00254 0.62535 1.32832 0.00374 0.00148 3 3PX 0.03856 -0.01900 0.00877 0.00001 0.00002 4 3PY -0.00545 0.00198 -0.00264 0.00003 0.00004 5 3PZ -0.00002 0.00004 -0.00001 -0.00799 -0.01347 6 2 H 1S -0.00171 -0.26767 0.38779 0.00002 -0.00013 7 2S 0.00182 0.64585 -0.93548 0.00002 0.00059 8 3PX 0.03222 -0.06005 0.05774 -0.00001 -0.00002 9 3PY 0.04122 0.01896 -0.06463 0.00000 0.00002 10 3PZ 0.00001 -0.00002 0.00005 -0.01410 0.02514 11 3 H 1S 0.00078 0.03492 0.00307 0.00006 0.00008 12 2S 0.00022 -1.46383 -0.12419 -0.00411 -0.00138 13 3PX -0.01456 -0.00203 0.00782 0.00004 0.00000 14 3PY 0.03613 0.00094 -0.01951 0.00003 0.00003 15 3PZ 0.00001 -0.00002 -0.00002 0.01566 -0.00019 16 4 H 1S -0.00180 -0.20197 -0.42555 0.00025 0.00020 17 2S 0.00195 0.48695 1.02692 -0.00033 -0.00074 18 3PX -0.05183 -0.03020 -0.00183 -0.00002 0.00000 19 3PY 0.00730 -0.04055 -0.09440 0.00000 0.00003 20 3PZ -0.00002 0.00000 -0.00004 -0.01472 -0.02477 21 5 H 1S 0.00089 -0.01994 0.02871 -0.00013 0.00013 22 2S 0.00342 0.83898 -1.20510 0.00156 -0.00068 23 3PX -0.02402 -0.01132 -0.00635 0.00001 -0.00004 24 3PY -0.03070 -0.01313 -0.01024 -0.00002 0.00002 25 3PZ 0.00001 0.00002 0.00001 -0.00765 0.01366 26 6 H 1S -0.00112 0.46924 0.03819 -0.00015 -0.00016 27 2S 0.00076 -1.13221 -0.09201 0.00026 0.00020 28 3PX 0.01948 -0.09670 0.00218 -0.00002 0.00001 29 3PY -0.04856 -0.03652 -0.02795 -0.00001 -0.00001 30 3PZ 0.00001 0.00001 -0.00001 0.02881 -0.00036 31 7 B 1S 0.00044 0.00085 -0.00140 -0.00001 0.00003 32 2S -0.00285 -0.51115 0.73651 0.00014 -0.00001 33 2PX -0.44495 -0.24151 0.02676 -0.00037 -0.00008 34 2PY -0.56534 -0.12053 -0.23599 -0.00051 -0.00029 35 2PZ 0.00017 0.00004 0.00009 0.04089 -0.07327 36 3S 0.00262 1.14349 -1.65088 0.00049 0.00017 37 3PX 0.10195 1.28491 -1.69331 0.00262 0.00009 38 3PY 0.11861 -0.85587 1.42952 -0.00006 0.00119 39 3PZ -0.00008 0.00048 -0.00043 -0.22922 0.40950 40 4XX 0.08754 -0.03237 -0.04959 0.00005 0.00020 41 4YY -0.08703 0.07208 -0.00803 0.00001 -0.00010 42 4ZZ -0.00046 -0.02304 0.03342 -0.00001 -0.00005 43 4XY 0.02528 0.02093 -0.05733 0.00015 -0.00009 44 4XZ 0.00001 -0.00006 0.00008 0.02385 0.02803 45 4YZ 0.00006 0.00004 0.00007 0.04326 0.01284 46 8 B 1S 0.00046 -0.00156 -0.00004 0.00004 0.00001 47 2S -0.00122 0.89396 0.07429 0.00224 -0.00003 48 2PX -0.26707 -0.19642 0.09456 -0.00073 -0.00006 49 2PY 0.66735 -0.05339 -0.28084 -0.00040 0.00014 50 2PZ 0.00015 0.00006 -0.00007 -0.08386 0.00118 51 3S -0.00296 -2.00232 -0.16351 -0.00416 -0.00060 52 3PX 0.05767 2.49822 0.15552 0.00626 0.00173 53 3PY -0.14494 0.99337 0.21703 0.00275 0.00098 54 3PZ -0.00007 0.00041 -0.00008 0.46930 -0.00635 55 4XX -0.06225 0.00636 -0.03840 0.00017 0.00009 56 4YY 0.06270 -0.07599 0.03282 -0.00009 -0.00015 57 4ZZ -0.00045 0.04041 0.00324 -0.00003 0.00001 58 4XY 0.07467 0.03798 0.05036 0.00023 0.00000 59 4XZ -0.00002 0.00003 -0.00003 -0.01523 -0.02054 60 4YZ 0.00013 -0.00006 -0.00006 -0.00548 0.05192 61 9 B 1S 0.00043 0.00075 0.00138 -0.00003 -0.00004 62 2S -0.00188 -0.38238 -0.81093 -0.00043 -0.00098 63 2PX 0.71112 -0.27878 0.09988 -0.00033 -0.00009 64 2PY -0.10234 -0.04765 -0.19931 -0.00016 -0.00046 65 2PZ -0.00031 0.00013 -0.00011 0.04292 0.07203 66 3S 0.00060 0.85832 1.81510 0.00207 0.00123 67 3PX -0.15278 0.29101 0.28167 0.00152 -0.00001 68 3PY 0.02673 1.11998 2.42307 0.00534 0.00231 69 3PZ 0.00015 0.00028 -0.00003 -0.23990 -0.40337 70 4XX -0.02448 0.02244 0.08395 0.00027 0.00000 71 4YY 0.02497 0.00758 -0.02083 -0.00018 -0.00017 72 4ZZ -0.00043 -0.01742 -0.03663 -0.00001 0.00007 73 4XY -0.09987 -0.06352 0.01142 -0.00009 -0.00022 74 4XZ 0.00004 -0.00008 -0.00015 0.04642 -0.03018 75 4YZ 0.00005 -0.00008 0.00004 -0.01498 -0.00976 76 10 N 1S -0.00012 0.03711 0.00303 0.00005 -0.00001 77 2S 0.00130 -0.27172 -0.02237 -0.00029 0.00003 78 2PX 0.12989 0.43239 0.13313 0.00008 0.00017 79 2PY -0.31814 0.19761 -0.22701 -0.00029 -0.00031 80 2PZ 0.00018 0.00059 0.00018 -0.81830 0.01040 81 3S -0.00415 -0.49395 -0.04120 -0.00147 -0.00039 82 3PX 0.11699 -1.19937 -0.20714 -0.00135 -0.00046 83 3PY -0.29899 -0.50873 0.22911 0.00008 0.00052 84 3PZ -0.00010 -0.00058 -0.00021 1.09826 -0.01393 85 4XX -0.05561 0.04954 -0.05425 -0.00019 -0.00008 86 4YY 0.05526 -0.08080 0.05153 0.00000 0.00003 87 4ZZ 0.00054 -0.03578 -0.00288 0.00003 0.00004 88 4XY 0.06647 0.06122 0.07481 -0.00004 0.00003 89 4XZ 0.00001 -0.00002 0.00004 -0.04075 -0.00325 90 4YZ -0.00005 -0.00001 -0.00006 -0.01629 0.00956 91 11 N 1S -0.00024 -0.01594 -0.03364 0.00001 0.00000 92 2S 0.00171 0.11671 0.24650 -0.00003 -0.00006 93 2PX -0.34081 -0.20491 0.17102 -0.00054 -0.00040 94 2PY 0.04702 0.23506 0.41090 0.00013 -0.00031 95 2PZ -0.00038 -0.00044 0.00008 0.41828 0.70344 96 3S -0.00274 0.21050 0.44803 0.00105 0.00043 97 3PX -0.31650 0.18261 -0.28947 0.00100 0.00063 98 3PY 0.04624 -0.59016 -1.15220 -0.00069 0.00036 99 3PZ 0.00021 0.00053 -0.00011 -0.56133 -0.94403 100 4XX -0.02237 0.02019 0.09709 -0.00002 -0.00008 101 4YY 0.02189 -0.00700 -0.06860 0.00015 0.00010 102 4ZZ 0.00063 0.01550 0.03241 -0.00011 -0.00006 103 4XY -0.08879 -0.09539 0.01524 -0.00012 0.00001 104 4XZ 0.00002 -0.00001 -0.00003 0.00544 -0.01038 105 4YZ -0.00003 0.00001 -0.00008 -0.02342 -0.03662 106 12 N 1S -0.00021 -0.02116 0.03061 0.00002 -0.00004 107 2S 0.00167 0.15524 -0.22440 -0.00010 0.00025 108 2PX 0.21088 0.08072 -0.40032 -0.00021 0.00034 109 2PY 0.27117 -0.33660 0.12478 -0.00033 -0.00011 110 2PZ 0.00020 -0.00017 -0.00028 0.40017 -0.71399 111 3S -0.00244 0.28263 -0.40608 0.00031 0.00000 112 3PX 0.19908 -0.43766 0.94800 0.00062 -0.00082 113 3PY 0.25230 0.64729 -0.53211 0.00072 0.00062 114 3PZ -0.00011 0.00027 0.00025 -0.53716 0.95833 115 4XX 0.07737 -0.06924 -0.04251 -0.00013 -0.00002 116 4YY -0.07771 0.08732 0.01681 0.00014 0.00008 117 4ZZ 0.00056 0.02035 -0.02965 -0.00008 0.00010 118 4XY 0.02226 0.03447 -0.09076 -0.00004 0.00005 119 4XZ -0.00004 0.00001 0.00010 -0.01147 0.03320 120 4YZ -0.00008 0.00005 -0.00001 0.02016 -0.01971 51 52 53 54 55 V V V V V Eigenvalues -- 0.80880 0.80882 0.82751 0.89473 0.92625 1 1 H 1S 0.05219 -0.12463 0.01989 -0.00001 -0.33864 2 2S -1.12138 2.66986 0.27173 -0.00024 2.28097 3 3PX 0.01190 0.01238 0.00319 -0.00002 0.00885 4 3PY -0.02070 0.04352 0.02260 0.00002 0.06289 5 3PZ 0.00003 0.00002 0.00001 -0.03725 -0.00002 6 2 H 1S 0.43740 -0.05565 -0.43011 -0.00032 -0.13023 7 2S -1.16398 0.14845 0.97110 0.00059 -0.02963 8 3PX 0.03977 -0.00997 -0.06172 -0.00002 0.02944 9 3PY -0.03237 -0.00208 0.04833 0.00002 -0.02297 10 3PZ 0.00007 0.00000 -0.00006 0.02875 -0.00001 11 3 H 1S 0.08180 0.10747 0.02013 -0.00033 -0.34167 12 2S -1.75141 -2.30511 0.26804 0.00255 2.29509 13 3PX 0.03206 0.03230 -0.02108 -0.00007 -0.05934 14 3PY -0.00077 0.02340 -0.00854 -0.00002 -0.02395 15 3PZ 0.00000 -0.00004 0.00000 -0.03726 -0.00005 16 4 H 1S -0.16962 0.40680 -0.43048 -0.00019 -0.13016 17 2S 0.45100 -1.08237 0.97192 0.00047 -0.02998 18 3PX -0.00987 0.00368 -0.01100 0.00001 0.00534 19 3PY -0.01855 0.04766 -0.07767 -0.00003 0.03695 20 3PZ 0.00000 0.00005 -0.00003 0.02876 -0.00001 21 5 H 1S -0.13404 0.01711 0.01976 0.00035 -0.33964 22 2S 2.87193 -0.36443 0.27343 -0.00262 2.28380 23 3PX 0.03920 0.00490 0.01803 -0.00004 0.05009 24 3PY -0.02810 0.01623 -0.01405 0.00002 -0.03924 25 3PZ 0.00001 0.00001 0.00002 -0.03725 0.00001 26 6 H 1S -0.26681 -0.35029 -0.43105 0.00001 -0.13036 27 2S 0.71029 0.93230 0.97358 0.00005 -0.02814 28 3PX 0.02670 0.03981 0.07284 0.00002 -0.03457 29 3PY 0.01751 0.01095 0.02936 0.00000 -0.01390 30 3PZ 0.00001 -0.00001 -0.00001 0.02876 -0.00001 31 7 B 1S -0.03977 0.00511 -0.01513 0.00008 0.01997 32 2S -0.73862 0.09343 0.03691 0.00015 0.79062 33 2PX -0.35074 -0.16487 -0.15653 0.00016 -0.11491 34 2PY 0.22110 -0.29553 0.12267 -0.00015 0.09037 35 2PZ -0.00002 0.00010 0.00002 -0.03012 -0.00001 36 3S 1.71625 -0.21788 -0.83253 0.00082 -1.74686 37 3PX 3.49433 0.37667 0.08691 -0.00229 1.50729 38 3PY -2.52242 1.36754 -0.06805 0.00153 -1.17568 39 3PZ 0.00087 -0.00029 0.00013 -0.56835 0.00046 40 4XX -0.06875 0.08019 -0.02925 0.00009 -0.10299 41 4YY 0.01007 -0.07258 -0.00908 0.00009 -0.00054 42 4ZZ 0.04008 -0.00522 0.03379 -0.00013 0.09317 43 4XY 0.22881 -0.00873 0.04643 -0.00005 0.24008 44 4XZ -0.00008 -0.00008 -0.00003 0.03097 -0.00002 45 4YZ 0.00001 0.00004 0.00007 -0.02446 0.00000 46 8 B 1S 0.02435 0.03192 -0.01500 -0.00010 0.01950 47 2S 0.44993 0.59303 0.03783 -0.00080 0.79087 48 2PX -0.33356 -0.23113 0.18386 0.00053 0.13702 49 2PY 0.15474 -0.31292 0.07386 0.00025 0.05509 50 2PZ 0.00003 -0.00005 0.00005 -0.03013 -0.00007 51 3S -1.04500 -1.37599 -0.83373 -0.00040 -1.76188 52 3PX 2.82748 2.90681 -0.09604 -0.00251 -1.78002 53 3PY 0.00718 2.03291 -0.03783 -0.00113 -0.71666 54 3PZ 0.00042 0.00047 0.00023 -0.56823 -0.00077 55 4XX 0.06670 0.17104 -0.04855 -0.00022 -0.20677 56 4YY -0.03063 -0.12393 0.01049 -0.00005 0.10191 57 4ZZ -0.02465 -0.03212 0.03358 0.00016 0.09402 58 4XY 0.14671 0.09282 -0.03306 -0.00008 -0.17158 59 4XZ 0.00008 0.00007 -0.00007 -0.03676 -0.00021 60 4YZ 0.00015 -0.00013 -0.00006 -0.01453 -0.00007 61 9 B 1S 0.01551 -0.03700 -0.01506 -0.00002 0.02012 62 2S 0.28886 -0.68631 0.03700 -0.00021 0.78967 63 2PX -0.28507 -0.18291 -0.02837 -0.00007 -0.02030 64 2PY 0.20326 -0.36110 -0.19663 -0.00014 -0.14420 65 2PZ 0.00015 0.00002 0.00003 -0.03019 -0.00006 66 3S -0.66861 1.59463 -0.83192 -0.00045 -1.74111 67 3PX 0.96972 1.06581 0.01741 -0.00016 0.26942 68 3PY -1.83504 3.89161 0.10709 -0.00049 1.89161 69 3PZ -0.00023 0.00024 0.00019 -0.56826 -0.00003 70 4XX -0.04555 0.16075 0.02077 -0.00004 0.15429 71 4YY 0.06841 -0.21538 -0.05895 -0.00004 -0.25728 72 4ZZ -0.01559 0.03730 0.03369 0.00003 0.09282 73 4XY 0.09989 -0.02898 -0.01298 0.00000 -0.06829 74 4XZ -0.00007 -0.00012 0.00007 0.00570 -0.00002 75 4YZ -0.00018 -0.00002 0.00000 0.03908 0.00010 76 10 N 1S -0.00171 -0.00222 -0.01204 0.00000 0.01995 77 2S 0.04209 0.05461 0.07303 0.00008 -0.05622 78 2PX -0.21206 -0.13583 -0.43444 -0.00022 0.16795 79 2PY 0.11276 -0.20513 -0.17464 0.00006 0.06717 80 2PZ 0.00012 0.00080 0.00024 -0.58358 0.00021 81 3S -0.50760 -0.66848 -0.01557 0.00052 -0.51480 82 3PX 0.22782 -0.15285 0.72648 0.00071 -0.87077 83 3PY -0.53489 0.41553 0.29185 -0.00024 -0.34879 84 3PZ -0.00010 -0.00104 -0.00040 1.00704 -0.00022 85 4XX -0.03767 -0.13985 -0.05675 0.00005 -0.07288 86 4YY -0.01909 0.06490 0.01530 -0.00001 0.02862 87 4ZZ 0.04886 0.06420 0.04031 -0.00002 0.01993 88 4XY -0.11094 -0.03739 -0.04004 0.00004 -0.05635 89 4XZ -0.00001 0.00005 -0.00001 -0.00585 0.00006 90 4YZ 0.00004 -0.00003 0.00001 -0.00229 0.00002 91 11 N 1S -0.00107 0.00261 -0.01202 -0.00002 0.01996 92 2S 0.02612 -0.06367 0.07292 0.00014 -0.05770 93 2PX -0.19672 -0.12152 0.06597 -0.00009 -0.02668 94 2PY 0.12644 -0.22102 0.46320 0.00025 -0.17913 95 2PZ -0.00023 -0.00112 0.00030 -0.58351 -0.00008 96 3S -0.32558 0.77356 -0.01478 -0.00012 -0.51321 97 3PX 0.66674 0.28201 -0.11037 0.00043 0.13678 98 3PY -0.09918 -0.02190 -0.77483 -0.00060 0.92879 99 3PZ 0.00030 0.00159 -0.00047 1.00684 0.00014 100 4XX 0.00632 -0.07240 0.02721 0.00004 0.04542 101 4YY -0.04293 0.15912 -0.06852 -0.00004 -0.09008 102 4ZZ 0.03118 -0.07443 0.04019 0.00007 0.01973 103 4XY -0.09545 0.00192 -0.01602 0.00002 -0.02257 104 4XZ 0.00002 0.00000 -0.00003 0.00097 0.00000 105 4YZ -0.00002 0.00009 -0.00005 0.00620 -0.00004 106 12 N 1S 0.00280 -0.00034 -0.01202 -0.00003 0.01996 107 2S -0.06826 0.00894 0.07288 0.00015 -0.05744 108 2PX -0.21747 -0.11563 0.36776 0.00019 -0.14400 109 2PY 0.13348 -0.20019 -0.28868 -0.00014 0.11003 110 2PZ -0.00068 -0.00017 0.00035 -0.58340 -0.00030 111 3S 0.83270 -0.10542 -0.01435 -0.00051 -0.51395 112 3PX 0.07180 0.44479 -0.61500 -0.00035 0.74358 113 3PY 0.06126 0.57239 0.48352 0.00031 -0.57370 114 3PZ 0.00111 0.00020 -0.00054 1.00685 0.00038 115 4XX 0.06594 -0.08542 -0.03262 -0.00002 -0.03929 116 4YY 0.02749 0.07376 -0.00864 -0.00002 -0.00537 117 4ZZ -0.08009 0.01015 0.04016 0.00012 0.01980 118 4XY -0.13729 -0.00445 0.05575 0.00011 0.07896 119 4XZ 0.00011 0.00003 -0.00008 0.00489 -0.00001 120 4YZ -0.00009 0.00007 0.00005 -0.00392 0.00001 56 57 58 59 60 V V V V V Eigenvalues -- 0.92921 0.92923 1.02327 1.09151 1.09155 1 1 H 1S -0.26405 -0.43379 0.00016 -0.04485 -0.63310 2 2S 1.28180 2.10392 0.00002 0.00632 0.08229 3 3PX 0.01568 0.00397 0.00409 0.00782 0.01044 4 3PY 0.04109 0.07054 -0.00058 0.00447 0.07736 5 3PZ -0.00002 0.00001 0.00003 -0.00019 0.00004 6 2 H 1S -0.02167 0.03818 -0.00027 -0.08248 0.05545 7 2S 0.15875 -0.28923 0.00057 0.06766 -0.04579 8 3PX -0.02017 0.00279 -0.03625 0.02602 0.07231 9 3PY -0.01379 -0.01849 -0.04618 0.06552 0.07043 10 3PZ 0.00001 -0.00001 -0.00003 -0.00015 0.00011 11 3 H 1S 0.50580 -0.01115 0.00019 0.57074 0.27779 12 2S -2.44943 0.05443 0.00072 -0.07423 -0.03531 13 3PX 0.07597 -0.00596 -0.00155 0.06640 0.02938 14 3PY 0.03093 0.00992 0.00381 0.02339 0.01875 15 3PZ 0.00001 0.00001 -0.00001 -0.00006 0.00011 16 4 H 1S -0.02293 -0.03775 -0.00036 -0.00662 -0.09929 17 2S 0.17075 0.28226 0.00056 0.00588 0.08124 18 3PX -0.02362 0.01179 0.05815 0.11898 -0.01182 19 3PY -0.00457 -0.01505 -0.00833 -0.01863 -0.02253 20 3PZ 0.00000 -0.00001 0.00005 -0.00008 0.00003 21 5 H 1S -0.24539 0.44426 0.00009 -0.52594 0.35559 22 2S 1.19119 -2.15173 0.00071 0.06686 -0.04658 23 3PX 0.03753 -0.05333 -0.00255 0.05351 -0.03087 24 3PY -0.01664 0.04873 -0.00328 -0.03678 0.03164 25 3PZ -0.00001 0.00000 -0.00001 -0.00010 -0.00003 26 6 H 1S 0.04347 -0.00108 -0.00019 0.08940 0.04357 27 2S -0.33023 0.00728 0.00042 -0.07342 -0.03578 28 3PX -0.01430 0.01019 -0.02191 -0.00033 -0.05031 29 3PY -0.00636 -0.02455 0.05449 -0.05709 0.09676 30 3PZ 0.00002 -0.00001 -0.00003 -0.00014 0.00002 31 7 B 1S -0.05045 0.09200 0.00004 0.04697 -0.03172 32 2S 0.08440 -0.14870 0.00060 0.78572 -0.53064 33 2PX -0.17222 0.20588 0.23089 0.04894 0.20373 34 2PY 0.04201 -0.21220 0.29502 0.18752 0.17544 35 2PZ -0.00002 0.00017 -0.00012 -0.00004 -0.00013 36 3S -1.63655 2.96970 -0.00051 0.56517 -0.38223 37 3PX 0.16431 -1.27290 1.10984 -0.22596 0.39473 38 3PY -0.98573 0.52563 1.41675 0.41030 0.03497 39 3PZ -0.00014 0.00015 -0.00033 0.00022 -0.00014 40 4XX -0.15185 0.10194 0.20137 -0.03752 0.02760 41 4YY 0.00031 0.17336 -0.20144 0.06409 -0.04552 42 4ZZ 0.09785 -0.17751 0.00001 0.02265 -0.01535 43 4XY -0.00846 -0.03241 0.05766 0.24211 -0.16301 44 4XZ 0.00002 0.00008 0.00004 0.00034 -0.00237 45 4YZ 0.00004 -0.00007 0.00009 -0.00056 -0.00306 46 8 B 1S 0.10496 -0.00218 0.00007 -0.05098 -0.02481 47 2S -0.16759 0.00503 0.00120 -0.85267 -0.41526 48 2PX -0.30901 0.03794 0.14003 -0.02542 -0.14467 49 2PY -0.12629 -0.07481 -0.34745 -0.16034 0.25013 50 2PZ -0.00021 -0.00004 -0.00011 0.00005 0.00016 51 3S 3.38250 -0.07447 -0.00086 -0.61349 -0.29802 52 3PX 1.40628 0.25663 0.67161 -0.37822 -0.32151 53 3PY 0.54763 -0.72713 -1.66895 -0.30554 0.18864 54 3PZ -0.00012 0.00013 -0.00030 0.00027 -0.00001 55 4XX 0.17052 -0.06370 -0.14400 0.15372 0.07640 56 4YY 0.14318 0.05683 0.14374 -0.18266 -0.09028 57 4ZZ -0.20221 0.00440 0.00001 -0.02459 -0.01209 58 4XY 0.01845 0.07125 0.17268 0.18812 0.08969 59 4XZ 0.00016 0.00003 0.00005 -0.00049 -0.00105 60 4YZ 0.00008 -0.00001 -0.00008 -0.00008 0.00389 61 9 B 1S -0.05434 -0.08973 0.00007 0.00399 0.05656 62 2S 0.09115 0.14600 0.00057 0.06665 0.94637 63 2PX -0.09513 0.00252 -0.37095 0.31353 -0.03508 64 2PY -0.16205 -0.28920 0.05253 -0.05101 -0.08860 65 2PZ 0.00010 -0.00005 0.00022 -0.00025 0.00000 66 3S -1.76398 -2.90031 0.00101 0.04934 0.68005 67 3PX -0.54140 0.57763 -1.78138 0.31894 -0.09574 68 3PY 0.87626 1.22934 0.25251 -0.08088 -0.50771 69 3PZ -0.00009 0.00019 0.00062 0.00012 -0.00015 70 4XX -0.09066 -0.10401 -0.05744 0.01938 0.26549 71 4YY -0.07264 -0.16472 0.05746 -0.01708 -0.23356 72 4ZZ 0.10540 0.17336 -0.00005 0.00191 0.02736 73 4XY -0.08566 0.04368 -0.23023 -0.00370 -0.08337 74 4XZ 0.00004 0.00003 -0.00009 0.00041 0.00374 75 4YZ 0.00007 -0.00002 0.00006 0.00094 -0.00081 76 10 N 1S 0.00442 -0.00006 0.00001 -0.00268 -0.00129 77 2S -0.23519 0.00483 0.00025 0.28857 0.14073 78 2PX 0.04694 -0.21890 0.14337 0.13867 0.18396 79 2PY 0.03250 0.54073 -0.35649 0.18817 -0.19770 80 2PZ -0.00029 0.00018 0.00016 -0.00003 -0.00007 81 3S 0.20223 -0.00452 -0.00134 -0.19167 -0.09453 82 3PX -0.17881 0.73844 -0.76520 0.08852 -0.61932 83 3PY -0.11765 -1.82352 1.89920 -0.71651 1.29565 84 3PZ 0.00052 -0.00024 -0.00048 -0.00026 0.00009 85 4XX -0.03798 0.00638 0.04653 0.03494 0.04487 86 4YY -0.01912 -0.00515 -0.04654 0.05815 0.00049 87 4ZZ -0.03301 0.00071 0.00006 -0.00312 -0.00147 88 4XY -0.01081 -0.00661 -0.05592 0.01248 -0.02733 89 4XZ 0.00001 0.00000 0.00004 0.00032 -0.00081 90 4YZ -0.00002 0.00000 -0.00001 0.00022 0.00190 91 11 N 1S -0.00216 -0.00372 0.00000 0.00021 0.00297 92 2S 0.12133 0.20110 0.00010 -0.02229 -0.32039 93 2PX 0.49765 -0.29305 -0.38046 -0.27499 0.05070 94 2PY -0.04260 0.08895 0.05434 0.05505 0.21557 95 2PZ -0.00018 0.00020 -0.00032 0.00005 -0.00004 96 3S -0.10643 -0.17546 -0.00160 0.01392 0.21327 97 3PX -1.67959 0.98588 2.02708 1.57178 -0.14090 98 3PY 0.13322 -0.31706 -0.28726 -0.23860 -0.18751 99 3PZ 0.00016 -0.00027 0.00099 -0.00011 0.00011 100 4XX 0.01042 0.01249 0.01866 0.00623 -0.05332 101 4YY 0.01909 0.03613 -0.01882 -0.01351 -0.05005 102 4ZZ 0.01713 0.02835 0.00008 0.00028 0.00342 103 4XY 0.00973 -0.00112 0.07449 0.03997 -0.00247 104 4XZ -0.00004 -0.00004 -0.00004 0.00005 0.00200 105 4YZ 0.00000 0.00000 0.00007 -0.00023 -0.00022 106 12 N 1S -0.00205 0.00383 0.00001 0.00246 -0.00167 107 2S 0.11311 -0.20597 0.00024 -0.26608 0.17947 108 2PX 0.33592 0.13510 0.23695 0.04732 -0.24094 109 2PY 0.38676 0.25080 0.30201 -0.23670 -0.10650 110 2PZ -0.00020 0.00020 0.00017 -0.00004 0.00004 111 3S -0.10046 0.17794 -0.00152 0.17748 -0.11891 112 3PX -1.13975 -0.44097 -1.26176 0.41652 0.90597 113 3PY -1.29919 -0.85799 -1.61114 0.80885 0.96826 114 3PZ 0.00028 -0.00041 -0.00050 -0.00030 0.00029 115 4XX 0.02194 -0.02403 -0.06526 -0.02307 0.05788 116 4YY 0.00523 -0.02601 0.06520 -0.06269 0.00004 117 4ZZ 0.01604 -0.02894 0.00007 0.00283 -0.00196 118 4XY -0.00481 0.01396 -0.01854 0.00473 0.00895 119 4XZ -0.00002 0.00001 0.00002 -0.00043 -0.00108 120 4YZ -0.00002 0.00001 0.00008 0.00013 -0.00180 61 62 63 64 65 V V V V V Eigenvalues -- 1.10403 1.10580 1.22396 1.23332 1.23336 1 1 H 1S 0.00045 0.00587 0.44277 0.00362 -0.00236 2 2S -0.00038 0.00077 0.14364 0.00140 -0.00079 3 3PX -0.00008 -0.00012 -0.01264 -0.00008 0.00000 4 3PY -0.00011 -0.00073 -0.08901 -0.00069 0.00045 5 3PZ -0.07371 0.00234 0.00000 -0.08483 -0.14296 6 2 H 1S -0.00121 -0.00064 -0.39698 -0.00278 0.00150 7 2S -0.00083 0.00021 -0.21893 -0.00162 0.00067 8 3PX 0.00006 -0.00076 0.00944 -0.00002 0.00000 9 3PY -0.00016 -0.00083 -0.00746 -0.00012 -0.00003 10 3PZ -0.09263 0.00290 -0.00059 0.02821 -0.05029 11 3 H 1S -0.00018 -0.00285 0.44277 0.00299 -0.00241 12 2S -0.00012 -0.00037 0.14310 0.00076 -0.00089 13 3PX 0.00009 -0.00031 0.08339 0.00053 -0.00045 14 3PY 0.00007 -0.00020 0.03354 0.00019 -0.00013 15 3PZ -0.07370 0.00234 -0.00108 0.16623 -0.00195 16 4 H 1S -0.00057 0.00133 -0.39709 -0.00281 0.00272 17 2S -0.00024 -0.00035 -0.21912 -0.00181 0.00163 18 3PX -0.00019 0.00012 0.00172 -0.00002 -0.00005 19 3PY 0.00007 0.00014 0.01195 0.00007 -0.00014 20 3PZ -0.09262 0.00290 0.00016 0.02945 0.04961 21 5 H 1S 0.00139 -0.00308 0.44243 0.00343 -0.00213 22 2S -0.00023 -0.00038 0.14330 0.00127 -0.00077 23 3PX -0.00015 0.00028 -0.07076 -0.00050 0.00038 24 3PY 0.00008 -0.00028 0.05530 0.00044 -0.00023 25 3PZ -0.07369 0.00237 0.00141 -0.08141 0.14498 26 6 H 1S 0.00019 -0.00064 -0.39656 -0.00358 0.00216 27 2S 0.00027 0.00017 -0.21874 -0.00175 0.00133 28 3PX 0.00001 0.00045 -0.01110 -0.00014 0.00002 29 3PY 0.00013 -0.00092 -0.00451 -0.00007 0.00013 30 3PZ -0.09262 0.00291 0.00085 -0.05764 0.00073 31 7 B 1S -0.00009 0.00028 0.03513 0.00025 -0.00022 32 2S -0.00140 0.00463 0.56055 0.00414 -0.00361 33 2PX 0.00030 -0.00188 0.48442 0.00367 -0.00263 34 2PY -0.00037 -0.00165 -0.37909 -0.00280 0.00221 35 2PZ -0.01882 0.00066 0.00154 -0.08538 0.15203 36 3S -0.00106 0.00333 0.13149 0.00014 -0.00059 37 3PX 0.00058 -0.00366 0.57488 0.00519 -0.00241 38 3PY -0.00095 0.00106 -0.45122 -0.00221 0.00277 39 3PZ 0.15316 -0.00464 -0.00236 0.12185 -0.21733 40 4XX 0.00019 -0.00015 0.09892 0.00076 -0.00048 41 4YY -0.00037 0.00018 0.09469 0.00049 -0.00041 42 4ZZ 0.00013 0.00022 -0.13175 -0.00078 0.00053 43 4XY -0.00039 0.00134 -0.01027 0.00000 -0.00006 44 4XZ 0.33090 -0.27342 -0.00477 0.32977 -0.40350 45 4YZ -0.27587 -0.32731 0.00354 -0.09645 0.40691 46 8 B 1S 0.00017 0.00026 0.03513 0.00025 -0.00016 47 2S 0.00262 0.00424 0.56019 0.00427 -0.00261 48 2PX -0.00118 0.00147 -0.57060 -0.00410 0.00286 49 2PY -0.00025 -0.00244 -0.23033 -0.00171 0.00117 50 2PZ -0.01885 0.00071 -0.00163 0.17431 -0.00205 51 3S 0.00159 0.00305 0.13192 0.00000 0.00003 52 3PX -0.00043 0.00403 -0.67803 -0.00394 0.00317 53 3PY 0.00023 -0.00111 -0.27324 -0.00144 0.00223 54 3PZ 0.15316 -0.00465 0.00135 -0.24918 0.00304 55 4XX 0.00035 -0.00074 0.10355 0.00043 -0.00056 56 4YY 0.00057 0.00074 0.09021 0.00045 -0.00035 57 4ZZ -0.00059 0.00023 -0.13189 -0.00043 0.00060 58 4XY 0.00015 -0.00093 0.00727 -0.00014 0.00004 59 4XZ -0.40448 -0.14690 -0.00405 0.60408 -0.06177 60 4YZ -0.14847 0.40048 -0.00121 0.24507 0.13261 61 9 B 1S 0.00006 -0.00054 0.03509 0.00023 -0.00013 62 2S 0.00084 -0.00893 0.55956 0.00378 -0.00224 63 2PX -0.00021 0.00004 0.08601 0.00061 -0.00053 64 2PY 0.00086 0.00084 0.60917 0.00451 -0.00283 65 2PZ -0.01887 0.00064 -0.00021 -0.08896 -0.14992 66 3S 0.00045 -0.00640 0.13227 0.00001 0.00040 67 3PX -0.00077 0.00051 0.10238 0.00199 -0.00090 68 3PY 0.00037 0.00680 0.72476 0.00556 -0.00333 69 3PZ 0.15315 -0.00465 -0.00024 0.12723 0.21428 70 4XX 0.00017 -0.00220 0.08795 0.00063 -0.00028 71 4YY 0.00021 0.00214 0.10573 0.00073 -0.00048 72 4ZZ -0.00023 -0.00043 -0.13181 -0.00090 0.00047 73 4XY 0.00043 0.00067 0.00308 0.00014 0.00015 74 4XZ 0.07348 0.42023 -0.00057 0.17126 0.00480 75 4YZ 0.42464 -0.07309 -0.00016 0.31182 0.56549 76 10 N 1S 0.00001 0.00000 0.02323 0.00008 -0.00011 77 2S -0.00103 -0.00173 -0.19953 -0.00320 0.00118 78 2PX -0.00069 -0.00158 0.05813 0.00055 -0.00044 79 2PY -0.00042 0.00178 0.02371 0.00024 -0.00005 80 2PZ 0.02813 -0.00060 0.00050 -0.03083 0.00029 81 3S 0.00062 0.00161 -0.52799 0.00110 0.00205 82 3PX 0.00068 0.00488 -1.16495 -0.00903 0.00587 83 3PY 0.00189 -0.01139 -0.46991 -0.00366 0.00331 84 3PZ -0.25929 0.00780 0.00089 -0.02211 0.00039 85 4XX -0.00008 -0.00057 -0.08931 -0.00108 0.00060 86 4YY -0.00016 -0.00001 0.02142 -0.00015 -0.00021 87 4ZZ -0.00013 -0.00004 -0.01928 -0.00016 0.00014 88 4XY -0.00002 0.00026 -0.06147 -0.00050 0.00019 89 4XZ 0.20127 -0.08973 -0.00175 0.16358 0.05058 90 4YZ 0.08857 0.20431 -0.00132 0.06419 -0.13141 91 11 N 1S 0.00002 0.00000 0.02317 0.00018 -0.00007 92 2S -0.00036 0.00366 -0.20057 -0.00125 0.00167 93 2PX 0.00018 -0.00035 -0.00863 -0.00003 0.00014 94 2PY -0.00009 -0.00167 -0.06265 -0.00047 0.00082 95 2PZ 0.02823 -0.00047 -0.00015 0.01552 0.02661 96 3S -0.00029 -0.00335 -0.52432 -0.00427 0.00030 97 3PX -0.00226 0.00099 0.17608 0.00158 -0.00152 98 3PY 0.00191 0.00044 1.24468 0.00890 -0.00800 99 3PZ -0.25938 0.00764 0.00074 0.01161 0.01900 100 4XX -0.00004 0.00053 0.03972 0.00036 -0.00015 101 4YY -0.00006 0.00068 -0.10809 -0.00071 0.00078 102 4ZZ -0.00009 0.00008 -0.01933 -0.00018 0.00019 103 4XY -0.00007 0.00009 -0.02463 -0.00018 0.00011 104 4XZ -0.02383 0.22184 0.00100 -0.10736 0.09224 105 4YZ -0.21858 -0.02453 0.00022 0.10583 0.13963 106 12 N 1S 0.00003 0.00000 0.02321 0.00016 -0.00012 107 2S 0.00052 -0.00190 -0.20012 -0.00167 0.00138 108 2PX -0.00076 0.00214 -0.04972 -0.00027 -0.00025 109 2PY 0.00067 0.00126 0.03872 0.00014 0.00013 110 2PZ 0.02812 -0.00056 -0.00080 0.01521 -0.02681 111 3S -0.00141 0.00177 -0.52665 -0.00329 0.00221 112 3PX 0.00281 -0.00851 0.98950 0.00678 -0.00316 113 3PY -0.00355 -0.01011 -0.77538 -0.00512 0.00279 114 3PZ -0.25925 0.00774 0.00052 0.01070 -0.01941 115 4XX 0.00003 -0.00075 -0.05259 -0.00050 0.00027 116 4YY 0.00012 0.00012 -0.01559 -0.00004 0.00018 117 4ZZ -0.00006 -0.00004 -0.01929 -0.00014 0.00003 118 4XY 0.00007 -0.00007 0.08616 0.00059 -0.00036 119 4XZ -0.17737 -0.13215 -0.00105 -0.00797 -0.16321 120 4YZ 0.12999 -0.17982 0.00131 -0.14968 0.04018 66 67 68 69 70 V V V V V Eigenvalues -- 1.29132 1.29136 1.30194 1.31428 1.31432 1 1 H 1S -0.05275 0.00962 -0.13120 0.00009 -0.00073 2 2S 0.31363 -0.05526 -0.05517 -0.00230 0.00118 3 3PX -0.00997 -0.06461 0.00256 -0.00022 0.00032 4 3PY 0.01208 0.00722 0.01889 0.00006 0.00010 5 3PZ -0.00019 0.00014 0.00000 -0.01465 0.00241 6 2 H 1S 0.20843 -0.57410 -0.18957 -0.00216 0.00453 7 2S 0.08700 -0.23810 -0.25572 -0.00062 0.00223 8 3PX -0.03497 0.03975 0.00744 0.00011 -0.00024 9 3PY -0.00999 -0.04475 -0.00593 -0.00018 0.00016 10 3PZ 0.00073 -0.00093 -0.00044 0.07070 -0.18551 11 3 H 1S 0.03438 0.04084 -0.13105 0.00012 -0.00037 12 2S -0.20427 -0.24446 -0.05511 0.00071 0.00140 13 3PX 0.02523 -0.00831 -0.01764 -0.00008 0.00007 14 3PY -0.04431 0.04249 -0.00709 0.00025 -0.00038 15 3PZ 0.00012 0.00021 -0.00005 0.00942 0.01146 16 4 H 1S -0.60123 0.10746 -0.18904 0.00231 -0.00112 17 2S -0.24995 0.04475 -0.25567 0.00085 0.00025 18 3PX 0.00331 -0.03208 0.00134 0.00000 0.00009 19 3PY 0.06184 -0.00653 0.00936 -0.00017 0.00017 20 3PZ -0.00063 0.00079 0.00003 -0.19597 0.03149 21 5 H 1S 0.01781 -0.05015 -0.13124 -0.00043 0.00006 22 2S -0.10983 0.29913 -0.05417 0.00155 -0.00271 23 3PX -0.04107 -0.00595 0.01495 0.00016 0.00000 24 3PY -0.04668 -0.02386 -0.01181 0.00011 -0.00011 25 3PZ 0.00012 -0.00015 0.00007 0.00524 -0.01392 26 6 H 1S 0.39379 0.46781 -0.18781 0.00065 0.00026 27 2S 0.16368 0.19479 -0.25511 0.00051 0.00089 28 3PX 0.04640 0.03697 -0.00869 -0.00003 0.00000 29 3PY -0.00720 0.03660 -0.00346 0.00020 -0.00016 30 3PZ -0.00002 0.00044 0.00060 0.12530 0.15397 31 7 B 1S 0.01066 -0.02929 -0.02536 -0.00011 0.00021 32 2S 0.16574 -0.45567 -0.39580 -0.00164 0.00327 33 2PX -0.08392 -0.17252 -0.22980 0.00012 0.00048 34 2PY -0.20097 0.03805 0.17991 0.00111 -0.00066 35 2PZ 0.00014 -0.00036 -0.00009 0.01273 -0.03356 36 3S -0.17568 0.48909 -1.53016 0.00416 -0.00013 37 3PX -1.00236 0.12329 -0.60138 0.00488 -0.00400 38 3PY -0.95718 -0.72741 0.46905 0.00089 0.00118 39 3PZ 0.00042 -0.00041 -0.00085 0.04096 -0.10718 40 4XX -0.07451 -0.06763 0.02184 0.00014 -0.00023 41 4YY 0.09899 0.00024 -0.05348 -0.00025 0.00020 42 4ZZ -0.03673 0.10121 0.09037 0.00028 -0.00059 43 4XY -0.02853 0.00117 -0.17565 0.00029 0.00033 44 4XZ 0.00065 -0.00055 0.00015 0.35310 0.07621 45 4YZ 0.00076 -0.00028 0.00122 0.41096 0.20226 46 8 B 1S 0.02005 0.02390 -0.02528 0.00001 -0.00001 47 2S 0.31193 0.37167 -0.39439 -0.00009 -0.00052 48 2PX -0.03714 -0.17455 0.27023 -0.00058 0.00073 49 2PY -0.19955 0.08465 0.10901 0.00103 -0.00135 50 2PZ 0.00002 0.00002 0.00005 0.02271 0.02776 51 3S -0.33186 -0.39397 -1.53175 0.00166 0.00689 52 3PX 0.76150 0.06059 0.70861 -0.00409 -0.00080 53 3PY -0.89578 1.03688 0.28652 0.00536 -0.00918 54 3PZ -0.00023 0.00009 0.00097 0.07228 0.08910 55 4XX -0.02347 0.07542 0.09730 0.00052 -0.00106 56 4YY 0.06947 -0.02041 -0.12880 -0.00062 0.00079 57 4ZZ -0.06933 -0.08256 0.09004 0.00009 0.00019 58 4XY 0.06581 -0.04576 0.12541 -0.00070 0.00042 59 4XZ -0.00064 0.00192 -0.00017 -0.20833 0.08661 60 4YZ 0.00306 -0.00297 -0.00099 0.40038 -0.35928 61 9 B 1S -0.03072 0.00546 -0.02533 0.00012 -0.00006 62 2S -0.47786 0.08504 -0.39533 0.00211 -0.00096 63 2PX -0.06198 -0.21390 -0.04130 -0.00072 0.00131 64 2PY -0.16034 0.06057 -0.28891 0.00056 -0.00076 65 2PZ -0.00022 0.00005 -0.00004 -0.03545 0.00578 66 3S 0.50994 -0.08766 -1.53176 -0.00266 0.00740 67 3PX -0.17295 -1.43586 -0.10945 -0.00456 0.00734 68 3PY 0.60069 0.10278 -0.75677 -0.00361 0.00261 69 3PZ -0.00016 0.00052 0.00002 -0.11328 0.01811 70 4XX -0.03098 -0.02133 -0.16652 0.00004 0.00062 71 4YY -0.03976 0.03384 0.13479 0.00006 -0.00083 72 4ZZ 0.10613 -0.01898 0.09033 -0.00044 0.00017 73 4XY -0.02163 -0.10431 0.04999 -0.00034 0.00062 74 4XZ -0.00102 0.00268 0.00188 0.08145 0.56770 75 4YZ 0.00040 -0.00048 -0.00030 -0.08066 -0.06936 76 10 N 1S 0.04635 0.05517 -0.07326 0.00004 0.00002 77 2S 0.65092 0.77436 -0.98772 0.00060 0.00109 78 2PX -0.21140 -0.26140 0.05136 -0.00036 0.00031 79 2PY -0.09944 -0.09311 0.02056 -0.00010 0.00000 80 2PZ -0.00011 0.00022 0.00032 0.08080 0.09938 81 3S -2.32662 -2.76946 3.51961 -0.00169 -0.00149 82 3PX 0.74369 0.57069 0.49650 0.00031 0.00058 83 3PY -0.14369 0.60214 0.20053 0.00309 -0.00256 84 3PZ 0.00027 0.00060 0.00044 0.10590 0.13010 85 4XX 0.16392 0.27629 -0.14994 0.00046 -0.00046 86 4YY 0.14356 0.08938 -0.22494 -0.00034 0.00054 87 4ZZ 0.01244 0.01487 -0.05771 0.00017 0.00032 88 4XY 0.10412 0.02578 0.04153 -0.00033 0.00022 89 4XZ 0.00041 -0.00118 -0.00107 -0.12846 -0.28627 90 4YZ -0.00086 0.00093 -0.00014 -0.23321 0.03233 91 11 N 1S -0.07081 0.01269 -0.07335 0.00038 -0.00010 92 2S -0.99362 0.17836 -0.98905 0.00553 -0.00042 93 2PX -0.05318 -0.00800 -0.00819 0.00002 -0.00015 94 2PY -0.35268 0.06517 -0.05548 0.00109 -0.00119 95 2PZ -0.00057 0.00061 -0.00004 -0.12637 0.02017 96 3S 3.55406 -0.63667 3.52383 -0.01923 0.00398 97 3PX 0.04394 -0.54744 -0.07487 -0.00060 0.00262 98 3PY 0.97480 -0.09668 -0.52742 -0.00172 0.00296 99 3PZ -0.00019 0.00046 0.00016 -0.16565 0.02672 100 4XX -0.13593 0.00315 -0.23755 0.00078 0.00036 101 4YY -0.33355 0.08098 -0.13802 0.00178 -0.00088 102 4ZZ -0.01900 0.00349 -0.05776 0.00002 0.00016 103 4XY -0.04882 -0.07655 0.01647 0.00003 0.00022 104 4XZ 0.00050 -0.00093 -0.00061 -0.07935 -0.20486 105 4YZ -0.00120 0.00154 0.00006 -0.31462 0.08141 106 12 N 1S 0.02453 -0.06754 -0.07346 -0.00028 0.00068 107 2S 0.34442 -0.94791 -0.99048 -0.00371 0.01036 108 2PX 0.08720 -0.27159 -0.04430 -0.00110 0.00149 109 2PY -0.08921 0.20532 0.03477 0.00077 -0.00129 110 2PZ 0.00064 -0.00098 -0.00033 0.04571 -0.11968 111 3S -1.23194 3.39044 3.52965 0.01382 -0.03462 112 3PX -0.57612 0.61773 -0.41990 0.00303 -0.00315 113 3PY -0.18936 -0.71679 0.32776 -0.00134 0.00231 114 3PZ 0.00021 0.00013 -0.00007 0.05975 -0.15680 115 4XX 0.02113 -0.27351 -0.17577 -0.00096 0.00235 116 4YY 0.14150 -0.17447 -0.20037 -0.00082 0.00212 117 4ZZ 0.00664 -0.01803 -0.05777 -0.00002 0.00031 118 4XY -0.06105 0.10712 -0.05791 0.00066 -0.00091 119 4XZ 0.00059 -0.00116 -0.00096 -0.03338 -0.28808 120 4YZ -0.00133 0.00122 0.00031 -0.23133 0.12744 71 72 73 74 75 V V V V V Eigenvalues -- 1.45581 1.45589 1.51665 1.69797 1.78304 1 1 H 1S -0.19121 -0.19218 0.35805 0.00070 -0.23383 2 2S -0.89687 -0.89990 -0.15620 -0.00110 0.20329 3 3PX -0.02293 0.04097 -0.00377 -0.19889 0.04768 4 3PY 0.06857 0.05980 -0.02766 0.02805 0.02348 5 3PZ 0.00014 -0.00022 -0.00001 0.00003 0.00004 6 2 H 1S -0.11261 0.41624 0.07797 0.00055 -0.00971 7 2S -0.11573 0.42749 0.13525 0.00029 -0.02002 8 3PX -0.01565 -0.00684 0.01745 -0.04763 0.03248 9 3PY -0.02137 -0.00368 -0.01352 -0.06108 0.07376 10 3PZ 0.00007 -0.00004 0.00013 -0.00005 -0.00007 11 3 H 1S 0.26251 -0.06934 0.35774 0.00055 0.14926 12 2S 1.22741 -0.32700 -0.15733 -0.00110 -0.13131 13 3PX 0.08655 -0.00535 0.02572 0.07520 -0.06466 14 3PY 0.02227 -0.04966 0.01060 -0.18644 0.21160 15 3PZ 0.00011 -0.00015 -0.00008 -0.00001 0.00004 16 4 H 1S -0.30408 -0.30563 0.07822 0.00049 0.02637 17 2S -0.31208 -0.31400 0.13552 0.00005 0.05394 18 3PX -0.01892 0.01954 0.00301 0.07657 0.02080 19 3PY 0.00501 -0.00046 0.02187 -0.01071 0.05223 20 3PZ 0.00015 -0.00002 0.00004 0.00011 0.00012 21 5 H 1S -0.07070 0.26196 0.35788 0.00069 0.08430 22 2S -0.33047 1.22657 -0.15684 -0.00084 -0.07124 23 3PX -0.00828 -0.07706 -0.02198 0.12362 0.15470 24 3PY -0.04936 0.04512 0.01710 0.15814 0.21524 25 3PZ 0.00014 0.00001 0.00004 -0.00001 -0.00009 26 6 H 1S 0.41705 -0.11068 0.07790 0.00014 -0.01700 27 2S 0.42827 -0.11348 0.13520 0.00003 -0.03412 28 3PX 0.00552 0.00912 -0.02046 -0.02902 0.00794 29 3PY -0.00537 -0.02494 -0.00831 0.07175 0.07336 30 3PZ -0.00014 -0.00003 -0.00004 -0.00005 -0.00004 31 7 B 1S 0.00289 -0.01055 0.03297 0.00006 0.01672 32 2S 0.06445 -0.23744 0.07745 -0.00046 -0.02044 33 2PX 0.13315 0.31437 0.11453 0.00695 -0.13101 34 2PY 0.31452 -0.13249 -0.09018 0.00875 -0.14070 35 2PZ -0.00009 0.00007 0.00007 -0.00001 0.00003 36 3S -0.54857 2.03455 -0.31580 -0.00007 -0.30339 37 3PX -0.44487 2.26096 -0.12545 0.07814 -0.26574 38 3PY 0.66423 -1.68314 0.09768 0.10104 -0.08695 39 3PZ -0.00064 0.00035 -0.00007 -0.00008 0.00013 40 4XX 0.20193 0.12773 -0.24937 -0.38845 -0.53206 41 4YY -0.25203 0.05592 -0.24292 0.38786 0.35539 42 4ZZ 0.02253 -0.08233 0.53485 0.00073 0.19233 43 4XY 0.03303 0.12850 0.01618 -0.11080 -0.14943 44 4XZ -0.00069 -0.00030 -0.00022 -0.00004 0.00002 45 4YZ 0.00001 -0.00005 0.00020 -0.00005 -0.00017 46 8 B 1S -0.01060 0.00277 0.03298 0.00003 0.02974 47 2S -0.23840 0.06268 0.07772 -0.00066 -0.03230 48 2PX -0.33837 -0.04235 -0.13528 0.00427 0.08490 49 2PY -0.04208 0.33892 -0.05437 -0.01025 -0.13768 50 2PZ -0.00025 0.00011 -0.00003 -0.00001 0.00006 51 3S 2.03562 -0.54194 -0.31640 0.00120 -0.54137 52 3PX -2.64019 0.60299 0.14840 0.04827 0.33681 53 3PY -0.99264 0.51171 0.05995 -0.11757 -0.07384 54 3PZ -0.00112 0.00077 0.00025 -0.00007 0.00006 55 4XX 0.06205 0.15239 -0.25683 0.27721 -0.39874 56 4YY 0.12172 -0.20114 -0.23547 -0.27731 0.08572 57 4ZZ -0.08222 0.02219 0.53486 0.00006 0.34114 58 4XY -0.12987 -0.16827 -0.01090 -0.33351 0.34715 59 4XZ 0.00041 -0.00031 -0.00052 0.00003 -0.00024 60 4YZ 0.00005 -0.00090 -0.00023 -0.00009 0.00023 61 9 B 1S 0.00773 0.00781 0.03297 0.00009 -0.04647 62 2S 0.17381 0.17512 0.07746 -0.00044 0.05342 63 2PX 0.20602 -0.27227 0.02070 -0.01125 -0.02542 64 2PY -0.27203 -0.20539 0.14467 0.00153 0.04799 65 2PZ -0.00003 0.00013 0.00003 0.00003 -0.00006 66 3S -1.48687 -1.49189 -0.31422 -0.00064 0.84443 67 3PX -0.10772 -0.46953 -0.02172 -0.12644 0.02400 68 3PY -2.06499 -2.02115 -0.15582 0.01648 0.44225 69 3PZ -0.00047 0.00091 0.00008 0.00015 -0.00010 70 4XX -0.09054 -0.18359 -0.23234 0.11066 0.27441 71 4YY -0.04387 0.04854 -0.25978 -0.11153 0.21556 72 4ZZ 0.06044 0.06051 0.53472 0.00098 -0.53372 73 4XY 0.20833 -0.16096 -0.00499 0.44369 -0.10159 74 4XZ -0.00034 0.00067 0.00005 -0.00001 -0.00057 75 4YZ -0.00048 0.00091 0.00008 -0.00001 -0.00004 76 10 N 1S -0.05418 0.01440 0.00299 0.00001 0.01739 77 2S -0.85404 0.22706 0.17361 0.00043 -0.32779 78 2PX -0.34729 0.19295 0.06543 0.17688 -0.21305 79 2PY -0.21215 -0.19364 0.02694 -0.43816 -0.12589 80 2PZ -0.00012 0.00004 -0.00008 0.00004 0.00006 81 3S 3.13659 -0.83353 0.02997 0.00067 -0.23752 82 3PX 2.15420 -0.61190 0.14633 -0.22922 -0.07954 83 3PY 0.89605 -0.13948 0.05798 0.56960 0.27082 84 3PZ -0.00012 -0.00009 -0.00006 -0.00005 -0.00008 85 4XX -0.08817 0.04183 -0.07083 -0.05978 -0.02011 86 4YY -0.24990 0.04798 -0.02809 0.05964 0.01922 87 4ZZ 0.06568 -0.01736 0.27228 0.00050 -0.12510 88 4XY 0.07916 -0.04324 -0.02389 0.07153 0.07304 89 4XZ 0.00010 0.00002 0.00006 0.00002 -0.00005 90 4YZ 0.00021 0.00016 0.00005 0.00008 -0.00004 91 11 N 1S 0.03959 0.03978 0.00292 0.00006 -0.02732 92 2S 0.62409 0.62665 0.17279 -0.00001 0.51478 93 2PX -0.22382 0.14093 -0.00928 -0.46796 -0.06086 94 2PY -0.26426 -0.31725 -0.06984 0.06645 -0.37933 95 2PZ -0.00005 0.00001 0.00006 -0.00009 0.00007 96 3S -2.29079 -2.30167 0.03304 -0.00019 0.37041 97 3PX 0.31102 0.16888 -0.02339 0.60736 0.06292 98 3PY 1.67533 1.70397 -0.15776 -0.08709 0.03549 99 3PZ 0.00064 0.00022 -0.00018 0.00011 -0.00018 100 4XX 0.20280 0.19357 -0.02112 -0.02381 0.04236 101 4YY 0.04417 0.05451 -0.07813 0.02376 -0.04046 102 4ZZ -0.04772 -0.04808 0.27236 0.00029 0.19589 103 4XY -0.00464 -0.04505 -0.00933 -0.09555 -0.02813 104 4XZ 0.00032 0.00006 -0.00004 0.00000 0.00001 105 4YZ 0.00027 0.00000 -0.00001 0.00009 0.00008 106 12 N 1S 0.01464 -0.05412 0.00299 0.00001 0.00991 107 2S 0.23079 -0.85318 0.17331 0.00019 -0.18729 108 2PX -0.24052 0.27378 -0.05579 0.29127 0.08318 109 2PY -0.13114 -0.30053 0.04319 0.37206 -0.11999 110 2PZ -0.00007 0.00013 0.00019 0.00005 -0.00006 111 3S -0.84758 3.13360 0.03075 0.00089 -0.13312 112 3PX 0.55716 -1.81736 -0.12373 -0.37992 0.19547 113 3PY -0.31077 1.45774 0.09816 -0.48279 0.27502 114 3PZ 0.00043 -0.00090 -0.00028 -0.00006 0.00024 115 4XX 0.06289 -0.13702 -0.05678 0.08354 -0.06537 116 4YY 0.02836 -0.20067 -0.04224 -0.08368 0.06434 117 4ZZ -0.01758 0.06561 0.27231 0.00046 -0.07096 118 4XY 0.03893 -0.11665 0.03328 0.02399 -0.03861 119 4XZ 0.00023 -0.00024 0.00004 0.00002 -0.00022 120 4YZ 0.00003 0.00008 -0.00005 0.00010 -0.00002 76 77 78 79 80 V V V V V Eigenvalues -- 1.78313 1.88301 1.88310 1.88337 1.88340 1 1 H 1S 0.03741 0.03062 -0.38936 -0.03741 0.03839 2 2S -0.03362 -0.11485 1.48313 0.14411 -0.14464 3 3PX 0.27676 -0.21733 -0.00300 -0.01633 0.01141 4 3PY -0.04401 0.02495 0.07413 0.00939 -0.00890 5 3PZ -0.00013 0.01271 0.01811 -0.17360 0.00031 6 2 H 1S 0.02504 0.07253 -0.03503 0.00343 0.00179 7 2S 0.05093 -0.19547 0.09577 -0.00434 0.00067 8 3PX 0.05909 0.00277 0.02923 0.00355 -0.00283 9 3PY -0.00829 0.02224 0.02773 0.00452 -0.00402 10 3PZ 0.00015 0.00276 0.01143 0.18072 0.30550 11 3 H 1S 0.18388 0.32358 0.21657 0.04652 -0.03783 12 2S -0.15932 -1.23349 -0.82381 -0.17631 0.14415 13 3PX 0.08852 0.01027 0.10557 0.01173 -0.01096 14 3PY -0.15669 0.13680 -0.15330 -0.00580 0.00834 15 3PZ -0.00004 -0.01387 -0.02371 0.08441 -0.15097 16 4 H 1S -0.00411 -0.00713 0.07961 0.00651 -0.00840 17 2S -0.00819 0.01634 -0.21480 -0.02111 0.02063 18 3PX 0.08060 0.04437 0.00109 0.00309 -0.00269 19 3PY -0.02008 -0.00572 -0.01314 -0.00186 0.00150 20 3PZ -0.00001 0.02559 0.03675 -0.35243 0.00052 21 5 H 1S -0.22115 -0.35460 0.17298 -0.00917 0.00036 22 2S 0.19311 1.34930 -0.66004 0.03236 -0.00336 23 3PX 0.08507 -0.00644 -0.14564 -0.01537 0.01493 24 3PY 0.06276 -0.11610 -0.13355 -0.02242 0.01925 25 3PZ 0.00004 0.00139 0.00565 0.08931 0.15041 26 6 H 1S -0.02105 -0.06594 -0.04411 -0.00999 0.00807 27 2S -0.04274 0.17901 0.11929 0.02546 -0.02102 28 3PX 0.05960 -0.00060 -0.02033 -0.00216 0.00186 29 3PY -0.03276 -0.02746 0.03167 0.00163 -0.00148 30 3PZ -0.00002 -0.02839 -0.04819 0.17138 -0.30588 31 7 B 1S -0.04397 -0.09712 0.04751 -0.00200 0.00037 32 2S 0.04976 -0.54367 0.26637 -0.01184 0.00134 33 2PX -0.01302 -0.15533 0.17179 0.00605 -0.00938 34 2PY -0.08358 0.20009 0.02460 0.01765 -0.01243 35 2PZ 0.00001 -0.00146 -0.00610 -0.09521 -0.16061 36 3S 0.79902 1.48456 -0.72747 0.03153 -0.00509 37 3PX 0.27428 1.90793 -0.59764 0.07867 -0.03937 38 3PY -0.32887 -1.22060 1.02738 0.01615 -0.03974 39 3PZ 0.00004 -0.00184 -0.00979 -0.15194 -0.25619 40 4XX 0.04706 0.44546 0.21986 0.05538 -0.04485 41 4YY 0.41625 0.10254 -0.48778 -0.04396 0.04295 42 4ZZ -0.50476 -0.69185 0.33830 -0.01424 0.00266 43 4XY 0.00636 0.05467 0.09796 0.01228 -0.01376 44 4XZ -0.00016 0.02406 0.03217 -0.39205 -0.08573 45 4YZ -0.00037 0.03470 0.05949 -0.21494 0.37288 46 8 B 1S 0.03654 0.08891 0.05934 0.01261 -0.01058 47 2S -0.04228 0.49897 0.33152 0.07089 -0.05940 48 2PX -0.01600 -0.17948 -0.18271 -0.03243 0.02717 49 2PY 0.13281 -0.15678 0.05268 -0.00566 0.00312 50 2PZ 0.00011 0.01487 0.02540 -0.09014 0.16104 51 3S -0.66300 -1.35919 -0.90590 -0.19275 0.16073 52 3PX 0.26227 2.01736 1.12324 0.26502 -0.21393 53 3PY 0.27443 0.51159 0.89493 0.12907 -0.11623 54 3PZ 0.00026 0.02435 0.04075 -0.14375 0.25683 55 4XX 0.05272 -0.40616 0.06972 -0.02283 0.01397 56 4YY -0.43788 -0.09519 -0.40437 -0.04836 0.04585 57 4ZZ 0.41945 0.63299 0.42265 0.08982 -0.07544 58 4XY -0.22576 0.19539 -0.27963 -0.01520 0.01744 59 4XZ -0.00012 -0.03254 -0.05111 0.31124 -0.18714 60 4YZ -0.00068 0.00616 0.00067 -0.32591 -0.33311 61 9 B 1S 0.00749 0.00824 -0.10687 -0.01060 0.01004 62 2S -0.00719 0.04579 -0.59885 -0.05903 0.05662 63 2PX -0.20170 0.14223 -0.02963 0.00714 -0.00458 64 2PY 0.02212 0.00092 -0.26876 -0.02739 0.02729 65 2PZ 0.00007 -0.01363 -0.01934 0.18530 -0.00026 66 3S -0.13593 -0.12550 1.63306 0.16110 -0.15453 67 3PX -0.25398 0.46254 0.37784 0.07402 -0.06103 68 3PY -0.03729 -0.25860 2.45023 0.23410 -0.23333 69 3PZ 0.00027 -0.02143 -0.03086 0.29555 -0.00045 70 4XX -0.18293 0.08998 0.31401 0.04047 -0.03379 71 4YY 0.10456 -0.13659 0.28867 0.01926 -0.02276 72 4ZZ 0.08552 0.05875 -0.76089 -0.07554 0.07138 73 4XY -0.53935 0.45264 0.02590 0.03556 -0.02650 74 4XZ 0.00027 0.02059 0.04093 0.05561 0.47509 75 4YZ 0.00026 -0.02824 -0.04197 0.33856 -0.06772 76 10 N 1S 0.02149 -0.00375 -0.00249 -0.00056 0.00044 77 2S -0.40527 0.18427 0.12164 0.02601 -0.02209 78 2PX -0.29122 0.14153 -0.08998 0.00079 0.00096 79 2PY -0.08584 -0.19109 0.32834 0.02131 -0.02173 80 2PZ 0.00014 -0.00212 -0.00365 0.01266 -0.02259 81 3S -0.29134 -0.55423 -0.36957 -0.07799 0.06663 82 3PX 0.11625 -0.08547 -0.10647 -0.01805 0.01614 83 3PY -0.19831 -0.10205 0.05588 -0.00223 -0.00009 84 3PZ -0.00004 0.04759 0.08080 -0.28734 0.51316 85 4XX 0.05877 0.10467 0.08727 0.01687 -0.01406 86 4YY -0.06041 0.05571 0.01966 0.00600 -0.00476 87 4ZZ -0.15407 -0.10783 -0.07239 -0.01550 0.01264 88 4XY -0.01051 0.04594 0.00994 0.00451 -0.00334 89 4XZ -0.00001 0.04127 0.06792 -0.30549 0.36426 90 4YZ 0.00002 0.00689 0.01694 0.09865 0.27379 91 11 N 1S 0.00432 -0.00033 0.00449 0.00041 -0.00047 92 2S -0.08126 0.01590 -0.22076 -0.02176 0.02056 93 2PX -0.03754 0.40232 0.03529 0.03188 -0.02509 94 2PY 0.06673 -0.06201 0.06732 0.00214 -0.00364 95 2PZ 0.00006 0.00203 0.00271 -0.02617 0.00001 96 3S -0.05972 -0.05260 0.66672 0.06644 -0.06081 97 3PX 0.35182 0.11127 -0.01318 0.00717 -0.00403 98 3PY -0.05707 -0.00303 -0.14143 -0.01313 0.01477 99 3PZ 0.00015 -0.04291 -0.06155 0.59108 -0.00109 100 4XX -0.02797 0.00877 -0.04371 -0.00431 0.00368 101 4YY 0.02793 0.00615 -0.14905 -0.01424 0.01494 102 4ZZ -0.03115 -0.01061 0.12993 0.01236 -0.01270 103 4XY -0.08105 0.02457 -0.01596 0.00042 0.00038 104 4XZ -0.00010 -0.00676 -0.01572 -0.07439 -0.23352 105 4YZ -0.00014 0.03813 0.05556 -0.50156 0.03404 106 12 N 1S -0.02579 0.00407 -0.00200 0.00014 0.00003 107 2S 0.48689 -0.19992 0.09889 -0.00421 0.00013 108 2PX -0.29646 0.16036 0.19884 0.03312 -0.02709 109 2PY 0.21039 0.09981 0.30625 0.03894 -0.03579 110 2PZ 0.00024 0.00015 0.00095 0.01333 0.02261 111 3S 0.35027 0.60566 -0.29576 0.01154 -0.00235 112 3PX 0.11226 -0.07171 0.11007 0.00396 -0.01005 113 3PY 0.07609 0.11684 0.03933 0.01396 -0.00762 114 3PZ -0.00037 -0.00449 -0.01921 -0.30334 -0.51248 115 4XX -0.03621 -0.09072 0.06666 -0.00005 -0.00246 116 4YY 0.03794 -0.08448 0.01913 -0.00424 0.00254 117 4ZZ 0.18537 0.11830 -0.05747 0.00311 0.00001 118 4XY 0.04180 0.05826 -0.02181 0.00288 0.00022 119 4XZ 0.00010 -0.01000 -0.00730 0.32958 0.27324 120 4YZ -0.00014 -0.01892 -0.03606 -0.00118 -0.36391 81 82 83 84 85 V V V V V Eigenvalues -- 1.94703 1.94932 1.94934 2.01129 2.18251 1 1 H 1S 0.00044 -0.00468 -0.47503 0.25327 0.00000 2 2S -0.00034 0.01184 1.27845 -1.07736 0.00074 3 3PX 0.00027 -0.00029 0.01193 -0.00907 -0.00011 4 3PY -0.00010 0.00094 0.08742 -0.06577 0.00005 5 3PZ 0.19784 0.01169 -0.00011 0.00055 0.00235 6 2 H 1S -0.03319 0.57332 -0.33823 0.45730 -0.00019 7 2S -0.00003 -0.00029 0.00004 0.06554 -0.00004 8 3PX -0.00435 0.07922 -0.11923 0.12218 0.00010 9 3PY 0.00731 -0.12743 -0.01732 -0.09553 0.00028 10 3PZ -0.31964 -0.01915 0.00055 -0.00109 -0.01492 11 3 H 1S -0.02455 0.41328 0.23408 0.25244 -0.00020 12 2S 0.06672 -1.11235 -0.63136 -1.07503 0.00073 13 3PX -0.00426 0.07098 0.04040 0.06124 -0.00004 14 3PY -0.00187 0.02926 0.01615 0.02521 -0.00012 15 3PZ 0.19774 0.01139 0.00016 0.00080 0.00393 16 4 H 1S -0.00251 0.00629 0.66700 0.45633 -0.00025 17 2S -0.00019 0.00016 -0.00022 0.06586 0.00006 18 3PX 0.00566 -0.10006 0.02414 0.02188 0.00070 19 3PY -0.00133 0.01578 0.16226 0.15331 -0.00019 20 3PZ -0.31964 -0.01744 -0.00120 -0.00073 0.00597 21 5 H 1S 0.02232 -0.40838 0.24161 0.25249 -0.00010 22 2S -0.05910 1.09964 -0.64982 -1.07455 0.00035 23 3PX -0.00319 0.05974 -0.03583 -0.05240 0.00003 24 3PY 0.00269 -0.04678 0.02704 0.04058 -0.00005 25 3PZ 0.19784 0.01076 0.00088 0.00032 -0.00617 26 6 H 1S 0.03236 -0.57936 -0.32747 0.45749 -0.00019 27 2S -0.00039 0.00005 0.00048 0.06584 0.00000 28 3PX -0.00629 0.11350 0.10759 -0.14390 -0.00019 29 3PY -0.00546 0.09928 -0.05182 -0.05791 0.00084 30 3PZ -0.31984 -0.01812 -0.00084 -0.00032 0.00906 31 7 B 1S -0.00109 0.02188 -0.01313 -0.04777 0.00005 32 2S 0.00162 0.00822 -0.00698 -0.88453 0.00080 33 2PX 0.01264 -0.21516 -0.07086 -0.14001 -0.00049 34 2PY 0.00051 -0.00979 -0.24653 0.10997 -0.00089 35 2PZ -0.21046 -0.01150 -0.00076 -0.00029 0.21224 36 3S -0.01141 0.19491 -0.11424 0.18060 -0.00061 37 3PX -0.06668 1.22113 -0.35881 -1.00559 -0.00056 38 3PY 0.03252 -0.62974 0.83458 0.78612 -0.00100 39 3PZ -0.32790 -0.01757 -0.00140 -0.00072 0.00348 40 4XX -0.00269 0.04645 -0.07099 0.03162 -0.00039 41 4YY 0.00725 -0.13605 0.12473 0.18153 -0.00002 42 4ZZ -0.00843 0.15438 -0.09200 -0.07229 0.00032 43 4XY 0.02826 -0.52188 0.29648 0.35085 -0.00033 44 4XZ -0.23935 -0.01234 -0.00113 -0.00029 0.18685 45 4YZ 0.18752 0.01072 0.00066 0.00018 -0.02744 46 8 B 1S 0.00138 -0.02218 -0.01238 -0.04765 0.00003 47 2S 0.00192 -0.00917 -0.00441 -0.88380 0.00152 48 2PX 0.01151 -0.20370 0.00311 0.16515 -0.00046 49 2PY -0.00312 0.06366 -0.25826 0.06637 0.00005 50 2PZ -0.21030 -0.01210 -0.00028 -0.00064 -0.13462 51 3S 0.01100 -0.19654 -0.11230 0.18018 0.00136 52 3PX -0.08080 1.35887 0.55462 1.18495 -0.00134 53 3PY -0.01791 0.27950 0.69834 0.47670 -0.00005 54 3PZ -0.32772 -0.01814 -0.00003 -0.00036 -0.00205 55 4XX 0.01630 -0.27752 -0.18851 -0.11938 -0.00017 56 4YY -0.02212 0.36831 0.23925 0.33194 -0.00004 57 4ZZ 0.00951 -0.15618 -0.08744 -0.07169 -0.00017 58 4XY 0.02283 -0.38865 -0.18236 -0.24979 0.00013 59 4XZ 0.28183 0.01542 0.00063 0.00072 0.27135 60 4YZ 0.11354 0.00773 -0.00094 0.00031 -0.39492 61 9 B 1S 0.00007 0.00029 0.02539 -0.04772 -0.00001 62 2S 0.00176 0.00044 0.00886 -0.88387 0.00034 63 2PX 0.01535 -0.27316 -0.02384 -0.02488 0.00054 64 2PY -0.00146 0.03682 -0.18886 -0.17585 0.00024 65 2PZ -0.21049 -0.01222 0.00006 -0.00045 -0.07751 66 3S -0.00102 0.00212 0.22638 0.18025 -0.00003 67 3PX -0.02887 0.50235 0.21542 -0.17928 0.00074 68 3PY 0.00354 -0.05668 1.55397 -1.26727 0.00104 69 3PZ -0.32785 -0.01904 -0.00004 -0.00058 -0.00142 70 4XX 0.00074 -0.01649 -0.56615 0.40775 0.00049 71 4YY -0.00110 0.01533 0.46225 -0.19480 0.00000 72 4ZZ 0.00005 0.00187 0.17933 -0.07220 -0.00047 73 4XY 0.00211 -0.04171 0.17264 -0.10066 0.00004 74 4XZ -0.04249 -0.00306 0.00149 -0.00013 0.54710 75 4YZ -0.30104 -0.01741 -0.00008 -0.00053 -0.13792 76 10 N 1S -0.00001 0.00082 0.00045 -0.01394 0.00004 77 2S -0.00444 0.10143 0.05720 -0.47387 0.00027 78 2PX -0.00833 0.15297 0.23735 -0.24125 -0.00008 79 2PY -0.01344 0.24756 -0.23484 -0.09678 0.00030 80 2PZ -0.08752 -0.00499 -0.00010 -0.00006 0.03692 81 3S 0.00581 -0.16755 -0.09407 1.41815 -0.00153 82 3PX 0.05495 -1.01223 -0.62675 1.31032 -0.00001 83 3PY 0.02596 -0.47599 -0.13093 0.52754 -0.00202 84 3PZ 0.59210 0.03349 0.00155 0.00066 0.10086 85 4XX -0.01492 0.26599 0.14746 -0.18471 0.00045 86 4YY 0.00384 -0.06460 -0.03334 0.05053 -0.00063 87 4ZZ 0.01019 -0.18372 -0.10406 0.10100 0.00025 88 4XY -0.01020 0.18049 0.10588 -0.13059 -0.00008 89 4XZ 0.33098 0.01878 0.00077 0.00049 0.33491 90 4YZ 0.13336 0.00707 0.00084 -0.00015 -0.56655 91 11 N 1S 0.00002 0.00001 -0.00097 -0.01395 0.00001 92 2S 0.00128 -0.00068 -0.11705 -0.47355 0.00033 93 2PX 0.01957 -0.34704 0.04205 0.03704 -0.00006 94 2PY -0.00394 0.05162 0.26662 0.25676 -0.00016 95 2PZ -0.08755 -0.00504 -0.00015 -0.00015 0.02098 96 3S -0.00328 0.00148 0.19449 1.41831 -0.00076 97 3PX -0.00672 0.12583 -0.18255 -0.19830 -0.00196 98 3PY 0.00682 -0.03030 -1.27277 -1.39628 0.00108 99 3PZ 0.59174 0.03221 0.00177 0.00111 0.05706 100 4XX -0.00047 0.00031 0.13585 0.08952 -0.00021 101 4YY 0.00132 -0.00224 -0.36778 -0.22325 0.00003 102 4ZZ -0.00073 0.00199 0.21161 0.10066 0.00020 103 4XY 0.00064 -0.00504 -0.08382 -0.05225 0.00042 104 4XZ -0.05009 -0.00225 -0.00061 0.00051 0.76454 105 4YZ -0.35306 -0.01899 -0.00170 -0.00108 -0.16551 106 12 N 1S 0.00004 -0.00083 0.00046 -0.01395 0.00006 107 2S 0.00643 -0.10073 0.05836 -0.47375 0.00065 108 2PX -0.00404 0.07234 -0.29408 0.20454 0.00004 109 2PY 0.01664 -0.28397 -0.15392 -0.16013 0.00022 110 2PZ -0.08750 -0.00502 -0.00014 -0.00024 -0.05798 111 3S -0.01139 0.16654 -0.09587 1.41846 -0.00277 112 3PX 0.04818 -0.82929 0.58112 -1.11146 0.00105 113 3PY -0.04293 0.73336 -0.31438 0.87066 -0.00083 114 3PZ 0.59182 0.03469 -0.00062 0.00153 -0.15800 115 4XX 0.00900 -0.15570 0.08739 -0.10626 -0.00001 116 4YY 0.00235 -0.04383 0.02997 -0.02803 -0.00005 117 4ZZ -0.01029 0.18194 -0.10728 0.10113 0.00017 118 4XY -0.01478 0.25178 -0.14986 0.18289 -0.00026 119 4XZ -0.28081 -0.01724 0.00111 -0.00097 0.20210 120 4YZ 0.21972 0.01345 -0.00041 0.00120 0.00581 86 87 88 89 90 V V V V V Eigenvalues -- 2.18270 2.28916 2.28923 2.29464 2.34590 1 1 H 1S 0.00010 0.21526 0.21091 0.00104 -0.00054 2 2S 0.00008 -0.50110 -0.49060 -0.00244 0.00133 3 3PX 0.00001 -0.18730 0.15537 -0.03025 0.00070 4 3PY -0.00001 -0.10269 -0.14862 0.00358 0.00040 5 3PZ -0.00590 0.00051 -0.00083 0.00004 0.46549 6 2 H 1S -0.00011 0.06751 -0.26192 0.00137 0.00004 7 2S 0.00004 -0.08250 0.32024 -0.00183 -0.00074 8 3PX 0.00140 0.34298 -0.10569 0.33689 -0.00034 9 3PY 0.00182 0.34030 0.24316 0.42811 -0.00067 10 3PZ 0.00186 0.00037 -0.00092 -0.00005 0.38645 11 3 H 1S -0.00026 -0.29027 0.08099 -0.00238 -0.00054 12 2S 0.00032 0.67531 -0.18892 0.00534 0.00193 13 3PX -0.00011 -0.13553 0.13283 0.00924 -0.00050 14 3PY 0.00008 -0.12542 -0.20083 -0.02665 -0.00054 15 3PZ 0.00514 0.00031 -0.00055 -0.00001 0.46604 16 4 H 1S -0.00014 0.19321 0.18941 0.00077 0.00016 17 2S 0.00003 -0.23612 -0.23152 -0.00103 -0.00055 18 3PX 0.00011 0.37438 -0.33137 -0.53212 -0.00136 19 3PY -0.00002 0.12050 0.21741 0.07620 0.00052 20 3PZ -0.01366 0.00051 0.00009 0.00010 0.38655 21 5 H 1S 0.00004 0.07481 -0.29180 0.00171 -0.00055 22 2S 0.00031 -0.17337 0.67901 -0.00401 0.00087 23 3PX -0.00018 -0.18138 0.09920 0.01568 0.00051 24 3PY -0.00023 -0.15967 -0.15479 0.02184 0.00003 25 3PZ 0.00077 0.00051 0.00005 -0.00001 0.46607 26 6 H 1S -0.00001 -0.26083 0.07265 -0.00238 0.00028 27 2S -0.00005 0.31839 -0.08875 0.00297 -0.00032 28 3PX 0.00038 0.16347 -0.23899 0.20443 -0.00073 29 3PY -0.00069 0.21486 0.42039 -0.50187 0.00044 30 3PZ 0.01177 0.00015 -0.00022 -0.00004 0.38608 31 7 B 1S -0.00001 0.01127 -0.04385 0.00029 -0.00003 32 2S -0.00010 -0.06874 0.26573 -0.00163 0.00305 33 2PX 0.00046 -0.09247 0.00001 0.42812 0.00144 34 2PY 0.00040 -0.10719 -0.04172 0.54750 0.00012 35 2PZ -0.03308 -0.00019 -0.00003 0.00015 -0.07969 36 3S -0.00024 -0.21182 0.82214 -0.00429 0.00230 37 3PX 0.00090 0.02453 0.78425 0.45994 0.00108 38 3PY 0.00039 0.41454 -0.49734 0.59625 -0.00044 39 3PZ -0.00039 -0.00015 0.00027 -0.00019 0.01082 40 4XX 0.00010 -0.01823 -0.03738 0.14064 0.00027 41 4YY 0.00026 0.07250 -0.17463 -0.13939 -0.00071 42 4ZZ -0.00027 0.07290 -0.28288 0.00175 -0.00107 43 4XY 0.00016 0.08123 -0.34913 0.04224 -0.00015 44 4XZ 0.34596 -0.00051 0.00012 -0.00068 0.15882 45 4YZ 0.48366 -0.00071 0.00000 -0.00107 -0.12411 46 8 B 1S 0.00005 -0.04363 0.01219 -0.00024 -0.00002 47 2S 0.00179 0.26451 -0.07340 0.00267 0.00149 48 2PX 0.00024 -0.01177 0.05786 0.25991 -0.00073 49 2PY -0.00137 -0.03918 -0.12501 -0.64544 -0.00123 50 2PZ -0.16737 0.00016 0.00011 0.00013 -0.07967 51 3S 0.00209 0.81702 -0.22771 0.00655 0.00015 52 3PX -0.00005 -0.89039 0.11032 0.27404 -0.00200 53 3PY -0.00193 -0.24854 0.41403 -0.69913 -0.00109 54 3PZ -0.00282 -0.00042 0.00019 -0.00017 0.01087 55 4XX -0.00030 0.11251 -0.05081 -0.09957 0.00040 56 4YY -0.00036 -0.32340 0.10994 0.09746 0.00008 57 4ZZ 0.00014 -0.28143 0.07840 -0.00197 -0.00094 58 4XY 0.00029 0.25178 -0.04714 0.12278 0.00081 59 4XZ -0.02133 -0.00004 -0.00004 0.00007 -0.18694 60 4YZ 0.39888 -0.00018 0.00034 -0.00046 -0.07545 61 9 B 1S -0.00001 0.03237 0.03169 0.00019 -0.00002 62 2S -0.00063 -0.19504 -0.19260 -0.00124 0.00230 63 2PX -0.00195 -0.09476 0.09434 -0.68987 0.00199 64 2PY 0.00022 -0.00519 -0.03218 0.09731 0.00082 65 2PZ 0.20037 -0.00027 0.00019 -0.00029 -0.07959 66 3S -0.00155 -0.60508 -0.59408 -0.00281 0.00124 67 3PX -0.00230 0.15884 -0.34929 -0.74031 0.00081 68 3PY 0.00010 -0.71086 -0.62476 0.10144 0.00152 69 3PZ 0.00314 -0.00008 0.00014 0.00035 0.01090 70 4XX 0.00004 0.29328 0.29693 -0.03882 -0.00015 71 4YY 0.00022 -0.13665 -0.14364 0.03956 0.00015 72 4ZZ 0.00000 0.20832 0.20454 0.00121 -0.00097 73 4XY -0.00049 -0.09287 -0.05099 -0.16107 0.00105 74 4XZ 0.23570 -0.00063 -0.00015 0.00043 0.02808 75 4YZ 0.12303 0.00008 -0.00015 -0.00029 0.19938 76 10 N 1S 0.00004 0.00013 -0.00004 -0.00003 0.00002 77 2S 0.00003 -0.49720 0.13874 -0.00477 0.00078 78 2PX -0.00008 -0.00928 -0.04693 0.01689 -0.00013 79 2PY -0.00010 0.03389 0.11379 -0.04178 -0.00005 80 2PZ 0.04564 -0.00005 -0.00001 -0.00002 -0.01404 81 3S -0.00115 1.12543 -0.31385 0.01100 -0.00197 82 3PX -0.00106 0.34220 0.05018 -0.54740 -0.00029 83 3PY 0.00219 0.01740 -0.36684 1.36794 -0.00142 84 3PZ 0.12437 -0.00038 0.00001 -0.00033 -0.10772 85 4XX -0.00024 0.27650 -0.10135 -0.16135 -0.00023 86 4YY 0.00015 -0.23128 0.08878 0.16201 0.00034 87 4ZZ 0.00015 -0.07994 0.02231 -0.00109 0.00020 88 4XY 0.00065 0.29388 -0.05267 0.19935 -0.00053 89 4XZ -0.08260 -0.00011 -0.00016 0.00060 0.17262 90 4YZ 0.53286 -0.00028 0.00015 -0.00205 0.06975 91 11 N 1S 0.00001 -0.00011 -0.00008 -0.00003 0.00011 92 2S 0.00034 0.36884 0.36140 0.00122 0.00104 93 2PX 0.00027 0.08916 -0.09014 -0.04341 0.00003 94 2PY -0.00018 -0.00975 0.01590 0.00625 0.00026 95 2PZ -0.05476 0.00007 -0.00001 0.00005 -0.01405 96 3S -0.00079 -0.83497 -0.81838 -0.00302 -0.00442 97 3PX 0.00098 -0.23952 0.30428 1.45612 0.00283 98 3PY 0.00057 0.27722 0.19527 -0.20563 0.00184 99 3PZ -0.14949 0.00017 -0.00016 0.00069 -0.10782 100 4XX -0.00007 0.23324 0.24079 -0.06470 -0.00039 101 4YY 0.00007 -0.26670 -0.27388 0.06470 -0.00023 102 4ZZ 0.00002 0.05916 0.05829 -0.00006 0.00109 103 4XY -0.00027 -0.10929 -0.05785 -0.26331 -0.00033 104 4XZ 0.31870 -0.00087 -0.00010 -0.00034 -0.02612 105 4YZ 0.10318 -0.00038 -0.00005 -0.00041 -0.18461 106 12 N 1S -0.00001 -0.00001 0.00013 -0.00002 0.00019 107 2S 0.00013 0.12875 -0.50017 0.00242 0.00124 108 2PX 0.00014 0.07714 0.01657 0.02827 0.00028 109 2PY 0.00033 0.09654 0.02755 0.03596 -0.00022 110 2PZ 0.00917 0.00004 -0.00004 -0.00003 -0.01404 111 3S -0.00009 -0.29183 1.13218 -0.00572 -0.00648 112 3PX -0.00327 -0.15159 -0.31853 -0.90862 0.00354 113 3PY -0.00464 -0.33001 0.12317 -1.16285 -0.00106 114 3PZ 0.02525 0.00006 0.00035 -0.00036 -0.10784 115 4XX 0.00094 -0.06181 0.10214 0.22883 -0.00067 116 4YY -0.00101 0.04984 -0.05661 -0.22908 -0.00059 117 4ZZ 0.00007 0.02096 -0.08036 0.00028 0.00186 118 4XY 0.00021 0.09467 -0.40702 0.06761 -0.00058 119 4XZ 0.49014 -0.00089 0.00048 -0.00064 -0.14680 120 4YZ 0.66552 -0.00064 -0.00026 -0.00119 0.11484 91 92 93 94 95 V V V V V Eigenvalues -- 2.38504 2.38508 2.38849 2.40596 2.40599 1 1 H 1S 0.00640 0.00231 0.19878 0.02035 -0.13710 2 2S -0.01810 -0.00471 -0.48656 -0.12852 0.86173 3 3PX -0.00128 -0.00026 -0.03054 -0.00191 0.02076 4 3PY -0.00681 -0.00260 -0.22019 -0.02219 0.14758 5 3PZ -0.24830 0.58556 0.00079 -0.00288 -0.00272 6 2 H 1S -0.00237 -0.00063 -0.06490 0.09685 0.07740 7 2S 0.00922 0.00198 0.23905 -0.34522 -0.27549 8 3PX -0.00573 -0.00182 -0.17395 -0.11233 0.28417 9 3PY 0.00328 0.00196 0.13678 -0.28685 0.24792 10 3PZ -0.55562 0.06813 0.01549 -0.00234 -0.00264 11 3 H 1S 0.00600 0.00249 0.19913 -0.12850 0.05011 12 2S -0.01538 -0.00556 -0.48916 0.80940 -0.31729 13 3PX 0.00597 0.00280 0.20628 -0.12922 0.05081 14 3PY 0.00306 0.00079 0.08387 -0.05331 0.01937 15 3PZ -0.38251 -0.50740 0.01909 -0.00126 -0.00110 16 4 H 1S -0.00157 -0.00095 -0.06530 0.01851 -0.12230 17 2S 0.00511 0.00375 0.24080 -0.06562 0.43578 18 3PX 0.00130 -0.00141 -0.03072 -0.46132 -0.08502 19 3PY -0.00633 -0.00261 -0.21950 0.08237 -0.10036 20 3PZ 0.21923 -0.51512 0.00098 0.00081 0.00189 21 5 H 1S 0.00504 0.00291 0.19915 0.10802 0.08545 22 2S -0.00914 -0.00860 -0.48956 -0.68044 -0.54069 23 3PX -0.00453 -0.00244 -0.17598 -0.09198 -0.07433 24 3PY 0.00369 0.00196 0.13666 0.07309 0.05598 25 3PZ 0.63090 -0.07737 -0.01648 0.00160 0.00354 26 6 H 1S -0.00185 -0.00098 -0.06517 -0.11546 0.04528 27 2S 0.00639 0.00344 0.23944 0.41069 -0.16214 28 3PX 0.00696 0.00222 0.20469 0.03277 -0.20368 29 3PY -0.00045 0.00233 0.08430 0.20010 0.39327 30 3PZ 0.33634 0.44761 -0.01420 -0.00015 0.00055 31 7 B 1S 0.00014 0.00024 0.01147 0.03240 0.02571 32 2S -0.02956 -0.00970 -0.89451 0.54810 0.43932 33 2PX -0.00992 -0.00515 -0.38306 0.43554 -0.45415 34 2PY 0.01021 0.00318 0.29772 0.46433 -0.65645 35 2PZ -0.12123 0.01497 0.00302 -0.00028 -0.00052 36 3S -0.01877 -0.00514 -0.53393 0.56653 0.45497 37 3PX -0.00789 -0.00825 -0.46384 -0.23698 -0.88083 38 3PY 0.00809 0.00601 0.36235 0.88255 -0.18504 39 3PZ -0.02206 0.00273 0.00047 -0.00027 -0.00004 40 4XX -0.00024 -0.00107 -0.05203 0.20866 -0.34939 41 4YY -0.00073 0.00066 0.01605 -0.15940 0.38938 42 4ZZ 0.01244 0.00530 0.42369 -0.01620 -0.01440 43 4XY 0.00277 0.00288 0.15455 0.38577 0.15967 44 4XZ 0.22621 -0.04239 -0.00577 0.00102 0.00062 45 4YZ -0.18083 0.00335 0.00525 0.00016 -0.00210 46 8 B 1S 0.00037 0.00010 0.01147 -0.03844 0.01525 47 2S -0.02512 -0.01214 -0.89501 -0.65201 0.25845 48 2PX 0.01056 0.00682 0.45114 0.20198 0.32898 49 2PY 0.01095 -0.00015 0.17880 -0.31967 -0.88967 50 2PZ 0.07356 0.09742 -0.00327 0.00002 0.00020 51 3S -0.01482 -0.00769 -0.53487 -0.67620 0.26427 52 3PX 0.01552 0.00699 0.54680 -0.68521 0.62320 53 3PY 0.01094 0.00092 0.21715 -0.62213 -0.63367 54 3PZ 0.01338 0.01774 -0.00032 -0.00006 -0.00011 55 4XX -0.00199 -0.00227 -0.11817 0.10526 -0.35098 56 4YY 0.00085 0.00158 0.08200 -0.16438 0.37334 57 4ZZ 0.01229 0.00558 0.42378 0.01962 -0.00808 58 4XY -0.00580 -0.00030 -0.10952 0.39360 0.21763 59 4XZ 0.15566 0.22145 -0.00837 0.00069 -0.00002 60 4YZ 0.08337 0.07388 -0.00396 0.00064 0.00143 61 9 B 1S 0.00048 0.00010 0.01136 0.00607 -0.04097 62 2S -0.02299 -0.01251 -0.89713 0.10445 -0.69079 63 2PX -0.00625 0.00128 -0.06778 0.99944 0.13959 64 2PY -0.01295 -0.00639 -0.48052 -0.13007 -0.09113 65 2PZ 0.04771 -0.11255 -0.00004 0.00038 0.00034 66 3S -0.01272 -0.00764 -0.53664 0.10961 -0.71559 67 3PX -0.00609 0.00097 -0.08225 0.84453 0.25978 68 3PY -0.02092 -0.00585 -0.57944 -0.25802 0.89753 69 3PZ 0.00865 -0.02044 0.00008 -0.00029 0.00010 70 4XX 0.00424 0.00129 0.11358 0.17013 -0.35457 71 4YY -0.00524 -0.00157 -0.14962 -0.16031 0.29239 72 4ZZ 0.01208 0.00543 0.42389 -0.00351 0.01947 73 4XY -0.00378 0.00062 -0.04364 0.43911 0.18177 74 4XZ -0.03758 0.02871 0.00116 -0.00014 0.00018 75 4YZ -0.10980 0.26742 0.00031 -0.00155 -0.00150 76 10 N 1S -0.00124 -0.00061 -0.04541 -0.04035 0.01604 77 2S -0.01004 -0.00517 -0.36493 -0.48009 0.19015 78 2PX 0.00336 0.00168 0.12597 0.06057 0.01072 79 2PY 0.00180 0.00048 0.05043 -0.00983 -0.08265 80 2PZ -0.01536 -0.02041 0.00064 0.00005 -0.00004 81 3S 0.04536 0.02309 1.66604 2.00567 -0.79413 82 3PX 0.01694 0.01207 0.76271 1.07541 0.29236 83 3PY 0.01758 0.00016 0.30363 -0.27258 -1.67799 84 3PZ -0.07727 -0.10280 0.00311 -0.00001 -0.00003 85 4XX 0.00290 0.00284 0.15499 0.31111 0.16218 86 4YY 0.00514 0.00145 0.14580 0.13220 -0.33777 87 4ZZ -0.01369 -0.00681 -0.50085 -0.49306 0.19579 88 4XY 0.00198 -0.00059 0.00433 -0.12460 -0.29293 89 4XZ 0.16925 0.24549 -0.00747 -0.00026 0.00048 90 4YZ 0.09593 0.07765 -0.00364 0.00045 -0.00033 91 11 N 1S -0.00110 -0.00068 -0.04556 0.00639 -0.04281 92 2S -0.00849 -0.00559 -0.36649 0.07606 -0.50977 93 2PX -0.00081 -0.00012 -0.01920 0.08603 0.00491 94 2PY -0.00357 -0.00181 -0.13442 -0.00354 -0.05661 95 2PZ -0.01001 0.02347 -0.00007 -0.00004 -0.00007 96 3S 0.03864 0.02539 1.67282 -0.31940 2.12838 97 3PX -0.00929 0.00172 -0.11388 1.77070 0.13171 98 3PY -0.01792 -0.01295 -0.81661 -0.10725 -0.97906 99 3PZ -0.05039 0.11830 -0.00034 -0.00003 -0.00040 100 4XX 0.00308 0.00224 0.14561 -0.14169 0.23011 101 4YY 0.00343 0.00238 0.15682 0.07122 0.24055 102 4ZZ -0.01203 -0.00731 -0.50261 0.07821 -0.52317 103 4XY 0.00162 -0.00089 0.00108 -0.41892 -0.06756 104 4XZ -0.04739 0.02921 0.00111 0.00058 -0.00147 105 4YZ -0.12024 0.29429 -0.00060 -0.00059 -0.00087 106 12 N 1S -0.00159 -0.00045 -0.04537 0.03395 0.02708 107 2S -0.01351 -0.00342 -0.36438 0.40396 0.32194 108 2PX -0.00320 -0.00128 -0.10679 0.06791 -0.01386 109 2PY 0.00267 0.00094 0.08366 0.01530 -0.07529 110 2PZ 0.02535 -0.00311 -0.00075 0.00011 0.00013 111 3S 0.06093 0.01562 1.66418 -1.68669 -1.34623 112 3PX -0.02173 -0.00639 -0.64827 1.28244 -0.38910 113 3PY 0.02093 0.00437 0.50288 0.41482 -1.47186 114 3PZ 0.12768 -0.01566 -0.00362 0.00050 0.00046 115 4XX 0.00500 0.00133 0.15251 -0.41641 0.14311 116 4YY 0.00637 0.00121 0.14788 0.04351 -0.44034 117 4ZZ -0.01745 -0.00495 -0.50035 0.41480 0.33083 118 4XY 0.00014 -0.00032 -0.00632 -0.07603 0.07502 119 4XZ 0.24843 -0.05039 -0.00657 0.00163 0.00117 120 4YZ -0.19951 -0.00098 0.00590 -0.00002 -0.00095 96 97 98 99 100 V V V V V Eigenvalues -- 2.49016 2.54051 2.54062 2.54243 2.55869 1 1 H 1S -0.00029 -0.11703 0.05940 0.01067 -0.00026 2 2S 0.00103 0.27847 -0.14149 -0.02376 0.00058 3 3PX 0.50273 -0.19411 -0.39705 -0.00376 0.00140 4 3PY -0.07081 0.06914 0.03494 -0.00313 -0.00011 5 3PZ 0.00005 -0.00058 0.00383 0.00211 0.53881 6 2 H 1S -0.00014 -0.01282 0.23904 0.01126 -0.00081 7 2S -0.00059 -0.00941 0.19456 0.00881 -0.00070 8 3PX -0.09905 -0.06857 -0.09290 0.00110 0.00019 9 3PY -0.12695 -0.09626 0.06342 0.01002 -0.00020 10 3PZ 0.00010 0.00135 -0.00378 -0.00077 -0.07729 11 3 H 1S -0.00034 0.11013 0.07191 -0.00454 -0.00012 12 2S 0.00167 -0.26219 -0.17097 0.01004 0.00053 13 3PX -0.19017 0.12691 -0.11587 -0.01378 0.00062 14 3PY 0.47069 -0.21099 0.35530 0.03008 -0.00102 15 3PZ -0.00004 -0.00073 0.00146 -0.00197 -0.45462 16 4 H 1S 0.00004 0.21309 -0.10787 -0.01957 0.00045 17 2S -0.00075 0.17279 -0.08885 -0.01540 0.00052 18 3PX 0.15872 -0.06661 -0.09731 0.00006 0.00019 19 3PY -0.02211 -0.09116 0.06560 0.00939 -0.00048 20 3PZ -0.00017 -0.00054 0.00280 0.00243 0.49842 21 5 H 1S -0.00034 0.00682 -0.13127 -0.00612 0.00048 22 2S 0.00156 -0.01572 0.31243 0.01367 -0.00151 23 3PX -0.31280 -0.27528 0.02095 0.02021 -0.00035 24 3PY -0.40048 -0.34821 -0.04837 0.02246 0.00010 25 3PZ -0.00001 0.00183 -0.00417 -0.00120 -0.08447 26 6 H 1S -0.00030 -0.20031 -0.13132 0.00831 0.00040 27 2S -0.00033 -0.16353 -0.10609 0.00659 0.00041 28 3PX -0.06027 -0.06312 -0.09348 0.00046 0.00018 29 3PY 0.14876 -0.09587 0.06831 0.00957 -0.00025 30 3PZ 0.00007 -0.00087 0.00079 -0.00106 -0.42074 31 7 B 1S 0.00008 -0.00208 0.03966 0.00193 -0.00011 32 2S 0.00204 -0.06931 1.26727 0.06020 -0.00464 33 2PX 0.33814 -0.18270 0.56462 0.03650 -0.00212 34 2PY 0.43054 -0.17021 -0.45855 -0.00912 0.00182 35 2PZ -0.00005 -0.00003 0.00047 0.00010 0.00258 36 3S 0.00076 -0.12262 2.24710 0.10595 -0.00781 37 3PX 0.58729 0.40606 0.85091 0.00705 -0.00325 38 3PY 0.74738 0.60909 -0.61199 -0.06863 0.00257 39 3PZ -0.00016 -0.00022 0.00079 0.00020 0.00847 40 4XX -0.03706 -0.36472 0.20017 0.03382 -0.00074 41 4YY 0.03681 0.33767 0.30888 -0.00947 -0.00090 42 4ZZ -0.00039 0.02118 -0.38379 -0.01816 0.00152 43 4XY -0.01115 -0.11061 0.15618 0.01462 -0.00047 44 4XZ -0.00006 0.02487 -0.01715 0.33794 -0.08036 45 4YZ -0.00002 0.02948 -0.01720 0.43330 0.00348 46 8 B 1S 0.00014 -0.03314 -0.02171 0.00143 0.00004 47 2S 0.00103 -1.06130 -0.69688 0.04431 0.00168 48 2PX 0.20386 0.61478 0.29301 -0.02946 -0.00052 49 2PY -0.50749 0.10431 0.34164 0.00530 -0.00111 50 2PZ -0.00004 0.00034 0.00017 0.00042 0.01442 51 3S -0.00119 -1.88325 -1.23520 0.07798 0.00330 52 3PX 0.35325 0.66464 0.76184 -0.01175 -0.00248 53 3PY -0.88059 0.70012 -0.35266 -0.06488 0.00133 54 3PZ -0.00014 0.00063 0.00019 0.00020 0.04544 55 4XX 0.02681 -0.26396 0.12985 0.02344 -0.00083 56 4YY -0.02722 -0.16240 -0.40925 -0.00543 0.00129 57 4ZZ 0.00010 0.32163 0.21136 -0.01334 -0.00029 58 4XY -0.03100 0.26192 -0.19039 -0.02593 0.00059 59 4XZ 0.00013 0.01465 -0.00988 0.20663 0.33593 60 4YZ -0.00017 -0.03544 0.02110 -0.50934 0.10781 61 9 B 1S 0.00011 0.03529 -0.01788 -0.00336 0.00007 62 2S 0.00313 1.13148 -0.57000 -0.10455 0.00200 63 2PX -0.54088 -0.02009 -0.26382 -0.01044 0.00161 64 2PY 0.07795 0.65794 -0.29365 -0.05886 0.00100 65 2PZ 0.00009 0.00005 -0.00006 0.00006 -0.01704 66 3S 0.00259 2.00586 -1.01139 -0.18391 0.00394 67 3PX -0.93902 0.45872 0.58213 -0.00672 -0.00136 68 3PY 0.13468 0.87875 -0.55940 -0.08291 0.00207 69 3PZ 0.00030 -0.00006 -0.00037 -0.00017 -0.05385 70 4XX 0.01070 0.30498 -0.26706 -0.03371 0.00102 71 4YY -0.01048 0.14854 0.03748 -0.00866 -0.00010 72 4ZZ -0.00073 -0.34293 0.17255 0.03152 -0.00060 73 4XY 0.04251 -0.22489 -0.34104 0.00091 0.00156 74 4XZ -0.00003 -0.03845 0.02453 -0.54413 0.04386 75 4YZ 0.00010 0.00505 -0.00047 0.07866 0.41500 76 10 N 1S 0.00007 0.04067 0.02664 -0.00165 -0.00013 77 2S 0.00063 0.15137 0.09842 -0.00577 -0.00044 78 2PX 0.03261 -0.05857 -0.03043 0.00287 0.00013 79 2PY -0.08120 -0.01290 -0.02768 -0.00034 0.00006 80 2PZ 0.00002 0.00002 0.00006 -0.00010 -0.01835 81 3S -0.00279 -1.14049 -0.74480 0.04529 0.00366 82 3PX -0.43745 -1.51663 -0.20111 0.09677 0.00102 83 3PY 1.07970 0.43319 -1.67944 -0.10468 0.00555 84 3PZ -0.00024 0.00031 0.00017 0.00006 0.06419 85 4XX -0.23897 -0.28301 0.28786 0.03254 -0.00102 86 4YY 0.23861 -0.10974 -0.54488 -0.01657 0.00195 87 4ZZ 0.00057 0.43535 0.28493 -0.01775 -0.00117 88 4XY 0.28682 0.40276 -0.30363 -0.04172 0.00085 89 4XZ 0.00008 -0.01764 0.01115 -0.24548 -0.39529 90 4YZ -0.00026 0.04205 -0.02516 0.60666 -0.10209 91 11 N 1S 0.00007 -0.04327 0.02189 0.00389 -0.00010 92 2S 0.00104 -0.16038 0.08174 0.01364 -0.00054 93 2PX -0.08678 -0.00146 0.02003 0.00101 -0.00008 94 2PY 0.01238 -0.06293 0.02948 0.00581 -0.00012 95 2PZ -0.00003 -0.00004 0.00010 -0.00002 0.02172 96 3S -0.00395 1.21045 -0.61501 -0.10676 0.00319 97 3PX 1.15418 0.60611 1.66342 0.03036 -0.00525 98 3PY -0.16154 -1.42143 0.44217 0.11614 -0.00243 99 3PZ 0.00050 0.00005 -0.00011 -0.00056 -0.07613 100 4XX -0.09566 0.32051 -0.34004 -0.03668 0.00123 101 4YY 0.09546 0.09688 0.12866 -0.00092 -0.00006 102 4ZZ 0.00049 -0.46279 0.23435 0.04180 -0.00130 103 4XY -0.38240 -0.34760 -0.53565 0.00079 0.00171 104 4XZ 0.00014 0.04591 -0.02887 0.64696 -0.03750 105 4YZ -0.00005 -0.00613 0.00132 -0.09391 -0.47902 106 12 N 1S 0.00009 0.00260 -0.04851 -0.00224 0.00018 107 2S 0.00087 0.00916 -0.17987 -0.00787 0.00069 108 2PX 0.05419 0.01343 -0.05462 -0.00341 0.00013 109 2PY 0.06901 0.01140 0.04465 0.00111 -0.00010 110 2PZ 0.00001 0.00004 -0.00008 -0.00008 -0.00333 111 3S -0.00396 -0.07107 1.35903 0.06152 -0.00518 112 3PX -0.71429 1.15352 -1.10508 -0.12933 0.00465 113 3PY -0.91605 1.34623 0.99632 -0.05386 -0.00261 114 3PZ -0.00026 -0.00008 0.00060 0.00002 0.01186 115 4XX 0.33344 -0.56340 0.15118 0.04658 -0.00102 116 4YY -0.33394 0.53846 0.31722 -0.02492 -0.00073 117 4ZZ 0.00080 0.02765 -0.51919 -0.02407 0.00189 118 4XY 0.09503 -0.17110 0.23102 0.02212 -0.00094 119 4XZ -0.00030 -0.02889 0.02023 -0.40257 0.11452 120 4YZ -0.00040 -0.03472 0.02070 -0.51517 0.02567 101 102 103 104 105 V V V V V Eigenvalues -- 2.55871 2.72624 2.77341 2.77349 2.91698 1 1 H 1S 0.00080 0.00007 -0.06968 -0.08911 -0.11592 2 2S -0.00250 -0.00002 -0.16446 -0.21122 0.20924 3 3PX -0.00220 0.00004 0.12828 -0.09435 0.00349 4 3PY -0.00033 0.00015 0.00524 0.04341 0.01434 5 3PZ -0.21385 0.37175 0.00007 -0.00011 0.00017 6 2 H 1S 0.00169 0.00003 -0.12706 0.01825 -0.23410 7 2S 0.00175 0.00015 -0.17816 0.02555 -0.39775 8 3PX -0.00068 -0.00022 0.35724 0.22348 0.38031 9 3PY 0.00081 0.00011 -0.20262 0.37863 -0.29720 10 3PZ 0.53063 -0.35982 0.00008 -0.00003 0.00003 11 3 H 1S 0.00029 0.00000 -0.04216 0.10501 -0.11541 12 2S -0.00084 0.00016 -0.10126 0.24760 0.20995 13 3PX -0.00069 -0.00033 0.04282 0.05505 -0.01363 14 3PY 0.00300 -0.00015 -0.14382 -0.04261 -0.00617 15 3PZ -0.35977 0.37144 -0.00004 0.00020 0.00016 16 4 H 1S -0.00131 0.00005 0.07956 0.10121 -0.23359 17 2S -0.00110 0.00020 0.11151 0.14193 -0.39723 18 3PX -0.00042 -0.00015 -0.37937 0.22264 0.06831 19 3PY 0.00051 -0.00016 -0.20196 -0.35819 0.47690 20 3PZ -0.19830 -0.35966 -0.00001 -0.00012 0.00000 21 5 H 1S -0.00088 0.00013 0.11206 -0.01585 -0.11565 22 2S 0.00253 -0.00010 0.26450 -0.03660 0.20958 23 3PX 0.00083 -0.00002 -0.04393 -0.09440 0.01276 24 3PY 0.00075 0.00003 0.00473 -0.12901 -0.00760 25 3PZ 0.57333 0.37143 -0.00018 -0.00005 0.00018 26 6 H 1S -0.00032 0.00007 0.04782 -0.11934 -0.23342 27 2S -0.00018 0.00023 0.06742 -0.16713 -0.39741 28 3PX -0.00034 0.00001 -0.00978 -0.41474 -0.44739 29 3PY 0.00059 0.00009 0.43595 0.01111 -0.17976 30 3PZ -0.33265 -0.35997 -0.00002 0.00016 -0.00005 31 7 B 1S 0.00024 -0.00007 -0.09626 0.01362 0.05650 32 2S 0.00811 0.00021 0.82233 -0.11382 -0.83815 33 2PX 0.00441 -0.00001 0.04641 0.45143 -0.11661 34 2PY -0.00210 0.00024 0.09268 0.57090 0.09152 35 2PZ -0.01802 0.03785 0.00004 -0.00015 -0.00005 36 3S 0.01511 -0.00022 1.19366 -0.16451 -0.58454 37 3PX 0.00520 -0.00011 0.73120 -0.00313 -0.00018 38 3PY -0.00588 0.00010 -0.54308 0.20051 -0.00108 39 3PZ -0.05737 -0.03923 0.00018 -0.00007 -0.00006 40 4XX 0.00242 -0.00028 -0.34209 0.21674 0.19143 41 4YY 0.00072 -0.00032 -0.21095 -0.13832 0.00277 42 4ZZ -0.00233 -0.00011 -0.52994 0.07395 0.46418 43 4XY 0.00137 0.00033 0.41559 -0.00974 -0.43069 44 4XZ 0.34591 0.30151 -0.00006 0.00009 0.00028 45 4YZ -0.27820 -0.23541 0.00027 0.00037 0.00006 46 8 B 1S -0.00005 0.00002 0.03619 -0.09020 0.05622 47 2S -0.00248 0.00079 -0.31190 0.76864 -0.83820 48 2PX 0.00052 -0.00066 -0.26113 -0.08469 0.13852 49 2PY 0.00298 -0.00036 0.62903 0.26304 0.05677 50 2PZ 0.01127 0.03776 0.00010 0.00008 0.00017 51 3S -0.00365 0.00086 -0.45345 1.11527 -0.58613 52 3PX 0.00354 -0.00033 0.26688 -0.81185 -0.00071 53 3PY -0.00362 -0.00013 0.26473 -0.26413 0.00039 54 3PZ 0.03597 -0.03919 0.00018 -0.00031 0.00004 55 4XX 0.00158 0.00028 0.31428 -0.46018 0.37259 56 4YY -0.00253 0.00033 -0.10556 -0.05797 -0.18191 57 4ZZ 0.00106 -0.00054 0.20024 -0.49581 0.46389 58 4XY -0.00247 0.00006 -0.02235 -0.32754 0.30863 59 4XZ 0.24523 -0.35459 0.00022 -0.00013 -0.00016 60 4YZ 0.13673 -0.14337 -0.00060 -0.00046 -0.00029 61 9 B 1S -0.00018 -0.00002 0.05987 0.07651 0.05663 62 2S -0.00760 0.00041 -0.50943 -0.65397 -0.83930 63 2PX -0.00232 0.00030 -0.57202 0.44975 -0.02105 64 2PY -0.00434 0.00023 0.09429 -0.04721 -0.14689 65 2PZ 0.00686 0.03776 0.00018 -0.00020 0.00006 66 3S -0.01267 0.00017 -0.73904 -0.94990 -0.58599 67 3PX 0.00213 0.00000 -0.20120 -0.00522 -0.00061 68 3PY -0.00710 -0.00004 -0.54207 -0.73194 -0.00058 69 3PZ 0.02134 -0.03921 0.00011 -0.00001 -0.00001 70 4XX -0.00250 0.00015 -0.08326 -0.02966 -0.27230 71 4YY -0.00020 -0.00016 0.42736 0.46957 0.46730 72 4ZZ 0.00255 -0.00026 0.32872 0.42132 0.46488 73 4XY -0.00204 0.00012 -0.07891 0.21001 0.12470 74 4XZ -0.06479 0.05321 0.00002 -0.00032 0.00045 75 4YZ -0.15796 0.37904 0.00022 -0.00020 0.00016 76 10 N 1S 0.00003 0.00002 0.02911 -0.07164 -0.10569 77 2S 0.00014 -0.00036 0.09350 -0.23244 0.12770 78 2PX 0.00001 -0.00010 0.05836 -0.10758 -0.07556 79 2PY -0.00007 -0.00003 -0.01424 -0.05875 -0.03034 80 2PZ -0.01446 -0.04192 0.00003 -0.00002 -0.00005 81 3S -0.00098 0.00037 -0.81654 2.01430 1.53688 82 3PX 0.00285 0.00054 -0.07459 0.39493 -0.19271 83 3PY -0.01143 0.00041 -0.24559 0.07037 -0.07810 84 3PZ 0.05089 0.02488 0.00012 -0.00023 -0.00003 85 4XX 0.00251 -0.00005 -0.26236 -0.11569 -0.08843 86 4YY -0.00310 0.00014 0.11141 0.48781 0.19290 87 4ZZ 0.00048 0.00011 0.20413 -0.50241 -0.58478 88 4XY -0.00305 0.00017 0.40699 -0.08704 -0.15551 89 4XZ -0.27084 -0.43097 -0.00004 -0.00004 -0.00012 90 4YZ -0.18395 -0.17305 0.00034 0.00018 -0.00025 91 11 N 1S 0.00028 0.00006 0.04759 0.06103 -0.10569 92 2S 0.00108 -0.00002 0.15440 0.19795 0.12531 93 2PX 0.00010 -0.00004 0.01796 -0.03732 0.01232 94 2PY 0.00025 -0.00005 -0.08442 -0.09897 0.08096 95 2PZ -0.00870 -0.04190 0.00000 -0.00008 0.00006 96 3S -0.00806 -0.00105 -1.33769 -1.71518 1.53929 97 3PX 0.00924 -0.00038 0.20658 -0.08307 0.02940 98 3PY 0.00713 0.00016 0.23272 0.35067 0.20595 99 3PZ 0.03024 0.02483 0.00000 -0.00005 0.00013 100 4XX -0.00329 -0.00007 -0.20524 -0.45004 0.23980 101 4YY 0.00050 -0.00023 -0.04198 0.13326 -0.13486 102 4ZZ 0.00297 0.00050 0.33379 0.42803 -0.58527 103 4XY -0.00264 0.00036 0.41911 -0.20916 -0.06432 104 4XZ 0.10945 0.06563 0.00021 -0.00008 0.00044 105 4YZ 0.17722 0.45941 -0.00027 -0.00004 0.00039 106 12 N 1S -0.00042 0.00008 -0.07657 0.01071 -0.10584 107 2S -0.00183 0.00023 -0.24831 0.03470 0.12500 108 2PX -0.00039 -0.00015 0.09892 -0.03761 0.06512 109 2PY 0.00026 0.00010 -0.08413 -0.01801 -0.05025 110 2PZ 0.02316 -0.04195 0.00014 -0.00004 0.00015 111 3S 0.01250 -0.00191 2.15288 -0.30121 1.54323 112 3PX -0.01166 0.00039 -0.34929 -0.08690 0.16431 113 3PY 0.00427 -0.00058 0.23727 -0.20365 -0.12749 114 3PZ -0.08098 0.02482 0.00030 -0.00005 0.00025 115 4XX 0.00292 -0.00014 0.07393 -0.41601 0.00450 116 4YY 0.00114 -0.00041 0.32389 0.36037 0.10102 117 4ZZ -0.00461 0.00074 -0.53703 0.07508 -0.58628 118 4XY 0.00192 0.00010 0.30726 -0.15860 0.21912 119 4XZ -0.39402 0.36527 0.00011 -0.00045 0.00062 120 4YZ 0.32500 -0.28664 -0.00029 -0.00062 -0.00024 106 107 108 109 110 V V V V V Eigenvalues -- 2.93562 2.93575 3.16904 3.16906 3.17971 1 1 H 1S -0.08125 0.02271 0.38844 -0.04042 0.00242 2 2S -0.13333 0.03882 0.23859 -0.02474 0.00113 3 3PX -0.18556 -0.62255 0.08584 -0.03933 0.36589 4 3PY -0.03450 0.10510 0.64298 -0.06261 -0.04761 5 3PZ -0.00003 0.00005 -0.00006 0.00015 -0.00015 6 2 H 1S 0.05784 0.05529 0.23193 -0.52053 -0.00255 7 2S 0.01209 0.01004 0.20262 -0.45481 -0.00231 8 3PX 0.08934 -0.10012 -0.18552 0.62772 0.17620 9 3PY 0.12383 -0.12115 0.30774 -0.42095 0.21880 10 3PZ 0.00011 0.00014 -0.00015 0.00035 0.00006 11 3 H 1S 0.02075 -0.08216 -0.22988 -0.31699 -0.00319 12 2S 0.03361 -0.13352 -0.14106 -0.19438 -0.00256 13 3PX -0.25206 -0.00393 0.36505 0.48615 -0.13296 14 3PY 0.58416 0.17168 0.12141 0.21014 0.34414 15 3PZ 0.00005 -0.00014 0.00015 0.00032 0.00007 16 4 H 1S -0.07698 0.02145 -0.56740 0.05893 -0.00197 17 2S -0.01530 0.00376 -0.49578 0.05161 -0.00179 18 3PX -0.05822 -0.20860 0.13115 0.12970 -0.27553 19 3PY 0.01540 0.02846 0.81131 -0.10465 0.04210 20 3PZ -0.00001 0.00004 0.00026 -0.00003 -0.00012 21 5 H 1S 0.06075 0.05838 -0.16007 0.35691 0.00245 22 2S 0.09942 0.09658 -0.09816 0.21937 0.00098 23 3PX 0.31709 -0.25565 -0.22512 0.46447 -0.22410 24 3PY 0.33206 -0.39742 0.14660 -0.37390 -0.29332 25 3PZ -0.00006 -0.00002 0.00001 0.00016 0.00008 26 6 H 1S 0.01969 -0.07891 0.33420 0.46136 0.00574 27 2S 0.00399 -0.01733 0.29201 0.40315 0.00483 28 3PX -0.07748 -0.02874 0.40547 0.64990 0.11214 29 3PY 0.19765 0.04572 0.28873 0.17462 -0.25673 30 3PZ -0.00002 0.00013 -0.00005 -0.00008 0.00006 31 7 B 1S -0.05807 -0.05597 0.02091 -0.04686 -0.00027 32 2S 0.02602 0.02130 0.02167 -0.04485 -0.00277 33 2PX -0.20737 -0.15963 0.03070 0.41016 -0.27114 34 2PY 0.11791 0.16918 0.34338 -0.15340 -0.34998 35 2PZ -0.00009 -0.00011 -0.00008 0.00007 0.00010 36 3S -0.20889 -0.20587 0.12339 -0.27454 -0.00254 37 3PX -0.04512 0.18175 -0.04597 -0.08543 -0.04738 38 3PY -0.19811 0.09801 -0.10985 0.00239 -0.05793 39 3PZ -0.00001 0.00000 0.00002 0.00000 0.00000 40 4XX 0.09015 -0.72852 0.26843 -0.26838 -0.61652 41 4YY -0.74979 0.08994 -0.00342 -0.32474 0.61261 42 4ZZ -0.08452 -0.07958 0.02148 -0.04938 0.00061 43 4XY 0.06222 -0.17521 -0.02767 0.15690 -0.17533 44 4XZ -0.00002 -0.00008 0.00015 -0.00005 0.00004 45 4YZ 0.00023 0.00010 -0.00002 0.00007 -0.00019 46 8 B 1S -0.01970 0.07843 0.03014 0.04171 0.00022 47 2S 0.00852 -0.03661 0.02987 0.04031 -0.00102 48 2PX 0.09275 -0.29063 0.15457 0.41396 -0.16151 49 2PY -0.01417 -0.13175 0.33448 -0.03586 0.41429 50 2PZ 0.00005 -0.00026 0.00013 0.00012 0.00009 51 3S -0.07092 0.28116 0.17697 0.24418 0.00168 52 3PX 0.06842 0.13231 -0.00308 -0.08481 -0.02719 53 3PY -0.24773 -0.01671 -0.11172 0.04497 0.06877 54 3PZ 0.00000 0.00002 -0.00005 -0.00005 0.00000 55 4XX 0.30566 0.50083 0.32274 0.28519 0.44247 56 4YY -0.53040 0.39005 0.05958 0.24218 -0.43892 57 4ZZ -0.02849 0.11472 0.03137 0.04380 0.00066 58 4XY -0.47422 -0.17477 -0.02412 0.15861 -0.52606 59 4XZ -0.00003 0.00031 0.00009 -0.00007 0.00002 60 4YZ -0.00021 0.00020 -0.00009 0.00006 -0.00040 61 9 B 1S 0.07768 -0.02196 -0.05112 0.00529 -0.00035 62 2S -0.03353 0.00801 -0.04819 0.00551 -0.00223 63 2PX 0.05738 0.03540 0.09338 0.29988 0.44341 64 2PY 0.31197 -0.09614 0.44590 -0.08985 -0.06080 65 2PZ -0.00006 -0.00002 -0.00002 -0.00007 -0.00018 66 3S 0.28084 -0.08038 -0.29886 0.03101 -0.00237 67 3PX 0.05489 0.25613 -0.02377 -0.12347 0.07190 68 3PY -0.12477 -0.00189 -0.07242 0.02542 -0.01139 69 3PZ 0.00001 0.00000 0.00003 0.00002 0.00000 70 4XX 0.45908 -0.30494 -0.18962 0.05603 0.17430 71 4YY 0.42445 0.05469 -0.45635 0.01135 -0.17897 72 4ZZ 0.11238 -0.03109 -0.05415 0.00540 0.00032 73 4XY -0.20392 -0.63821 -0.03220 0.14792 0.70475 74 4XZ -0.00026 0.00007 -0.00003 0.00000 -0.00014 75 4YZ -0.00003 0.00004 -0.00008 0.00017 -0.00027 76 10 N 1S 0.00439 -0.01759 0.03691 0.05090 0.00055 77 2S 0.13427 -0.53260 -0.10975 -0.15155 -0.00190 78 2PX -0.07911 -0.15778 0.16239 0.25293 0.13360 79 2PY 0.28994 0.01768 0.10676 0.07626 -0.32227 80 2PZ -0.00004 0.00007 -0.00003 -0.00005 0.00003 81 3S -0.25625 1.01572 -0.23187 -0.31867 -0.00084 82 3PX -0.11626 0.00909 0.49675 0.58923 0.08780 83 3PY 0.26095 0.08103 0.06834 0.33531 -0.19334 84 3PZ 0.00000 -0.00013 -0.00006 -0.00017 0.00002 85 4XX -0.36604 -0.16802 -0.30980 -0.23352 0.41535 86 4YY 0.31685 0.36302 0.35607 0.29758 -0.41397 87 4ZZ 0.05882 -0.23373 0.14745 0.20327 0.00190 88 4XY 0.50876 -0.07187 -0.15083 -0.44147 -0.50843 89 4XZ -0.00002 0.00018 0.00000 -0.00008 0.00005 90 4YZ -0.00010 0.00000 -0.00002 -0.00003 0.00020 91 11 N 1S -0.01696 0.00451 -0.06263 0.00657 -0.00031 92 2S -0.52880 0.15047 0.18663 -0.01931 0.00083 93 2PX -0.06385 -0.29888 0.05168 0.04237 -0.34463 94 2PY 0.14830 0.00257 0.31943 -0.03987 0.04951 95 2PZ -0.00003 -0.00004 0.00009 0.00000 -0.00007 96 3S 1.00149 -0.27791 0.39119 -0.04210 0.00497 97 3PX -0.08579 -0.27847 0.10136 -0.16035 -0.21071 98 3PY -0.02823 0.05003 0.82047 -0.06361 0.03153 99 3PZ 0.00004 -0.00007 0.00018 -0.00012 -0.00005 100 4XX 0.36336 0.06321 -0.58461 0.01301 0.16641 101 4YY -0.16999 -0.11746 0.50534 -0.00494 -0.16609 102 4ZZ -0.22949 0.06317 -0.24997 0.02631 -0.00158 103 4XY 0.09889 0.63057 0.15871 -0.20523 0.66921 104 4XZ 0.00015 0.00000 0.00003 -0.00007 0.00012 105 4YZ 0.00007 -0.00001 0.00044 0.00004 0.00023 106 12 N 1S 0.01281 0.01213 0.02558 -0.05741 -0.00038 107 2S 0.39439 0.38358 -0.07562 0.17112 0.00069 108 2PX 0.05105 -0.21464 -0.07995 0.24332 0.21624 109 2PY 0.23270 -0.11246 0.11256 -0.17078 0.27430 110 2PZ 0.00009 0.00006 -0.00004 0.00009 0.00003 111 3S -0.74788 -0.72455 -0.16091 0.35825 0.00548 112 3PX 0.14912 -0.10645 -0.35228 0.55775 0.13204 113 3PY 0.14354 -0.18504 0.09775 -0.51795 0.16449 114 3PZ -0.00013 -0.00017 -0.00012 0.00014 0.00002 115 4XX -0.41710 0.36847 -0.18149 0.02638 -0.58750 116 4YY 0.27318 -0.50858 0.21342 -0.09907 0.58783 117 4ZZ 0.17176 0.16543 0.10227 -0.22912 -0.00191 118 4XY -0.30431 -0.07498 0.21647 -0.59503 -0.16964 119 4XZ -0.00021 -0.00025 -0.00032 0.00059 -0.00010 120 4YZ 0.00014 0.00007 0.00010 -0.00054 0.00007 111 112 113 114 115 V V V V V Eigenvalues -- 3.21030 3.50213 3.50227 3.61408 3.61417 1 1 H 1S -0.35543 0.02817 -0.76810 -0.21329 0.37447 2 2S -0.05822 0.01658 -0.44557 0.06874 -0.12019 3 3PX -0.08527 0.03730 -0.13502 -0.07628 -0.00352 4 3PY -0.60869 0.03064 -0.96268 -0.11260 0.21735 5 3PZ 0.00007 -0.00006 -0.00002 0.00005 0.00003 6 2 H 1S -0.27613 0.32865 0.20566 -0.05587 -0.09484 7 2S -0.20389 0.16539 0.10358 -0.05012 -0.08559 8 3PX 0.28816 -0.34018 -0.11370 -0.04049 0.20681 9 3PY -0.22545 0.17431 0.23580 -0.21671 -0.01687 10 3PZ 0.00018 -0.00031 -0.00020 0.00002 0.00008 11 3 H 1S -0.35415 -0.67875 0.35989 0.43139 -0.00204 12 2S -0.05770 -0.39434 0.20883 -0.13760 -0.00001 13 3PX 0.56797 0.80288 -0.41170 -0.23006 -0.02455 14 3PY 0.22989 0.30697 -0.19695 -0.09214 0.06403 15 3PZ 0.00032 0.00022 -0.00015 -0.00008 0.00003 16 4 H 1S -0.27502 0.01377 -0.38770 -0.05410 0.09555 17 2S -0.20300 0.00699 -0.19524 -0.04901 0.08599 18 3PX 0.05070 -0.13732 0.05709 -0.18060 -0.13542 19 3PY 0.36078 0.00352 0.43917 0.12553 -0.15688 20 3PZ 0.00010 0.00000 0.00022 -0.00001 -0.00009 21 5 H 1S -0.35470 0.65026 0.40806 -0.21795 -0.37283 22 2S -0.05843 0.37782 0.23727 0.06871 0.11821 23 3PX -0.48369 0.65934 0.38974 -0.13522 -0.14763 24 3PY 0.37783 -0.49375 -0.34039 0.03082 0.15964 25 3PZ -0.00012 0.00016 0.00014 0.00000 -0.00006 26 6 H 1S -0.27663 -0.34277 0.18159 0.11008 -0.00039 27 2S -0.20429 -0.17263 0.09142 0.09915 -0.00045 28 3PX -0.33975 -0.38702 0.14740 0.18586 -0.08550 29 3PY -0.13764 -0.08686 0.18924 0.07604 0.20967 30 3PZ 0.00000 0.00002 -0.00001 -0.00005 -0.00002 31 7 B 1S 0.01882 0.07478 0.04683 0.19256 0.32920 32 2S 0.67641 -0.84638 -0.53020 -1.43805 -2.45848 33 2PX -0.17563 0.44472 0.39440 -0.04864 -0.01063 34 2PY 0.13568 -0.45517 -0.13803 -0.02723 0.04656 35 2PZ 0.00001 0.00017 0.00007 0.00003 0.00002 36 3S 0.33303 -0.24990 -0.15643 0.29405 0.50460 37 3PX 0.26270 0.15809 -0.05682 0.15304 0.21479 38 3PY -0.20534 0.02102 -0.18703 -0.07658 -0.19340 39 3PZ 0.00007 -0.00002 0.00003 0.00003 0.00016 40 4XX 0.26784 -0.05858 -0.00190 0.82007 1.66664 41 4YY 0.25500 0.28217 0.14120 1.03484 1.50445 42 4ZZ -0.21544 0.48191 0.30193 0.69984 1.19624 43 4XY -0.03597 0.71441 0.45841 -0.06921 -0.04262 44 4XZ 0.00007 -0.00026 -0.00007 0.00011 0.00007 45 4YZ -0.00020 0.00014 0.00011 -0.00007 -0.00011 46 8 B 1S 0.01876 -0.07781 0.04102 -0.38164 0.00182 47 2S 0.67606 0.88193 -0.46587 2.85008 -0.01403 48 2PX 0.20525 0.58264 -0.37614 -0.03904 -0.02177 49 2PY 0.08253 0.31497 -0.00007 -0.01564 0.05532 50 2PZ 0.00000 0.00022 -0.00009 0.00002 0.00001 51 3S 0.33268 0.26026 -0.13870 -0.58371 0.00268 52 3PX -0.30967 0.14605 0.01394 0.31014 0.01420 53 3PY -0.12476 -0.05018 -0.19893 0.12492 -0.03674 54 3PZ -0.00014 0.00004 -0.00006 0.00026 -0.00004 55 4XX 0.28449 0.37665 -0.17576 -1.88294 0.10438 56 4YY 0.23762 -0.60768 0.29671 -1.79292 -0.08712 57 4ZZ -0.21540 -0.50210 0.26533 -1.38698 0.00683 58 4XY 0.02429 0.52360 -0.30712 -0.05137 -0.11420 59 4XZ 0.00004 0.00049 -0.00017 -0.00021 -0.00003 60 4YZ 0.00013 0.00012 -0.00018 -0.00012 -0.00002 61 9 B 1S 0.01904 0.00308 -0.08761 0.18910 -0.33183 62 2S 0.67597 -0.03551 0.99493 -1.41225 2.47794 63 2PX -0.03062 -0.15364 -0.10996 -0.05394 -0.02421 64 2PY -0.22027 0.04911 -0.73630 -0.01295 0.03971 65 2PZ -0.00001 0.00005 0.00000 0.00002 0.00001 66 3S 0.33410 -0.01064 0.29483 0.28969 -0.50680 67 3PX 0.04682 0.21350 -0.01079 0.05710 -0.02156 68 3PY 0.33117 -0.02480 -0.13106 0.15996 -0.29084 69 3PZ -0.00003 -0.00007 0.00002 -0.00010 -0.00001 70 4XX 0.23248 0.02200 -0.85621 0.84769 -1.56463 71 4YY 0.29260 -0.01376 0.59826 0.97339 -1.63118 72 4ZZ -0.21501 0.02023 -0.56652 0.68727 -1.20604 73 4XY 0.01155 -0.04375 0.24102 -0.12309 -0.09302 74 4XZ -0.00020 0.00001 0.00004 -0.00001 0.00008 75 4YZ 0.00011 -0.00009 -0.00006 0.00007 0.00004 76 10 N 1S -0.01483 -0.06037 0.03215 0.11350 -0.00053 77 2S 0.26372 -0.04355 0.02291 -0.12650 0.00088 78 2PX -0.15442 -0.13074 0.13177 0.00890 0.05862 79 2PY -0.06278 -0.12747 -0.08820 0.00303 -0.14486 80 2PZ 0.00004 0.00006 -0.00001 0.00002 0.00001 81 3S -0.64288 0.68621 -0.36586 -1.31462 0.00719 82 3PX -0.57952 -0.20779 0.17093 -0.33121 0.25562 83 3PY -0.23309 -0.15764 -0.06974 -0.13706 -0.62803 84 3PZ 0.00011 0.00006 0.00002 0.00022 0.00005 85 4XX 0.19600 0.21484 -0.21170 0.04087 0.01570 86 4YY -0.44477 -0.32784 0.27176 0.17726 -0.01621 87 4ZZ 0.02445 -0.28686 0.15272 0.49346 -0.00239 88 4XY 0.35377 0.39505 -0.09132 -0.07592 -0.01902 89 4XZ -0.00009 -0.00004 0.00003 0.00008 -0.00003 90 4YZ 0.00009 0.00002 0.00006 0.00008 0.00009 91 11 N 1S -0.01472 0.00230 -0.06839 -0.05630 0.09855 92 2S 0.26294 0.00186 -0.04909 0.06232 -0.11003 93 2PX 0.02275 0.14570 0.03214 0.13498 0.07565 94 2PY 0.16422 -0.02757 0.18825 -0.01447 -0.01896 95 2PZ 0.00003 0.00005 0.00004 0.00004 -0.00003 96 3S -0.64225 -0.02655 0.77729 0.65167 -1.14061 97 3PX 0.08737 0.14302 0.04523 0.55808 0.37613 98 3PY 0.61585 -0.03068 0.28063 -0.25886 0.26084 99 3PZ 0.00004 0.00009 0.00011 0.00011 0.00001 100 4XX -0.54791 0.05341 -0.53295 -0.10425 0.17111 101 4YY 0.29947 -0.04948 0.40484 -0.00416 0.01874 102 4ZZ 0.02469 0.01115 -0.32492 -0.24464 0.42837 103 4XY 0.14281 0.13309 0.16262 -0.00776 -0.03942 104 4XZ -0.00020 0.00005 0.00001 0.00011 -0.00005 105 4YZ 0.00029 -0.00010 0.00020 0.00002 -0.00004 106 12 N 1S -0.01477 0.05795 0.03617 -0.05723 -0.09807 107 2S 0.26346 0.04183 0.02633 0.06405 0.10903 108 2PX 0.13142 -0.07887 -0.15705 0.08703 -0.04235 109 2PY -0.10215 0.16170 -0.03619 0.10341 -0.06701 110 2PZ 0.00001 -0.00001 -0.00004 0.00005 0.00008 111 3S -0.64350 -0.65896 -0.41173 0.66311 1.13672 112 3PX 0.49164 -0.14226 -0.19453 0.21891 -0.45535 113 3PY -0.38445 0.20923 -0.00360 0.57237 -0.07822 114 3PZ -0.00003 -0.00010 -0.00012 0.00019 0.00022 115 4XX -0.01913 0.01973 -0.13166 -0.06250 -0.06332 116 4YY -0.22965 0.08872 0.19905 -0.04736 -0.12488 117 4ZZ 0.02467 0.27534 0.17202 -0.24888 -0.42635 118 4XY -0.49671 0.48361 0.26164 -0.05973 -0.08787 119 4XZ 0.00027 -0.00016 -0.00018 0.00014 -0.00004 120 4YZ -0.00036 0.00025 -0.00004 0.00016 -0.00006 116 117 118 119 120 V V V V V Eigenvalues -- 3.64332 4.11382 4.19283 4.19290 4.26971 1 1 H 1S -0.12313 0.70220 0.04493 -0.02100 -0.02283 2 2S -0.58008 -0.25009 0.46041 -0.21969 -0.16900 3 3PX -0.03426 0.07888 0.07133 0.11895 -0.01022 4 3PY -0.24110 0.55760 0.07482 -0.05695 -0.07210 5 3PZ -0.00001 0.00003 -0.00002 -0.00006 -0.00003 6 2 H 1S 0.16725 -0.22951 -0.02308 0.29758 0.35521 7 2S 0.03509 -0.08125 -0.00372 0.04789 -0.06688 8 3PX -0.07265 0.25968 0.05150 -0.37002 -0.32640 9 3PY 0.05671 -0.20342 0.00638 0.29332 0.25567 10 3PZ -0.00025 0.00024 0.00005 -0.00031 -0.00031 11 3 H 1S -0.12221 0.70192 -0.04058 -0.02796 -0.02270 12 2S -0.57996 -0.24982 -0.42041 -0.28923 -0.16833 13 3PX 0.22519 -0.52228 0.04141 0.09179 0.06742 14 3PY 0.09048 -0.21036 0.10169 -0.08697 0.02705 15 3PZ 0.00006 -0.00015 0.00004 -0.00001 -0.00003 16 4 H 1S 0.16712 -0.22921 0.26974 -0.12892 0.35480 17 2S 0.03503 -0.08113 0.04319 -0.02076 -0.06693 18 3PX -0.01272 0.04628 -0.04422 0.06156 -0.05815 19 3PY -0.09094 0.32625 -0.42578 0.19788 -0.40990 20 3PZ -0.00012 0.00014 -0.00014 0.00012 -0.00018 21 5 H 1S -0.12158 0.70158 -0.00392 0.04967 -0.02275 22 2S -0.57973 -0.24999 -0.04081 0.50858 -0.16836 23 3PX -0.19068 0.44329 0.07984 0.07984 -0.05726 24 3PY 0.14921 -0.34684 0.11403 -0.04885 0.04482 25 3PZ -0.00005 0.00013 -0.00004 0.00003 -0.00002 26 6 H 1S 0.16729 -0.22930 -0.24607 -0.16935 0.35533 27 2S 0.03511 -0.08122 -0.03964 -0.02715 -0.06689 28 3PX 0.08547 -0.30563 -0.37000 -0.23763 0.38467 29 3PY 0.03430 -0.12313 -0.12660 -0.12854 0.15489 30 3PZ 0.00004 0.00001 0.00001 0.00003 -0.00001 31 7 B 1S -0.25655 -0.18288 0.00524 -0.06846 -0.01413 32 2S 1.68595 0.82594 -0.02880 0.38024 -0.19827 33 2PX -0.38346 0.17174 0.12451 -0.05352 0.11243 34 2PY 0.30015 -0.13452 0.14862 0.06067 -0.08779 35 2PZ -0.00019 0.00005 -0.00005 -0.00006 0.00005 36 3S 0.08690 -0.49020 -0.06837 0.86000 -0.61012 37 3PX -0.52047 -0.50220 -0.53836 0.76708 -0.32823 38 3PY 0.40711 0.39302 -0.55544 -0.67606 0.25752 39 3PZ -0.00015 -0.00018 0.00015 0.00029 -0.00014 40 4XX -1.09862 -1.05274 0.34371 -0.42803 0.29014 41 4YY -1.31866 -0.71576 -0.27048 -0.51495 0.33079 42 4ZZ -0.92667 -0.48609 0.01841 -0.24208 -0.02713 43 4XY -0.51224 0.78454 0.09531 -0.08493 0.09483 44 4XZ 0.00010 -0.00026 0.00006 0.00001 -0.00001 45 4YZ 0.00011 0.00011 0.00017 0.00006 -0.00010 46 8 B 1S -0.25619 -0.18292 0.05656 0.03868 -0.01410 47 2S 1.68393 0.82613 -0.31498 -0.21418 -0.19864 48 2PX 0.45187 -0.20249 -0.10181 0.01779 -0.13193 49 2PY 0.18244 -0.08181 0.07684 -0.16573 -0.05407 50 2PZ 0.00029 -0.00007 -0.00005 -0.00009 -0.00013 51 3S 0.08774 -0.48945 -0.71100 -0.48862 -0.61005 52 3PX 0.61271 0.59103 0.94575 0.30053 0.38673 53 3PY 0.24706 0.23818 -0.08915 0.80686 0.15640 54 3PZ 0.00022 0.00029 0.00020 0.00033 0.00030 55 4XX -0.87779 -1.38898 0.46538 0.05086 0.24919 56 4YY -1.53611 -0.38028 0.31390 0.48263 0.37188 57 4ZZ -0.92558 -0.48616 0.20032 0.13662 -0.02695 58 4XY 0.36625 -0.56058 -0.20449 0.18152 -0.06733 59 4XZ 0.00007 -0.00051 0.00010 -0.00001 0.00015 60 4YZ -0.00011 -0.00013 -0.00010 0.00028 0.00015 61 9 B 1S -0.25586 -0.18290 -0.06197 0.02959 -0.01403 62 2S 1.68148 0.82568 0.34352 -0.16466 -0.19885 63 2PX -0.06828 0.03060 0.07320 0.17820 0.01967 64 2PY -0.48309 0.21647 -0.08300 0.00943 0.14136 65 2PZ 0.00004 0.00001 -0.00003 -0.00010 -0.00004 66 3S 0.08841 -0.48983 0.77782 -0.37118 -0.61102 67 3PX -0.09245 -0.08887 -0.20009 -0.75085 -0.05868 68 3PY -0.65387 -0.63152 0.96126 -0.33906 -0.41426 69 3PZ 0.00001 0.00003 0.00013 0.00030 0.00007 70 4XX -1.64499 -0.21155 -0.45923 0.31776 0.39249 71 4YY -0.76540 -1.55724 -0.39340 0.08922 0.22974 72 4ZZ -0.92446 -0.48597 -0.21900 0.10482 -0.02680 73 4XY 0.14635 -0.22432 0.17639 0.30753 -0.02732 74 4XZ 0.00028 -0.00012 0.00005 -0.00009 -0.00017 75 4YZ -0.00004 0.00010 -0.00002 -0.00009 -0.00004 76 10 N 1S -0.01293 -0.12561 0.34475 0.23677 -0.25919 77 2S -0.07374 -0.15634 -0.43203 -0.29700 0.54252 78 2PX 0.14369 -0.09956 0.03529 0.03857 0.03120 79 2PY 0.05802 -0.04013 0.03357 -0.01289 0.01272 80 2PZ -0.00010 0.00001 -0.00008 -0.00005 0.00005 81 3S 1.05025 1.96951 -2.98363 -2.04902 1.85620 82 3PX 0.60660 0.60027 -0.35209 -0.40044 0.33972 83 3PY 0.24505 0.24164 -0.35473 0.14911 0.13733 84 3PZ -0.00016 -0.00017 0.00020 0.00004 -0.00007 85 4XX -0.14044 0.20812 1.35086 0.92576 -1.22408 86 4YY 0.52371 -0.49261 1.16844 0.80471 -0.98777 87 4ZZ -0.10294 -0.49924 1.03635 0.71163 -0.65927 88 4XY -0.36820 0.38877 0.09845 0.07073 -0.13095 89 4XZ 0.00004 -0.00022 -0.00009 0.00003 0.00009 90 4YZ -0.00012 -0.00002 0.00004 -0.00007 0.00009 91 11 N 1S -0.01308 -0.12541 -0.37769 0.18044 -0.25867 92 2S -0.07385 -0.15655 0.47366 -0.22637 0.54192 93 2PX -0.02199 0.01504 0.02080 0.02506 -0.00448 94 2PY -0.15326 0.10618 0.04706 -0.02745 -0.03342 95 2PZ 0.00002 0.00003 -0.00008 0.00005 -0.00007 96 3S 1.05147 1.96774 3.26928 -1.56113 1.85201 97 3PX -0.09236 -0.09064 -0.21971 -0.27793 -0.05105 98 3PY -0.64802 -0.64056 -0.47782 0.28206 -0.36219 99 3PZ 0.00003 0.00006 -0.00005 -0.00018 -0.00004 100 4XX 0.63332 -0.60815 -1.24828 0.59735 -0.94684 101 4YY -0.25039 0.32499 -1.51162 0.72159 -1.26099 102 4ZZ -0.10350 -0.49862 -1.13532 0.54232 -0.65779 103 4XY -0.14786 0.15592 -0.04299 0.02412 -0.05282 104 4XZ 0.00025 -0.00012 -0.00001 -0.00005 -0.00013 105 4YZ -0.00010 0.00013 -0.00018 0.00000 -0.00016 106 12 N 1S -0.01282 -0.12531 0.03229 -0.41708 -0.25921 107 2S -0.07382 -0.15672 -0.04043 0.52251 0.54248 108 2PX -0.12190 0.08445 0.01625 0.04462 -0.02658 109 2PY 0.09558 -0.06607 0.02764 -0.03200 0.02056 110 2PZ 0.00012 0.00005 0.00003 -0.00025 -0.00017 111 3S 1.04939 1.96705 -0.27986 3.61047 1.85643 112 3PX -0.51443 -0.50908 -0.18062 -0.45457 -0.28846 113 3PY 0.40342 0.39883 -0.30057 0.32160 0.22589 114 3PZ 0.00022 0.00027 -0.00012 0.00022 0.00000 115 4XX 0.08163 -0.02473 0.12346 -1.55934 -1.14500 116 4YY 0.30188 -0.25756 0.11240 -1.48812 -1.06691 117 4ZZ -0.10249 -0.49831 0.09713 -1.25377 -0.65932 118 4XY 0.51620 -0.54498 -0.01251 0.16916 0.18354 119 4XZ -0.00001 -0.00004 -0.00012 -0.00018 -0.00021 120 4YZ 0.00018 -0.00006 -0.00011 0.00015 0.00009 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.22536 2 2S 0.23018 0.26910 3 3PX 0.00146 0.00131 0.00004 4 3PY 0.01032 0.00927 0.00007 0.00053 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 6 2 H 1S -0.01864 -0.03069 -0.00054 0.00039 0.00000 7 2S -0.01236 -0.02202 -0.00074 0.00025 0.00000 8 3PX 0.00055 0.00240 -0.00006 -0.00008 0.00000 9 3PY 0.00028 0.00192 -0.00002 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 11 3 H 1S -0.00529 -0.01861 0.00025 0.00025 0.00000 12 2S -0.01859 -0.04691 0.00067 0.00004 0.00000 13 3PX -0.00018 0.00012 0.00000 -0.00003 0.00000 14 3PY -0.00031 -0.00066 -0.00001 -0.00001 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 16 4 H 1S 0.00296 0.01437 0.00003 0.00022 0.00000 17 2S 0.00487 0.01835 0.00002 0.00011 0.00000 18 3PX 0.00004 0.00009 -0.00003 0.00000 0.00000 19 3PY 0.00028 0.00061 0.00000 -0.00001 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 21 5 H 1S -0.00529 -0.01860 -0.00018 0.00031 0.00000 22 2S -0.01861 -0.04691 -0.00063 0.00023 0.00000 23 3PX 0.00009 -0.00029 0.00001 0.00002 0.00000 24 3PY -0.00035 -0.00060 0.00001 -0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 26 6 H 1S -0.01865 -0.03070 0.00063 0.00022 0.00000 27 2S -0.01237 -0.02206 0.00078 0.00004 0.00000 28 3PX -0.00045 -0.00177 -0.00003 0.00009 0.00000 29 3PY 0.00042 0.00251 0.00003 -0.00003 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 31 7 B 1S -0.00697 -0.01033 -0.00006 0.00002 0.00000 32 2S 0.01247 0.03216 -0.00008 -0.00034 0.00000 33 2PX -0.00651 -0.01378 0.00029 -0.00062 0.00000 34 2PY -0.02583 -0.08239 0.00058 0.00074 0.00000 35 2PZ 0.00001 0.00004 0.00000 0.00000 0.00039 36 3S 0.02252 0.02959 0.00013 0.00062 0.00000 37 3PX -0.01084 -0.02214 -0.00038 -0.00011 0.00000 38 3PY -0.00997 -0.01230 0.00007 -0.00032 0.00000 39 3PZ 0.00001 0.00001 0.00000 0.00000 0.00016 40 4XX -0.00046 -0.00418 0.00007 0.00002 0.00000 41 4YY -0.00148 0.00208 -0.00015 -0.00013 0.00000 42 4ZZ -0.00025 -0.00172 0.00002 0.00005 0.00000 43 4XY 0.00263 0.00524 0.00013 0.00006 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00006 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00020 46 8 B 1S -0.00696 -0.01035 0.00007 0.00000 0.00000 47 2S 0.01246 0.03219 -0.00002 -0.00034 0.00000 48 2PX -0.00091 -0.00966 0.00034 0.00073 0.00000 49 2PY -0.02661 -0.08297 -0.00047 0.00070 0.00000 50 2PZ -0.00002 -0.00005 0.00000 0.00000 0.00039 51 3S 0.02251 0.02960 0.00005 0.00063 0.00000 52 3PX 0.00763 0.01782 -0.00036 0.00012 0.00000 53 3PY -0.01258 -0.01794 -0.00006 -0.00033 0.00000 54 3PZ -0.00001 -0.00001 0.00000 0.00000 0.00015 55 4XX -0.00175 -0.00612 0.00001 -0.00002 0.00000 56 4YY -0.00019 0.00402 0.00005 -0.00011 0.00000 57 4ZZ -0.00025 -0.00172 0.00000 0.00006 0.00000 58 4XY -0.00254 -0.00251 0.00014 -0.00014 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00021 61 9 B 1S -0.07497 -0.04050 -0.00045 -0.00316 0.00000 62 2S 0.10614 0.05351 0.00097 0.00688 0.00000 63 2PX -0.03353 -0.03839 0.00244 -0.00178 0.00000 64 2PY -0.23719 -0.27143 -0.00179 -0.00992 0.00000 65 2PZ 0.00001 0.00002 0.00000 0.00000 0.00235 66 3S 0.07059 0.04810 0.00055 0.00389 0.00000 67 3PX -0.00659 -0.00349 0.00020 -0.00046 0.00000 68 3PY -0.04668 -0.02469 -0.00046 -0.00302 0.00000 69 3PZ 0.00001 0.00001 0.00000 0.00000 0.00124 70 4XX -0.01258 -0.01917 0.00004 -0.00030 0.00000 71 4YY 0.01369 0.02004 -0.00004 0.00034 0.00000 72 4ZZ -0.00230 0.00108 -0.00004 -0.00025 0.00000 73 4XY 0.00438 0.00653 0.00035 0.00006 0.00000 74 4XZ 0.00000 0.00001 0.00000 0.00000 0.00002 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 76 10 N 1S 0.00841 0.01093 0.00084 -0.00028 0.00000 77 2S -0.02160 -0.02492 -0.00174 0.00013 0.00000 78 2PX -0.01385 -0.03566 -0.00214 -0.00045 0.00000 79 2PY 0.04073 0.13522 0.00043 -0.00190 0.00000 80 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00347 81 3S -0.03154 -0.04372 -0.00154 0.00014 0.00000 82 3PX 0.00677 -0.00530 -0.00076 0.00047 0.00000 83 3PY 0.02303 0.06531 0.00017 -0.00062 0.00000 84 3PZ -0.00001 -0.00001 0.00000 0.00000 0.00247 85 4XX -0.00421 -0.00628 0.00006 -0.00013 0.00000 86 4YY 0.00722 0.00897 0.00003 0.00025 0.00000 87 4ZZ 0.00007 0.00063 0.00002 -0.00005 0.00000 88 4XY -0.00305 -0.00193 0.00002 -0.00018 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00007 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 91 11 N 1S -0.00019 0.00284 0.00001 0.00007 0.00000 92 2S 0.00053 -0.00761 -0.00001 -0.00005 0.00000 93 2PX -0.00010 0.00171 -0.00097 0.00022 0.00000 94 2PY -0.00073 0.01171 0.00022 0.00055 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00166 96 3S 0.00769 0.01452 -0.00001 -0.00006 0.00000 97 3PX 0.00046 0.00102 -0.00057 0.00014 0.00000 98 3PY 0.00322 0.00708 0.00014 0.00041 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00153 100 4XX -0.00113 -0.00300 0.00000 0.00000 0.00000 101 4YY 0.00056 0.00271 0.00000 -0.00003 0.00000 102 4ZZ 0.00039 -0.00002 0.00001 0.00004 0.00000 103 4XY 0.00028 0.00095 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 106 12 N 1S 0.00842 0.01092 -0.00088 -0.00003 0.00000 107 2S -0.02160 -0.02491 0.00171 -0.00036 0.00000 108 2PX 0.02462 0.07183 -0.00211 0.00052 0.00000 109 2PY 0.03529 0.12003 -0.00036 -0.00192 0.00000 110 2PZ 0.00000 0.00001 0.00000 0.00000 0.00347 111 3S -0.03159 -0.04379 0.00152 -0.00030 0.00000 112 3PX -0.00009 0.02327 -0.00092 -0.00039 0.00000 113 3PY 0.02400 0.06126 -0.00008 -0.00046 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00247 115 4XX -0.00191 -0.00421 -0.00005 0.00000 0.00000 116 4YY 0.00493 0.00691 0.00000 0.00014 0.00000 117 4ZZ 0.00007 0.00063 -0.00004 -0.00004 0.00000 118 4XY 0.00610 0.00633 0.00010 0.00025 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 7 8 9 10 6 2 H 1S 0.20019 7 2S 0.13138 0.09559 8 3PX -0.00970 -0.00515 0.00082 9 3PY 0.00760 0.00404 -0.00027 0.00068 10 3PZ -0.00001 0.00000 0.00000 0.00000 0.00046 11 3 H 1S -0.01865 -0.01238 -0.00014 -0.00060 0.00000 12 2S -0.03071 -0.02207 -0.00129 -0.00279 0.00000 13 3PX -0.00051 -0.00042 0.00001 -0.00006 0.00000 14 3PY 0.00043 0.00066 0.00000 -0.00008 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 16 4 H 1S -0.01184 -0.01742 0.00050 0.00064 0.00000 17 2S -0.01742 -0.01930 0.00081 0.00064 0.00000 18 3PX 0.00081 0.00103 -0.00004 -0.00009 0.00000 19 3PY -0.00011 0.00010 0.00000 0.00005 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 21 5 H 1S 0.00297 0.00487 0.00022 -0.00017 0.00000 22 2S 0.01437 0.01836 0.00049 -0.00038 0.00000 23 3PX 0.00018 0.00009 -0.00002 -0.00001 0.00000 24 3PY -0.00014 -0.00007 -0.00001 -0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 26 6 H 1S -0.01183 -0.01742 -0.00050 -0.00064 0.00000 27 2S -0.01742 -0.01930 -0.00043 -0.00094 0.00000 28 3PX 0.00030 0.00015 0.00007 0.00003 0.00000 29 3PY -0.00076 -0.00102 -0.00006 -0.00005 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 31 7 B 1S -0.00230 -0.00213 0.00019 -0.00015 0.00000 32 2S 0.00116 0.00105 -0.00019 0.00015 0.00000 33 2PX 0.00283 0.00196 -0.00017 0.00031 0.00000 34 2PY -0.00223 -0.00157 0.00031 -0.00002 0.00000 35 2PZ -0.00002 -0.00003 0.00000 0.00000 -0.00224 36 3S 0.00271 0.00299 -0.00032 0.00025 0.00000 37 3PX 0.00947 0.01045 0.00048 0.00050 0.00000 38 3PY -0.00742 -0.00819 0.00050 0.00073 0.00000 39 3PZ -0.00001 -0.00001 0.00000 0.00000 -0.00138 40 4XX 0.00061 0.00099 -0.00001 -0.00011 0.00000 41 4YY 0.00040 0.00019 0.00005 0.00008 0.00000 42 4ZZ -0.00037 -0.00021 0.00002 -0.00002 0.00000 43 4XY -0.00049 -0.00184 -0.00014 0.00008 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 8 B 1S 0.01511 0.01562 -0.00096 -0.00096 0.00000 47 2S -0.02773 -0.02481 0.00235 0.00290 0.00000 48 2PX -0.00214 -0.00517 -0.00077 0.00114 0.00000 49 2PY 0.04393 0.05763 -0.00363 -0.00787 -0.00001 50 2PZ 0.00003 0.00003 -0.00001 0.00000 0.00474 51 3S -0.03445 -0.02198 0.00238 0.00015 0.00000 52 3PX 0.00866 0.00758 0.00114 0.00205 0.00000 53 3PY 0.01166 0.00865 -0.00143 -0.00088 0.00000 54 3PZ 0.00001 0.00001 0.00000 0.00000 0.00249 55 4XX -0.00204 0.00073 -0.00006 -0.00075 0.00000 56 4YY 0.00089 -0.00322 -0.00012 0.00087 0.00000 57 4ZZ 0.00073 0.00130 -0.00007 -0.00026 0.00000 58 4XY -0.01366 -0.01202 0.00020 -0.00017 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00008 60 4YZ -0.00001 -0.00001 0.00000 0.00000 -0.00079 61 9 B 1S 0.01509 0.01562 0.00070 0.00116 0.00000 62 2S -0.02770 -0.02480 -0.00225 -0.00297 0.00000 63 2PX -0.04315 -0.05718 -0.00688 -0.00514 0.00000 64 2PY -0.00844 -0.00882 -0.00037 -0.00175 0.00000 65 2PZ 0.00004 0.00003 0.00000 0.00000 0.00474 66 3S -0.03443 -0.02198 0.00043 -0.00235 0.00000 67 3PX -0.00923 -0.00657 -0.00090 -0.00194 0.00000 68 3PY -0.01120 -0.00943 0.00154 0.00117 0.00000 69 3PZ 0.00001 0.00001 0.00000 0.00000 0.00249 70 4XX 0.00623 0.00185 -0.00086 -0.00001 0.00000 71 4YY -0.00738 -0.00435 0.00071 0.00016 0.00000 72 4ZZ 0.00073 0.00130 0.00023 0.00013 0.00000 73 4XY -0.01129 -0.01169 -0.00024 -0.00022 0.00000 74 4XZ 0.00001 0.00001 0.00000 0.00000 0.00075 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00027 76 10 N 1S -0.00787 -0.00679 -0.00040 -0.00017 0.00000 77 2S 0.01751 0.01489 0.00089 0.00056 0.00000 78 2PX 0.02730 0.03781 0.00171 0.00092 0.00000 79 2PY -0.01423 -0.01655 -0.00147 -0.00040 0.00000 80 2PZ -0.00003 -0.00005 0.00000 0.00000 -0.00201 81 3S 0.03316 0.02337 -0.00072 0.00032 0.00000 82 3PX 0.01777 0.02051 0.00002 0.00013 0.00000 83 3PY -0.01042 -0.01034 0.00013 0.00049 0.00000 84 3PZ -0.00002 -0.00004 0.00000 0.00000 -0.00213 85 4XX -0.00170 -0.00203 -0.00013 -0.00013 0.00000 86 4YY -0.00059 -0.00010 0.00011 0.00008 0.00000 87 4ZZ 0.00009 0.00018 0.00000 0.00003 0.00000 88 4XY 0.00034 -0.00011 -0.00005 0.00002 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00013 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00014 91 11 N 1S -0.00787 -0.00680 0.00007 0.00043 0.00000 92 2S 0.01752 0.01491 -0.00033 -0.00100 0.00000 93 2PX 0.02039 0.02521 -0.00014 -0.00193 0.00000 94 2PY -0.02311 -0.03277 0.00046 0.00146 0.00000 95 2PZ -0.00001 -0.00002 0.00000 0.00000 -0.00201 96 3S 0.03319 0.02342 -0.00048 0.00062 0.00000 97 3PX 0.01441 0.01500 0.00040 0.00022 0.00000 98 3PY -0.01478 -0.01746 0.00022 0.00010 0.00000 99 3PZ -0.00001 -0.00002 0.00000 0.00000 -0.00213 100 4XX -0.00079 -0.00017 -0.00003 -0.00013 0.00000 101 4YY -0.00150 -0.00196 0.00008 0.00016 0.00000 102 4ZZ 0.00009 0.00018 -0.00003 -0.00001 0.00000 103 4XY 0.00060 0.00042 -0.00007 -0.00003 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00017 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 106 12 N 1S -0.04728 -0.00632 0.00564 -0.00442 0.00000 107 2S 0.09770 0.01049 -0.01185 0.00928 -0.00001 108 2PX 0.21838 0.16236 -0.00200 0.01417 -0.00001 109 2PY -0.17105 -0.12713 0.01417 0.00499 0.00001 110 2PZ 0.00012 0.00009 -0.00001 0.00001 0.01627 111 3S 0.11656 0.02470 -0.01234 0.00967 -0.00001 112 3PX 0.10288 0.07435 -0.00175 0.00616 -0.00001 113 3PY -0.08055 -0.05818 0.00616 0.00129 0.00001 114 3PZ 0.00008 0.00007 -0.00001 0.00001 0.01215 115 4XX 0.00242 0.00248 -0.00012 -0.00014 0.00000 116 4YY -0.00079 0.00008 0.00021 0.00007 0.00000 117 4ZZ -0.00570 -0.00238 0.00046 -0.00036 0.00000 118 4XY -0.00752 -0.00562 0.00020 -0.00022 0.00000 119 4XZ 0.00001 0.00001 0.00000 0.00000 -0.00013 120 4YZ -0.00001 -0.00001 0.00000 0.00000 0.00010 11 12 13 14 15 11 3 H 1S 0.22535 12 2S 0.23017 0.26907 13 3PX -0.00967 -0.00869 0.00047 14 3PY -0.00390 -0.00350 0.00018 0.00010 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 16 4 H 1S -0.01863 -0.03068 -0.00006 -0.00067 0.00000 17 2S -0.01234 -0.02201 0.00015 -0.00077 0.00000 18 3PX -0.00052 -0.00286 -0.00006 0.00002 0.00000 19 3PY 0.00034 0.00112 0.00008 -0.00001 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 21 5 H 1S -0.00530 -0.01861 -0.00034 0.00010 0.00000 22 2S -0.01860 -0.04691 -0.00037 0.00056 0.00000 23 3PX 0.00036 0.00051 -0.00002 0.00000 0.00000 24 3PY 0.00000 0.00043 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 26 6 H 1S 0.00296 0.01437 -0.00021 -0.00008 0.00000 27 2S 0.00487 0.01835 -0.00011 -0.00004 0.00000 28 3PX -0.00026 -0.00057 -0.00002 0.00000 0.00000 29 3PY -0.00011 -0.00023 0.00000 -0.00003 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 31 7 B 1S -0.00696 -0.01035 -0.00003 0.00006 0.00000 32 2S 0.01246 0.03218 0.00031 0.00015 0.00000 33 2PX 0.02349 0.07667 0.00072 0.00069 0.00000 34 2PY 0.01252 0.03315 -0.00051 0.00031 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00039 36 3S 0.02250 0.02959 -0.00057 -0.00027 0.00000 37 3PX 0.00707 0.00663 -0.00031 0.00009 0.00000 38 3PY 0.01290 0.02441 -0.00009 -0.00038 0.00000 39 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00016 40 4XX -0.00248 -0.00040 0.00009 0.00022 0.00000 41 4YY 0.00054 -0.00170 -0.00001 -0.00011 0.00000 42 4ZZ -0.00025 -0.00172 -0.00005 -0.00003 0.00000 43 4XY 0.00205 0.00632 0.00000 -0.00006 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00018 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00011 46 8 B 1S -0.07496 -0.04051 0.00296 0.00119 0.00000 47 2S 0.10615 0.05353 -0.00644 -0.00260 0.00000 48 2PX 0.22216 0.25423 -0.00837 -0.00446 0.00000 49 2PY 0.08955 0.10247 -0.00446 0.00090 0.00000 50 2PZ 0.00010 0.00011 0.00000 0.00000 0.00234 51 3S 0.07060 0.04811 -0.00364 -0.00147 0.00000 52 3PX 0.04374 0.02315 -0.00261 -0.00116 0.00000 53 3PY 0.01762 0.00930 -0.00116 -0.00020 0.00000 54 3PZ 0.00003 0.00002 0.00000 0.00000 0.00124 55 4XX 0.01041 0.01514 -0.00031 0.00010 0.00000 56 4YY -0.00930 -0.01427 0.00028 -0.00012 0.00000 57 4ZZ -0.00230 0.00108 0.00024 0.00010 0.00000 58 4XY 0.01095 0.01634 -0.00014 -0.00033 0.00000 59 4XZ 0.00001 0.00001 0.00000 0.00000 -0.00016 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 61 9 B 1S -0.00697 -0.01033 0.00002 -0.00006 0.00000 62 2S 0.01247 0.03215 0.00033 0.00010 0.00000 63 2PX 0.02562 0.07823 0.00061 -0.00040 0.00000 64 2PY 0.00728 0.02926 0.00080 0.00042 0.00000 65 2PZ -0.00002 -0.00004 0.00000 0.00000 0.00039 66 3S 0.02252 0.02960 -0.00060 -0.00020 0.00000 67 3PX 0.01405 0.02171 -0.00035 -0.00005 0.00000 68 3PY -0.00441 -0.01303 0.00013 -0.00035 0.00000 69 3PZ -0.00001 -0.00002 0.00000 0.00000 0.00016 70 4XX 0.00075 0.00444 0.00004 0.00002 0.00000 71 4YY -0.00269 -0.00654 0.00010 -0.00005 0.00000 72 4ZZ -0.00025 -0.00172 -0.00005 -0.00001 0.00000 73 4XY -0.00183 0.00051 0.00018 -0.00010 0.00000 74 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00020 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 76 10 N 1S -0.00019 0.00284 -0.00006 -0.00002 0.00000 77 2S 0.00053 -0.00762 0.00005 0.00002 0.00000 78 2PX 0.00068 -0.01099 0.00036 0.00055 0.00000 79 2PY 0.00028 -0.00439 0.00055 -0.00078 0.00000 80 2PZ 0.00001 0.00003 0.00000 0.00000 -0.00166 81 3S 0.00770 0.01452 0.00006 0.00002 0.00000 82 3PX -0.00302 -0.00664 0.00029 0.00035 0.00000 83 3PY -0.00121 -0.00266 0.00035 -0.00044 0.00000 84 3PZ 0.00001 0.00002 0.00000 0.00000 -0.00153 85 4XX 0.00035 0.00199 0.00002 0.00001 0.00000 86 4YY -0.00092 -0.00229 0.00000 0.00000 0.00000 87 4ZZ 0.00039 -0.00002 -0.00004 -0.00001 0.00000 88 4XY 0.00071 0.00238 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 91 11 N 1S 0.00842 0.01091 0.00047 -0.00075 0.00000 92 2S -0.02160 -0.02490 -0.00054 0.00166 0.00000 93 2PX -0.04288 -0.13986 -0.00190 0.00048 0.00000 94 2PY 0.00368 0.00218 -0.00039 -0.00213 0.00000 95 2PZ -0.00002 -0.00006 0.00000 0.00000 0.00347 96 3S -0.03160 -0.04379 -0.00050 0.00146 0.00000 97 3PX -0.02075 -0.06470 -0.00078 0.00016 0.00000 98 3PY -0.01206 -0.01046 0.00047 -0.00060 0.00000 99 3PZ -0.00002 -0.00004 0.00000 0.00000 0.00247 100 4XX 0.00779 0.00887 -0.00029 -0.00010 0.00000 101 4YY -0.00477 -0.00617 0.00019 -0.00002 0.00000 102 4ZZ 0.00007 0.00063 0.00005 -0.00001 0.00000 103 4XY 0.00037 0.00239 0.00006 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00006 106 12 N 1S 0.00841 0.01093 -0.00018 0.00087 0.00000 107 2S -0.02160 -0.02493 0.00076 -0.00157 0.00000 108 2PX -0.02835 -0.09927 -0.00197 -0.00033 0.00000 109 2PY -0.03236 -0.09845 0.00055 -0.00206 0.00000 110 2PZ -0.00002 -0.00005 0.00000 0.00000 0.00347 111 3S -0.03152 -0.04369 0.00065 -0.00140 0.00000 112 3PX -0.02334 -0.05392 -0.00038 0.00005 0.00000 113 3PY -0.00563 -0.03721 -0.00025 -0.00100 0.00000 114 3PZ -0.00001 -0.00004 0.00000 0.00000 0.00247 115 4XX 0.00208 0.00372 -0.00004 0.00004 0.00000 116 4YY 0.00094 -0.00102 -0.00011 -0.00002 0.00000 117 4ZZ 0.00007 0.00063 0.00003 0.00004 0.00000 118 4XY 0.00724 0.00859 -0.00023 -0.00016 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 16 17 18 19 20 16 4 H 1S 0.20018 17 2S 0.13137 0.09558 18 3PX -0.00173 -0.00092 0.00048 19 3PY -0.01221 -0.00648 0.00008 0.00102 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00046 21 5 H 1S -0.01864 -0.01237 0.00059 0.00018 0.00000 22 2S -0.03069 -0.02206 0.00306 0.00027 0.00000 23 3PX -0.00012 -0.00036 -0.00008 -0.00006 0.00000 24 3PY -0.00066 -0.00070 0.00000 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 26 6 H 1S -0.01183 -0.01742 -0.00081 0.00012 0.00000 27 2S -0.01742 -0.01929 -0.00096 0.00038 0.00000 28 3PX -0.00031 -0.00060 -0.00001 0.00001 0.00000 29 3PY 0.00076 0.00084 0.00011 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 31 7 B 1S 0.01511 0.01562 0.00131 -0.00035 0.00000 32 2S -0.02773 -0.02480 -0.00368 0.00058 0.00000 33 2PX -0.03699 -0.04732 -0.00717 -0.00007 0.00000 34 2PY -0.02383 -0.03329 -0.00484 -0.00146 0.00000 35 2PZ 0.00002 0.00001 0.00000 0.00000 0.00474 36 3S -0.03444 -0.02198 -0.00132 0.00199 0.00000 37 3PX -0.01442 -0.01127 -0.00011 0.00071 0.00000 38 3PY 0.00166 0.00223 -0.00276 0.00037 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00249 40 4XX -0.01009 -0.01125 -0.00031 -0.00013 0.00000 41 4YY 0.00894 0.00875 0.00030 -0.00008 0.00000 42 4ZZ 0.00073 0.00130 0.00026 0.00007 0.00000 43 4XY 0.00829 0.00403 -0.00071 -0.00056 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00072 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00033 46 8 B 1S 0.01509 0.01561 -0.00136 0.00003 0.00000 47 2S -0.02769 -0.02478 0.00369 -0.00046 0.00000 48 2PX 0.02888 0.03623 -0.00542 0.00121 0.00000 49 2PY -0.03316 -0.04510 0.00598 -0.00321 0.00000 50 2PZ 0.00001 0.00001 0.00000 0.00000 0.00473 51 3S -0.03445 -0.02199 0.00182 0.00154 0.00000 52 3PX 0.01435 0.01148 0.00048 -0.00075 0.00000 53 3PY -0.00238 -0.00096 0.00274 -0.00022 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00249 55 4XX -0.01245 -0.01156 -0.00002 0.00015 0.00000 56 4YY 0.01129 0.00906 -0.00003 -0.00035 0.00000 57 4ZZ 0.00073 0.00130 -0.00023 0.00014 0.00000 58 4XY -0.00115 0.00275 -0.00062 0.00069 0.00000 59 4XZ -0.00001 0.00000 0.00000 0.00000 -0.00060 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00051 61 9 B 1S -0.00230 -0.00213 0.00003 0.00024 0.00000 62 2S 0.00117 0.00105 -0.00003 -0.00024 0.00000 63 2PX 0.00052 0.00039 0.00021 -0.00009 0.00000 64 2PY 0.00357 0.00249 -0.00009 -0.00040 0.00000 65 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00224 66 3S 0.00272 0.00299 -0.00006 -0.00041 0.00000 67 3PX 0.00170 0.00187 0.00110 -0.00014 0.00000 68 3PY 0.01192 0.01315 -0.00014 0.00011 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00138 70 4XX 0.00008 -0.00099 -0.00004 -0.00011 0.00000 71 4YY 0.00092 0.00217 0.00005 0.00016 0.00000 72 4ZZ -0.00037 -0.00021 0.00000 0.00003 0.00000 73 4XY 0.00014 0.00053 -0.00010 0.00006 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.00787 -0.00680 -0.00040 -0.00015 0.00000 77 2S 0.01752 0.01490 0.00103 0.00021 0.00000 78 2PX 0.00981 0.01576 0.00042 -0.00013 0.00000 79 2PY 0.02920 0.03818 0.00225 0.00089 0.00000 80 2PZ -0.00002 -0.00004 0.00000 0.00000 -0.00201 81 3S 0.03318 0.02341 -0.00030 -0.00073 0.00000 82 3PX 0.00560 0.00763 0.00037 -0.00024 0.00000 83 3PY 0.01985 0.02170 -0.00024 0.00014 0.00000 84 3PZ -0.00002 -0.00003 0.00000 0.00000 -0.00213 85 4XX -0.00087 -0.00120 -0.00005 -0.00003 0.00000 86 4YY -0.00142 -0.00093 0.00001 0.00006 0.00000 87 4ZZ 0.00009 0.00018 0.00002 -0.00002 0.00000 88 4XY -0.00066 -0.00111 -0.00019 -0.00001 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00019 91 11 N 1S -0.04728 -0.00633 0.00101 0.00709 0.00000 92 2S 0.09772 0.01051 -0.00212 -0.01490 -0.00001 93 2PX 0.03894 0.02891 0.01551 -0.00406 0.00000 94 2PY 0.27463 0.20416 -0.00406 -0.01252 -0.00001 95 2PZ 0.00008 0.00005 0.00000 -0.00001 0.01627 96 3S 0.11656 0.02469 -0.00220 -0.01552 -0.00001 97 3PX 0.01831 0.01320 0.00586 -0.00176 0.00000 98 3PY 0.12937 0.09348 -0.00177 -0.00632 -0.00001 99 3PZ 0.00004 0.00003 0.00000 -0.00001 0.01215 100 4XX -0.00562 -0.00354 -0.00001 0.00032 0.00000 101 4YY 0.00726 0.00609 0.00003 -0.00020 0.00000 102 4ZZ -0.00570 -0.00238 0.00008 0.00058 0.00000 103 4XY 0.00215 0.00161 -0.00022 -0.00005 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 105 4YZ 0.00001 0.00001 0.00000 0.00000 -0.00016 106 12 N 1S -0.00787 -0.00679 0.00035 -0.00026 0.00000 107 2S 0.01751 0.01489 -0.00093 0.00049 0.00000 108 2PX -0.00133 -0.00458 -0.00011 0.00042 0.00000 109 2PY 0.03074 0.04100 -0.00197 0.00142 0.00000 110 2PZ 0.00001 0.00001 0.00000 0.00000 -0.00201 111 3S 0.03316 0.02338 0.00008 -0.00079 0.00000 112 3PX 0.00013 -0.00131 0.00048 0.00014 0.00000 113 3PY 0.02059 0.02292 0.00014 0.00003 0.00000 114 3PZ 0.00001 0.00001 0.00000 0.00000 -0.00213 115 4XX -0.00061 -0.00067 -0.00004 -0.00001 0.00000 116 4YY -0.00168 -0.00146 0.00009 0.00002 0.00000 117 4ZZ 0.00009 0.00018 -0.00003 -0.00002 0.00000 118 4XY 0.00039 0.00102 -0.00016 0.00008 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00006 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 21 22 23 24 25 21 5 H 1S 0.22534 22 2S 0.23020 0.26917 23 3PX 0.00821 0.00737 0.00035 24 3PY -0.00642 -0.00577 -0.00025 0.00022 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 26 6 H 1S -0.01865 -0.03067 0.00061 0.00028 0.00000 27 2S -0.01236 -0.02201 0.00059 0.00052 0.00000 28 3PX -0.00004 0.00047 0.00002 -0.00003 0.00000 29 3PY -0.00062 -0.00304 0.00003 -0.00009 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 31 7 B 1S -0.07495 -0.04048 -0.00251 0.00197 0.00000 32 2S 0.10612 0.05349 0.00547 -0.00428 0.00000 33 2PX -0.18864 -0.21590 -0.00528 0.00624 0.00000 34 2PY 0.14760 0.16898 0.00624 -0.00219 0.00000 35 2PZ -0.00006 -0.00006 0.00000 0.00000 0.00234 36 3S 0.07062 0.04815 0.00309 -0.00242 0.00000 37 3PX -0.03712 -0.01963 -0.00181 0.00163 0.00000 38 3PY 0.02904 0.01537 0.00163 -0.00100 0.00000 39 3PZ -0.00001 0.00000 0.00000 0.00000 0.00124 40 4XX 0.00385 0.00534 0.00026 0.00017 0.00000 41 4YY -0.00273 -0.00447 -0.00023 -0.00020 0.00000 42 4ZZ -0.00230 0.00108 -0.00020 0.00016 0.00000 43 4XY -0.01533 -0.02288 -0.00023 0.00029 0.00000 44 4XZ 0.00000 0.00001 0.00000 0.00000 0.00014 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00011 46 8 B 1S -0.00697 -0.01032 0.00005 0.00005 0.00000 47 2S 0.01247 0.03214 -0.00025 0.00023 0.00000 48 2PX -0.01912 -0.06445 0.00064 -0.00079 0.00000 49 2PY 0.01855 0.05312 0.00041 0.00039 0.00000 50 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00039 51 3S 0.02253 0.02962 0.00047 -0.00042 0.00000 52 3PX -0.00322 0.00040 -0.00031 -0.00011 0.00000 53 3PY 0.01438 0.02532 0.00007 -0.00038 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 55 4XX -0.00320 -0.00341 -0.00002 0.00024 0.00000 56 4YY 0.00126 0.00132 -0.00003 -0.00011 0.00000 57 4ZZ -0.00025 -0.00172 0.00004 -0.00004 0.00000 58 4XY -0.00081 -0.00575 0.00002 -0.00006 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00014 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00016 61 9 B 1S -0.00696 -0.01035 -0.00003 -0.00006 0.00000 62 2S 0.01247 0.03218 -0.00029 0.00019 0.00000 63 2PX -0.02260 -0.06705 0.00049 0.00038 0.00000 64 2PY 0.01409 0.04983 -0.00082 0.00054 0.00000 65 2PZ 0.00001 0.00003 0.00000 0.00000 0.00039 66 3S 0.02252 0.02962 0.00052 -0.00036 0.00000 67 3PX -0.01472 -0.02446 -0.00037 0.00006 0.00000 68 3PY -0.00032 -0.00645 -0.00012 -0.00033 0.00000 69 3PZ 0.00001 0.00001 0.00000 0.00000 0.00016 70 4XX 0.00133 0.00337 0.00006 0.00005 0.00000 71 4YY -0.00327 -0.00547 -0.00019 -0.00003 0.00000 72 4ZZ -0.00025 -0.00172 0.00005 -0.00002 0.00000 73 4XY 0.00049 -0.00381 0.00015 0.00002 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00018 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 76 10 N 1S 0.00842 0.01093 0.00041 0.00078 0.00000 77 2S -0.02160 -0.02494 -0.00116 -0.00130 0.00000 78 2PX 0.01826 0.06802 -0.00203 0.00032 0.00000 79 2PY -0.03897 -0.12226 -0.00056 -0.00200 0.00000 80 2PZ 0.00001 0.00004 0.00000 0.00000 0.00347 81 3S -0.03162 -0.04385 -0.00101 -0.00117 0.00000 82 3PX 0.02083 0.04141 -0.00037 -0.00024 0.00000 83 3PY -0.01194 -0.05081 0.00007 -0.00100 0.00000 84 3PZ 0.00001 0.00003 0.00000 0.00000 0.00247 85 4XX -0.00135 -0.00062 -0.00003 0.00012 0.00000 86 4YY 0.00437 0.00331 0.00018 -0.00015 0.00000 87 4ZZ 0.00007 0.00063 -0.00002 0.00005 0.00000 88 4XY -0.00647 -0.00872 -0.00013 0.00016 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 91 11 N 1S 0.00841 0.01094 -0.00066 -0.00059 0.00000 92 2S -0.02160 -0.02495 0.00098 0.00144 0.00000 93 2PX 0.04220 0.13492 -0.00194 -0.00054 0.00000 94 2PY -0.00836 -0.03670 0.00034 -0.00209 0.00000 95 2PZ 0.00002 0.00005 0.00000 0.00000 0.00347 96 3S -0.03155 -0.04375 0.00089 0.00126 0.00000 97 3PX 0.01657 0.05923 -0.00093 -0.00007 0.00000 98 3PY -0.01737 -0.02806 -0.00037 -0.00045 0.00000 99 3PZ 0.00001 0.00003 0.00000 0.00000 0.00247 100 4XX 0.00665 0.00661 0.00024 -0.00017 0.00000 101 4YY -0.00364 -0.00391 -0.00018 0.00003 0.00000 102 4ZZ 0.00007 0.00063 -0.00005 0.00000 0.00000 103 4XY -0.00419 -0.00666 -0.00009 0.00004 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00006 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 106 12 N 1S -0.00019 0.00284 0.00005 -0.00004 0.00000 107 2S 0.00053 -0.00762 -0.00004 0.00003 0.00000 108 2PX -0.00058 0.00930 -0.00002 -0.00077 0.00000 109 2PY 0.00045 -0.00732 -0.00077 -0.00040 0.00000 110 2PZ -0.00001 -0.00003 0.00000 0.00000 -0.00166 111 3S 0.00768 0.01451 -0.00005 0.00004 0.00000 112 3PX 0.00256 0.00563 0.00004 -0.00049 0.00000 113 3PY -0.00201 -0.00443 -0.00049 -0.00020 0.00000 114 3PZ 0.00000 -0.00002 0.00000 0.00000 -0.00153 115 4XX -0.00008 0.00056 -0.00001 0.00001 0.00000 116 4YY -0.00050 -0.00086 -0.00001 0.00000 0.00000 117 4ZZ 0.00039 -0.00002 0.00003 -0.00002 0.00000 118 4XY -0.00099 -0.00333 0.00001 -0.00001 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 26 27 28 29 30 26 6 H 1S 0.20019 27 2S 0.13137 0.09556 28 3PX 0.01144 0.00607 0.00095 29 3PY 0.00461 0.00244 0.00020 0.00055 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00046 31 7 B 1S 0.01510 0.01562 0.00065 -0.00119 0.00000 32 2S -0.02771 -0.02480 -0.00145 0.00343 0.00000 33 2PX 0.01426 0.02094 -0.00065 -0.00322 0.00000 34 2PY 0.04160 0.05392 0.00154 -0.00798 0.00000 35 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00474 36 3S -0.03443 -0.02198 -0.00225 0.00080 0.00000 37 3PX -0.00507 -0.00487 0.00082 -0.00254 0.00000 38 3PY 0.01359 0.01039 0.00094 -0.00056 0.00000 39 3PZ -0.00001 -0.00001 0.00000 0.00000 0.00249 40 4XX 0.00449 0.00597 0.00000 -0.00057 0.00000 41 4YY -0.00564 -0.00847 0.00020 0.00063 0.00000 42 4ZZ 0.00073 0.00130 -0.00001 -0.00027 0.00000 43 4XY 0.01245 0.00894 0.00036 0.00057 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00014 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00078 46 8 B 1S -0.00230 -0.00213 -0.00022 -0.00009 0.00000 47 2S 0.00116 0.00105 0.00022 0.00009 0.00000 48 2PX -0.00335 -0.00234 -0.00033 -0.00022 0.00000 49 2PY -0.00134 -0.00092 -0.00022 0.00013 0.00000 50 2PZ 0.00001 0.00002 0.00000 0.00000 -0.00224 51 3S 0.00271 0.00298 0.00038 0.00015 0.00000 52 3PX -0.01116 -0.01231 0.00023 -0.00036 0.00000 53 3PY -0.00450 -0.00496 -0.00036 0.00098 0.00000 54 3PZ 0.00001 0.00001 0.00000 0.00000 -0.00138 55 4XX 0.00081 0.00177 -0.00009 -0.00011 0.00000 56 4YY 0.00019 -0.00059 0.00005 0.00009 0.00000 57 4ZZ -0.00037 -0.00021 -0.00002 -0.00001 0.00000 58 4XY 0.00035 0.00132 -0.00014 0.00003 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 9 B 1S 0.01511 0.01562 -0.00035 0.00131 0.00000 62 2S -0.02772 -0.02480 0.00134 -0.00348 0.00000 63 2PX 0.03912 0.05249 -0.00502 0.00608 0.00000 64 2PY -0.02011 -0.02433 0.00131 -0.00362 0.00000 65 2PZ -0.00002 -0.00002 0.00000 0.00000 0.00474 66 3S -0.03446 -0.02199 -0.00106 -0.00214 0.00000 67 3PX 0.00577 0.00370 -0.00064 0.00246 0.00000 68 3PY -0.01334 -0.01090 -0.00102 0.00090 0.00000 69 3PZ -0.00001 0.00000 0.00000 0.00000 0.00249 70 4XX 0.01040 0.00678 0.00064 -0.00008 0.00000 71 4YY -0.01155 -0.00927 -0.00045 0.00017 0.00000 72 4ZZ 0.00073 0.00130 -0.00019 0.00019 0.00000 73 4XY 0.00537 0.00799 -0.00059 0.00042 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00064 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00046 76 10 N 1S -0.04728 -0.00633 -0.00664 -0.00267 0.00000 77 2S 0.09772 0.01051 0.01396 0.00562 0.00000 78 2PX -0.25730 -0.19125 -0.00902 -0.01011 0.00000 79 2PY -0.10363 -0.07704 -0.01012 0.01202 0.00000 80 2PZ 0.00002 0.00000 0.00000 0.00000 0.01628 81 3S 0.11657 0.02470 0.01454 0.00586 0.00000 82 3PX -0.12119 -0.08756 -0.00480 -0.00440 0.00000 83 3PY -0.04883 -0.03530 -0.00440 0.00434 0.00000 84 3PZ 0.00000 -0.00001 0.00000 0.00000 0.01215 85 4XX 0.00565 0.00489 0.00017 -0.00007 0.00000 86 4YY -0.00402 -0.00234 -0.00028 0.00003 0.00000 87 4ZZ -0.00570 -0.00237 -0.00055 -0.00022 0.00000 88 4XY 0.00536 0.00401 0.00014 0.00023 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00015 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00006 91 11 N 1S -0.00787 -0.00679 0.00005 0.00043 0.00000 92 2S 0.01751 0.01489 0.00004 -0.00105 0.00000 93 2PX -0.02596 -0.03322 0.00037 0.00224 0.00000 94 2PY -0.01652 -0.02445 -0.00014 0.00094 0.00000 95 2PZ 0.00000 0.00001 0.00000 0.00000 -0.00201 96 3S 0.03315 0.02337 0.00064 0.00047 0.00000 97 3PX -0.01790 -0.01920 0.00026 -0.00027 0.00000 98 3PY -0.01018 -0.01259 -0.00027 0.00024 0.00000 99 3PZ 0.00000 0.00001 0.00000 0.00000 -0.00213 100 4XX -0.00112 -0.00050 -0.00003 -0.00009 0.00000 101 4YY -0.00117 -0.00163 0.00000 0.00013 0.00000 102 4ZZ 0.00009 0.00018 0.00003 -0.00002 0.00000 103 4XY -0.00073 -0.00091 -0.00005 0.00014 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00019 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 106 12 N 1S -0.00787 -0.00680 0.00033 -0.00027 0.00000 107 2S 0.01752 0.01490 -0.00070 0.00078 0.00000 108 2PX -0.03020 -0.04095 0.00169 -0.00152 0.00000 109 2PY -0.00610 -0.00543 0.00087 -0.00038 0.00000 110 2PZ 0.00002 0.00003 0.00000 0.00000 -0.00201 111 3S 0.03318 0.02341 0.00078 0.00011 0.00000 112 3PX -0.01999 -0.02261 -0.00001 0.00002 0.00000 113 3PY -0.00508 -0.00425 0.00002 0.00052 0.00000 114 3PZ 0.00002 0.00002 0.00000 0.00000 -0.00213 115 4XX -0.00178 -0.00182 0.00005 -0.00014 0.00000 116 4YY -0.00051 -0.00030 -0.00005 0.00009 0.00000 117 4ZZ 0.00009 0.00018 0.00001 0.00003 0.00000 118 4XY 0.00006 0.00069 -0.00010 0.00008 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00016 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00010 31 32 33 34 35 31 7 B 1S 2.05058 32 2S -0.00902 0.20615 33 2PX 0.01265 -0.00169 0.33469 34 2PY -0.00993 0.00138 -0.01466 0.32733 35 2PZ 0.00000 0.00001 0.00004 -0.00006 0.11404 36 3S -0.08147 0.09516 -0.02170 0.01699 0.00000 37 3PX 0.02556 -0.04096 0.04667 0.01071 0.00000 38 3PY -0.01999 0.03204 0.01067 0.05192 0.00000 39 3PZ 0.00001 -0.00001 0.00000 0.00001 0.06019 40 4XX -0.02123 0.00253 0.01519 0.02105 0.00000 41 4YY -0.02120 0.00356 -0.01008 -0.02506 0.00000 42 4ZZ -0.01414 -0.01289 -0.00445 0.00348 0.00000 43 4XY 0.00006 0.00244 0.02022 -0.00641 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00679 45 4YZ 0.00000 0.00000 0.00001 0.00001 -0.00530 46 8 B 1S -0.00262 0.00819 0.01552 0.00384 0.00000 47 2S 0.00819 -0.01628 -0.03311 -0.01090 0.00000 48 2PX -0.01385 0.02879 0.04482 0.02056 -0.00001 49 2PY 0.00800 -0.01967 -0.03477 -0.00448 0.00000 50 2PZ -0.00001 0.00001 0.00002 0.00002 0.02190 51 3S 0.00112 0.00119 -0.03115 0.00442 0.00001 52 3PX -0.00401 -0.00994 -0.01218 -0.01187 -0.00001 53 3PY 0.00169 -0.01304 -0.05215 -0.02293 0.00000 54 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00912 55 4XX -0.00254 0.00644 0.01652 0.00230 0.00000 56 4YY 0.00230 -0.00444 -0.00951 -0.00177 0.00000 57 4ZZ -0.00032 0.00097 0.00099 0.00095 0.00000 58 4XY -0.00122 0.00287 0.00301 0.00246 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00694 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00719 61 9 B 1S -0.00262 0.00819 0.00000 -0.01599 0.00001 62 2S 0.00819 -0.01628 0.00264 0.03477 -0.00002 63 2PX -0.01109 0.02600 0.00169 -0.04546 0.00003 64 2PY 0.01152 -0.02322 0.00987 0.03866 -0.00003 65 2PZ 0.00001 -0.00001 -0.00001 0.00003 0.02192 66 3S 0.00112 0.00118 -0.01178 0.02916 -0.00001 67 3PX -0.00259 0.01023 -0.00740 -0.05093 0.00002 68 3PY 0.00353 0.01273 -0.01072 -0.02769 0.00001 69 3PZ 0.00000 -0.00001 -0.00001 0.00002 0.00910 70 4XX 0.00251 -0.00497 0.00024 0.00957 -0.00001 71 4YY -0.00275 0.00698 0.00093 -0.01651 0.00001 72 4ZZ -0.00032 0.00097 -0.00069 -0.00119 0.00000 73 4XY 0.00023 -0.00039 -0.00209 0.00396 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00864 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00501 76 10 N 1S 0.01893 -0.02619 0.00605 0.06565 -0.00002 77 2S -0.03561 0.05026 -0.01282 -0.14177 0.00005 78 2PX -0.00959 0.01245 0.01937 -0.02382 0.00001 79 2PY -0.09100 0.16000 -0.04184 -0.31730 0.00012 80 2PZ 0.00003 -0.00004 0.00000 0.00014 0.16943 81 3S -0.04628 0.04941 0.00731 -0.12788 0.00005 82 3PX -0.01333 0.01140 -0.00539 -0.00468 0.00001 83 3PY -0.04996 0.07389 -0.00745 -0.11594 0.00005 84 3PZ 0.00002 -0.00002 -0.00001 0.00007 0.12012 85 4XX 0.00206 -0.00427 0.00265 0.00611 0.00000 86 4YY -0.00246 0.00515 -0.00283 0.00010 0.00000 87 4ZZ 0.00226 -0.00194 -0.00006 0.00235 -0.00001 88 4XY 0.00019 0.00053 0.00879 -0.00298 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00146 90 4YZ 0.00000 0.00000 0.00000 0.00001 0.00318 91 11 N 1S 0.01895 -0.02623 -0.06232 -0.02166 0.00000 92 2S -0.03565 0.05033 0.13462 0.04653 -0.00001 93 2PX 0.08607 -0.15240 -0.28258 -0.11659 -0.00005 94 2PY 0.03116 -0.05051 -0.09851 -0.01527 -0.00001 95 2PZ 0.00001 -0.00004 -0.00007 0.00002 0.16964 96 3S -0.04631 0.04945 0.12582 0.02363 -0.00003 97 3PX 0.04531 -0.06901 -0.10669 -0.03254 -0.00004 98 3PY 0.02493 -0.02878 -0.02968 -0.01454 -0.00001 99 3PZ 0.00000 -0.00002 -0.00003 0.00003 0.12028 100 4XX -0.00227 0.00439 -0.00306 0.00549 0.00000 101 4YY 0.00188 -0.00352 -0.00302 -0.00681 0.00000 102 4ZZ 0.00226 -0.00194 -0.00230 -0.00051 0.00000 103 4XY -0.00104 0.00301 0.00564 -0.00510 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00274 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00218 106 12 N 1S -0.00307 0.00616 0.00577 -0.00453 -0.00001 107 2S 0.00725 -0.00952 -0.01092 0.00857 0.00002 108 2PX -0.00637 0.00873 0.00075 -0.02107 0.00002 109 2PY 0.00498 -0.00680 -0.02103 -0.00966 0.00001 110 2PZ 0.00000 0.00000 -0.00001 -0.00003 -0.07188 111 3S 0.01099 -0.04348 -0.03826 0.02998 0.00002 112 3PX -0.00270 0.01099 -0.00984 -0.02541 0.00003 113 3PY 0.00211 -0.00859 -0.02537 -0.02239 0.00000 114 3PZ 0.00000 0.00000 -0.00001 -0.00003 -0.06828 115 4XX 0.00036 0.00087 0.00222 0.00055 0.00000 116 4YY 0.00003 0.00157 0.00050 -0.00269 0.00000 117 4ZZ 0.00024 0.00106 0.00001 -0.00001 0.00000 118 4XY -0.00078 0.00163 0.00150 -0.00052 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00102 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00080 36 37 38 39 40 36 3S 0.05779 37 3PX -0.02051 0.02513 38 3PY 0.01604 -0.00288 0.02367 39 3PZ 0.00000 0.00000 0.00000 0.03186 40 4XX 0.00179 0.00188 0.00136 0.00000 0.00378 41 4YY 0.00084 -0.00160 -0.00158 0.00000 -0.00283 42 4ZZ -0.00445 0.00182 -0.00142 0.00000 -0.00005 43 4XY -0.00221 -0.00132 0.00184 0.00000 0.00019 44 4XZ 0.00000 0.00000 0.00000 0.00352 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00275 0.00000 46 8 B 1S 0.00113 0.00435 0.00047 0.00000 -0.00160 47 2S 0.00118 0.00590 -0.01521 0.00001 0.00428 48 2PX 0.03113 0.00408 0.04428 -0.00002 -0.01238 49 2PY -0.00437 0.00408 -0.03914 0.00001 0.00447 50 2PZ 0.00000 -0.00002 0.00001 0.00909 0.00000 51 3S 0.01110 0.00038 -0.00304 0.00001 0.00129 52 3PX -0.00123 0.00563 -0.00036 -0.00001 -0.00259 53 3PY -0.00283 -0.00528 -0.01393 0.00000 -0.00263 54 3PZ -0.00001 -0.00001 0.00000 0.00354 0.00000 55 4XX 0.00304 0.00165 -0.00090 0.00000 0.00193 56 4YY -0.00315 -0.00149 0.00063 0.00000 -0.00090 57 4ZZ 0.00055 -0.00034 0.00132 0.00000 -0.00050 58 4XY 0.00275 -0.00075 0.00533 0.00000 -0.00116 59 4XZ 0.00000 0.00000 0.00000 -0.00356 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00410 0.00000 61 9 B 1S 0.00112 0.00055 -0.00433 0.00000 0.00018 62 2S 0.00120 0.01625 -0.00208 0.00000 0.00043 63 2PX 0.01175 -0.04794 -0.00881 0.00000 -0.00057 64 2PY -0.02919 0.03148 0.01287 -0.00001 -0.00119 65 2PZ -0.00002 0.00001 0.00002 0.00910 0.00000 66 3S 0.01110 0.00307 0.00035 0.00000 0.00046 67 3PX 0.00244 -0.01149 -0.00952 0.00000 -0.00304 68 3PY 0.00184 -0.00460 0.00318 0.00000 -0.00322 69 3PZ -0.00001 0.00000 0.00001 0.00353 0.00000 70 4XX -0.00391 0.00132 0.00136 0.00000 0.00039 71 4YY 0.00379 -0.00102 -0.00145 0.00000 -0.00088 72 4ZZ 0.00055 -0.00137 0.00001 0.00000 0.00005 73 4XY 0.00077 -0.00534 0.00023 0.00000 0.00067 74 4XZ 0.00000 0.00000 0.00000 -0.00484 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00247 0.00000 76 10 N 1S 0.00254 -0.00420 -0.00191 0.00000 0.00637 77 2S -0.01018 0.01041 0.00366 0.00000 -0.01344 78 2PX 0.02283 0.04871 -0.00847 0.00001 -0.00560 79 2PY 0.07534 -0.07595 -0.03040 0.00002 -0.01977 80 2PZ -0.00001 0.00002 0.00005 0.08880 0.00001 81 3S -0.01334 0.00914 0.01041 0.00000 -0.01359 82 3PX 0.01624 0.01611 -0.00481 0.00001 -0.00234 83 3PY 0.03559 -0.03060 -0.00498 0.00000 -0.00768 84 3PZ -0.00001 0.00002 0.00003 0.06329 0.00000 85 4XX -0.00250 0.00066 0.00041 0.00000 0.00059 86 4YY 0.00361 -0.00165 -0.00001 0.00000 0.00020 87 4ZZ 0.00023 0.00004 -0.00057 0.00000 0.00019 88 4XY -0.00107 -0.00001 0.00031 0.00000 0.00028 89 4XZ 0.00000 0.00000 0.00000 0.00069 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00172 0.00000 91 11 N 1S 0.00252 0.00086 0.00451 0.00001 -0.01011 92 2S -0.01015 -0.00107 -0.01094 -0.00001 0.02216 93 2PX -0.06768 -0.00618 -0.08942 0.00000 -0.01117 94 2PY -0.04026 -0.02206 0.02448 -0.00002 -0.02491 95 2PZ -0.00001 -0.00002 -0.00002 0.08891 0.00000 96 3S -0.01333 -0.00794 -0.01137 -0.00003 0.01983 97 3PX -0.03067 0.00449 -0.03345 -0.00001 -0.00379 98 3PY -0.02430 -0.00769 0.00667 -0.00001 -0.01039 99 3PZ 0.00000 -0.00001 -0.00001 0.06337 0.00000 100 4XX 0.00369 -0.00025 0.00150 0.00000 0.00016 101 4YY -0.00258 -0.00037 -0.00064 0.00000 -0.00102 102 4ZZ 0.00023 0.00056 0.00010 0.00000 -0.00040 103 4XY 0.00070 -0.00031 0.00057 0.00000 -0.00039 104 4XZ 0.00000 0.00000 0.00000 -0.00150 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00109 0.00000 106 12 N 1S 0.00287 0.00428 -0.00336 0.00000 0.00016 107 2S -0.00502 -0.00994 0.00779 0.00001 -0.00049 108 2PX 0.00842 0.02089 0.00129 0.00001 -0.00156 109 2PY -0.00662 0.00124 0.02156 0.00000 -0.00190 110 2PZ -0.00004 -0.00003 0.00002 -0.04503 0.00000 111 3S -0.02240 -0.00474 0.00373 0.00002 -0.00049 112 3PX 0.00601 0.00399 -0.00341 0.00002 -0.00149 113 3PY -0.00471 -0.00342 0.00232 0.00000 -0.00233 114 3PZ -0.00003 -0.00003 0.00001 -0.04119 0.00000 115 4XX 0.00033 0.00120 0.00023 0.00000 -0.00008 116 4YY 0.00105 -0.00039 -0.00086 0.00000 0.00022 117 4ZZ 0.00033 -0.00027 0.00021 0.00000 -0.00003 118 4XY 0.00168 -0.00090 0.00104 0.00000 -0.00026 119 4XZ 0.00000 0.00000 0.00000 -0.00047 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00037 0.00000 41 42 43 44 45 41 4YY 0.00375 42 4ZZ -0.00027 0.00104 43 4XY -0.00026 -0.00052 0.00340 44 4XZ 0.00000 0.00000 0.00000 0.00115 45 4YZ 0.00000 0.00000 0.00000 0.00055 0.00143 46 8 B 1S 0.00137 -0.00032 0.00252 0.00000 0.00000 47 2S -0.00228 0.00097 -0.00578 0.00000 0.00000 48 2PX 0.00579 -0.00068 0.00922 -0.00001 0.00000 49 2PY -0.00201 0.00119 -0.00614 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00865 0.00498 51 3S -0.00140 0.00055 -0.00424 0.00000 0.00000 52 3PX 0.00236 0.00070 -0.00080 0.00000 0.00000 53 3PY 0.00242 0.00118 -0.00398 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00456 0.00296 55 4XX -0.00112 -0.00058 0.00032 0.00000 0.00000 56 4YY 0.00064 0.00029 -0.00010 0.00000 0.00000 57 4ZZ 0.00020 0.00000 0.00029 0.00000 0.00000 58 4XY 0.00051 -0.00003 0.00039 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00098 -0.00025 60 4YZ 0.00000 0.00000 0.00000 0.00064 0.00036 61 9 B 1S -0.00042 -0.00032 0.00303 0.00000 0.00000 62 2S 0.00157 0.00097 -0.00688 0.00000 0.00000 63 2PX -0.00339 -0.00132 0.01009 -0.00001 -0.00001 64 2PY 0.00700 0.00038 -0.01094 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00276 -0.00961 66 3S -0.00058 0.00055 -0.00447 0.00000 0.00000 67 3PX 0.00320 -0.00098 0.00224 0.00000 0.00000 68 3PY 0.00350 -0.00096 -0.00009 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00178 -0.00514 70 4XX -0.00033 0.00025 -0.00004 0.00000 0.00000 71 4YY 0.00136 -0.00055 -0.00017 0.00000 0.00000 72 4ZZ -0.00034 0.00000 0.00045 0.00000 0.00000 73 4XY -0.00154 0.00021 0.00094 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00020 0.00093 75 4YZ 0.00000 0.00000 0.00000 0.00004 -0.00081 76 10 N 1S -0.01160 0.00317 -0.00113 0.00000 0.00001 77 2S 0.02533 -0.00658 0.00232 0.00000 -0.00001 78 2PX 0.01323 -0.00097 -0.02316 0.00001 -0.00001 79 2PY 0.02338 -0.01084 0.01004 -0.00001 -0.00002 80 2PZ -0.00002 0.00002 0.00000 -0.00446 -0.02733 81 3S 0.02465 -0.00658 0.00647 -0.00001 -0.00001 82 3PX 0.00524 -0.00037 -0.01080 0.00000 0.00000 83 3PY 0.00916 -0.00479 0.00495 0.00000 -0.00001 84 3PZ -0.00001 0.00001 0.00000 -0.00446 -0.02057 85 4XX -0.00078 0.00026 0.00023 0.00000 0.00000 86 4YY -0.00017 -0.00022 -0.00021 0.00000 0.00000 87 4ZZ -0.00055 0.00021 -0.00026 0.00000 0.00000 88 4XY -0.00024 -0.00019 0.00113 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00027 90 4YZ 0.00000 0.00000 0.00000 0.00027 0.00001 91 11 N 1S 0.00488 0.00317 -0.00584 0.00000 0.00000 92 2S -0.01028 -0.00658 0.01249 0.00000 0.00000 93 2PX 0.00952 0.01029 -0.02360 0.00000 -0.00001 94 2PY 0.01663 0.00355 0.01006 -0.00001 0.00000 95 2PZ 0.00000 0.00000 -0.00001 0.02547 0.01089 96 3S -0.00877 -0.00658 0.01600 0.00000 0.00000 97 3PX 0.00306 0.00456 -0.01045 0.00000 0.00000 98 3PY 0.00721 0.00150 0.00517 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.01891 0.00927 100 4XX -0.00016 -0.00012 -0.00062 0.00000 0.00000 101 4YY 0.00086 0.00015 0.00017 0.00000 0.00000 102 4ZZ 0.00005 0.00021 -0.00043 0.00000 0.00000 103 4XY 0.00049 -0.00029 0.00073 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00001 0.00027 105 4YZ 0.00000 0.00000 0.00000 -0.00027 0.00001 106 12 N 1S 0.00009 -0.00023 -0.00017 0.00000 0.00000 107 2S -0.00014 0.00030 0.00080 0.00000 0.00000 108 2PX 0.00202 -0.00071 0.00086 0.00000 0.00000 109 2PY 0.00154 0.00056 -0.00156 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00046 -0.00036 111 3S -0.00091 0.00266 -0.00099 0.00000 0.00000 112 3PX 0.00208 -0.00082 -0.00009 0.00000 0.00000 113 3PY 0.00188 0.00064 -0.00093 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00062 0.00048 115 4XX 0.00026 -0.00009 -0.00018 0.00000 0.00000 116 4YY -0.00015 -0.00012 0.00011 0.00000 0.00000 117 4ZZ 0.00000 -0.00005 0.00008 0.00000 0.00000 118 4XY 0.00002 -0.00005 0.00039 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00008 0.00032 120 4YZ 0.00000 0.00000 0.00000 0.00032 0.00023 46 47 48 49 50 46 8 B 1S 2.05058 47 2S -0.00902 0.20614 48 2PX -0.01494 0.00210 0.34182 49 2PY -0.00597 0.00073 0.01058 0.32017 50 2PZ -0.00001 0.00000 0.00008 0.00005 0.11402 51 3S -0.08149 0.09519 0.02551 0.01028 0.00002 52 3PX -0.03007 0.04820 0.04142 -0.00760 -0.00001 53 3PY -0.01213 0.01943 -0.00762 0.05723 0.00000 54 3PZ -0.00003 0.00003 -0.00001 -0.00001 0.06019 55 4XX -0.02126 0.00148 0.00191 0.02076 0.00001 56 4YY -0.02118 0.00461 -0.00795 -0.02318 -0.00001 57 4ZZ -0.01414 -0.01289 0.00524 0.00212 -0.00001 58 4XY -0.00005 -0.00172 0.02146 -0.01532 0.00001 59 4XZ 0.00000 0.00001 0.00000 0.00001 -0.00798 60 4YZ 0.00000 0.00001 0.00000 -0.00002 -0.00324 61 9 B 1S -0.00262 0.00819 -0.00443 -0.01537 -0.00002 62 2S 0.00819 -0.01628 0.00711 0.03413 0.00003 63 2PX 0.01385 -0.03144 0.01401 0.05257 0.00006 64 2PY 0.00800 -0.01510 -0.00276 0.02634 0.00003 65 2PZ -0.00001 0.00002 -0.00003 -0.00005 0.02193 66 3S 0.00112 0.00119 0.01939 0.02479 0.00002 67 3PX 0.00347 -0.00632 0.00748 0.04079 0.00002 68 3PY 0.00264 0.01514 0.00049 -0.04256 -0.00002 69 3PZ 0.00000 0.00001 -0.00001 -0.00003 0.00911 70 4XX 0.00200 -0.00387 0.00038 0.00585 0.00001 71 4YY -0.00224 0.00588 -0.00343 -0.01219 -0.00001 72 4ZZ -0.00032 0.00097 0.00033 -0.00133 -0.00001 73 4XY -0.00181 0.00401 -0.00506 -0.01038 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00970 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00241 76 10 N 1S -0.00307 0.00616 -0.00680 -0.00273 0.00000 77 2S 0.00726 -0.00952 0.01289 0.00517 -0.00001 78 2PX 0.00750 -0.01026 0.01117 0.01502 -0.00001 79 2PY 0.00303 -0.00416 0.01505 -0.02009 -0.00002 80 2PZ 0.00001 -0.00001 0.00002 0.00003 -0.07188 81 3S 0.01100 -0.04349 0.04512 0.01814 -0.00001 82 3PX 0.00318 -0.01294 0.00276 0.01812 0.00000 83 3PY 0.00128 -0.00522 0.01815 -0.03496 -0.00002 84 3PZ 0.00000 -0.00001 0.00002 0.00004 -0.06828 85 4XX 0.00069 0.00017 -0.00120 0.00091 0.00000 86 4YY -0.00031 0.00227 -0.00202 -0.00220 0.00000 87 4ZZ 0.00024 0.00106 -0.00002 -0.00001 0.00000 88 4XY 0.00056 -0.00116 0.00157 -0.00103 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00121 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 91 11 N 1S 0.01892 -0.02616 0.05380 -0.03806 0.00002 92 2S -0.03558 0.05020 -0.11630 0.08197 -0.00004 93 2PX -0.07399 0.13228 -0.20466 0.17119 -0.00010 94 2PY 0.05378 -0.09073 0.15314 -0.09326 0.00000 95 2PZ -0.00003 0.00005 -0.00012 0.00001 0.16937 96 3S -0.04626 0.04937 -0.11435 0.05765 -0.00004 97 3PX -0.03660 0.05829 -0.08307 0.05233 -0.00006 98 3PY 0.03652 -0.04681 0.04953 -0.03832 -0.00002 99 3PZ -0.00002 0.00003 -0.00008 -0.00001 0.12009 100 4XX -0.00147 0.00240 0.00735 0.00504 0.00000 101 4YY 0.00108 -0.00152 -0.00188 -0.00800 0.00000 102 4ZZ 0.00226 -0.00194 0.00207 -0.00112 0.00000 103 4XY 0.00217 -0.00498 0.00472 -0.00082 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00202 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00285 106 12 N 1S 0.01895 -0.02623 0.01241 0.06480 0.00004 107 2S -0.03566 0.05034 -0.02705 -0.13986 -0.00009 108 2PX -0.01606 0.03248 0.01103 -0.07106 -0.00008 109 2PY -0.09012 0.15727 -0.05300 -0.30891 -0.00013 110 2PZ -0.00004 0.00005 -0.00007 -0.00017 0.16967 111 3S -0.04630 0.04942 -0.04240 -0.12078 -0.00011 112 3PX -0.00107 0.00958 -0.01066 -0.02578 -0.00005 113 3PY -0.05169 0.07414 -0.02291 -0.11056 -0.00004 114 3PZ -0.00003 0.00003 -0.00006 -0.00010 0.12030 115 4XX 0.00163 -0.00379 0.00371 0.00625 0.00000 116 4YY -0.00201 0.00467 -0.00181 -0.00032 -0.00001 117 4ZZ 0.00226 -0.00194 0.00071 0.00225 0.00001 118 4XY -0.00156 0.00246 0.00895 -0.00189 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00052 120 4YZ -0.00001 0.00001 0.00000 -0.00001 0.00346 51 52 53 54 55 51 3S 0.05781 52 3PX 0.02413 0.02654 53 3PY 0.00974 0.00208 0.02227 54 3PZ 0.00002 0.00000 0.00000 0.03186 55 4XX 0.00274 -0.00206 0.00089 0.00000 0.00342 56 4YY -0.00011 0.00172 -0.00102 0.00000 -0.00244 57 4ZZ -0.00445 -0.00214 -0.00086 -0.00001 0.00017 58 4XY 0.00158 -0.00072 -0.00235 0.00000 -0.00046 59 4XZ 0.00000 0.00000 0.00000 -0.00414 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00167 0.00000 61 9 B 1S 0.00112 -0.00176 -0.00401 0.00000 -0.00127 62 2S 0.00118 -0.01613 0.00249 0.00000 0.00370 63 2PX -0.01939 -0.04927 0.02673 0.00001 0.00649 64 2PY -0.02477 -0.01348 0.01421 0.00001 0.00281 65 2PZ 0.00003 0.00001 -0.00002 0.00907 0.00000 66 3S 0.01109 -0.00282 0.00120 0.00000 0.00245 67 3PX -0.00184 -0.00659 0.01234 0.00000 0.00272 68 3PY 0.00248 0.00742 -0.00169 0.00000 -0.00356 69 3PZ 0.00001 0.00000 -0.00001 0.00352 0.00000 70 4XX -0.00367 -0.00317 0.00200 0.00000 0.00025 71 4YY 0.00356 0.00286 -0.00200 0.00000 -0.00052 72 4ZZ 0.00055 0.00132 -0.00037 0.00000 -0.00019 73 4XY 0.00172 -0.00395 0.00003 0.00000 -0.00036 74 4XZ 0.00000 0.00000 0.00000 0.00533 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00103 0.00000 76 10 N 1S 0.00287 -0.00505 -0.00203 0.00000 0.00023 77 2S -0.00502 0.01172 0.00471 -0.00001 -0.00083 78 2PX -0.00992 0.02029 -0.00090 -0.00001 0.00136 79 2PY -0.00401 -0.00092 0.02216 -0.00001 -0.00134 80 2PZ 0.00004 -0.00002 0.00000 -0.04504 0.00000 81 3S -0.02242 0.00561 0.00224 -0.00002 -0.00006 82 3PX -0.00709 0.00569 0.00244 0.00000 0.00069 83 3PY -0.00286 0.00243 0.00062 -0.00001 -0.00184 84 3PZ 0.00003 -0.00001 0.00000 -0.04120 0.00000 85 4XX -0.00039 -0.00153 0.00009 0.00000 0.00023 86 4YY 0.00177 0.00058 -0.00047 0.00000 -0.00006 87 4ZZ 0.00033 0.00031 0.00013 0.00000 -0.00006 88 4XY -0.00120 -0.00060 -0.00109 0.00000 0.00039 89 4XZ 0.00000 0.00000 0.00000 0.00055 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00022 0.00000 91 11 N 1S 0.00253 0.00046 0.00460 0.00000 -0.00626 92 2S -0.01016 -0.00207 -0.01086 -0.00001 0.01390 93 2PX 0.05386 0.02592 0.08910 0.00000 -0.00855 94 2PY -0.05749 0.02173 -0.00759 -0.00002 -0.02496 95 2PZ 0.00003 -0.00002 0.00001 0.08885 0.00001 96 3S -0.01332 0.00440 -0.01312 0.00000 0.01024 97 3PX 0.02273 0.01562 0.03089 -0.00001 -0.00464 98 3PY -0.03189 0.00514 -0.00449 -0.00002 -0.01054 99 3PZ 0.00001 -0.00002 0.00000 0.06334 0.00001 100 4XX 0.00288 0.00041 0.00099 0.00000 0.00063 101 4YY -0.00177 0.00043 -0.00033 0.00000 -0.00115 102 4ZZ 0.00023 -0.00051 0.00025 0.00000 -0.00017 103 4XY -0.00252 -0.00053 -0.00104 0.00000 0.00014 104 4XZ 0.00000 0.00000 0.00000 0.00114 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00146 0.00000 106 12 N 1S 0.00252 0.00349 -0.00300 0.00001 0.00551 107 2S -0.01014 -0.00897 0.00639 -0.00002 -0.01153 108 2PX -0.00101 0.06509 -0.01909 -0.00002 -0.01216 109 2PY 0.07880 0.04823 -0.04680 0.00000 -0.01844 110 2PZ 0.00003 0.00000 -0.00004 0.08885 -0.00001 111 3S -0.01333 -0.00589 0.01255 -0.00003 -0.01362 112 3PX -0.00571 0.02393 -0.00353 -0.00001 -0.00552 113 3PY 0.03872 0.02220 -0.01278 0.00001 -0.00742 114 3PZ 0.00002 0.00000 -0.00003 0.06333 0.00000 115 4XX -0.00154 -0.00040 0.00036 0.00000 0.00050 116 4YY 0.00265 0.00146 -0.00025 0.00000 0.00015 117 4ZZ 0.00023 -0.00020 -0.00054 0.00000 0.00026 118 4XY 0.00278 0.00057 -0.00057 0.00000 0.00020 119 4XZ 0.00000 0.00000 0.00000 -0.00019 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00184 0.00000 56 57 58 59 60 56 4YY 0.00333 57 4ZZ -0.00050 0.00104 58 4XY 0.00051 0.00037 0.00392 59 4XZ 0.00000 0.00000 0.00000 0.00088 60 4YZ 0.00000 0.00000 0.00000 -0.00040 0.00170 61 9 B 1S 0.00103 -0.00032 -0.00274 0.00000 0.00000 62 2S -0.00169 0.00097 0.00617 0.00000 0.00000 63 2PX -0.00106 0.00137 0.01231 0.00000 -0.00001 64 2PY 0.00167 0.00000 0.00871 0.00000 0.00000 65 2PZ 0.00001 -0.00001 0.00000 -0.00002 -0.00999 66 3S -0.00256 0.00055 0.00346 0.00000 0.00000 67 3PX -0.00279 0.00067 0.00057 0.00000 0.00000 68 3PY 0.00387 -0.00120 0.00206 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00028 -0.00542 70 4XX 0.00025 0.00009 0.00057 0.00000 0.00000 71 4YY 0.00057 -0.00039 0.00008 0.00000 0.00000 72 4ZZ -0.00011 0.00000 -0.00050 0.00000 0.00000 73 4XY 0.00122 -0.00042 0.00156 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00014 -0.00112 75 4YZ 0.00000 0.00000 0.00000 -0.00023 -0.00047 76 10 N 1S 0.00002 -0.00023 0.00012 0.00000 0.00000 77 2S 0.00020 0.00030 -0.00057 0.00000 0.00000 78 2PX -0.00191 0.00084 0.00029 0.00000 0.00000 79 2PY 0.00112 0.00034 0.00240 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00054 -0.00021 81 3S -0.00134 0.00266 0.00071 0.00000 0.00000 82 3PX -0.00138 0.00096 -0.00055 0.00000 0.00000 83 3PY 0.00157 0.00039 0.00233 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00073 0.00030 85 4XX 0.00005 -0.00007 0.00033 0.00000 0.00000 86 4YY 0.00003 -0.00014 -0.00028 0.00000 0.00000 87 4ZZ 0.00003 -0.00005 -0.00005 0.00000 0.00000 88 4XY -0.00022 0.00004 0.00006 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00008 -0.00023 90 4YZ 0.00000 0.00000 0.00000 -0.00023 0.00039 91 11 N 1S 0.00103 0.00317 0.00955 0.00000 0.00000 92 2S -0.00200 -0.00657 -0.02054 0.00001 -0.00001 93 2PX 0.00787 -0.00889 -0.02411 0.00000 -0.00001 94 2PY 0.01653 0.00626 0.01142 -0.00001 0.00000 95 2PZ 0.00000 -0.00001 -0.00001 -0.02143 0.01752 96 3S 0.00083 -0.00658 -0.02235 0.00001 -0.00001 97 3PX 0.00448 -0.00396 -0.01024 0.00000 -0.00001 98 3PY 0.00727 0.00271 0.00406 0.00000 0.00000 99 3PZ 0.00000 -0.00001 -0.00001 -0.01558 0.01414 100 4XX -0.00068 0.00004 0.00059 0.00000 0.00000 101 4YY 0.00106 0.00000 0.00027 0.00000 0.00000 102 4ZZ -0.00019 0.00021 0.00050 0.00000 0.00000 103 4XY -0.00027 0.00033 0.00029 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00027 105 4YZ 0.00000 0.00000 0.00000 0.00027 0.00001 106 12 N 1S -0.01074 0.00318 -0.00458 0.00000 -0.00001 107 2S 0.02342 -0.00659 0.00998 0.00000 0.00002 108 2PX 0.00581 -0.00208 -0.02307 -0.00001 0.00001 109 2PY 0.02401 -0.01069 0.01165 0.00000 0.00003 110 2PZ 0.00002 -0.00002 0.00001 -0.00331 -0.02751 111 3S 0.02468 -0.00658 0.00631 0.00000 0.00003 112 3PX 0.00314 -0.00098 -0.01075 0.00000 0.00001 113 3PY 0.00964 -0.00470 0.00414 0.00000 0.00001 114 3PZ 0.00002 -0.00001 0.00001 -0.00143 -0.02101 115 4XX -0.00069 0.00031 -0.00005 0.00000 0.00000 116 4YY -0.00011 -0.00027 -0.00051 0.00000 0.00000 117 4ZZ -0.00061 0.00021 -0.00001 0.00000 0.00000 118 4XY -0.00017 0.00001 0.00116 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00001 0.00027 120 4YZ 0.00000 0.00000 0.00000 -0.00027 0.00001 61 62 63 64 65 61 9 B 1S 2.05059 62 2S -0.00902 0.20614 63 2PX 0.00228 -0.00036 0.31648 64 2PY 0.01593 -0.00217 0.00414 0.34558 65 2PZ 0.00000 0.00000 -0.00004 0.00000 0.11403 66 3S -0.08148 0.09517 -0.00386 -0.02723 0.00001 67 3PX 0.00453 -0.00728 0.05987 -0.00306 0.00000 68 3PY 0.03212 -0.05147 -0.00307 0.03876 0.00000 69 3PZ -0.00001 0.00001 0.00001 0.00000 0.06019 70 4XX -0.02116 0.00512 0.01019 0.01905 0.00000 71 4YY -0.02128 0.00096 -0.00926 -0.01261 0.00000 72 4ZZ -0.01415 -0.01289 -0.00079 -0.00560 0.00000 73 4XY -0.00002 -0.00070 0.02856 -0.00978 0.00000 74 4XZ 0.00000 -0.00001 -0.00001 -0.00001 0.00120 75 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00853 76 10 N 1S 0.01895 -0.02622 0.04991 -0.04314 -0.00002 77 2S -0.03564 0.05031 -0.10758 0.09332 0.00003 78 2PX -0.07002 0.11993 -0.17525 0.16050 0.00006 79 2PY 0.05896 -0.10673 0.17857 -0.12266 -0.00002 80 2PZ 0.00001 0.00000 0.00007 -0.00001 0.16963 81 3S -0.04629 0.04942 -0.08338 0.09714 0.00005 82 3PX -0.04424 0.05943 -0.06453 0.05403 0.00003 83 3PY 0.02677 -0.04536 0.05687 -0.05671 0.00002 84 3PZ 0.00001 0.00000 0.00005 0.00000 0.12027 85 4XX 0.00006 0.00071 0.00594 0.00482 0.00000 86 4YY -0.00045 0.00016 -0.00176 -0.00942 0.00000 87 4ZZ 0.00226 -0.00194 0.00159 -0.00174 0.00000 88 4XY 0.00260 -0.00546 0.00452 -0.00063 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00326 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00128 91 11 N 1S -0.00307 0.00616 0.00103 0.00726 0.00000 92 2S 0.00726 -0.00952 -0.00196 -0.01375 0.00000 93 2PX -0.00113 0.00152 -0.02530 0.00600 0.00004 94 2PY -0.00801 0.01097 0.00604 0.01638 0.00001 95 2PZ 0.00000 -0.00001 -0.00005 0.00000 -0.07189 96 3S 0.01100 -0.04348 -0.00680 -0.04815 0.00001 97 3PX -0.00048 0.00195 -0.04124 0.00724 0.00004 98 3PY -0.00339 0.01382 0.00727 0.00903 0.00001 99 3PZ 0.00000 -0.00001 -0.00006 0.00000 -0.06828 100 4XX -0.00047 0.00262 0.00093 0.00291 0.00000 101 4YY 0.00086 -0.00018 -0.00044 0.00052 0.00000 102 4ZZ 0.00024 0.00106 0.00000 0.00002 0.00000 103 4XY 0.00022 -0.00047 0.00198 -0.00071 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00018 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00129 106 12 N 1S 0.01893 -0.02619 -0.05988 -0.02758 0.00003 107 2S -0.03561 0.05025 0.12919 0.05978 -0.00007 108 2PX 0.08360 -0.14478 -0.26158 -0.12034 0.00006 109 2PY 0.03719 -0.06921 -0.13836 -0.03636 0.00005 110 2PZ -0.00002 0.00001 0.00009 0.00002 0.16942 111 3S -0.04628 0.04940 0.10711 0.07021 -0.00011 112 3PX 0.04993 -0.06969 -0.09356 -0.04342 0.00000 113 3PY 0.01343 -0.02707 -0.04621 -0.02778 0.00001 114 3PZ -0.00002 0.00001 0.00007 0.00002 0.12011 115 4XX -0.00118 0.00319 -0.00202 0.00476 0.00000 116 4YY 0.00079 -0.00231 -0.00328 -0.00802 0.00000 117 4ZZ 0.00226 -0.00194 -0.00200 -0.00123 0.00001 118 4XY -0.00236 0.00445 0.00488 -0.00542 0.00000 119 4XZ 0.00000 -0.00001 -0.00001 0.00000 -0.00348 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00033 66 67 68 69 70 66 3S 0.05780 67 3PX -0.00364 0.02154 68 3PY -0.02577 0.00082 0.02727 69 3PZ 0.00001 0.00000 0.00000 0.03186 70 4XX -0.00058 0.00040 -0.00176 0.00000 0.00298 71 4YY 0.00321 -0.00034 0.00211 0.00000 -0.00211 72 4ZZ -0.00445 0.00032 0.00228 0.00000 -0.00061 73 4XY 0.00063 0.00261 0.00026 0.00000 0.00027 74 4XZ 0.00000 0.00000 0.00000 0.00062 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00442 0.00000 76 10 N 1S 0.00252 -0.00434 -0.00153 0.00000 -0.00325 77 2S -0.01015 0.01002 0.00458 0.00000 0.00720 78 2PX 0.06876 -0.03147 0.00751 0.00002 -0.00527 79 2PY -0.03850 0.07485 0.04977 0.00000 -0.01846 80 2PZ 0.00001 0.00002 0.00000 0.08890 0.00000 81 3S -0.01333 0.01382 -0.00117 0.00001 0.01038 82 3PX 0.03640 -0.01170 -0.00163 0.00001 -0.00255 83 3PY -0.01441 0.02411 0.02284 0.00001 -0.00896 84 3PZ 0.00000 0.00002 0.00000 0.06337 0.00000 85 4XX -0.00049 0.00000 -0.00066 0.00000 0.00087 86 4YY 0.00160 -0.00044 -0.00031 0.00000 -0.00090 87 4ZZ 0.00023 -0.00037 0.00044 0.00000 -0.00039 88 4XY -0.00348 0.00112 0.00076 0.00000 0.00013 89 4XZ 0.00000 0.00000 0.00000 0.00169 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00076 0.00000 91 11 N 1S 0.00286 0.00077 0.00538 0.00000 -0.00002 92 2S -0.00502 -0.00178 -0.01249 0.00000 0.00037 93 2PX 0.00152 0.02249 -0.00029 0.00002 -0.00046 94 2PY 0.01061 -0.00035 0.01996 0.00001 0.00178 95 2PZ 0.00000 -0.00001 0.00000 -0.04504 0.00000 96 3S -0.02241 -0.00084 -0.00597 0.00000 -0.00155 97 3PX 0.00108 -0.00021 0.00100 0.00002 -0.00067 98 3PY 0.00758 0.00098 0.00653 0.00001 0.00090 99 3PZ -0.00001 -0.00002 0.00000 -0.04120 0.00000 100 4XX 0.00213 0.00017 -0.00068 0.00000 0.00021 101 4YY -0.00074 -0.00002 0.00169 0.00000 -0.00014 102 4ZZ 0.00033 -0.00005 -0.00033 0.00000 0.00005 103 4XY -0.00048 0.00109 0.00024 0.00000 -0.00013 104 4XZ 0.00000 0.00000 0.00000 -0.00008 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00059 0.00000 106 12 N 1S 0.00253 0.00375 -0.00269 0.00001 -0.00796 107 2S -0.01016 -0.00837 0.00721 -0.00002 0.01738 108 2PX -0.07670 -0.04718 0.02055 0.00000 -0.01301 109 2PY -0.01791 -0.04687 0.06550 0.00002 -0.01772 110 2PZ 0.00002 0.00001 0.00001 0.08880 0.00001 111 3S -0.01332 -0.01357 0.00272 -0.00004 0.01994 112 3PX -0.03896 -0.01505 0.01260 -0.00001 -0.00512 113 3PY -0.00373 -0.01316 0.02617 0.00001 -0.00845 114 3PZ 0.00001 0.00001 0.00000 0.06329 0.00001 115 4XX 0.00129 0.00026 -0.00110 0.00000 0.00032 116 4YY -0.00017 -0.00011 0.00004 0.00000 -0.00081 117 4ZZ 0.00023 0.00047 0.00032 0.00001 -0.00056 118 4XY 0.00359 0.00089 -0.00082 0.00000 -0.00036 119 4XZ 0.00000 0.00000 0.00000 -0.00183 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00026 0.00000 71 72 73 74 75 71 4YY 0.00309 72 4ZZ 0.00028 0.00104 73 4XY -0.00025 0.00015 0.00437 74 4XZ 0.00000 0.00000 0.00000 0.00184 75 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00074 76 10 N 1S -0.00199 0.00317 0.01041 0.00000 0.00000 77 2S 0.00469 -0.00658 -0.02246 0.00000 0.00000 78 2PX 0.01327 -0.00822 -0.02470 -0.00001 0.00001 79 2PY 0.02117 0.00714 0.01130 0.00001 0.00000 80 2PZ 0.00000 0.00001 0.00001 -0.02217 0.01662 81 3S 0.00068 -0.00658 -0.02230 -0.00001 0.00001 82 3PX 0.00567 -0.00358 -0.00971 0.00000 0.00000 83 3PY 0.00991 0.00320 0.00439 0.00000 0.00000 84 3PZ 0.00000 0.00001 0.00000 -0.01748 0.01174 85 4XX -0.00091 -0.00013 0.00074 0.00000 0.00000 86 4YY 0.00078 0.00017 0.00027 0.00000 0.00000 87 4ZZ 0.00003 0.00021 0.00044 0.00000 0.00000 88 4XY -0.00025 0.00028 0.00031 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00001 0.00027 90 4YZ 0.00000 0.00000 0.00000 -0.00027 0.00001 91 11 N 1S 0.00027 -0.00023 0.00005 0.00000 0.00000 92 2S -0.00100 0.00030 -0.00023 0.00000 0.00000 93 2PX 0.00054 -0.00013 -0.00285 0.00000 0.00000 94 2PY -0.00120 -0.00089 -0.00007 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00008 0.00058 96 3S 0.00015 0.00266 0.00028 0.00001 0.00000 97 3PX 0.00077 -0.00015 -0.00314 0.00000 0.00000 98 3PY -0.00017 -0.00103 0.00030 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00011 -0.00078 100 4XX -0.00029 -0.00015 -0.00015 0.00000 0.00000 101 4YY 0.00048 -0.00006 0.00017 0.00000 0.00000 102 4ZZ -0.00008 -0.00005 -0.00002 0.00000 0.00000 103 4XY 0.00020 0.00002 -0.00022 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00047 -0.00009 105 4YZ 0.00000 0.00000 0.00000 -0.00009 -0.00016 106 12 N 1S 0.00272 0.00317 -0.00842 0.00001 0.00000 107 2S -0.00548 -0.00657 0.01823 -0.00001 -0.00001 108 2PX 0.00606 0.00987 -0.02483 0.00001 0.00001 109 2PY 0.02253 0.00458 0.00991 0.00001 0.00000 110 2PZ 0.00000 -0.00001 0.00001 0.02590 0.00981 111 3S -0.00888 -0.00658 0.01588 -0.00002 -0.00001 112 3PX 0.00239 0.00433 -0.00975 0.00000 0.00000 113 3PY 0.01022 0.00208 0.00499 0.00001 0.00000 114 3PZ 0.00000 -0.00001 0.00001 0.02004 0.00643 115 4XX -0.00030 -0.00024 -0.00088 0.00000 0.00000 116 4YY 0.00065 0.00028 0.00000 0.00000 0.00000 117 4ZZ 0.00020 0.00021 -0.00024 0.00000 0.00000 118 4XY 0.00044 -0.00014 0.00077 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00027 120 4YZ 0.00000 0.00000 0.00000 0.00027 0.00001 76 77 78 79 80 76 10 N 1S 2.06028 77 2S -0.11620 0.38520 78 2PX -0.01201 0.02533 0.48419 79 2PY -0.00483 0.01020 -0.03628 0.55960 80 2PZ -0.00001 0.00002 0.00002 0.00001 0.57251 81 3S -0.17679 0.38265 -0.00110 -0.00032 0.00008 82 3PX 0.00308 -0.00602 0.21177 -0.00521 0.00002 83 3PY 0.00122 -0.00238 -0.00521 0.22274 0.00003 84 3PZ -0.00001 0.00004 0.00004 0.00004 0.42638 85 4XX -0.01546 -0.00383 -0.00702 -0.00908 0.00001 86 4YY -0.01498 -0.00507 0.00103 0.00667 0.00000 87 4ZZ -0.01108 -0.01224 0.00328 0.00133 -0.00001 88 4XY -0.00027 0.00068 -0.00948 0.00369 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00535 90 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00215 91 11 N 1S -0.00331 0.00741 0.01029 0.00892 0.00000 92 2S 0.00741 -0.01592 -0.02065 -0.02521 0.00001 93 2PX -0.00618 0.01949 0.01949 0.01600 0.00000 94 2PY -0.01213 0.02610 0.01668 0.02759 0.00000 95 2PZ 0.00001 -0.00002 0.00000 -0.00003 -0.06016 96 3S 0.00507 -0.01111 -0.06405 0.00884 -0.00006 97 3PX -0.00143 0.00620 0.03059 -0.02295 0.00002 98 3PY -0.00502 0.01139 0.01428 0.01176 0.00002 99 3PZ 0.00001 -0.00002 0.00000 -0.00004 -0.06756 100 4XX -0.00002 -0.00024 0.00300 -0.00246 0.00001 101 4YY -0.00152 0.00309 0.00136 0.00479 0.00000 102 4ZZ 0.00008 -0.00006 0.00027 -0.00132 0.00000 103 4XY -0.00166 0.00321 0.00074 0.00709 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00659 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00161 106 12 N 1S -0.00331 0.00741 0.01360 0.00071 -0.00001 107 2S 0.00741 -0.01592 -0.03236 0.00383 0.00003 108 2PX -0.01287 0.03216 0.03973 -0.00433 -0.00001 109 2PY 0.00445 -0.00528 -0.00500 0.00736 -0.00001 110 2PZ 0.00001 -0.00002 -0.00003 0.00001 -0.06017 111 3S 0.00507 -0.01111 -0.04007 -0.05076 0.00001 112 3PX -0.00451 0.01238 0.01726 0.02819 0.00001 113 3PY 0.00262 -0.00390 -0.00901 0.02514 -0.00004 114 3PZ 0.00000 -0.00001 -0.00003 0.00001 -0.06755 115 4XX -0.00218 0.00414 0.00701 -0.00318 0.00000 116 4YY 0.00064 -0.00129 -0.00226 0.00453 0.00000 117 4ZZ 0.00008 -0.00006 -0.00072 0.00114 0.00000 118 4XY 0.00092 -0.00204 -0.00242 0.00385 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00587 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00341 81 82 83 84 85 81 3S 0.39624 82 3PX -0.01618 0.09631 83 3PY -0.00642 0.00153 0.09324 84 3PZ 0.00008 0.00003 0.00004 0.31962 85 4XX -0.00237 -0.00333 -0.00413 0.00000 0.00066 86 4YY -0.00583 0.00115 0.00325 0.00000 -0.00016 87 4ZZ -0.01210 0.00189 0.00076 -0.00001 0.00014 88 4XY 0.00192 -0.00472 0.00145 0.00000 0.00017 89 4XZ 0.00000 0.00000 0.00000 0.00372 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00149 0.00000 91 11 N 1S 0.00506 0.00453 0.00260 0.00000 -0.00076 92 2S -0.01110 -0.00957 -0.00876 0.00000 0.00160 93 2PX -0.02397 0.01485 -0.02682 0.00002 -0.00119 94 2PY 0.06007 0.01040 0.02752 0.00000 -0.00148 95 2PZ -0.00007 0.00001 -0.00005 -0.06755 0.00000 96 3S -0.00425 -0.02890 0.00666 -0.00004 0.00082 97 3PX -0.01343 0.01437 -0.02004 0.00002 -0.00069 98 3PY 0.02648 0.00757 0.01132 0.00002 -0.00044 99 3PZ -0.00006 0.00001 -0.00004 -0.06601 0.00000 100 4XX -0.00029 0.00159 -0.00112 0.00000 0.00001 101 4YY 0.00282 0.00030 0.00226 0.00000 -0.00010 102 4ZZ -0.00023 0.00016 -0.00077 0.00000 0.00000 103 4XY 0.00450 0.00029 0.00320 0.00000 -0.00014 104 4XZ 0.00000 0.00000 0.00000 -0.00508 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00077 0.00000 106 12 N 1S 0.00507 0.00506 0.00127 -0.00001 -0.00239 107 2S -0.01112 -0.01297 -0.00032 0.00002 0.00467 108 2PX 0.02440 0.01273 0.01262 -0.00001 -0.00834 109 2PY -0.05987 -0.02459 0.02964 -0.00001 -0.00214 110 2PZ -0.00001 -0.00001 0.00003 -0.06755 0.00000 111 3S -0.00425 -0.01622 -0.02484 0.00001 0.00541 112 3PX 0.00869 0.00669 0.01559 0.00001 -0.00372 113 3PY -0.02834 -0.01200 0.01901 -0.00003 -0.00118 114 3PZ 0.00000 -0.00001 0.00002 -0.06599 0.00000 115 4XX 0.00509 0.00314 -0.00151 0.00000 -0.00005 116 4YY -0.00257 -0.00099 0.00200 0.00000 -0.00021 117 4ZZ -0.00023 -0.00042 0.00066 0.00000 -0.00009 118 4XY -0.00196 -0.00091 0.00200 0.00000 0.00001 119 4XZ 0.00000 0.00000 0.00000 -0.00420 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00297 0.00000 86 87 88 89 90 86 4YY 0.00066 87 4ZZ 0.00029 0.00056 88 4XY -0.00017 -0.00009 0.00053 89 4XZ 0.00000 0.00000 0.00000 0.00010 90 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00012 91 11 N 1S -0.00078 0.00008 -0.00187 0.00000 0.00000 92 2S 0.00125 -0.00006 0.00374 0.00000 0.00000 93 2PX -0.00003 0.00134 -0.00793 0.00000 0.00000 94 2PY -0.00330 0.00005 -0.00218 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00679 96 3S 0.00171 -0.00023 0.00481 0.00000 0.00000 97 3PX 0.00004 0.00078 -0.00365 0.00000 0.00000 98 3PY -0.00167 0.00003 -0.00080 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00047 0.00512 100 4XX 0.00006 -0.00001 -0.00018 0.00000 0.00000 101 4YY -0.00008 -0.00003 -0.00005 0.00000 0.00000 102 4ZZ -0.00004 0.00000 -0.00008 0.00000 0.00000 103 4XY -0.00005 -0.00009 0.00022 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00008 105 4YZ 0.00000 0.00000 0.00000 -0.00006 -0.00005 106 12 N 1S 0.00085 0.00008 0.00008 0.00000 0.00000 107 2S -0.00182 -0.00006 0.00006 0.00000 0.00000 108 2PX 0.00415 0.00100 0.00052 0.00000 0.00000 109 2PY 0.00475 0.00090 -0.00107 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00469 -0.00490 111 3S -0.00289 -0.00023 -0.00070 0.00000 0.00000 112 3PX 0.00179 0.00059 0.00031 0.00000 0.00000 113 3PY 0.00225 0.00052 -0.00073 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00321 -0.00401 115 4XX -0.00017 -0.00009 -0.00006 0.00000 0.00000 116 4YY 0.00032 0.00006 0.00003 0.00000 0.00000 117 4ZZ 0.00005 0.00000 0.00003 0.00000 0.00000 118 4XY 0.00015 0.00002 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00010 0.00003 120 4YZ 0.00000 0.00000 0.00000 0.00001 0.00004 91 92 93 94 95 91 11 N 1S 2.06028 92 2S -0.11620 0.38522 93 2PX 0.00183 -0.00386 0.57212 94 2PY 0.01281 -0.02703 -0.01451 0.47159 95 2PZ 0.00001 -0.00003 0.00000 -0.00004 0.57251 96 3S -0.17680 0.38270 0.00030 0.00110 -0.00006 97 3PX -0.00049 0.00097 0.22455 -0.00217 -0.00005 98 3PY -0.00327 0.00639 -0.00219 0.21002 -0.00005 99 3PZ 0.00001 -0.00003 -0.00005 -0.00004 0.42641 100 4XX -0.01490 -0.00527 -0.00310 -0.00529 -0.00001 101 4YY -0.01554 -0.00362 0.00400 0.01168 0.00000 102 4ZZ -0.01107 -0.01224 -0.00049 -0.00351 0.00001 103 4XY -0.00011 0.00028 -0.00877 0.00424 0.00000 104 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00082 105 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00571 106 12 N 1S -0.00331 0.00741 0.00259 -0.01337 -0.00001 107 2S 0.00741 -0.01593 -0.01152 0.03050 0.00002 108 2PX -0.00741 0.01286 0.01142 -0.01202 0.00003 109 2PY 0.01142 -0.02994 -0.01135 0.03568 0.00001 110 2PZ 0.00000 0.00000 0.00001 0.00003 -0.06017 111 3S 0.00508 -0.01114 0.03961 0.05109 0.00008 112 3PX -0.00363 0.00677 0.02025 -0.00829 0.00005 113 3PY 0.00375 -0.01108 0.02890 0.02214 0.00002 114 3PZ 0.00000 0.00001 0.00003 0.00002 -0.06756 115 4XX 0.00010 -0.00015 -0.00264 0.00012 0.00000 116 4YY -0.00164 0.00300 0.00248 -0.00505 0.00000 117 4ZZ 0.00008 -0.00006 -0.00127 0.00042 0.00000 118 4XY 0.00158 -0.00327 -0.00644 0.00319 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00190 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00651 96 97 98 99 100 96 3S 0.39630 97 3PX 0.00256 0.09272 98 3PY 0.01720 0.00053 0.09688 99 3PZ -0.00005 -0.00006 -0.00005 0.31966 100 4XX -0.00640 -0.00150 -0.00324 0.00000 0.00078 101 4YY -0.00179 0.00183 0.00558 0.00000 -0.00028 102 4ZZ -0.01210 -0.00029 -0.00201 0.00001 0.00032 103 4XY 0.00077 -0.00388 0.00210 0.00000 -0.00009 104 4XZ 0.00000 0.00000 0.00000 -0.00057 0.00000 105 4YZ 0.00000 0.00000 0.00001 -0.00397 0.00000 106 12 N 1S 0.00507 -0.00001 -0.00522 -0.00001 0.00063 107 2S -0.01111 -0.00282 0.01267 0.00002 -0.00146 108 2PX 0.06398 0.03147 -0.01998 0.00004 -0.00387 109 2PY -0.00934 0.01719 0.01091 0.00002 -0.00426 110 2PZ 0.00007 0.00003 0.00001 -0.06752 -0.00001 111 3S -0.00427 0.02018 0.02170 0.00007 -0.00212 112 3PX 0.02963 0.01749 -0.00936 0.00005 -0.00195 113 3PY -0.00164 0.01822 0.00821 0.00002 -0.00186 114 3PZ 0.00006 0.00003 0.00001 -0.06598 -0.00001 115 4XX -0.00134 -0.00105 0.00014 0.00000 0.00019 116 4YY 0.00386 0.00110 -0.00234 0.00000 -0.00006 117 4ZZ -0.00023 -0.00074 0.00025 0.00000 0.00003 118 4XY -0.00380 -0.00310 0.00121 0.00000 0.00023 119 4XZ 0.00000 0.00000 0.00000 0.00187 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00478 0.00000 101 102 103 104 105 101 4YY 0.00078 102 4ZZ 0.00011 0.00056 103 4XY 0.00009 -0.00003 0.00037 104 4XZ 0.00000 0.00000 0.00000 0.00013 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 106 12 N 1S -0.00216 0.00008 0.00094 0.00000 0.00000 107 2S 0.00431 -0.00006 -0.00169 0.00000 0.00000 108 2PX 0.00033 -0.00063 0.00004 0.00000 0.00000 109 2PY 0.00770 -0.00119 -0.00393 0.00000 0.00000 110 2PZ 0.00001 0.00000 0.00000 0.00589 -0.00338 111 3S 0.00464 -0.00023 -0.00285 0.00000 0.00000 112 3PX 0.00046 -0.00036 0.00015 0.00000 0.00000 113 3PY 0.00348 -0.00069 -0.00177 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00467 -0.00215 115 4XX -0.00017 0.00004 0.00014 0.00000 0.00000 116 4YY -0.00008 -0.00008 -0.00006 0.00000 0.00000 117 4ZZ -0.00007 0.00000 0.00007 0.00000 0.00000 118 4XY -0.00001 0.00006 0.00010 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00002 0.00004 120 4YZ 0.00000 0.00000 0.00000 0.00006 -0.00008 106 107 108 109 110 106 12 N 1S 2.06029 107 2S -0.11620 0.38522 108 2PX 0.01019 -0.02150 0.50934 109 2PY -0.00799 0.01686 0.05079 0.53445 110 2PZ 0.00003 -0.00007 -0.00004 0.00003 0.57252 111 3S -0.17677 0.38262 0.00084 -0.00084 -0.00019 112 3PX -0.00260 0.00508 0.21549 0.00736 -0.00008 113 3PY 0.00207 -0.00405 0.00734 0.21897 0.00003 114 3PZ 0.00003 -0.00008 -0.00004 0.00001 0.42638 115 4XX -0.01530 -0.00425 -0.00072 -0.00976 -0.00001 116 4YY -0.01514 -0.00465 0.00580 0.00578 -0.00001 117 4ZZ -0.01108 -0.01224 -0.00279 0.00218 0.00003 118 4XY 0.00037 -0.00096 -0.00961 0.00459 0.00000 119 4XZ 0.00000 0.00000 0.00002 0.00000 -0.00453 120 4YZ 0.00000 0.00000 0.00000 0.00002 0.00356 111 112 113 114 115 111 3S 0.39615 112 3PX 0.01367 0.09533 113 3PY -0.01085 -0.00210 0.09418 114 3PZ -0.00017 -0.00006 0.00002 0.31962 115 4XX -0.00352 -0.00040 -0.00428 -0.00001 0.00052 116 4YY -0.00467 0.00226 0.00283 -0.00001 -0.00003 117 4ZZ -0.01210 -0.00160 0.00126 0.00002 0.00019 118 4XY -0.00269 -0.00487 0.00250 0.00000 -0.00008 119 4XZ 0.00000 0.00001 0.00000 -0.00315 0.00000 120 4YZ 0.00000 0.00000 0.00001 0.00248 0.00000 116 117 118 119 120 116 4YY 0.00052 117 4ZZ 0.00024 0.00056 118 4XY 0.00008 0.00012 0.00072 119 4XZ 0.00000 0.00000 0.00000 0.00011 120 4YZ 0.00000 0.00000 0.00000 0.00001 0.00011 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.22536 2 2S 0.15152 0.26910 3 3PX 0.00000 0.00000 0.00004 4 3PY 0.00000 0.00000 0.00000 0.00053 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 6 2 H 1S -0.00001 -0.00110 0.00000 0.00000 0.00000 7 2S -0.00044 -0.00367 -0.00002 0.00000 0.00000 8 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 9 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 2S 0.00000 -0.00022 0.00000 0.00000 0.00000 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00001 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 -0.00022 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00001 -0.00110 0.00000 0.00000 0.00000 27 2S -0.00044 -0.00367 -0.00002 0.00000 0.00000 28 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00031 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00005 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00130 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00015 0.00153 0.00000 0.00000 0.00000 37 3PX -0.00006 -0.00064 0.00000 0.00000 0.00000 38 3PY 0.00026 0.00159 0.00000 0.00001 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00003 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 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00031 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00118 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00015 0.00153 0.00000 0.00000 0.00000 52 3PX -0.00010 -0.00114 0.00000 0.00000 0.00000 53 3PY 0.00029 0.00209 0.00000 0.00001 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00004 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 -0.00002 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 9 B 1S -0.00333 -0.00489 0.00000 -0.00020 0.00000 62 2S 0.03536 0.03054 0.00004 0.00184 0.00000 63 2PX 0.00215 0.00196 0.00043 0.00013 0.00000 64 2PY 0.10726 0.09810 0.00013 0.00309 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00044 66 3S 0.02592 0.03502 0.00001 0.00050 0.00000 67 3PX 0.00043 0.00029 0.00004 0.00001 0.00000 68 3PY 0.02127 0.01474 0.00001 -0.00002 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 70 4XX -0.00165 -0.00749 0.00000 -0.00004 0.00000 71 4YY 0.00730 0.01003 0.00000 0.00012 0.00000 72 4ZZ -0.00028 0.00042 0.00000 -0.00003 0.00000 73 4XY 0.00044 0.00018 -0.00011 0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00006 76 10 N 1S 0.00000 0.00011 0.00000 0.00000 0.00000 77 2S -0.00006 -0.00189 0.00000 0.00000 0.00000 78 2PX -0.00003 -0.00110 0.00000 0.00000 0.00000 79 2PY -0.00021 -0.00864 0.00000 0.00001 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00154 -0.00930 0.00003 0.00001 0.00000 82 3PX 0.00041 -0.00080 0.00000 0.00003 0.00000 83 3PY -0.00290 -0.02036 0.00001 0.00006 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 85 4XX -0.00002 -0.00048 0.00000 0.00000 0.00000 86 4YY 0.00009 0.00102 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 88 4XY 0.00003 0.00008 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 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 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00010 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.00014 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00011 0.00000 0.00000 0.00000 107 2S -0.00006 -0.00188 0.00000 0.00000 0.00000 108 2PX -0.00009 -0.00341 0.00000 0.00000 0.00000 109 2PY -0.00015 -0.00633 0.00000 0.00001 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00154 -0.00931 0.00005 -0.00001 0.00000 112 3PX 0.00001 -0.00539 0.00004 0.00003 0.00000 113 3PY -0.00250 -0.01577 0.00001 0.00002 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 115 4XX -0.00001 -0.00039 0.00000 0.00000 0.00000 116 4YY 0.00004 0.00068 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 118 4XY 0.00007 0.00032 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 2 H 1S 0.20019 7 2S 0.08649 0.09559 8 3PX 0.00000 0.00000 0.00082 9 3PY 0.00000 0.00000 0.00000 0.00068 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00046 11 3 H 1S -0.00001 -0.00044 0.00000 0.00000 0.00000 12 2S -0.00110 -0.00368 -0.00001 -0.00008 0.00000 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00009 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00001 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S 0.00000 -0.00009 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 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 0.00001 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00006 0.00000 0.00000 0.00000 37 3PX 0.00006 0.00052 0.00000 0.00000 0.00000 38 3PY 0.00004 0.00032 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 8 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 47 2S -0.00052 -0.00366 -0.00001 0.00006 0.00000 48 2PX -0.00003 -0.00028 0.00000 0.00002 0.00000 49 2PY -0.00169 -0.00945 -0.00005 0.00031 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 51 3S -0.00334 -0.00663 -0.00005 0.00001 0.00000 52 3PX 0.00064 0.00115 0.00003 0.00010 0.00000 53 3PY -0.00264 -0.00405 -0.00007 0.00009 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 55 4XX -0.00001 0.00006 0.00000 0.00000 0.00000 56 4YY 0.00003 -0.00052 0.00000 0.00003 0.00000 57 4ZZ 0.00000 0.00010 0.00000 0.00000 0.00000 58 4XY 0.00020 0.00056 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 9 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 62 2S -0.00052 -0.00366 0.00005 0.00000 0.00000 63 2PX -0.00174 -0.00983 0.00031 -0.00002 0.00000 64 2PY 0.00002 0.00011 0.00000 -0.00001 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 66 3S -0.00333 -0.00663 -0.00003 -0.00001 0.00000 67 3PX -0.00220 -0.00322 0.00011 -0.00002 0.00000 68 3PY 0.00019 0.00034 0.00002 0.00005 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 70 4XX 0.00019 0.00032 0.00003 0.00000 0.00000 71 4YY -0.00002 -0.00035 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00010 0.00000 0.00000 0.00000 73 4XY 0.00004 0.00013 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00004 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00014 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00003 0.00051 0.00000 0.00000 0.00000 82 3PX 0.00007 0.00110 0.00000 0.00000 0.00000 83 3PY 0.00001 0.00017 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00004 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00005 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 0.00003 0.00051 0.00000 0.00000 0.00000 97 3PX 0.00003 0.00044 0.00000 0.00000 0.00000 98 3PY 0.00005 0.00084 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.00112 -0.00045 -0.00014 -0.00009 0.00000 107 2S 0.02022 0.00409 0.00248 0.00152 0.00000 108 2PX 0.04707 0.02474 0.00034 0.00312 0.00000 109 2PY 0.02888 0.01518 0.00312 -0.00032 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00178 111 3S 0.04274 0.01640 0.00201 0.00123 0.00000 112 3PX 0.04375 0.03213 -0.00002 0.00099 0.00000 113 3PY 0.02683 0.01970 0.00099 0.00012 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00262 115 4XX 0.00078 0.00099 0.00002 -0.00005 0.00000 116 4YY -0.00019 0.00003 -0.00006 0.00000 0.00000 117 4ZZ -0.00065 -0.00083 -0.00004 -0.00003 0.00000 118 4XY 0.00211 0.00038 0.00005 0.00003 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 11 12 13 14 15 11 3 H 1S 0.22535 12 2S 0.15152 0.26907 13 3PX 0.00000 0.00000 0.00047 14 3PY 0.00000 0.00000 0.00000 0.00010 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 16 4 H 1S -0.00001 -0.00110 0.00000 0.00000 0.00000 17 2S -0.00044 -0.00367 0.00000 -0.00001 0.00000 18 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 19 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 -0.00022 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S 0.00000 0.00001 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00031 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00124 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00015 0.00153 0.00000 0.00000 0.00000 37 3PX 0.00019 0.00088 0.00001 0.00000 0.00000 38 3PY 0.00001 0.00007 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00001 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 0.00000 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 8 B 1S -0.00333 -0.00490 -0.00018 -0.00003 0.00000 47 2S 0.03536 0.03055 0.00161 0.00026 0.00000 48 2PX 0.09410 0.08607 0.00210 0.00078 0.00000 49 2PY 0.01529 0.01398 0.00078 0.00010 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00044 51 3S 0.02592 0.03503 0.00044 0.00007 0.00000 52 3PX 0.01867 0.01295 -0.00007 0.00007 0.00000 53 3PY 0.00303 0.00210 0.00007 -0.00003 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 55 4XX 0.00502 0.00737 0.00008 -0.00003 0.00000 56 4YY -0.00169 -0.00577 -0.00005 -0.00001 0.00000 57 4ZZ -0.00028 0.00042 -0.00002 0.00000 0.00000 58 4XY 0.00275 0.00112 0.00004 -0.00006 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 61 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00031 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00093 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00032 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00015 0.00153 0.00000 0.00000 0.00000 67 3PX 0.00027 0.00212 0.00000 0.00000 0.00000 68 3PY -0.00008 -0.00117 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00005 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00010 0.00000 0.00000 0.00000 82 3PX 0.00000 -0.00013 0.00000 0.00000 0.00000 83 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00011 0.00000 0.00000 0.00000 92 2S -0.00006 -0.00188 0.00000 0.00000 0.00000 93 2PX -0.00024 -0.00971 0.00001 0.00000 0.00000 94 2PY 0.00000 -0.00003 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00154 -0.00931 0.00002 0.00001 0.00000 97 3PX -0.00284 -0.02191 0.00009 0.00000 0.00000 98 3PY 0.00035 0.00075 0.00001 -0.00001 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 100 4XX 0.00011 0.00109 0.00000 0.00000 0.00000 101 4YY -0.00001 -0.00042 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00005 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00011 0.00000 0.00000 0.00000 107 2S -0.00006 -0.00189 0.00000 0.00000 0.00000 108 2PX -0.00009 -0.00396 0.00000 0.00000 0.00000 109 2PY -0.00015 -0.00578 0.00000 0.00001 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00153 -0.00929 -0.00002 0.00005 0.00000 112 3PX -0.00184 -0.01048 0.00001 0.00000 0.00000 113 3PY -0.00065 -0.01066 0.00002 0.00007 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 115 4XX 0.00001 0.00031 0.00000 0.00000 0.00000 116 4YY 0.00001 -0.00011 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 118 4XY 0.00008 0.00041 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 4 H 1S 0.20018 17 2S 0.08648 0.09558 18 3PX 0.00000 0.00000 0.00048 19 3PY 0.00000 0.00000 0.00000 0.00102 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00046 21 5 H 1S -0.00001 -0.00044 0.00000 0.00000 0.00000 22 2S -0.00110 -0.00367 -0.00009 0.00000 0.00000 23 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S 0.00000 -0.00009 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 32 2S -0.00052 -0.00366 0.00005 -0.00001 0.00000 33 2PX -0.00100 -0.00545 0.00012 0.00000 0.00000 34 2PY -0.00072 -0.00426 0.00012 0.00003 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 36 3S -0.00333 -0.00662 0.00006 -0.00009 0.00000 37 3PX -0.00230 -0.00371 0.00000 -0.00006 0.00000 38 3PY 0.00029 0.00082 0.00023 -0.00002 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 40 4XX -0.00016 -0.00136 0.00000 0.00000 0.00000 41 4YY 0.00016 0.00114 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00010 0.00000 0.00000 0.00000 43 4XY 0.00020 0.00032 0.00001 0.00001 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 8 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 47 2S -0.00052 -0.00365 0.00003 0.00001 0.00000 48 2PX -0.00051 -0.00272 0.00002 0.00002 0.00000 49 2PY -0.00121 -0.00699 0.00012 0.00011 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 51 3S -0.00333 -0.00663 0.00005 -0.00009 0.00000 52 3PX -0.00149 -0.00246 0.00001 -0.00005 0.00000 53 3PY -0.00051 -0.00043 0.00018 0.00002 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 55 4XX -0.00010 -0.00113 0.00000 0.00000 0.00000 56 4YY 0.00029 0.00140 0.00000 0.00001 0.00000 57 4ZZ 0.00000 0.00010 0.00000 0.00000 0.00000 58 4XY 0.00002 -0.00017 0.00000 0.00002 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 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00006 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 68 3PY 0.00009 0.00082 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00004 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00003 0.00051 0.00000 0.00000 0.00000 82 3PX 0.00001 0.00021 0.00000 0.00000 0.00000 83 3PY 0.00007 0.00106 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.00112 -0.00045 0.00000 -0.00022 0.00000 92 2S 0.02022 0.00410 0.00008 0.00392 0.00000 93 2PX 0.00150 0.00079 0.00156 0.00026 0.00000 94 2PY 0.07444 0.03913 0.00026 0.00420 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00178 96 3S 0.04273 0.01639 0.00006 0.00317 0.00000 97 3PX 0.00139 0.00102 0.00123 0.00008 0.00000 98 3PY 0.06918 0.05081 0.00008 0.00069 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00262 100 4XX -0.00068 -0.00124 0.00000 -0.00004 0.00000 101 4YY 0.00321 0.00260 0.00000 0.00009 0.00000 102 4ZZ -0.00065 -0.00083 0.00000 -0.00007 0.00000 103 4XY 0.00017 0.00003 -0.00006 0.00001 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00004 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00016 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00003 0.00051 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 113 3PY 0.00008 0.00125 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5 H 1S 0.22534 22 2S 0.15154 0.26917 23 3PX 0.00000 0.00000 0.00035 24 3PY 0.00000 0.00000 0.00000 0.00022 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 26 6 H 1S -0.00001 -0.00110 0.00000 0.00000 0.00000 27 2S -0.00044 -0.00367 0.00000 -0.00002 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00009 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.00333 -0.00489 -0.00013 -0.00008 0.00000 32 2S 0.03535 0.03052 0.00116 0.00071 0.00000 33 2PX 0.06784 0.06207 0.00068 0.00154 0.00000 34 2PY 0.04153 0.03801 0.00154 0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00044 36 3S 0.02592 0.03505 0.00032 0.00020 0.00000 37 3PX 0.01345 0.00932 -0.00013 0.00014 0.00000 38 3PY 0.00824 0.00572 0.00014 -0.00011 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 40 4XX 0.00147 0.00246 0.00003 -0.00006 0.00000 41 4YY -0.00077 -0.00193 -0.00007 0.00000 0.00000 42 4ZZ -0.00028 0.00042 -0.00002 -0.00001 0.00000 43 4XY 0.00539 0.00220 0.00005 0.00002 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00031 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00099 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00026 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00015 0.00153 0.00000 0.00000 0.00000 52 3PX 0.00008 -0.00005 0.00001 0.00000 0.00000 53 3PY 0.00011 0.00100 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00004 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 0.00003 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 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00031 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00056 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00069 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00015 0.00153 0.00000 0.00000 0.00000 67 3PX 0.00020 0.00168 0.00000 0.00000 0.00000 68 3PY -0.00001 -0.00073 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00006 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.00011 0.00000 0.00000 0.00000 77 2S -0.00006 -0.00189 0.00000 0.00000 0.00000 78 2PX -0.00003 -0.00150 0.00000 0.00000 0.00000 79 2PY -0.00021 -0.00825 0.00000 0.00001 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00154 -0.00932 -0.00001 0.00005 0.00000 82 3PX -0.00090 -0.00444 0.00000 -0.00001 0.00000 83 3PY -0.00159 -0.01673 0.00000 0.00010 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 85 4XX 0.00000 -0.00004 0.00000 0.00000 0.00000 86 4YY 0.00006 0.00040 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 88 4XY 0.00004 0.00026 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00011 0.00000 0.00000 0.00000 92 2S -0.00006 -0.00189 0.00000 0.00000 0.00000 93 2PX -0.00024 -0.00955 0.00001 0.00000 0.00000 94 2PY 0.00000 -0.00019 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00154 -0.00931 0.00004 0.00000 0.00000 97 3PX -0.00231 -0.02046 0.00011 0.00000 0.00000 98 3PY -0.00018 -0.00070 0.00000 -0.00001 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 100 4XX 0.00009 0.00082 0.00000 0.00000 0.00000 101 4YY -0.00001 -0.00026 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 103 4XY 0.00001 0.00005 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00010 0.00000 0.00000 0.00000 112 3PX 0.00000 -0.00009 0.00000 0.00000 0.00000 113 3PY 0.00000 -0.00006 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6 H 1S 0.20019 27 2S 0.08648 0.09556 28 3PX 0.00000 0.00000 0.00095 29 3PY 0.00000 0.00000 0.00000 0.00055 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00046 31 7 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 32 2S -0.00052 -0.00366 -0.00002 0.00006 0.00000 33 2PX -0.00032 -0.00203 0.00001 0.00008 0.00000 34 2PY -0.00139 -0.00769 -0.00004 0.00023 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 36 3S -0.00333 -0.00662 -0.00008 0.00004 0.00000 37 3PX 0.00068 0.00134 -0.00001 0.00019 0.00000 38 3PY -0.00268 -0.00423 -0.00007 0.00004 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 40 4XX 0.00005 0.00065 0.00000 -0.00001 0.00000 41 4YY -0.00013 -0.00121 0.00000 0.00001 0.00000 42 4ZZ 0.00000 0.00010 0.00000 0.00000 0.00000 43 4XY 0.00029 0.00066 0.00001 0.00001 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 8 B 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 0.00001 0.00000 0.00000 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 0.00006 0.00000 0.00000 0.00000 52 3PX 0.00008 0.00072 0.00000 0.00000 0.00000 53 3PY 0.00001 0.00012 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00001 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 9 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 62 2S -0.00052 -0.00366 0.00003 0.00001 0.00000 63 2PX -0.00155 -0.00885 0.00021 0.00006 0.00000 64 2PY -0.00017 -0.00087 0.00001 -0.00001 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 66 3S -0.00334 -0.00663 -0.00007 0.00003 0.00000 67 3PX -0.00135 -0.00178 0.00007 0.00008 0.00000 68 3PY -0.00066 -0.00111 -0.00003 0.00003 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 70 4XX 0.00031 0.00114 0.00002 0.00000 0.00000 71 4YY -0.00004 -0.00078 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00010 0.00000 0.00000 0.00000 73 4XY -0.00005 -0.00026 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.00112 -0.00045 -0.00019 -0.00003 0.00000 77 2S 0.02023 0.00409 0.00344 0.00056 0.00000 78 2PX 0.06535 0.03435 0.00254 0.00159 0.00000 79 2PY 0.01060 0.00557 0.00159 0.00055 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00178 81 3S 0.04274 0.01640 0.00279 0.00045 0.00000 82 3PX 0.06072 0.04458 0.00033 0.00050 0.00000 83 3PY 0.00985 0.00724 0.00050 0.00074 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00262 85 4XX 0.00227 0.00204 0.00006 -0.00002 0.00000 86 4YY -0.00065 -0.00084 -0.00005 0.00000 0.00000 87 4ZZ -0.00065 -0.00083 -0.00006 -0.00001 0.00000 88 4XY 0.00108 0.00020 0.00003 -0.00003 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00004 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00010 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00007 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00003 0.00051 0.00000 0.00000 0.00000 97 3PX 0.00005 0.00079 0.00000 0.00000 0.00000 98 3PY 0.00003 0.00048 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00004 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00016 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00003 0.00051 0.00000 0.00000 0.00000 112 3PX 0.00008 0.00127 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 7 B 1S 2.05058 32 2S -0.00201 0.20615 33 2PX 0.00000 0.00000 0.33469 34 2PY 0.00000 0.00000 0.00000 0.32733 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.11404 36 3S -0.01619 0.08067 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.02910 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.03238 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.03754 40 4XX -0.00193 0.00183 0.00000 0.00000 0.00000 41 4YY -0.00193 0.00257 0.00000 0.00000 0.00000 42 4ZZ -0.00129 -0.00932 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 8 B 1S 0.00000 0.00000 0.00003 0.00000 0.00000 47 2S 0.00000 -0.00048 -0.00181 0.00008 0.00000 48 2PX 0.00002 -0.00157 -0.00416 0.00031 0.00000 49 2PY 0.00000 -0.00015 -0.00053 -0.00005 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00031 51 3S 0.00002 0.00015 -0.00421 -0.00008 0.00000 52 3PX 0.00019 0.00291 0.00298 -0.00055 0.00000 53 3PY 0.00001 -0.00054 -0.00243 -0.00178 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00077 55 4XX 0.00000 0.00030 0.00144 -0.00003 0.00000 56 4YY 0.00000 -0.00004 -0.00017 0.00000 0.00000 57 4ZZ 0.00000 0.00001 0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00003 -0.00006 -0.00003 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00012 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 61 9 B 1S 0.00000 0.00000 0.00000 0.00003 0.00000 62 2S 0.00000 -0.00048 0.00005 -0.00178 0.00000 63 2PX 0.00001 -0.00054 0.00000 -0.00172 0.00000 64 2PY 0.00002 -0.00119 0.00037 -0.00308 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00031 66 3S 0.00002 0.00015 -0.00060 -0.00369 0.00000 67 3PX 0.00005 -0.00113 -0.00028 -0.00592 0.00000 68 3PY 0.00016 0.00349 -0.00125 0.00566 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00076 70 4XX 0.00000 -0.00006 0.00000 -0.00026 0.00000 71 4YY 0.00000 0.00029 0.00003 0.00118 0.00000 72 4ZZ 0.00000 0.00001 0.00000 0.00002 0.00000 73 4XY 0.00000 0.00001 0.00001 0.00018 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00006 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00008 76 10 N 1S 0.00000 -0.00069 -0.00004 -0.00340 0.00000 77 2S -0.00033 0.00966 0.00055 0.04289 0.00000 78 2PX -0.00003 0.00037 0.00182 0.00127 0.00000 79 2PY -0.00198 0.03336 0.00223 0.08748 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01722 81 3S -0.00328 0.01948 -0.00039 0.04768 0.00000 82 3PX -0.00030 0.00093 -0.00161 0.00039 0.00000 83 3PY -0.00795 0.04267 0.00062 0.03243 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03726 85 4XX 0.00001 -0.00062 0.00000 -0.00136 0.00000 86 4YY -0.00014 0.00171 0.00026 -0.00004 0.00000 87 4ZZ 0.00000 -0.00027 0.00000 -0.00050 0.00000 88 4XY 0.00000 0.00002 0.00153 0.00023 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00060 91 11 N 1S 0.00000 -0.00069 -0.00303 -0.00042 0.00000 92 2S -0.00033 0.00968 0.03817 0.00532 0.00000 93 2PX -0.00176 0.02978 0.06487 0.01557 0.00000 94 2PY -0.00026 0.00398 0.01315 -0.00073 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01726 96 3S -0.00328 0.01950 0.04395 0.00333 0.00000 97 3PX -0.00676 0.03734 0.02212 0.00679 0.00000 98 3PY -0.00150 0.00628 0.00619 -0.00329 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.03732 100 4XX -0.00012 0.00135 -0.00106 0.00122 0.00000 101 4YY 0.00002 -0.00059 -0.00078 -0.00015 0.00000 102 4ZZ 0.00000 -0.00027 -0.00046 -0.00004 0.00000 103 4XY -0.00004 0.00035 0.00097 0.00040 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00048 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00016 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 -0.00003 -0.00002 0.00000 108 2PX 0.00000 -0.00002 0.00000 -0.00007 0.00000 109 2PY 0.00000 -0.00001 -0.00007 0.00002 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 111 3S 0.00001 -0.00112 -0.00129 -0.00079 0.00000 112 3PX 0.00001 -0.00067 0.00064 -0.00165 0.00000 113 3PY 0.00001 -0.00041 -0.00164 0.00074 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00121 115 4XX 0.00000 0.00000 0.00002 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 -0.00001 -0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.05779 37 3PX 0.00000 0.02513 38 3PY 0.00000 0.00000 0.02367 39 3PZ 0.00000 0.00000 0.00000 0.03186 40 4XX 0.00113 0.00000 0.00000 0.00000 0.00378 41 4YY 0.00053 0.00000 0.00000 0.00000 -0.00094 42 4ZZ -0.00281 0.00000 0.00000 0.00000 -0.00002 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 8 B 1S 0.00002 0.00021 0.00000 0.00000 0.00000 47 2S 0.00015 0.00173 0.00063 0.00000 0.00020 48 2PX -0.00421 -0.00100 0.00206 0.00000 0.00108 49 2PY -0.00008 0.00019 -0.00303 0.00000 0.00007 50 2PZ 0.00000 0.00000 0.00000 0.00076 0.00000 51 3S 0.00296 0.00016 0.00019 0.00000 0.00017 52 3PX 0.00053 -0.00239 -0.00004 0.00000 0.00073 53 3PY -0.00017 -0.00052 -0.00352 0.00000 -0.00013 54 3PZ 0.00000 0.00000 0.00000 0.00094 0.00000 55 4XX 0.00041 0.00046 0.00005 0.00000 0.00016 56 4YY -0.00023 -0.00029 -0.00001 0.00000 -0.00001 57 4ZZ 0.00004 -0.00006 -0.00004 0.00000 0.00000 58 4XY -0.00004 0.00002 -0.00034 0.00000 0.00003 59 4XZ 0.00000 0.00000 0.00000 0.00025 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 61 9 B 1S 0.00002 0.00001 0.00020 0.00000 0.00000 62 2S 0.00015 0.00179 0.00057 0.00000 0.00001 63 2PX -0.00060 -0.00178 -0.00102 0.00000 0.00000 64 2PY -0.00370 0.00366 -0.00263 0.00000 -0.00003 65 2PZ 0.00000 0.00000 0.00000 0.00076 0.00000 66 3S 0.00296 0.00050 -0.00014 0.00000 0.00004 67 3PX -0.00040 -0.00193 -0.00233 0.00000 0.00015 68 3PY 0.00074 -0.00112 -0.00108 0.00000 -0.00064 69 3PZ 0.00000 0.00000 0.00000 0.00094 0.00000 70 4XX -0.00031 0.00007 -0.00027 0.00000 0.00000 71 4YY 0.00048 -0.00013 0.00035 0.00000 -0.00002 72 4ZZ 0.00004 -0.00010 0.00000 0.00000 0.00000 73 4XY -0.00003 -0.00014 0.00002 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00016 0.00000 76 10 N 1S 0.00013 0.00005 0.00018 0.00000 0.00001 77 2S -0.00294 -0.00067 -0.00167 0.00000 -0.00080 78 2PX 0.00047 0.00739 0.00028 0.00000 0.00010 79 2PY 0.01095 0.00252 0.00238 0.00000 -0.00164 80 2PZ 0.00000 0.00000 0.00000 0.01388 0.00000 81 3S -0.00732 -0.00083 -0.00664 0.00000 -0.00326 82 3PX 0.00113 0.00837 0.00039 0.00000 -0.00004 83 3PY 0.01756 0.00249 0.00021 0.00000 -0.00327 84 3PZ 0.00000 0.00000 0.00000 0.03360 0.00000 85 4XX -0.00067 -0.00003 -0.00018 0.00000 0.00005 86 4YY 0.00119 0.00012 0.00000 0.00000 0.00003 87 4ZZ 0.00006 0.00000 0.00024 0.00000 0.00001 88 4XY -0.00002 0.00000 0.00000 0.00000 -0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 91 11 N 1S 0.00013 0.00007 0.00016 0.00000 -0.00054 92 2S -0.00293 -0.00046 -0.00188 0.00000 0.00693 93 2PX 0.00921 0.00031 0.00742 0.00000 0.00316 94 2PY 0.00221 0.00183 0.00301 0.00000 0.00477 95 2PZ 0.00000 0.00000 0.00000 0.01390 0.00000 96 3S -0.00731 -0.00475 -0.00274 0.00000 0.00779 97 3PX 0.01417 0.00012 0.00679 0.00000 0.00143 98 3PY 0.00453 0.00156 0.00300 0.00000 0.00274 99 3PZ 0.00000 0.00000 0.00000 0.03365 0.00000 100 4XX 0.00118 -0.00009 0.00029 0.00000 0.00006 101 4YY -0.00071 -0.00015 -0.00007 0.00000 -0.00029 102 4ZZ 0.00006 0.00023 0.00002 0.00000 -0.00008 103 4XY 0.00003 0.00000 -0.00005 0.00000 -0.00010 104 4XZ 0.00000 0.00000 0.00000 0.00016 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 106 12 N 1S 0.00001 0.00005 0.00003 0.00000 0.00000 107 2S -0.00015 -0.00076 -0.00047 0.00000 0.00000 108 2PX -0.00020 -0.00092 0.00006 0.00000 0.00000 109 2PY -0.00012 0.00006 -0.00045 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00071 0.00000 111 3S -0.00235 -0.00092 -0.00057 0.00000 -0.00001 112 3PX -0.00090 -0.00070 -0.00074 0.00000 0.00008 113 3PY -0.00055 -0.00074 -0.00016 0.00000 -0.00014 114 3PZ 0.00000 0.00000 0.00000 -0.00418 0.00000 115 4XX 0.00001 0.00011 -0.00002 0.00000 0.00000 116 4YY 0.00004 -0.00004 0.00005 0.00000 0.00000 117 4ZZ 0.00001 -0.00002 -0.00001 0.00000 0.00000 118 4XY -0.00004 0.00004 0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 41 42 43 44 45 41 4YY 0.00375 42 4ZZ -0.00009 0.00104 43 4XY 0.00000 0.00000 0.00340 44 4XZ 0.00000 0.00000 0.00000 0.00115 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00143 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00002 0.00001 0.00006 0.00000 0.00000 48 2PX -0.00010 0.00001 0.00018 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00008 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00015 -0.00001 51 3S -0.00010 0.00004 0.00007 0.00000 0.00000 52 3PX -0.00045 -0.00013 -0.00003 0.00000 0.00000 53 3PY 0.00004 0.00003 -0.00025 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00032 -0.00003 55 4XX -0.00001 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 -0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00007 0.00001 0.00016 0.00000 0.00000 63 2PX 0.00012 0.00001 0.00005 0.00000 0.00000 64 2PY 0.00050 0.00001 0.00050 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00015 66 3S -0.00007 0.00004 0.00018 0.00000 0.00000 67 3PX -0.00041 0.00007 -0.00006 0.00000 0.00000 68 3PY 0.00085 -0.00017 0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00033 70 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00009 0.00000 0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00007 0.00000 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 76 10 N 1S -0.00070 0.00000 -0.00002 0.00000 0.00000 77 2S 0.00883 -0.00035 0.00017 0.00000 0.00000 78 2PX 0.00106 -0.00001 0.00370 0.00000 0.00000 79 2PY 0.00848 -0.00079 0.00096 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00011 0.00484 81 3S 0.01022 -0.00156 0.00028 0.00000 0.00000 82 3PX 0.00055 -0.00002 0.00266 0.00000 0.00000 83 3PY 0.00403 -0.00201 0.00020 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00016 0.00529 85 4XX -0.00018 0.00001 0.00000 0.00000 0.00000 86 4YY -0.00008 -0.00003 -0.00003 0.00000 0.00000 87 4ZZ -0.00012 0.00002 -0.00001 0.00000 0.00000 88 4XY -0.00003 0.00000 -0.00034 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 90 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 91 11 N 1S 0.00005 0.00000 -0.00021 0.00000 0.00000 92 2S -0.00099 -0.00035 0.00226 0.00000 0.00000 93 2PX -0.00128 -0.00071 0.00511 0.00000 0.00000 94 2PY 0.00038 -0.00010 0.00052 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00423 0.00073 96 3S -0.00230 -0.00156 0.00175 0.00000 0.00000 97 3PX -0.00134 -0.00179 0.00089 0.00000 0.00000 98 3PY -0.00046 -0.00024 0.00087 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00455 0.00090 100 4XX -0.00004 -0.00001 -0.00018 0.00000 0.00000 101 4YY 0.00006 0.00001 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00002 -0.00005 0.00000 0.00000 103 4XY -0.00002 -0.00002 -0.00007 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 105 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00002 0.00002 0.00002 0.00000 0.00000 112 3PX -0.00011 0.00002 -0.00001 0.00000 0.00000 113 3PY 0.00005 0.00001 0.00003 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 8 B 1S 2.05058 47 2S -0.00201 0.20614 48 2PX 0.00000 0.00000 0.34182 49 2PY 0.00000 0.00000 0.00000 0.32017 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.11402 51 3S -0.01619 0.08070 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.02583 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.03569 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.03753 55 4XX -0.00194 0.00107 0.00000 0.00000 0.00000 56 4YY -0.00193 0.00333 0.00000 0.00000 0.00000 57 4ZZ -0.00129 -0.00932 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 9 B 1S 0.00000 0.00000 0.00000 0.00002 0.00000 62 2S 0.00000 -0.00048 -0.00024 -0.00148 0.00000 63 2PX 0.00002 -0.00107 -0.00038 -0.00278 0.00000 64 2PY 0.00001 -0.00066 0.00015 -0.00141 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00031 66 3S 0.00002 0.00015 -0.00163 -0.00267 0.00000 67 3PX 0.00011 -0.00115 -0.00032 -0.00664 0.00000 68 3PY 0.00010 0.00352 -0.00008 0.00527 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00077 70 4XX 0.00000 -0.00009 -0.00001 -0.00024 0.00000 71 4YY 0.00000 0.00019 0.00016 0.00052 0.00000 72 4ZZ 0.00000 0.00001 0.00000 0.00002 0.00000 73 4XY 0.00000 0.00013 0.00018 0.00053 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00010 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 76 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 -0.00004 -0.00001 0.00000 78 2PX 0.00000 -0.00002 -0.00006 -0.00004 0.00000 79 2PY 0.00000 0.00000 -0.00004 0.00001 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 81 3S 0.00001 -0.00112 -0.00180 -0.00029 0.00000 82 3PX 0.00002 -0.00093 -0.00027 -0.00084 0.00000 83 3PY 0.00000 -0.00015 -0.00084 0.00003 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00121 85 4XX 0.00000 0.00000 0.00001 -0.00001 0.00000 86 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 -0.00068 -0.00222 -0.00123 0.00000 92 2S -0.00033 0.00964 0.02797 0.01543 0.00000 93 2PX -0.00128 0.02192 0.02803 0.03197 0.00000 94 2PY -0.00073 0.01177 0.02860 0.00416 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01720 96 3S -0.00327 0.01945 0.03390 0.01338 0.00000 97 3PX -0.00463 0.02677 0.00523 0.01528 0.00000 98 3PY -0.00362 0.01683 0.01447 -0.00312 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.03723 100 4XX -0.00005 0.00063 -0.00155 0.00152 0.00000 101 4YY 0.00003 -0.00033 0.00057 -0.00080 0.00000 102 4ZZ 0.00000 -0.00027 -0.00035 -0.00015 0.00000 103 4XY -0.00010 0.00081 0.00081 0.00006 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00030 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00033 106 12 N 1S 0.00000 -0.00069 -0.00009 -0.00336 0.00000 107 2S -0.00033 0.00968 0.00116 0.04235 0.00000 108 2PX -0.00005 0.00096 0.00104 0.00380 0.00000 109 2PY -0.00197 0.03281 0.00283 0.08520 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01726 111 3S -0.00328 0.01949 0.00224 0.04504 0.00000 112 3PX -0.00002 0.00078 -0.00318 0.00215 0.00000 113 3PY -0.00823 0.04282 0.00191 0.03090 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03734 115 4XX 0.00000 -0.00055 0.00000 -0.00139 0.00000 116 4YY -0.00012 0.00155 0.00016 0.00013 0.00000 117 4ZZ 0.00000 -0.00027 -0.00002 -0.00048 0.00000 118 4XY -0.00002 0.00011 0.00156 0.00015 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 51 52 53 54 55 51 3S 0.05781 52 3PX 0.00000 0.02654 53 3PY 0.00000 0.00000 0.02227 54 3PZ 0.00000 0.00000 0.00000 0.03186 55 4XX 0.00173 0.00000 0.00000 0.00000 0.00342 56 4YY -0.00007 0.00000 0.00000 0.00000 -0.00081 57 4ZZ -0.00281 0.00000 0.00000 0.00000 0.00006 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 9 B 1S 0.00002 0.00005 0.00015 0.00000 0.00000 62 2S 0.00015 0.00294 -0.00058 0.00000 0.00008 63 2PX -0.00163 0.00214 -0.00435 0.00000 0.00013 64 2PY -0.00266 0.00219 -0.00176 0.00000 0.00011 65 2PZ 0.00000 0.00000 0.00000 0.00076 0.00000 66 3S 0.00296 0.00075 -0.00041 0.00000 0.00024 67 3PX -0.00049 0.00001 -0.00422 0.00000 0.00030 68 3PY 0.00085 -0.00254 0.00029 0.00000 -0.00072 69 3PZ 0.00000 0.00000 0.00000 0.00094 0.00000 70 4XX -0.00035 0.00035 -0.00041 0.00000 0.00000 71 4YY 0.00040 -0.00053 0.00035 0.00000 -0.00002 72 4ZZ 0.00004 -0.00015 0.00006 0.00000 0.00000 73 4XY 0.00009 0.00014 0.00000 0.00000 -0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00023 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000 76 10 N 1S 0.00001 0.00006 0.00001 0.00000 0.00000 77 2S -0.00015 -0.00106 -0.00017 0.00000 0.00000 78 2PX -0.00027 -0.00136 0.00003 0.00000 0.00000 79 2PY -0.00004 0.00003 0.00005 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00071 0.00000 81 3S -0.00235 -0.00128 -0.00021 0.00000 0.00000 82 3PX -0.00125 -0.00162 -0.00038 0.00000 0.00006 83 3PY -0.00020 -0.00038 0.00002 0.00000 -0.00008 84 3PZ 0.00000 0.00000 0.00000 -0.00418 0.00000 85 4XX -0.00002 0.00019 -0.00001 0.00000 0.00000 86 4YY 0.00005 -0.00005 0.00001 0.00000 0.00000 87 4ZZ 0.00001 -0.00003 0.00000 0.00000 0.00000 88 4XY -0.00002 0.00002 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00013 -0.00003 0.00026 0.00000 -0.00024 92 2S -0.00293 0.00075 -0.00308 0.00000 0.00334 93 2PX 0.00622 0.00020 0.01035 0.00000 -0.00123 94 2PY 0.00520 0.00252 -0.00050 0.00000 0.00599 95 2PZ 0.00000 0.00000 0.00000 0.01389 0.00000 96 3S -0.00731 -0.00223 -0.00521 0.00000 0.00357 97 3PX 0.00892 0.00262 0.00878 0.00000 -0.00119 98 3PY 0.00980 0.00146 -0.00138 0.00000 0.00407 99 3PZ 0.00000 0.00000 0.00000 0.03362 0.00000 100 4XX 0.00088 -0.00012 0.00030 0.00000 0.00011 101 4YY -0.00051 -0.00016 -0.00007 0.00000 -0.00040 102 4ZZ 0.00006 0.00017 0.00007 0.00000 -0.00002 103 4XY 0.00014 0.00000 -0.00004 0.00000 -0.00003 104 4XZ 0.00000 0.00000 0.00000 0.00011 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00011 0.00000 106 12 N 1S 0.00013 -0.00005 0.00027 0.00000 0.00001 107 2S -0.00293 0.00058 -0.00291 0.00000 -0.00069 108 2PX -0.00002 0.00987 0.00063 0.00000 0.00021 109 2PY 0.01145 -0.00160 0.00366 0.00000 -0.00154 110 2PZ 0.00000 0.00000 0.00000 0.01390 0.00000 111 3S -0.00731 0.00053 -0.00801 0.00000 -0.00327 112 3PX -0.00040 0.01243 0.00029 0.00000 -0.00010 113 3PY 0.01910 -0.00180 0.00055 0.00000 -0.00316 114 3PZ 0.00000 0.00000 0.00000 0.03363 0.00000 115 4XX -0.00041 0.00002 -0.00015 0.00000 0.00004 116 4YY 0.00087 -0.00011 0.00010 0.00000 0.00002 117 4ZZ 0.00006 0.00001 0.00023 0.00000 0.00001 118 4XY 0.00004 0.00006 0.00000 0.00000 -0.00001 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00022 0.00000 56 57 58 59 60 56 4YY 0.00333 57 4ZZ -0.00017 0.00104 58 4XY 0.00000 0.00000 0.00392 59 4XZ 0.00000 0.00000 0.00000 0.00088 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00170 61 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00005 0.00001 0.00021 0.00000 0.00000 63 2PX -0.00005 0.00001 0.00043 0.00000 0.00000 64 2PY 0.00007 0.00000 0.00045 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00013 66 3S -0.00029 0.00004 0.00019 0.00000 0.00000 67 3PX -0.00052 0.00008 0.00002 0.00000 0.00000 68 3PY 0.00067 -0.00018 0.00015 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00030 70 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 71 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00006 0.00000 0.00008 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00002 0.00002 0.00001 0.00000 0.00000 82 3PX -0.00006 0.00003 -0.00003 0.00000 0.00000 83 3PY 0.00001 0.00000 0.00001 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00002 0.00000 -0.00049 0.00000 0.00000 92 2S -0.00034 -0.00035 0.00519 0.00000 0.00000 93 2PX 0.00166 -0.00052 0.00546 0.00000 0.00000 94 2PY -0.00062 -0.00029 0.00140 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00302 0.00193 96 3S 0.00025 -0.00155 0.00342 0.00000 0.00000 97 3PX 0.00193 -0.00132 0.00058 0.00000 0.00000 98 3PY -0.00111 -0.00071 -0.00014 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00319 0.00226 100 4XX -0.00022 0.00000 -0.00016 0.00000 0.00000 101 4YY 0.00009 0.00000 -0.00004 0.00000 0.00000 102 4ZZ -0.00002 0.00002 -0.00008 0.00000 0.00000 103 4XY 0.00002 -0.00003 0.00004 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00006 105 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000 106 12 N 1S -0.00065 0.00000 -0.00007 0.00000 0.00000 107 2S 0.00817 -0.00036 0.00072 0.00000 0.00000 108 2PX 0.00047 -0.00002 0.00369 0.00000 0.00000 109 2PY 0.00871 -0.00078 0.00112 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00008 0.00488 111 3S 0.01024 -0.00156 0.00028 0.00000 0.00000 112 3PX 0.00033 -0.00006 0.00265 0.00000 0.00000 113 3PY 0.00424 -0.00197 0.00017 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00005 0.00540 115 4XX -0.00016 0.00001 0.00000 0.00000 0.00000 116 4YY -0.00005 -0.00004 -0.00007 0.00000 0.00000 117 4ZZ -0.00013 0.00002 0.00000 0.00000 0.00000 118 4XY -0.00002 0.00000 -0.00034 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 120 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 61 62 63 64 65 61 9 B 1S 2.05059 62 2S -0.00201 0.20614 63 2PX 0.00000 0.00000 0.31648 64 2PY 0.00000 0.00000 0.00000 0.34558 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.11403 66 3S -0.01619 0.08068 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.03734 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.02417 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03754 70 4XX -0.00193 0.00370 0.00000 0.00000 0.00000 71 4YY -0.00194 0.00070 0.00000 0.00000 0.00000 72 4ZZ -0.00129 -0.00932 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 -0.00069 -0.00206 -0.00139 0.00000 77 2S -0.00033 0.00967 0.02590 0.01759 0.00000 78 2PX -0.00121 0.01990 0.02401 0.03000 0.00000 79 2PY -0.00080 0.01386 0.03338 0.00547 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01725 81 3S -0.00328 0.01949 0.02473 0.02255 0.00000 82 3PX -0.00560 0.02730 0.00405 0.01578 0.00000 83 3PY -0.00265 0.01631 0.01661 -0.00463 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03732 85 4XX 0.00000 0.00019 -0.00126 0.00145 0.00000 86 4YY -0.00001 0.00003 0.00053 -0.00095 0.00000 87 4ZZ 0.00000 -0.00027 -0.00027 -0.00023 0.00000 88 4XY -0.00012 0.00089 0.00078 0.00005 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00049 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00015 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 0.00000 -0.00005 0.00000 93 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 94 2PY 0.00000 -0.00003 -0.00001 -0.00011 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 96 3S 0.00001 -0.00112 -0.00004 -0.00205 0.00000 97 3PX 0.00000 -0.00002 -0.00062 -0.00013 0.00000 98 3PY 0.00002 -0.00106 -0.00013 -0.00102 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00121 100 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 -0.00069 -0.00291 -0.00054 0.00000 107 2S -0.00033 0.00966 0.03661 0.00683 0.00000 108 2PX -0.00170 0.02828 0.06003 0.01606 0.00000 109 2PY -0.00031 0.00545 0.01846 -0.00174 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01722 111 3S -0.00327 0.01947 0.03741 0.00988 0.00000 112 3PX -0.00744 0.03770 0.01941 0.00906 0.00000 113 3PY -0.00081 0.00590 0.00964 -0.00628 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03725 115 4XX -0.00006 0.00098 -0.00070 0.00105 0.00000 116 4YY 0.00001 -0.00039 -0.00084 -0.00017 0.00000 117 4ZZ 0.00000 -0.00027 -0.00040 -0.00010 0.00000 118 4XY -0.00008 0.00052 0.00084 0.00042 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00061 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 66 67 68 69 70 66 3S 0.05780 67 3PX 0.00000 0.02154 68 3PY 0.00000 0.00000 0.02727 69 3PZ 0.00000 0.00000 0.00000 0.03186 70 4XX -0.00037 0.00000 0.00000 0.00000 0.00298 71 4YY 0.00202 0.00000 0.00000 0.00000 -0.00070 72 4ZZ -0.00281 0.00000 0.00000 0.00000 -0.00020 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00013 0.00032 -0.00009 0.00000 -0.00013 77 2S -0.00293 -0.00363 0.00130 0.00000 0.00173 78 2PX 0.00794 -0.00025 0.00087 0.00000 -0.00076 79 2PY 0.00348 0.00869 0.00326 0.00000 0.00443 80 2PZ 0.00000 0.00000 0.00000 0.01390 0.00000 81 3S -0.00731 -0.00701 -0.00047 0.00000 0.00363 82 3PX 0.01428 -0.00197 -0.00046 0.00000 -0.00066 83 3PY 0.00443 0.00685 0.00705 0.00000 0.00346 84 3PZ 0.00000 0.00000 0.00000 0.03365 0.00000 85 4XX -0.00015 0.00000 -0.00020 0.00000 0.00016 86 4YY 0.00046 0.00016 -0.00006 0.00000 -0.00031 87 4ZZ 0.00006 0.00012 0.00012 0.00000 -0.00006 88 4XY 0.00019 0.00000 0.00003 0.00000 -0.00003 89 4XZ 0.00000 0.00000 0.00000 0.00016 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000 91 11 N 1S 0.00001 0.00000 0.00007 0.00000 0.00000 92 2S -0.00015 -0.00002 -0.00120 0.00000 0.00000 93 2PX -0.00001 0.00031 0.00000 0.00000 0.00000 94 2PY -0.00031 0.00000 -0.00157 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00071 0.00000 96 3S -0.00235 -0.00003 -0.00146 0.00000 -0.00001 97 3PX -0.00003 -0.00002 -0.00006 0.00000 0.00000 98 3PY -0.00143 -0.00006 -0.00220 0.00000 -0.00003 99 3PZ 0.00000 0.00000 0.00000 -0.00418 0.00000 100 4XX 0.00006 0.00000 -0.00006 0.00000 0.00000 101 4YY -0.00004 0.00000 0.00024 0.00000 0.00000 102 4ZZ 0.00001 0.00000 -0.00003 0.00000 0.00000 103 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 106 12 N 1S 0.00013 0.00032 -0.00009 0.00000 -0.00042 107 2S -0.00293 -0.00357 0.00124 0.00000 0.00543 108 2PX 0.01044 0.00234 -0.00170 0.00000 0.00368 109 2PY 0.00098 0.00389 0.00805 0.00000 0.00339 110 2PZ 0.00000 0.00000 0.00000 0.01388 0.00000 111 3S -0.00731 -0.00811 0.00066 0.00000 0.00784 112 3PX 0.01801 -0.00041 -0.00256 0.00000 0.00193 113 3PY 0.00070 0.00267 0.01175 0.00000 0.00223 114 3PZ 0.00000 0.00000 0.00000 0.03360 0.00000 115 4XX 0.00041 0.00009 -0.00021 0.00000 0.00011 116 4YY -0.00005 -0.00005 0.00000 0.00000 -0.00023 117 4ZZ 0.00006 0.00019 0.00005 0.00000 -0.00011 118 4XY 0.00014 0.00001 0.00007 0.00000 -0.00009 119 4XZ 0.00000 0.00000 0.00000 0.00020 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 71 72 73 74 75 71 4YY 0.00309 72 4ZZ 0.00009 0.00104 73 4XY 0.00000 0.00000 0.00437 74 4XZ 0.00000 0.00000 0.00000 0.00184 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 76 10 N 1S -0.00005 0.00000 -0.00054 0.00000 0.00000 77 2S 0.00079 -0.00035 0.00568 0.00000 0.00000 78 2PX 0.00279 -0.00048 0.00560 0.00000 0.00000 79 2PY -0.00079 -0.00033 0.00139 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00312 0.00183 81 3S 0.00021 -0.00156 0.00341 0.00000 0.00000 82 3PX 0.00245 -0.00120 0.00054 0.00000 0.00000 83 3PY -0.00152 -0.00084 -0.00016 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00357 0.00188 85 4XX -0.00030 -0.00001 -0.00020 0.00000 0.00000 86 4YY 0.00007 0.00001 -0.00004 0.00000 0.00000 87 4ZZ 0.00000 0.00002 -0.00007 0.00000 0.00000 88 4XY 0.00002 -0.00003 0.00004 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00006 90 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 91 11 N 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 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00001 0.00002 0.00000 0.00000 0.00000 97 3PX -0.00001 0.00000 -0.00005 0.00000 0.00000 98 3PY 0.00002 0.00003 -0.00001 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00003 0.00000 -0.00031 0.00000 0.00000 107 2S -0.00053 -0.00035 0.00329 0.00000 0.00000 108 2PX -0.00081 -0.00068 0.00537 0.00000 0.00000 109 2PY 0.00052 -0.00013 0.00051 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00429 0.00066 111 3S -0.00233 -0.00156 0.00174 0.00000 0.00000 112 3PX -0.00104 -0.00170 0.00083 0.00000 0.00000 113 3PY -0.00065 -0.00033 0.00084 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00483 0.00062 115 4XX -0.00007 -0.00003 -0.00026 0.00000 0.00000 116 4YY 0.00004 0.00001 0.00000 0.00000 0.00000 117 4ZZ 0.00001 0.00002 -0.00003 0.00000 0.00000 118 4XY -0.00002 -0.00001 -0.00007 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 120 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 76 77 78 79 80 76 10 N 1S 2.06028 77 2S -0.02582 0.38520 78 2PX 0.00000 0.00000 0.48419 79 2PY 0.00000 0.00000 0.00000 0.55960 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.57251 81 3S -0.03038 0.29675 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.10997 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.11567 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.22142 85 4XX -0.00078 -0.00244 0.00000 0.00000 0.00000 86 4YY -0.00076 -0.00322 0.00000 0.00000 0.00000 87 4ZZ -0.00056 -0.00778 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 93 2PX 0.00000 -0.00001 -0.00002 -0.00002 0.00000 94 2PY 0.00000 -0.00002 -0.00002 -0.00004 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 96 3S 0.00001 -0.00028 -0.00126 0.00022 0.00000 97 3PX 0.00001 -0.00032 -0.00078 0.00119 0.00000 98 3PY 0.00004 -0.00074 -0.00074 -0.00060 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00103 100 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 101 4YY 0.00000 0.00001 0.00000 0.00002 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00000 0.00003 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 108 2PX 0.00000 -0.00003 -0.00010 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 111 3S 0.00001 -0.00028 -0.00127 0.00023 0.00000 112 3PX 0.00004 -0.00102 -0.00155 0.00042 0.00000 113 3PY 0.00000 -0.00005 -0.00013 0.00033 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00103 115 4XX 0.00000 0.00001 0.00005 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.39624 82 3PX 0.00000 0.09631 83 3PY 0.00000 0.00000 0.09324 84 3PZ 0.00000 0.00000 0.00000 0.31962 85 4XX -0.00159 0.00000 0.00000 0.00000 0.00066 86 4YY -0.00391 0.00000 0.00000 0.00000 -0.00005 87 4ZZ -0.00811 0.00000 0.00000 0.00000 0.00005 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00001 0.00003 0.00002 0.00000 0.00000 92 2S -0.00028 -0.00049 -0.00057 0.00000 0.00000 93 2PX 0.00047 -0.00038 0.00139 0.00000 0.00000 94 2PY -0.00151 -0.00054 -0.00141 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00103 0.00000 96 3S -0.00047 -0.00411 0.00121 0.00000 0.00003 97 3PX 0.00191 -0.00107 0.00472 0.00000 0.00003 98 3PY -0.00481 -0.00178 -0.00216 0.00000 0.00004 99 3PZ 0.00000 0.00000 0.00000 -0.00724 0.00000 100 4XX -0.00001 0.00008 -0.00010 0.00000 0.00000 101 4YY 0.00012 0.00003 0.00020 0.00000 0.00000 102 4ZZ 0.00000 0.00001 -0.00004 0.00000 0.00000 103 4XY 0.00014 0.00001 0.00020 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00010 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 106 12 N 1S 0.00001 0.00005 0.00000 0.00000 0.00000 107 2S -0.00028 -0.00107 0.00000 0.00000 0.00001 108 2PX -0.00077 -0.00114 0.00019 0.00000 0.00006 109 2PY -0.00027 -0.00036 0.00039 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00103 0.00000 111 3S -0.00047 -0.00370 0.00080 0.00000 0.00031 112 3PX -0.00198 -0.00245 0.00105 0.00000 0.00057 113 3PY -0.00092 -0.00081 0.00190 0.00000 -0.00003 114 3PZ 0.00000 0.00000 0.00000 -0.00724 0.00000 115 4XX 0.00029 0.00048 0.00004 0.00000 0.00000 116 4YY -0.00005 -0.00007 -0.00001 0.00000 0.00000 117 4ZZ 0.00000 -0.00003 -0.00001 0.00000 0.00000 118 4XY 0.00002 0.00002 -0.00005 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 86 87 88 89 90 86 4YY 0.00066 87 4ZZ 0.00010 0.00056 88 4XY 0.00000 0.00000 0.00053 89 4XZ 0.00000 0.00000 0.00000 0.00010 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00012 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00001 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00003 0.00000 0.00000 94 2PY 0.00001 0.00000 0.00001 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00007 0.00000 0.00015 0.00000 0.00000 97 3PX 0.00000 -0.00003 0.00015 0.00000 0.00000 98 3PY 0.00014 0.00000 0.00005 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00013 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00006 0.00000 0.00001 0.00000 0.00000 112 3PX -0.00012 -0.00004 0.00001 0.00000 0.00000 113 3PY 0.00001 0.00000 -0.00002 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00010 0.00002 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 11 N 1S 2.06028 92 2S -0.02582 0.38522 93 2PX 0.00000 0.00000 0.57212 94 2PY 0.00000 0.00000 0.00000 0.47159 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.57251 96 3S -0.03039 0.29678 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.11661 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.10906 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.22143 100 4XX -0.00075 -0.00335 0.00000 0.00000 0.00000 101 4YY -0.00078 -0.00230 0.00000 0.00000 0.00000 102 4ZZ -0.00056 -0.00778 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 0.00000 -0.00003 0.00000 108 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 109 2PY 0.00000 -0.00003 -0.00001 -0.00008 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 111 3S 0.00001 -0.00028 0.00047 -0.00152 0.00000 112 3PX 0.00001 -0.00021 0.00001 -0.00031 0.00000 113 3PY 0.00003 -0.00085 0.00107 -0.00170 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00103 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00001 0.00001 0.00003 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00001 0.00001 0.00001 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 0.39630 97 3PX 0.00000 0.09272 98 3PY 0.00000 0.00000 0.09688 99 3PZ 0.00000 0.00000 0.00000 0.31966 100 4XX -0.00429 0.00000 0.00000 0.00000 0.00078 101 4YY -0.00120 0.00000 0.00000 0.00000 -0.00009 102 4ZZ -0.00811 0.00000 0.00000 0.00000 0.00011 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00001 0.00000 0.00005 0.00000 0.00000 107 2S -0.00028 -0.00009 -0.00097 0.00000 0.00000 108 2PX -0.00077 0.00001 -0.00074 0.00000 0.00000 109 2PY -0.00028 0.00064 -0.00084 0.00000 -0.00001 110 2PZ 0.00000 0.00000 0.00000 -0.00103 0.00000 111 3S -0.00047 0.00174 -0.00464 0.00000 -0.00005 112 3PX -0.00255 0.00073 -0.00157 0.00000 0.00004 113 3PY -0.00035 0.00306 -0.00252 0.00000 -0.00015 114 3PZ 0.00000 0.00000 0.00000 -0.00724 0.00000 115 4XX -0.00003 -0.00002 -0.00001 0.00000 0.00000 116 4YY 0.00020 0.00007 0.00030 0.00000 0.00000 117 4ZZ 0.00000 -0.00002 -0.00002 0.00000 0.00000 118 4XY 0.00009 0.00000 0.00007 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00014 0.00000 101 102 103 104 105 101 4YY 0.00078 102 4ZZ 0.00004 0.00056 103 4XY 0.00000 0.00000 0.00037 104 4XZ 0.00000 0.00000 0.00000 0.00013 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00004 0.00000 0.00002 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00025 0.00000 0.00006 0.00000 0.00000 112 3PX -0.00003 0.00001 0.00000 0.00000 0.00000 113 3PY 0.00045 -0.00004 0.00010 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00005 0.00006 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 N 1S 2.06029 107 2S -0.02582 0.38522 108 2PX 0.00000 0.00000 0.50934 109 2PY 0.00000 0.00000 0.00000 0.53445 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.57252 111 3S -0.03038 0.29672 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.11190 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11371 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.22142 115 4XX -0.00077 -0.00270 0.00000 0.00000 0.00000 116 4YY -0.00076 -0.00296 0.00000 0.00000 0.00000 117 4ZZ -0.00056 -0.00778 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.39615 112 3PX 0.00000 0.09533 113 3PY 0.00000 0.00000 0.09418 114 3PZ 0.00000 0.00000 0.00000 0.31962 115 4XX -0.00236 0.00000 0.00000 0.00000 0.00052 116 4YY -0.00313 0.00000 0.00000 0.00000 -0.00001 117 4ZZ -0.00811 0.00000 0.00000 0.00000 0.00006 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00052 117 4ZZ 0.00008 0.00056 118 4XY 0.00000 0.00000 0.00072 119 4XZ 0.00000 0.00000 0.00000 0.00011 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00011 Gross orbital populations: 1 1 1 H 1S 0.56306 2 2S 0.51471 3 3PX 0.00067 4 3PY 0.00611 5 3PZ 0.00076 6 2 H 1S 0.48045 7 2S 0.24602 8 3PX 0.00982 9 3PY 0.00770 10 3PZ 0.00509 11 3 H 1S 0.56304 12 2S 0.51473 13 3PX 0.00543 14 3PY 0.00135 15 3PZ 0.00076 16 4 H 1S 0.48044 17 2S 0.24604 18 3PX 0.00452 19 3PY 0.01300 20 3PZ 0.00509 21 5 H 1S 0.56301 22 2S 0.51481 23 3PX 0.00407 24 3PY 0.00271 25 3PZ 0.00076 26 6 H 1S 0.48047 27 2S 0.24600 28 3PX 0.01195 29 3PY 0.00558 30 3PZ 0.00509 31 7 B 1S 1.99190 32 2S 0.55216 33 2PX 0.66465 34 2PY 0.65014 35 2PZ 0.26357 36 3S 0.20166 37 3PX 0.08767 38 3PY 0.06518 39 3PZ 0.16440 40 4XX 0.02564 41 4YY 0.02772 42 4ZZ -0.02171 43 4XY 0.03188 44 4XZ 0.01061 45 4YZ 0.01360 46 8 B 1S 1.99190 47 2S 0.55215 48 2PX 0.67879 49 2PY 0.63596 50 2PZ 0.26353 51 3S 0.20172 52 3PX 0.11029 53 3PY 0.04270 54 3PZ 0.16439 55 4XX 0.02306 56 4YY 0.02936 57 4ZZ -0.02171 58 4XY 0.03283 59 4XZ 0.00760 60 4YZ 0.01661 61 9 B 1S 1.99190 62 2S 0.55216 63 2PX 0.62870 64 2PY 0.68615 65 2PZ 0.26355 66 3S 0.20167 67 3PX 0.03144 68 3PY 0.12149 69 3PZ 0.16439 70 4XX 0.02999 71 4YY 0.02162 72 4ZZ -0.02171 73 4XY 0.03365 74 4XZ 0.01810 75 4YZ 0.00611 76 10 N 1S 1.99164 77 2S 0.77377 78 2PX 0.79272 79 2PY 0.89419 80 2PZ 0.86506 81 3S 0.78384 82 3PX 0.35236 83 3PY 0.32522 84 3PZ 0.67479 85 4XX -0.00245 86 4YY -0.00421 87 4ZZ -0.01846 88 4XY 0.00581 89 4XZ 0.00094 90 4YZ 0.00119 91 11 N 1S 1.99164 92 2S 0.77377 93 2PX 0.91102 94 2PY 0.77575 95 2PZ 0.86505 96 3S 0.78394 97 3PX 0.32073 98 3PY 0.35702 99 3PZ 0.67485 100 4XX -0.00370 101 4YY -0.00137 102 4ZZ -0.01846 103 4XY 0.00423 104 4XZ 0.00124 105 4YZ 0.00089 106 12 N 1S 1.99164 107 2S 0.77378 108 2PX 0.82654 109 2PY 0.86037 110 2PZ 0.86507 111 3S 0.78376 112 3PX 0.34339 113 3PY 0.33412 114 3PZ 0.67479 115 4XX -0.00395 116 4YY -0.00452 117 4ZZ -0.01846 118 4XY 0.00763 119 4XZ 0.00102 120 4YZ 0.00111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.798125 -0.005332 -0.000221 0.000014 -0.000221 -0.005337 2 H -0.005332 0.470705 -0.005338 -0.000093 0.000014 -0.000093 3 H -0.000221 -0.005338 0.798078 -0.005326 -0.000221 0.000014 4 H 0.000014 -0.000093 -0.005326 0.470679 -0.005331 -0.000093 5 H -0.000221 0.000014 -0.000221 -0.005331 0.798201 -0.005329 6 H -0.005337 -0.000093 0.000014 -0.000093 -0.005329 0.470673 7 B 0.004380 0.001016 0.004378 -0.029166 0.380280 -0.029157 8 B 0.004380 -0.029180 0.380294 -0.029155 0.004378 0.001016 9 B 0.380287 -0.029165 0.004376 0.001017 0.004384 -0.029181 10 N -0.045344 0.002078 -0.000057 0.002079 -0.045392 0.342416 11 N -0.000057 0.002080 -0.045348 0.342385 -0.045345 0.002077 12 N -0.045359 0.342396 -0.045322 0.002077 -0.000057 0.002080 7 8 9 10 11 12 1 H 0.004380 0.004380 0.380287 -0.045344 -0.000057 -0.045359 2 H 0.001016 -0.029180 -0.029165 0.002078 0.002080 0.342396 3 H 0.004378 0.380294 0.004376 -0.000057 -0.045348 -0.045322 4 H -0.029166 -0.029155 0.001017 0.002079 0.342385 0.002077 5 H 0.380280 0.004378 0.004384 -0.045392 -0.045345 -0.000057 6 H -0.029157 0.001016 -0.029181 0.342416 0.002077 0.002080 7 B 3.484235 -0.011215 -0.011238 0.479065 0.479375 -0.022885 8 B -0.011215 3.484354 -0.011236 -0.022891 0.479009 0.479429 9 B -0.011238 -0.011236 3.484366 0.479395 -0.022886 0.479091 10 N 0.479065 -0.022891 0.479395 6.286928 -0.020927 -0.020940 11 N 0.479375 0.479009 -0.022886 -0.020927 6.287180 -0.020949 12 N -0.022885 0.479429 0.479091 -0.020940 -0.020949 6.286725 Mulliken charges: 1 1 H -0.085316 2 H 0.250911 3 H -0.085309 4 H 0.250913 5 H -0.085361 6 H 0.250914 7 B 0.270932 8 B 0.270816 9 B 0.270791 10 N -0.436411 11 N -0.436594 12 N -0.436286 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.185571 8 B 0.185508 9 B 0.185474 10 N -0.185497 11 N -0.185681 12 N -0.185375 Electronic spatial extent (au): = 458.6926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= -0.0012 Z= 0.0014 Tot= 0.0021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3466 YY= -32.3460 ZZ= -36.4059 XY= 0.0013 XZ= 0.0012 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3529 YY= 1.3535 ZZ= -2.7064 XY= 0.0013 XZ= 0.0012 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5150 YYY= 14.5108 ZZZ= 0.0006 XYY= 6.5205 XXY= -14.5166 XXZ= 0.0037 XZZ= 0.0003 YZZ= -0.0015 YYZ= 0.0058 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.6151 YYYY= -278.5812 ZZZZ= -35.7176 XXXY= 0.0076 XXXZ= -0.0090 YYYX= 0.0067 YYYZ= 0.0079 ZZZX= -0.0009 ZZZY= 0.0001 XXYY= -92.8653 XXZZ= -58.7366 YYZZ= -58.7350 XXYZ= -0.0066 YYXZ= 0.0011 ZZXY= 0.0004 N-N= 2.014998965763D+02 E-N=-9.674883263733D+02 KE= 2.408025740277D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315181 21.954800 2 O -14.315176 21.954803 3 O -14.315156 21.954794 4 O -6.722412 10.789132 5 O -6.722387 10.788962 6 O -6.722378 10.788297 7 O -0.890372 1.833459 8 O -0.827543 2.011195 9 O -0.827494 2.011102 10 O -0.539761 1.212047 11 O -0.524665 1.482873 12 O -0.524621 1.482771 13 O -0.436220 1.634082 14 O -0.431995 1.419834 15 O -0.431976 1.419850 16 O -0.389713 0.990650 17 O -0.367947 1.142148 18 O -0.314652 1.282695 19 O -0.314584 1.282742 20 O -0.277036 1.482546 21 O -0.276996 1.482505 22 V 0.036589 1.060288 23 V 0.036637 1.060297 24 V 0.056024 1.127727 25 V 0.097718 1.192261 26 V 0.097738 1.192214 27 V 0.139407 1.387702 28 V 0.189234 0.963812 29 V 0.219935 1.072282 30 V 0.219968 1.072271 31 V 0.250811 0.731454 32 V 0.297437 1.019989 33 V 0.297456 1.020086 34 V 0.312497 1.110486 35 V 0.366440 1.543540 36 V 0.366474 1.543560 37 V 0.424614 1.163716 38 V 0.424669 1.163755 39 V 0.429952 1.621178 40 V 0.477239 1.324293 41 V 0.482734 1.513101 42 V 0.482755 1.513082 43 V 0.581660 2.282908 44 V 0.581724 2.283146 45 V 0.686215 3.021573 46 V 0.717458 2.976297 47 V 0.780139 2.651704 48 V 0.780144 2.651818 49 V 0.791550 2.828420 50 V 0.791559 2.828445 51 V 0.808799 1.936907 52 V 0.808822 1.937326 53 V 0.827509 2.807449 54 V 0.894730 2.888107 55 V 0.926254 1.966895 56 V 0.929214 2.652185 57 V 0.929235 2.652319 58 V 1.023274 2.256016 59 V 1.091509 2.342331 60 V 1.091549 2.342335 61 V 1.104033 1.994907 62 V 1.105799 2.062922 63 V 1.223965 2.789873 64 V 1.233322 2.130377 65 V 1.233364 2.130393 66 V 1.291324 2.373865 67 V 1.291357 2.373789 68 V 1.301935 2.207254 69 V 1.314277 2.327672 70 V 1.314324 2.327757 71 V 1.455808 2.767142 72 V 1.455893 2.767030 73 V 1.516649 2.560329 74 V 1.697973 3.392989 75 V 1.783037 3.309383 76 V 1.783125 3.309661 77 V 1.883009 3.179985 78 V 1.883095 3.176364 79 V 1.883367 2.858949 80 V 1.883400 2.857800 81 V 1.947033 2.923236 82 V 1.949318 3.448564 83 V 1.949338 3.450323 84 V 2.011289 3.358116 85 V 2.182513 3.349295 86 V 2.182698 3.349538 87 V 2.289156 3.453412 88 V 2.289232 3.453478 89 V 2.294636 3.440638 90 V 2.345905 3.171736 91 V 2.385036 3.231763 92 V 2.385085 3.231413 93 V 2.388487 3.840262 94 V 2.405956 3.754190 95 V 2.405993 3.754333 96 V 2.490157 3.623776 97 V 2.540505 3.898671 98 V 2.540617 3.899393 99 V 2.542434 3.700692 100 V 2.558686 3.468207 101 V 2.558710 3.468282 102 V 2.726242 3.713893 103 V 2.773411 4.384542 104 V 2.773485 4.384583 105 V 2.916980 5.037309 106 V 2.935617 4.278691 107 V 2.935752 4.278675 108 V 3.169045 4.798124 109 V 3.169060 4.798048 110 V 3.179714 4.723141 111 V 3.210298 4.616042 112 V 3.502130 5.286356 113 V 3.502268 5.285231 114 V 3.614084 7.814878 115 V 3.614167 7.814875 116 V 3.643315 7.177739 117 V 4.113818 6.892618 118 V 4.192827 9.947687 119 V 4.192899 9.947915 120 V 4.269710 9.521331 Total kinetic energy from orbitals= 2.408025740277D+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: Borazine opt freq Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.08179 0.06846 2 H 1 S Ryd( 2S) 0.00038 0.75015 3 H 1 px Ryd( 2p) 0.00003 2.48052 4 H 1 py Ryd( 2p) 0.00050 3.10052 5 H 1 pz Ryd( 2p) 0.00001 2.29019 6 H 2 S Val( 1S) 0.55866 0.07420 7 H 2 S Ryd( 2S) 0.00098 0.69452 8 H 2 px Ryd( 2p) 0.00049 2.74202 9 H 2 py Ryd( 2p) 0.00042 2.62485 10 H 2 pz Ryd( 2p) 0.00030 2.21176 11 H 3 S Val( 1S) 1.08179 0.06841 12 H 3 S Ryd( 2S) 0.00038 0.75012 13 H 3 px Ryd( 2p) 0.00044 3.02291 14 H 3 py Ryd( 2p) 0.00009 2.55795 15 H 3 pz Ryd( 2p) 0.00001 2.29014 16 H 4 S Val( 1S) 0.55865 0.07422 17 H 4 S Ryd( 2S) 0.00098 0.69448 18 H 4 px Ryd( 2p) 0.00032 2.44842 19 H 4 py Ryd( 2p) 0.00059 2.91828 20 H 4 pz Ryd( 2p) 0.00030 2.21176 21 H 5 S Val( 1S) 1.08178 0.06841 22 H 5 S Ryd( 2S) 0.00038 0.75018 23 H 5 px Ryd( 2p) 0.00032 2.86798 24 H 5 py Ryd( 2p) 0.00020 2.71278 25 H 5 pz Ryd( 2p) 0.00001 2.29013 26 H 6 S Val( 1S) 0.55866 0.07427 27 H 6 S Ryd( 2S) 0.00098 0.69447 28 H 6 px Ryd( 2p) 0.00056 2.85978 29 H 6 py Ryd( 2p) 0.00035 2.50720 30 H 6 pz Ryd( 2p) 0.00030 2.21180 31 B 7 S Cor( 1S) 1.99907 -6.61253 32 B 7 S Val( 2S) 0.59763 0.13870 33 B 7 S Ryd( 3S) 0.00088 0.76115 34 B 7 S Ryd( 4S) 0.00024 3.06621 35 B 7 px Val( 2p) 0.67543 0.23752 36 B 7 px Ryd( 3p) 0.00371 0.55564 37 B 7 py Val( 2p) 0.60919 0.23323 38 B 7 py Ryd( 3p) 0.00405 0.51644 39 B 7 pz Val( 2p) 0.37700 0.02930 40 B 7 pz Ryd( 3p) 0.00051 0.44332 41 B 7 dxy Ryd( 3d) 0.00132 2.40894 42 B 7 dxz Ryd( 3d) 0.00087 1.56774 43 B 7 dyz Ryd( 3d) 0.00102 1.58661 44 B 7 dx2y2 Ryd( 3d) 0.00173 2.14058 45 B 7 dz2 Ryd( 3d) 0.00046 1.96766 46 B 8 S Cor( 1S) 1.99907 -6.61258 47 B 8 S Val( 2S) 0.59769 0.13863 48 B 8 S Ryd( 3S) 0.00088 0.76052 49 B 8 S Ryd( 4S) 0.00024 3.06688 50 B 8 px Val( 2p) 0.74139 0.24158 51 B 8 px Ryd( 3p) 0.00337 0.59473 52 B 8 py Val( 2p) 0.54316 0.22910 53 B 8 py Ryd( 3p) 0.00438 0.47729 54 B 8 pz Val( 2p) 0.37696 0.02925 55 B 8 pz Ryd( 3p) 0.00051 0.44335 56 B 8 dxy Ryd( 3d) 0.00153 2.26875 57 B 8 dxz Ryd( 3d) 0.00072 1.54850 58 B 8 dyz Ryd( 3d) 0.00118 1.60574 59 B 8 dx2y2 Ryd( 3d) 0.00151 2.28061 60 B 8 dz2 Ryd( 3d) 0.00046 1.96764 61 B 9 S Cor( 1S) 1.99907 -6.61253 62 B 9 S Val( 2S) 0.59765 0.13872 63 B 9 S Ryd( 3S) 0.00088 0.76068 64 B 9 S Ryd( 4S) 0.00024 3.06654 65 B 9 px Val( 2p) 0.51009 0.22699 66 B 9 px Ryd( 3p) 0.00455 0.45771 67 B 9 py Val( 2p) 0.77453 0.24379 68 B 9 py Ryd( 3p) 0.00320 0.61429 69 B 9 pz Val( 2p) 0.37696 0.02927 70 B 9 pz Ryd( 3p) 0.00051 0.44329 71 B 9 dxy Ryd( 3d) 0.00172 2.14650 72 B 9 dxz Ryd( 3d) 0.00126 1.61518 73 B 9 dyz Ryd( 3d) 0.00064 1.53916 74 B 9 dx2y2 Ryd( 3d) 0.00133 2.40327 75 B 9 dz2 Ryd( 3d) 0.00046 1.96770 76 N 10 S Cor( 1S) 1.99932 -14.12605 77 N 10 S Val( 2S) 1.38050 -0.58704 78 N 10 S Ryd( 3S) 0.00024 1.82653 79 N 10 S Ryd( 4S) 0.00003 3.60612 80 N 10 px Val( 2p) 1.49602 -0.24615 81 N 10 px Ryd( 3p) 0.00205 1.30582 82 N 10 py Val( 2p) 1.58225 -0.26921 83 N 10 py Ryd( 3p) 0.00167 1.20809 84 N 10 pz Val( 2p) 1.62003 -0.21987 85 N 10 pz Ryd( 3p) 0.00006 0.82623 86 N 10 dxy Ryd( 3d) 0.00029 2.62534 87 N 10 dxz Ryd( 3d) 0.00015 1.94622 88 N 10 dyz Ryd( 3d) 0.00006 2.00204 89 N 10 dx2y2 Ryd( 3d) 0.00029 2.62944 90 N 10 dz2 Ryd( 3d) 0.00040 2.38756 91 N 11 S Cor( 1S) 1.99932 -14.12611 92 N 11 S Val( 2S) 1.38056 -0.58705 93 N 11 S Ryd( 3S) 0.00024 1.82723 94 N 11 S Ryd( 4S) 0.00003 3.60529 95 N 11 px Val( 2p) 1.59659 -0.27305 96 N 11 px Ryd( 3p) 0.00161 1.19175 97 N 11 py Val( 2p) 1.48162 -0.24226 98 N 11 py Ryd( 3p) 0.00211 1.32197 99 N 11 pz Val( 2p) 1.62006 -0.21986 100 N 11 pz Ryd( 3p) 0.00006 0.82623 101 N 11 dxy Ryd( 3d) 0.00026 2.58406 102 N 11 dxz Ryd( 3d) 0.00004 2.01136 103 N 11 dyz Ryd( 3d) 0.00016 1.93674 104 N 11 dx2y2 Ryd( 3d) 0.00031 2.67033 105 N 11 dz2 Ryd( 3d) 0.00040 2.38741 106 N 12 S Cor( 1S) 1.99932 -14.12606 107 N 12 S Val( 2S) 1.38049 -0.58707 108 N 12 S Ryd( 3S) 0.00024 1.82713 109 N 12 S Ryd( 4S) 0.00003 3.60561 110 N 12 px Val( 2p) 1.52475 -0.25383 111 N 12 px Ryd( 3p) 0.00192 1.27313 112 N 12 py Val( 2p) 1.55353 -0.26161 113 N 12 py Ryd( 3p) 0.00180 1.24081 114 N 12 pz Val( 2p) 1.62002 -0.21990 115 N 12 pz Ryd( 3p) 0.00006 0.82622 116 N 12 dxy Ryd( 3d) 0.00031 2.67271 117 N 12 dxz Ryd( 3d) 0.00012 1.96467 118 N 12 dyz Ryd( 3d) 0.00009 1.98358 119 N 12 dx2y2 Ryd( 3d) 0.00026 2.58207 120 N 12 dz2 Ryd( 3d) 0.00040 2.38755 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.08271 0.00000 1.08179 0.00092 1.08271 H 2 0.43914 0.00000 0.55866 0.00219 0.56086 H 3 -0.08271 0.00000 1.08179 0.00092 1.08271 H 4 0.43916 0.00000 0.55865 0.00219 0.56084 H 5 -0.08270 0.00000 1.08178 0.00092 1.08270 H 6 0.43915 0.00000 0.55866 0.00219 0.56085 B 7 0.72690 1.99907 2.25924 0.01479 4.27310 B 8 0.72695 1.99907 2.25920 0.01479 4.27305 B 9 0.72692 1.99907 2.25923 0.01479 4.27308 N 10 -1.08335 1.99932 6.07879 0.00524 8.08335 N 11 -1.08340 1.99932 6.07883 0.00524 8.08340 N 12 -1.08336 1.99932 6.07880 0.00524 8.08336 ======================================================================= * Total * 0.00000 11.99517 29.93542 0.06940 42.00000 Natural Population -------------------------------------------------------- Core 11.99517 ( 99.9598% of 12) Valence 29.93542 ( 99.7847% of 30) Natural Minimal Basis 41.93060 ( 99.8348% of 42) Natural Rydberg Basis 0.06940 ( 0.1652% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 0.56) H 3 1S( 1.08) H 4 1S( 0.56) H 5 1S( 1.08) H 6 1S( 0.56) B 7 [core]2S( 0.60)2p( 1.66)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.60)2p( 1.66)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.60)2p( 1.66)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.70) N 11 [core]2S( 1.38)2p( 4.70) N 12 [core]2S( 1.38)2p( 4.70) 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 40.65113 1.34887 6 12 0 3 3 3 0.03 2(2) 1.90 40.65113 1.34887 6 12 0 3 3 3 0.03 3(1) 1.80 41.24485 0.75515 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99518 ( 99.960% of 12) Valence Lewis 29.24967 ( 97.499% of 30) ================== ============================ Total Lewis 41.24485 ( 98.202% of 42) ----------------------------------------------------- Valence non-Lewis 0.70869 ( 1.687% of 42) Rydberg non-Lewis 0.04646 ( 0.111% of 42) ================== ============================ Total non-Lewis 0.75515 ( 1.798% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98393) BD ( 1) H 1 - B 9 ( 54.39%) 0.7375* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0030 0.0210 0.0000 ( 45.61%) 0.6753* B 9 s( 37.03%)p 1.70( 62.91%)d 0.00( 0.05%) -0.0006 0.6085 0.0097 -0.0033 -0.1111 0.0031 -0.7851 0.0219 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0206 -0.0088 2. (1.98241) BD ( 1) H 2 - N 12 ( 27.66%) 0.5259* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0024 -0.0249 0.0195 0.0000 ( 72.34%) 0.8505* N 12 s( 20.62%)p 3.85( 79.36%)d 0.00( 0.02%) -0.0002 0.4541 -0.0060 -0.0012 0.7013 -0.0025 -0.5493 0.0019 0.0003 0.0000 -0.0102 0.0000 0.0000 0.0025 -0.0106 3. (1.98394) BD ( 1) H 3 - B 8 ( 54.39%) 0.7375* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 -0.0197 -0.0079 0.0000 ( 45.61%) 0.6753* B 8 s( 37.03%)p 1.70( 62.91%)d 0.00( 0.05%) -0.0006 0.6085 0.0097 -0.0033 0.7354 -0.0205 0.2963 -0.0083 0.0003 0.0000 0.0149 0.0000 0.0000 0.0154 -0.0088 4. (1.98243) BD ( 1) H 4 - N 11 ( 27.66%) 0.5259* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0024 -0.0044 -0.0313 0.0000 ( 72.34%) 0.8505* N 11 s( 20.63%)p 3.85( 79.35%)d 0.00( 0.02%) -0.0002 0.4542 -0.0060 -0.0012 0.1251 -0.0004 0.8819 -0.0031 0.0002 0.0000 0.0029 0.0000 0.0000 -0.0101 -0.0106 5. (1.98393) BD ( 1) H 5 - B 7 ( 54.39%) 0.7375* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0167 -0.0131 0.0000 ( 45.61%) 0.6754* B 7 s( 37.03%)p 1.70( 62.92%)d 0.00( 0.05%) -0.0006 0.6084 0.0097 -0.0033 -0.6244 0.0174 0.4887 -0.0136 -0.0001 0.0000 -0.0208 0.0000 0.0000 0.0052 -0.0088 6. (1.98242) BD ( 1) H 6 - N 10 ( 27.66%) 0.5259* H 6 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0024 -0.0293 -0.0118 0.0000 ( 72.34%) 0.8505* N 10 s( 20.63%)p 3.85( 79.35%)d 0.00( 0.02%) 0.0002 -0.4541 0.0060 0.0012 0.8263 -0.0029 0.3328 -0.0012 -0.0001 0.0000 -0.0073 0.0000 0.0000 -0.0076 0.0106 7. (1.98272) BD ( 1) B 7 - N 10 ( 24.00%) 0.4899* B 7 s( 31.46%)p 2.17( 68.32%)d 0.01( 0.21%) -0.0005 0.5607 -0.0140 0.0054 -0.0958 -0.0437 -0.8192 -0.0334 0.0002 0.0000 0.0086 0.0000 0.0000 -0.0408 -0.0201 ( 76.00%) 0.8718* N 10 s( 39.65%)p 1.52( 60.34%)d 0.00( 0.02%) 0.0000 0.6297 0.0023 0.0004 0.0336 -0.0169 0.7758 0.0005 -0.0002 0.0000 0.0041 0.0000 0.0000 -0.0075 -0.0092 8. (1.98275) BD ( 1) B 7 - N 11 ( 24.00%) 0.4899* B 7 s( 31.47%)p 2.17( 68.32%)d 0.01( 0.21%) 0.0005 -0.5608 0.0140 -0.0054 -0.7721 -0.0219 -0.2898 -0.0505 0.0000 0.0000 -0.0266 0.0000 0.0000 -0.0320 0.0201 ( 76.00%) 0.8718* N 11 s( 39.68%)p 1.52( 60.30%)d 0.00( 0.02%) 0.0000 -0.6299 -0.0023 -0.0005 0.7449 0.0046 0.2188 -0.0162 0.0002 0.0000 -0.0071 0.0000 0.0000 -0.0047 0.0092 9. (1.81811) BD ( 2) B 7 - N 11 ( 12.08%) 0.3475* B 7 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.9975 -0.0310 0.0000 0.0617 0.0139 0.0000 0.0000 ( 87.92%) 0.9377* N 11 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 1.0000 0.0023 0.0000 -0.0018 -0.0091 0.0000 0.0000 10. (1.98272) BD ( 1) B 8 - N 11 ( 24.00%) 0.4899* B 8 s( 31.46%)p 2.17( 68.33%)d 0.01( 0.21%) -0.0005 0.5607 -0.0139 0.0054 -0.6615 -0.0070 0.4926 0.0545 -0.0001 0.0000 -0.0396 0.0000 0.0000 0.0129 -0.0201 ( 76.00%) 0.8718* N 11 s( 39.63%)p 1.52( 60.35%)d 0.00( 0.02%) 0.0000 0.6295 0.0023 0.0004 0.6552 0.0089 -0.4171 0.0144 0.0002 0.0000 -0.0085 0.0000 0.0000 0.0002 -0.0092 11. (1.98274) BD ( 1) B 8 - N 12 ( 24.00%) 0.4899* B 8 s( 31.47%)p 2.17( 68.32%)d 0.01( 0.21%) -0.0005 0.5607 -0.0140 0.0054 -0.1352 0.0328 -0.8136 -0.0443 -0.0005 0.0000 0.0145 0.0000 0.0000 -0.0391 -0.0201 ( 76.00%) 0.8718* N 12 s( 39.68%)p 1.52( 60.30%)d 0.00( 0.02%) 0.0000 0.6299 0.0023 0.0005 0.1831 0.0163 0.7545 -0.0042 0.0001 0.0000 0.0006 0.0000 0.0000 -0.0085 -0.0092 12. (1.81808) BD ( 2) B 8 - N 12 ( 12.08%) 0.3475* B 8 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0002 0.0000 0.0000 -0.0004 0.0000 -0.0004 0.0000 0.9975 -0.0309 0.0000 -0.0188 -0.0604 0.0000 0.0000 ( 87.92%) 0.9377* N 12 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 -0.0002 0.0000 0.0000 -0.0003 0.0000 0.0001 0.0000 1.0000 0.0023 0.0000 -0.0070 0.0061 0.0000 0.0000 13. (1.98274) BD ( 1) B 9 - N 10 ( 24.00%) 0.4899* B 9 s( 31.47%)p 2.17( 68.32%)d 0.01( 0.21%) -0.0005 0.5607 -0.0140 0.0054 -0.6370 -0.0547 0.5239 -0.0063 0.0003 0.0000 -0.0411 0.0000 0.0000 0.0070 -0.0201 ( 76.00%) 0.8718* N 10 s( 39.67%)p 1.52( 60.32%)d 0.00( 0.02%) 0.0000 0.6298 0.0023 0.0005 0.5620 -0.0118 -0.5358 -0.0121 0.0001 0.0000 -0.0076 0.0000 0.0000 0.0038 -0.0092 14. (1.81805) BD ( 2) B 9 - N 10 ( 12.07%) 0.3475* B 9 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.9975 -0.0310 0.0000 -0.0429 0.0465 0.0000 0.0000 ( 87.93%) 0.9377* N 10 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 1.0000 0.0023 0.0000 0.0088 0.0030 0.0000 0.0000 15. (1.98272) BD ( 1) B 9 - N 12 ( 24.00%) 0.4899* B 9 s( 31.46%)p 2.17( 68.32%)d 0.01( 0.21%) 0.0005 -0.5607 0.0140 -0.0054 -0.7573 -0.0507 -0.3266 0.0212 0.0003 0.0000 -0.0310 0.0000 0.0000 -0.0278 0.0201 ( 76.00%) 0.8718* N 12 s( 39.64%)p 1.52( 60.34%)d 0.00( 0.02%) 0.0000 -0.6296 -0.0023 -0.0004 0.6887 -0.0080 0.3588 0.0148 0.0000 0.0000 -0.0044 0.0000 0.0000 -0.0072 0.0092 16. (1.99907) CR ( 1) B 7 s(100.00%) 1.0000 0.0009 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. (1.99907) CR ( 1) B 8 s(100.00%) 1.0000 0.0009 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 18. (1.99907) CR ( 1) B 9 s(100.00%) 1.0000 0.0009 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. (1.99933) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99933) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99933) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00038) RY*( 1) H 1 s( 99.61%)p 0.00( 0.39%) 0.0007 0.9981 -0.0089 -0.0616 0.0000 23. (0.00002) RY*( 2) H 1 s( 0.01%)p 1.00( 99.99%) 24. (0.00001) RY*( 3) H 1 s( 0.42%)p99.99( 99.58%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00100) RY*( 1) H 2 s( 97.87%)p 0.02( 2.13%) -0.0070 0.9893 -0.1150 0.0898 -0.0001 27. (0.00031) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.6166 0.7873 0.0000 28. (0.00030) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0002 1.0000 29. (0.00001) RY*( 4) H 2 s( 2.23%)p43.86( 97.77%) 30. (0.00038) RY*( 1) H 3 s( 99.61%)p 0.00( 0.39%) 0.0007 0.9981 0.0577 0.0229 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.37%)p99.99( 99.63%) 32. (0.00002) RY*( 3) H 3 s( 0.06%)p99.99( 99.94%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00100) RY*( 1) H 4 s( 97.87%)p 0.02( 2.13%) -0.0070 0.9893 -0.0202 -0.1446 0.0000 35. (0.00031) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 -0.9901 0.1404 0.0000 36. (0.00030) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 -0.0002 1.0000 37. (0.00001) RY*( 4) H 4 s( 2.23%)p43.80( 97.77%) 38. (0.00038) RY*( 1) H 5 s( 99.61%)p 0.00( 0.39%) 0.0007 0.9981 -0.0489 0.0385 0.0000 39. (0.00002) RY*( 2) H 5 s( 0.27%)p99.99( 99.73%) 40. (0.00002) RY*( 3) H 5 s( 0.17%)p99.99( 99.83%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00100) RY*( 1) H 6 s( 97.87%)p 0.02( 2.13%) -0.0070 0.9893 0.1354 0.0546 0.0001 43. (0.00031) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.3736 0.9276 0.0000 44. (0.00030) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0001 0.0000 -1.0000 45. (0.00001) RY*( 4) H 6 s( 2.23%)p43.84( 97.77%) 46. (0.00338) RY*( 1) B 7 s( 0.04%)p99.99( 80.45%)d99.99( 19.50%) 0.0000 -0.0033 0.0166 -0.0127 -0.0313 -0.7058 0.0245 0.5521 0.0000 0.0000 0.4249 -0.0004 -0.0002 -0.1052 0.0583 47. (0.00273) RY*( 2) B 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0003 -0.0002 0.0455 -0.6143 0.0581 -0.7850 0.0001 0.0003 0.0068 -0.0012 -0.0015 0.0286 0.0000 48. (0.00217) RY*( 3) B 7 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0015 0.0001 -0.0013 -0.0489 0.0171 0.0002 0.6234 0.7802 -0.0001 -0.0001 49. (0.00078) RY*( 4) B 7 s( 91.35%)p 0.02( 1.39%)d 0.08( 7.26%) 0.0000 0.0111 0.9541 0.0553 0.0188 -0.0906 -0.0148 0.0714 0.0000 -0.0004 -0.2614 0.0000 0.0001 0.0652 0.0075 50. (0.00048) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0005 -0.0002 0.0340 -0.0156 0.0434 -0.0200 0.0000 0.0000 -0.2398 -0.0002 0.0000 -0.9689 0.0000 51. (0.00026) RY*( 6) B 7 s( 85.39%)p 0.03( 2.53%)d 0.14( 12.09%) 0.0000 -0.0054 0.0643 0.9218 -0.0095 0.1246 0.0075 -0.0978 0.0000 0.0010 0.3375 0.0003 -0.0003 -0.0836 -0.0008 52. (0.00016) RY*( 7) B 7 s( 0.00%)p 1.00( 62.90%)d 0.59( 37.10%) 0.0000 0.0000 -0.0003 0.0010 0.0000 0.0000 0.0000 -0.0004 -0.0012 -0.7931 0.0004 -0.4673 0.3907 0.0000 -0.0003 53. (0.00000) RY*( 8) B 7 s( 23.17%)p 0.67( 15.50%)d 2.65( 61.33%) 54. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 37.24%)d 1.69( 62.76%) 55. (0.00001) RY*(10) B 7 s( 0.09%)p 3.38( 0.29%)d99.99( 99.62%) 56. (0.00338) RY*( 1) B 8 s( 0.05%)p99.99( 80.44%)d99.99( 19.51%) 0.0000 -0.0033 0.0168 -0.0127 0.0369 0.8312 0.0148 0.3347 0.0000 0.0002 -0.3037 -0.0002 0.0001 -0.3153 0.0583 57. (0.00272) RY*( 2) B 8 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0001 0.0006 -0.0005 0.0275 -0.3722 -0.0685 0.9248 0.0000 0.0003 0.0213 0.0000 0.0000 -0.0201 0.0001 58. (0.00217) RY*( 3) B 8 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0489 -0.0190 -0.0003 -0.3638 0.9300 0.0005 0.0001 59. (0.00078) RY*( 4) B 8 s( 91.36%)p 0.02( 1.38%)d 0.08( 7.26%) 0.0000 0.0111 0.9541 0.0552 -0.0222 0.1071 -0.0089 0.0424 0.0000 0.0004 0.1869 -0.0001 0.0000 0.1940 0.0075 60. (0.00048) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 -0.0002 0.0007 -0.0206 0.0096 0.0511 -0.0233 0.0000 0.0000 0.7192 -0.0003 0.0005 -0.6922 0.0002 61. (0.00026) RY*( 6) B 8 s( 85.38%)p 0.03( 2.53%)d 0.14( 12.09%) 0.0000 -0.0054 0.0643 0.9218 0.0113 -0.1472 0.0045 -0.0587 -0.0001 -0.0040 -0.2415 0.0014 0.0005 -0.2500 -0.0009 62. (0.00016) RY*( 7) B 8 s( 0.00%)p 1.00( 62.90%)d 0.59( 37.09%) 0.0000 0.0000 -0.0002 0.0038 0.0000 -0.0006 0.0000 -0.0005 0.0012 0.7931 -0.0009 -0.5725 -0.2078 -0.0008 -0.0004 63. (0.00000) RY*( 8) B 8 s( 23.17%)p 0.67( 15.51%)d 2.65( 61.32%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 37.22%)d 1.69( 62.78%) 65. (0.00001) RY*(10) B 8 s( 0.09%)p 3.39( 0.29%)d99.99( 99.62%) 66. (0.00338) RY*( 1) B 9 s( 0.05%)p99.99( 80.45%)d99.99( 19.51%) 0.0000 -0.0033 0.0167 -0.0127 -0.0056 -0.1260 -0.0394 -0.8871 0.0000 0.0001 -0.1213 -0.0004 0.0000 0.4206 0.0583 67. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0004 -0.0002 -0.0731 0.9869 0.0103 -0.1402 0.0000 -0.0006 -0.0282 0.0003 -0.0001 -0.0082 0.0000 68. (0.00217) RY*( 3) B 9 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 -0.0003 0.0489 -0.0172 0.0001 0.9873 -0.1499 0.0002 -0.0003 69. (0.00078) RY*( 4) B 9 s( 91.36%)p 0.02( 1.38%)d 0.08( 7.26%) 0.0000 0.0111 0.9542 0.0553 0.0034 -0.0166 0.0237 -0.1140 0.0000 0.0000 0.0740 0.0000 0.0000 -0.2589 0.0075 70. (0.00048) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0007 -0.0001 -0.0545 0.0251 0.0077 -0.0035 0.0000 0.0000 0.9590 -0.0001 0.0003 0.2768 0.0000 71. (0.00026) RY*( 6) B 9 s( 85.39%)p 0.03( 2.53%)d 0.14( 12.08%) 0.0000 -0.0054 0.0642 0.9218 -0.0017 0.0225 -0.0120 0.1569 0.0000 -0.0015 -0.0964 -0.0002 -0.0006 0.3340 -0.0008 72. (0.00016) RY*( 7) B 9 s( 0.00%)p 1.00( 62.90%)d 0.59( 37.10%) 0.0000 0.0000 0.0001 0.0015 0.0000 0.0005 0.0000 0.0002 0.0012 0.7931 -0.0003 0.1049 0.6000 0.0003 -0.0001 73. (0.00000) RY*( 8) B 9 s( 0.00%)p 1.00( 37.23%)d 1.69( 62.77%) 74. (0.00000) RY*( 9) B 9 s( 23.16%)p 0.67( 15.51%)d 2.65( 61.33%) 75. (0.00001) RY*(10) B 9 s( 0.09%)p 3.45( 0.30%)d99.99( 99.62%) 76. (0.00159) RY*( 1) N 10 s( 0.87%)p99.99( 91.19%)d 9.11( 7.94%) 0.0000 -0.0170 0.0911 -0.0109 -0.0146 -0.8883 -0.0060 -0.3501 0.0000 0.0000 -0.1957 0.0001 0.0000 -0.2025 -0.0088 77. (0.00148) RY*( 2) N 10 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 0.0000 -0.0001 0.0004 0.0000 -0.0033 0.3658 0.0079 -0.9264 0.0000 0.0002 0.0623 0.0000 0.0000 -0.0630 0.0000 78. (0.00017) RY*( 3) N 10 s( 93.02%)p 0.00( 0.21%)d 0.07( 6.77%) 0.0000 -0.0029 0.9623 -0.0637 -0.0031 0.0426 -0.0013 0.0169 0.0000 0.0009 0.1152 0.0002 0.0000 0.1184 -0.2011 79. (0.00010) RY*( 4) N 10 s( 0.00%)p 1.00( 60.47%)d 0.65( 39.53%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 3.08%)p 1.00( 3.07%)d30.50( 93.85%) 82. (0.00003) RY*( 7) N 10 s( 89.25%)p 0.00( 0.29%)d 0.12( 10.46%) 83. (0.00003) RY*( 8) N 10 s( 2.89%)p 1.03( 2.97%)d32.58( 94.14%) 84. (0.00000) RY*( 9) N 10 s( 0.00%)p 1.00( 39.54%)d 1.53( 60.46%) 85. (0.00001) RY*(10) N 10 s( 10.95%)p 0.28( 3.04%)d 7.86( 86.01%) 86. (0.00159) RY*( 1) N 11 s( 0.88%)p99.99( 91.19%)d 9.06( 7.93%) 0.0000 -0.0170 0.0914 -0.0110 0.0021 0.1405 0.0157 0.9444 0.0000 -0.0001 -0.0777 0.0001 0.0000 0.2706 -0.0088 87. (0.00148) RY*( 2) N 11 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 0.0000 -0.0001 0.0000 0.0002 0.0085 -0.9853 -0.0011 0.1460 0.0000 -0.0004 -0.0857 0.0000 0.0000 -0.0226 0.0000 88. (0.00017) RY*( 3) N 11 s( 93.00%)p 0.00( 0.21%)d 0.07( 6.79%) 0.0000 -0.0029 0.9623 -0.0634 0.0004 -0.0070 0.0033 -0.0454 0.0000 -0.0002 0.0450 0.0002 0.0002 -0.1593 -0.2011 89. (0.00010) RY*( 4) N 11 s( 0.00%)p 1.00( 60.41%)d 0.66( 39.59%) 90. (0.00004) RY*( 5) N 11 s( 63.15%)p 0.05( 3.04%)d 0.54( 33.82%) 91. (0.00004) RY*( 6) N 11 s( 1.86%)p 0.46( 0.86%)d52.36( 97.28%) 92. (0.00004) RY*( 7) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 93. (0.00001) RY*( 8) N 11 s( 35.95%)p 0.15( 5.46%)d 1.63( 58.59%) 94. (0.00001) RY*( 9) N 11 s( 5.22%)p 0.00( 0.02%)d18.14( 94.76%) 95. (0.00000) RY*(10) N 11 s( 0.00%)p 1.00( 39.59%)d 1.53( 60.41%) 96. (0.00159) RY*( 1) N 12 s( 0.88%)p99.99( 91.18%)d 9.02( 7.94%) 0.0000 -0.0169 0.0916 -0.0111 0.0125 0.7461 -0.0097 -0.5957 0.0000 -0.0001 0.2732 0.0000 0.0000 -0.0682 -0.0088 97. (0.00148) RY*( 2) N 12 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 0.0000 -0.0002 0.0006 0.0000 -0.0051 0.6208 -0.0068 0.7789 0.0000 0.0002 0.0239 0.0000 0.0000 0.0853 -0.0001 98. (0.00017) RY*( 3) N 12 s( 93.00%)p 0.00( 0.21%)d 0.07( 6.79%) 0.0000 -0.0029 0.9622 -0.0634 0.0027 -0.0362 -0.0020 0.0286 0.0000 -0.0014 -0.1606 0.0006 -0.0004 0.0407 -0.2011 99. (0.00010) RY*( 4) N 12 s( 0.00%)p 1.00( 60.44%)d 0.65( 39.56%) 100. (0.00004) RY*( 5) N 12 s( 63.86%)p 0.05( 3.06%)d 0.52( 33.09%) 101. (0.00004) RY*( 6) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 102. (0.00004) RY*( 7) N 12 s( 1.19%)p 0.71( 0.84%)d82.33( 97.97%) 103. (0.00001) RY*( 8) N 12 s( 35.89%)p 0.15( 5.47%)d 1.63( 58.64%) 104. (0.00001) RY*( 9) N 12 s( 5.24%)p 0.00( 0.02%)d18.08( 94.74%) 105. (0.00000) RY*(10) N 12 s( 0.00%)p 1.00( 39.56%)d 1.53( 60.44%) 106. (0.00704) BD*( 1) H 1 - B 9 ( 45.61%) 0.6753* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 -0.0030 -0.0210 0.0000 ( 54.39%) -0.7375* B 9 s( 37.03%)p 1.70( 62.91%)d 0.00( 0.05%) 0.0006 -0.6085 -0.0097 0.0033 0.1111 -0.0031 0.7851 -0.0219 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0206 0.0088 107. (0.01505) BD*( 1) H 2 - N 12 ( 72.34%) 0.8505* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0024 -0.0249 0.0195 0.0000 ( 27.66%) -0.5259* N 12 s( 20.62%)p 3.85( 79.36%)d 0.00( 0.02%) -0.0002 0.4541 -0.0060 -0.0012 0.7013 -0.0025 -0.5493 0.0019 0.0003 0.0000 -0.0102 0.0000 0.0000 0.0025 -0.0106 108. (0.00704) BD*( 1) H 3 - B 8 ( 45.61%) 0.6753* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 0.0197 0.0079 0.0000 ( 54.39%) -0.7375* B 8 s( 37.03%)p 1.70( 62.91%)d 0.00( 0.05%) 0.0006 -0.6085 -0.0097 0.0033 -0.7354 0.0205 -0.2963 0.0083 -0.0003 0.0000 -0.0149 0.0000 0.0000 -0.0154 0.0088 109. (0.01503) BD*( 1) H 4 - N 11 ( 72.34%) 0.8505* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0024 -0.0044 -0.0313 0.0000 ( 27.66%) -0.5259* N 11 s( 20.63%)p 3.85( 79.35%)d 0.00( 0.02%) -0.0002 0.4542 -0.0060 -0.0012 0.1251 -0.0004 0.8819 -0.0031 0.0002 0.0000 0.0029 0.0000 0.0000 -0.0101 -0.0106 110. (0.00705) BD*( 1) H 5 - B 7 ( 45.61%) 0.6754* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 -0.0167 0.0131 0.0000 ( 54.39%) -0.7375* B 7 s( 37.03%)p 1.70( 62.92%)d 0.00( 0.05%) 0.0006 -0.6084 -0.0097 0.0033 0.6244 -0.0174 -0.4887 0.0136 0.0001 0.0000 0.0208 0.0000 0.0000 -0.0052 0.0088 111. (0.01504) BD*( 1) H 6 - N 10 ( 72.34%) 0.8505* H 6 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0024 -0.0293 -0.0118 0.0000 ( 27.66%) -0.5259* N 10 s( 20.63%)p 3.85( 79.35%)d 0.00( 0.02%) 0.0002 -0.4541 0.0060 0.0012 0.8263 -0.0029 0.3328 -0.0012 -0.0001 0.0000 -0.0073 0.0000 0.0000 -0.0076 0.0106 112. (0.01752) BD*( 1) B 7 - N 10 ( 76.00%) 0.8718* B 7 s( 31.46%)p 2.17( 68.32%)d 0.01( 0.21%) -0.0005 0.5607 -0.0140 0.0054 -0.0958 -0.0437 -0.8192 -0.0334 0.0002 0.0000 0.0086 0.0000 0.0000 -0.0408 -0.0201 ( 24.00%) -0.4899* N 10 s( 39.65%)p 1.52( 60.34%)d 0.00( 0.02%) 0.0000 0.6297 0.0023 0.0004 0.0336 -0.0169 0.7758 0.0005 -0.0002 0.0000 0.0041 0.0000 0.0000 -0.0075 -0.0092 113. (0.01749) BD*( 1) B 7 - N 11 ( 76.00%) 0.8718* B 7 s( 31.47%)p 2.17( 68.32%)d 0.01( 0.21%) 0.0005 -0.5608 0.0140 -0.0054 -0.7721 -0.0219 -0.2898 -0.0505 0.0000 0.0000 -0.0266 0.0000 0.0000 -0.0320 0.0201 ( 24.00%) -0.4899* N 11 s( 39.68%)p 1.52( 60.30%)d 0.00( 0.02%) 0.0000 -0.6299 -0.0023 -0.0005 0.7449 0.0046 0.2188 -0.0162 0.0002 0.0000 -0.0071 0.0000 0.0000 -0.0047 0.0092 114. (0.17916) BD*( 2) B 7 - N 11 ( 87.92%) 0.9377* B 7 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.9975 -0.0310 0.0000 0.0617 0.0139 0.0000 0.0000 ( 12.08%) -0.3475* N 11 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 1.0000 0.0023 0.0000 -0.0018 -0.0091 0.0000 0.0000 115. (0.01752) BD*( 1) B 8 - N 11 ( 76.00%) 0.8718* B 8 s( 31.46%)p 2.17( 68.33%)d 0.01( 0.21%) -0.0005 0.5607 -0.0139 0.0054 -0.6615 -0.0070 0.4926 0.0545 -0.0001 0.0000 -0.0396 0.0000 0.0000 0.0129 -0.0201 ( 24.00%) -0.4899* N 11 s( 39.63%)p 1.52( 60.35%)d 0.00( 0.02%) 0.0000 0.6295 0.0023 0.0004 0.6552 0.0089 -0.4171 0.0144 0.0002 0.0000 -0.0085 0.0000 0.0000 0.0002 -0.0092 116. (0.01750) BD*( 1) B 8 - N 12 ( 76.00%) 0.8718* B 8 s( 31.47%)p 2.17( 68.32%)d 0.01( 0.21%) -0.0005 0.5607 -0.0140 0.0054 -0.1352 0.0328 -0.8136 -0.0443 -0.0005 0.0000 0.0145 0.0000 0.0000 -0.0391 -0.0201 ( 24.00%) -0.4899* N 12 s( 39.68%)p 1.52( 60.30%)d 0.00( 0.02%) 0.0000 0.6299 0.0023 0.0005 0.1831 0.0163 0.7545 -0.0042 0.0001 0.0000 0.0006 0.0000 0.0000 -0.0085 -0.0092 117. (0.17910) BD*( 2) B 8 - N 12 ( 87.92%) 0.9377* B 8 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0002 0.0000 0.0000 -0.0004 0.0000 -0.0004 0.0000 0.9975 -0.0309 0.0000 -0.0188 -0.0604 0.0000 0.0000 ( 12.08%) -0.3475* N 12 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 -0.0002 0.0000 0.0000 -0.0003 0.0000 0.0001 0.0000 1.0000 0.0023 0.0000 -0.0070 0.0061 0.0000 0.0000 118. (0.01750) BD*( 1) B 9 - N 10 ( 76.00%) 0.8718* B 9 s( 31.47%)p 2.17( 68.32%)d 0.01( 0.21%) -0.0005 0.5607 -0.0140 0.0054 -0.6370 -0.0547 0.5239 -0.0063 0.0003 0.0000 -0.0411 0.0000 0.0000 0.0070 -0.0201 ( 24.00%) -0.4899* N 10 s( 39.67%)p 1.52( 60.32%)d 0.00( 0.02%) 0.0000 0.6298 0.0023 0.0005 0.5620 -0.0118 -0.5358 -0.0121 0.0001 0.0000 -0.0076 0.0000 0.0000 0.0038 -0.0092 119. (0.17914) BD*( 2) B 9 - N 10 ( 87.93%) 0.9377* B 9 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.9975 -0.0310 0.0000 -0.0429 0.0465 0.0000 0.0000 ( 12.07%) -0.3475* N 10 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 1.0000 0.0023 0.0000 0.0088 0.0030 0.0000 0.0000 120. (0.01752) BD*( 1) B 9 - N 12 ( 76.00%) 0.8718* B 9 s( 31.46%)p 2.17( 68.32%)d 0.01( 0.21%) 0.0005 -0.5607 0.0140 -0.0054 -0.7573 -0.0507 -0.3266 0.0212 0.0003 0.0000 -0.0310 0.0000 0.0000 -0.0278 0.0201 ( 24.00%) -0.4899* N 12 s( 39.64%)p 1.52( 60.34%)d 0.00( 0.02%) 0.0000 -0.6296 -0.0023 -0.0004 0.6887 -0.0080 0.3588 0.0148 0.0000 0.0000 -0.0044 0.0000 0.0000 -0.0072 0.0092 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 ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 261.9 90.0 260.7 1.2 90.0 88.8 6.8 8. BD ( 1) B 7 - N 11 90.0 21.9 90.0 23.2 1.2 90.0 195.1 6.8 9. BD ( 2) B 7 - N 11 90.0 21.9 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 8 - N 11 90.0 141.9 90.0 140.7 1.2 90.0 328.8 6.8 11. BD ( 1) B 8 - N 12 90.0 261.9 90.0 263.2 1.3 90.0 75.1 6.8 12. BD ( 2) B 8 - N 12 90.0 261.9 0.0 0.0 90.0 180.0 0.0 90.0 13. BD ( 1) B 9 - N 10 90.0 141.9 90.0 143.2 1.2 90.0 315.1 6.8 14. BD ( 2) B 9 - N 10 90.0 141.9 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) B 9 - N 12 90.0 21.9 90.0 20.7 1.2 90.0 208.8 6.8 114. BD*( 2) B 7 - N 11 90.0 21.9 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 8 - N 12 90.0 261.9 0.0 0.0 90.0 180.0 0.0 90.0 119. BD*( 2) B 9 - N 10 90.0 141.9 0.0 0.0 90.0 0.0 0.0 90.0 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) H 1 - B 9 / 76. RY*( 1) N 10 0.87 1.95 0.037 1. BD ( 1) H 1 - B 9 / 96. RY*( 1) N 12 0.87 1.95 0.037 1. BD ( 1) H 1 - B 9 /112. BD*( 1) B 7 - N 10 3.97 0.97 0.056 1. BD ( 1) H 1 - B 9 /116. BD*( 1) B 8 - N 12 3.97 0.98 0.056 2. BD ( 1) H 2 - N 12 / 56. RY*( 1) B 8 0.79 1.51 0.031 2. BD ( 1) H 2 - N 12 / 66. RY*( 1) B 9 0.79 1.51 0.031 2. BD ( 1) H 2 - N 12 /115. BD*( 1) B 8 - N 11 2.69 1.13 0.049 2. BD ( 1) H 2 - N 12 /116. BD*( 1) B 8 - N 12 0.97 1.13 0.030 2. BD ( 1) H 2 - N 12 /118. BD*( 1) B 9 - N 10 2.69 1.13 0.049 2. BD ( 1) H 2 - N 12 /120. BD*( 1) B 9 - N 12 0.97 1.13 0.030 3. BD ( 1) H 3 - B 8 / 86. RY*( 1) N 11 0.87 1.95 0.037 3. BD ( 1) H 3 - B 8 / 96. RY*( 1) N 12 0.88 1.95 0.037 3. BD ( 1) H 3 - B 8 /113. BD*( 1) B 7 - N 11 3.96 0.98 0.056 3. BD ( 1) H 3 - B 8 /120. BD*( 1) B 9 - N 12 3.97 0.97 0.056 4. BD ( 1) H 4 - N 11 / 46. RY*( 1) B 7 0.79 1.51 0.031 4. BD ( 1) H 4 - N 11 / 56. RY*( 1) B 8 0.78 1.51 0.031 4. BD ( 1) H 4 - N 11 /112. BD*( 1) B 7 - N 10 2.69 1.13 0.049 4. BD ( 1) H 4 - N 11 /113. BD*( 1) B 7 - N 11 0.97 1.13 0.030 4. BD ( 1) H 4 - N 11 /115. BD*( 1) B 8 - N 11 0.97 1.13 0.030 4. BD ( 1) H 4 - N 11 /116. BD*( 1) B 8 - N 12 2.69 1.13 0.049 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.87 1.95 0.037 5. BD ( 1) H 5 - B 7 / 86. RY*( 1) N 11 0.87 1.95 0.037 5. BD ( 1) H 5 - B 7 /115. BD*( 1) B 8 - N 11 3.97 0.97 0.056 5. BD ( 1) H 5 - B 7 /118. BD*( 1) B 9 - N 10 3.97 0.98 0.056 6. BD ( 1) H 6 - N 10 / 46. RY*( 1) B 7 0.79 1.51 0.031 6. BD ( 1) H 6 - N 10 / 66. RY*( 1) B 9 0.79 1.51 0.031 6. BD ( 1) H 6 - N 10 /112. BD*( 1) B 7 - N 10 0.97 1.13 0.030 6. BD ( 1) H 6 - N 10 /113. BD*( 1) B 7 - N 11 2.69 1.13 0.049 6. BD ( 1) H 6 - N 10 /118. BD*( 1) B 9 - N 10 0.97 1.13 0.030 6. BD ( 1) H 6 - N 10 /120. BD*( 1) B 9 - N 12 2.69 1.13 0.049 7. BD ( 1) B 7 - N 10 / 67. RY*( 2) B 9 1.33 1.13 0.035 7. BD ( 1) B 7 - N 10 / 87. RY*( 2) N 11 0.76 1.93 0.034 7. BD ( 1) B 7 - N 10 /106. BD*( 1) H 1 - B 9 1.61 1.37 0.042 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 11 2.07 1.04 0.041 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 10 0.96 1.04 0.028 7. BD ( 1) B 7 - N 10 /118. BD*( 1) B 9 - N 10 6.10 1.27 0.079 8. BD ( 1) B 7 - N 11 / 57. RY*( 2) B 8 1.32 1.13 0.035 8. BD ( 1) B 7 - N 11 / 77. RY*( 2) N 10 0.76 1.93 0.034 8. BD ( 1) B 7 - N 11 /108. BD*( 1) H 3 - B 8 1.61 1.37 0.042 8. BD ( 1) B 7 - N 11 /109. BD*( 1) H 4 - N 11 0.97 1.04 0.028 8. BD ( 1) B 7 - N 11 /111. BD*( 1) H 6 - N 10 2.06 1.04 0.041 8. BD ( 1) B 7 - N 11 /115. BD*( 1) B 8 - N 11 6.10 1.27 0.078 9. BD ( 2) B 7 - N 11 / 36. RY*( 3) H 4 0.57 2.48 0.035 9. BD ( 2) B 7 - N 11 / 58. RY*( 3) B 8 1.03 1.88 0.041 9. BD ( 2) B 7 - N 11 / 62. RY*( 7) B 8 1.43 1.10 0.037 9. BD ( 2) B 7 - N 11 /114. BD*( 2) B 7 - N 11 0.78 0.35 0.015 9. BD ( 2) B 7 - N 11 /117. BD*( 2) B 8 - N 12 40.66 0.35 0.107 10. BD ( 1) B 8 - N 11 / 47. RY*( 2) B 7 1.33 1.13 0.035 10. BD ( 1) B 8 - N 11 / 97. RY*( 2) N 12 0.76 1.93 0.034 10. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - N 12 2.07 1.04 0.041 10. BD ( 1) B 8 - N 11 /109. BD*( 1) H 4 - N 11 0.96 1.04 0.028 10. BD ( 1) B 8 - N 11 /110. BD*( 1) H 5 - B 7 1.62 1.37 0.042 10. BD ( 1) B 8 - N 11 /113. BD*( 1) B 7 - N 11 6.10 1.27 0.078 11. BD ( 1) B 8 - N 12 / 67. RY*( 2) B 9 1.33 1.13 0.035 11. BD ( 1) B 8 - N 12 / 87. RY*( 2) N 11 0.75 1.93 0.034 11. BD ( 1) B 8 - N 12 /106. BD*( 1) H 1 - B 9 1.61 1.37 0.042 11. BD ( 1) B 8 - N 12 /107. BD*( 1) H 2 - N 12 0.97 1.04 0.028 11. BD ( 1) B 8 - N 12 /109. BD*( 1) H 4 - N 11 2.06 1.04 0.041 11. BD ( 1) B 8 - N 12 /120. BD*( 1) B 9 - N 12 6.11 1.27 0.079 12. BD ( 2) B 8 - N 12 / 28. RY*( 3) H 2 0.57 2.48 0.035 12. BD ( 2) B 8 - N 12 / 68. RY*( 3) B 9 1.04 1.88 0.041 12. BD ( 2) B 8 - N 12 / 72. RY*( 7) B 9 1.43 1.10 0.037 12. BD ( 2) B 8 - N 12 /117. BD*( 2) B 8 - N 12 0.78 0.35 0.015 12. BD ( 2) B 8 - N 12 /119. BD*( 2) B 9 - N 10 40.69 0.35 0.107 13. BD ( 1) B 9 - N 10 / 47. RY*( 2) B 7 1.33 1.13 0.035 13. BD ( 1) B 9 - N 10 / 97. RY*( 2) N 12 0.75 1.93 0.034 13. BD ( 1) B 9 - N 10 /107. BD*( 1) H 2 - N 12 2.06 1.04 0.041 13. BD ( 1) B 9 - N 10 /110. BD*( 1) H 5 - B 7 1.61 1.37 0.042 13. BD ( 1) B 9 - N 10 /111. BD*( 1) H 6 - N 10 0.97 1.04 0.028 13. BD ( 1) B 9 - N 10 /112. BD*( 1) B 7 - N 10 6.10 1.27 0.079 14. BD ( 2) B 9 - N 10 / 44. RY*( 3) H 6 0.57 2.48 0.035 14. BD ( 2) B 9 - N 10 / 48. RY*( 3) B 7 1.04 1.88 0.041 14. BD ( 2) B 9 - N 10 / 52. RY*( 7) B 7 1.43 1.10 0.037 14. BD ( 2) B 9 - N 10 /114. BD*( 2) B 7 - N 11 40.69 0.35 0.107 14. BD ( 2) B 9 - N 10 /119. BD*( 2) B 9 - N 10 0.78 0.35 0.015 15. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.33 1.13 0.035 15. BD ( 1) B 9 - N 12 / 77. RY*( 2) N 10 0.76 1.93 0.034 15. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 12 0.96 1.04 0.028 15. BD ( 1) B 9 - N 12 /108. BD*( 1) H 3 - B 8 1.61 1.37 0.042 15. BD ( 1) B 9 - N 12 /111. BD*( 1) H 6 - N 10 2.07 1.04 0.041 15. BD ( 1) B 9 - N 12 /116. BD*( 1) B 8 - N 12 6.10 1.27 0.079 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 11 1.17 6.95 0.081 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 10 1.16 6.95 0.081 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 11 2.17 7.17 0.112 16. CR ( 1) B 7 /118. BD*( 1) B 9 - N 10 2.17 7.17 0.112 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 12 1.17 6.95 0.081 17. CR ( 1) B 8 /109. BD*( 1) H 4 - N 11 1.16 6.95 0.081 17. CR ( 1) B 8 /113. BD*( 1) B 7 - N 11 2.17 7.17 0.112 17. CR ( 1) B 8 /120. BD*( 1) B 9 - N 12 2.17 7.17 0.112 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 12 1.16 6.95 0.081 18. CR ( 1) B 9 /111. BD*( 1) H 6 - N 10 1.17 6.95 0.081 18. CR ( 1) B 9 /112. BD*( 1) B 7 - N 10 2.17 7.17 0.112 18. CR ( 1) B 9 /116. BD*( 1) B 8 - N 12 2.17 7.17 0.112 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.86 14.55 0.147 19. CR ( 1) N 10 / 67. RY*( 2) B 9 1.86 14.55 0.147 19. CR ( 1) N 10 /111. BD*( 1) H 6 - N 10 0.51 14.46 0.077 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 1.03 14.69 0.110 19. CR ( 1) N 10 /118. BD*( 1) B 9 - N 10 1.03 14.69 0.110 20. CR ( 1) N 11 / 47. RY*( 2) B 7 1.86 14.55 0.147 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.85 14.55 0.147 20. CR ( 1) N 11 /109. BD*( 1) H 4 - N 11 0.51 14.46 0.077 20. CR ( 1) N 11 /113. BD*( 1) B 7 - N 11 1.03 14.69 0.110 20. CR ( 1) N 11 /115. BD*( 1) B 8 - N 11 1.03 14.69 0.110 21. CR ( 1) N 12 / 57. RY*( 2) B 8 1.86 14.55 0.147 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.85 14.55 0.147 21. CR ( 1) N 12 /107. BD*( 1) H 2 - N 12 0.51 14.46 0.077 21. CR ( 1) N 12 /116. BD*( 1) B 8 - N 12 1.03 14.69 0.110 21. CR ( 1) N 12 /120. BD*( 1) B 9 - N 12 1.03 14.69 0.110 114. BD*( 2) B 7 - N 11 / 48. RY*( 3) B 7 0.57 1.53 0.088 114. BD*( 2) B 7 - N 11 / 52. RY*( 7) B 7 1.97 0.74 0.114 117. BD*( 2) B 8 - N 12 / 58. RY*( 3) B 8 0.58 1.53 0.088 117. BD*( 2) B 8 - N 12 / 62. RY*( 7) B 8 1.97 0.74 0.114 119. BD*( 2) B 9 - N 10 / 68. RY*( 3) B 9 0.58 1.53 0.088 119. BD*( 2) B 9 - N 10 / 72. RY*( 7) B 9 1.97 0.74 0.114 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - B 9 1.98393 -0.41389 112(v),116(v),76(v),96(v) 2. BD ( 1) H 2 - N 12 1.98241 -0.57190 115(v),118(v),116(g),120(g) 56(v),66(v) 3. BD ( 1) H 3 - B 8 1.98394 -0.41388 120(v),113(v),96(v),86(v) 4. BD ( 1) H 4 - N 11 1.98243 -0.57190 112(v),116(v),113(g),115(g) 46(v),56(v) 5. BD ( 1) H 5 - B 7 1.98393 -0.41381 115(v),118(v),86(v),76(v) 6. BD ( 1) H 6 - N 10 1.98242 -0.57193 120(v),113(v),118(g),112(g) 66(v),46(v) 7. BD ( 1) B 7 - N 10 1.98272 -0.70602 118(g),109(v),106(v),67(v) 111(g),87(v) 8. BD ( 1) B 7 - N 11 1.98275 -0.70632 115(g),111(v),108(v),57(v) 109(g),77(v) 9. BD ( 2) B 7 - N 11 1.81811 -0.27191 117(v),62(v),58(v),114(g) 36(v) 10. BD ( 1) B 8 - N 11 1.98272 -0.70580 113(g),107(v),110(v),47(v) 109(g),97(v) 11. BD ( 1) B 8 - N 12 1.98274 -0.70640 120(g),109(v),106(v),67(v) 107(g),87(v) 12. BD ( 2) B 8 - N 12 1.81808 -0.27195 119(v),72(v),68(v),117(g) 28(v) 13. BD ( 1) B 9 - N 10 1.98274 -0.70627 112(g),107(v),110(v),47(v) 111(g),97(v) 14. BD ( 2) B 9 - N 10 1.81805 -0.27192 114(v),52(v),48(v),119(g) 44(v) 15. BD ( 1) B 9 - N 12 1.98272 -0.70601 116(g),111(v),108(v),57(v) 107(g),77(v) 16. CR ( 1) B 7 1.99907 -6.61327 115(v),118(v),109(v),111(v) 17. CR ( 1) B 8 1.99907 -6.61332 120(v),113(v),107(v),109(v) 18. CR ( 1) B 9 1.99907 -6.61327 112(v),116(v),111(v),107(v) 19. CR ( 1) N 10 1.99933 -14.12631 67(v),47(v),118(g),112(g) 111(g) 20. CR ( 1) N 11 1.99933 -14.12637 47(v),57(v),113(g),115(g) 109(g) 21. CR ( 1) N 12 1.99933 -14.12632 57(v),67(v),116(g),120(g) 107(g) 22. RY*( 1) H 1 0.00038 0.74442 23. RY*( 2) H 1 0.00002 2.48049 24. RY*( 3) H 1 0.00001 3.10197 25. RY*( 4) H 1 0.00001 2.29019 26. RY*( 1) H 2 0.00100 0.77433 27. RY*( 2) H 2 0.00031 2.43891 28. RY*( 3) H 2 0.00030 2.21176 29. RY*( 4) H 2 0.00001 2.83882 30. RY*( 1) H 3 0.00038 0.74439 31. RY*( 2) H 3 0.00001 3.02440 32. RY*( 3) H 3 0.00002 2.55789 33. RY*( 4) H 3 0.00001 2.29014 34. RY*( 1) H 4 0.00100 0.77438 35. RY*( 2) H 4 0.00031 2.43878 36. RY*( 3) H 4 0.00030 2.21176 37. RY*( 4) H 4 0.00001 2.83869 38. RY*( 1) H 5 0.00038 0.74447 39. RY*( 2) H 5 0.00002 2.86939 40. RY*( 3) H 5 0.00002 2.71279 41. RY*( 4) H 5 0.00001 2.29013 42. RY*( 1) H 6 0.00100 0.77432 43. RY*( 2) H 6 0.00031 2.43892 44. RY*( 3) H 6 0.00030 2.21180 45. RY*( 4) H 6 0.00001 2.83888 46. RY*( 1) B 7 0.00338 0.93958 47. RY*( 2) B 7 0.00273 0.42661 48. RY*( 3) B 7 0.00217 1.61246 49. RY*( 4) B 7 0.00078 0.83793 50. RY*( 5) B 7 0.00048 2.10805 51. RY*( 6) B 7 0.00026 2.80139 52. RY*( 7) B 7 0.00016 0.82416 53. RY*( 8) B 7 0.00000 2.28970 54. RY*( 9) B 7 0.00000 1.16071 55. RY*( 10) B 7 0.00001 1.95499 56. RY*( 1) B 8 0.00338 0.93967 57. RY*( 2) B 8 0.00272 0.42660 58. RY*( 3) B 8 0.00217 1.61227 59. RY*( 4) B 8 0.00078 0.83746 60. RY*( 5) B 8 0.00048 2.10796 61. RY*( 6) B 8 0.00026 2.80196 62. RY*( 7) B 8 0.00016 0.82411 63. RY*( 8) B 8 0.00000 2.28939 64. RY*( 9) B 8 0.00000 1.16090 65. RY*( 10) B 8 0.00001 1.95496 66. RY*( 1) B 9 0.00338 0.93965 67. RY*( 2) B 9 0.00272 0.42660 68. RY*( 3) B 9 0.00217 1.61241 69. RY*( 4) B 9 0.00078 0.83748 70. RY*( 5) B 9 0.00048 2.10812 71. RY*( 6) B 9 0.00026 2.80187 72. RY*( 7) B 9 0.00016 0.82406 73. RY*( 8) B 9 0.00000 1.16081 74. RY*( 9) B 9 0.00000 2.28982 75. RY*( 10) B 9 0.00001 1.95477 76. RY*( 1) N 10 0.00159 1.53574 77. RY*( 2) N 10 0.00148 1.22031 78. RY*( 3) N 10 0.00017 1.82057 79. RY*( 4) N 10 0.00010 1.22557 80. RY*( 5) N 10 0.00004 2.01298 81. RY*( 6) N 10 0.00003 2.41160 82. RY*( 7) N 10 0.00003 3.66449 83. RY*( 8) N 10 0.00003 2.41837 84. RY*( 9) N 10 0.00000 1.53564 85. RY*( 10) N 10 0.00001 2.51442 86. RY*( 1) N 11 0.00159 1.53575 87. RY*( 2) N 11 0.00148 1.22015 88. RY*( 3) N 11 0.00017 1.82142 89. RY*( 4) N 11 0.00010 1.22614 90. RY*( 5) N 11 0.00004 3.07133 91. RY*( 6) N 11 0.00004 2.55860 92. RY*( 7) N 11 0.00004 2.01280 93. RY*( 8) N 11 0.00001 3.02075 94. RY*( 9) N 11 0.00001 2.35670 95. RY*( 10) N 11 0.00000 1.53502 96. RY*( 1) N 12 0.00159 1.53586 97. RY*( 2) N 12 0.00148 1.22033 98. RY*( 3) N 12 0.00017 1.82130 99. RY*( 4) N 12 0.00010 1.22581 100. RY*( 5) N 12 0.00004 3.07774 101. RY*( 6) N 12 0.00004 2.01295 102. RY*( 7) N 12 0.00004 2.55283 103. RY*( 8) N 12 0.00001 3.02016 104. RY*( 9) N 12 0.00001 2.35743 105. RY*( 10) N 12 0.00000 1.53535 106. BD*( 1) H 1 - B 9 0.00704 0.66483 107. BD*( 1) H 2 - N 12 0.01505 0.33683 108. BD*( 1) H 3 - B 8 0.00704 0.66471 109. BD*( 1) H 4 - N 11 0.01503 0.33684 110. BD*( 1) H 5 - B 7 0.00705 0.66461 111. BD*( 1) H 6 - N 10 0.01504 0.33693 112. BD*( 1) B 7 - N 10 0.01752 0.56111 113. BD*( 1) B 7 - N 11 0.01749 0.56148 114. BD*( 2) B 7 - N 11 0.17916 0.08205 117(v),119(v),52(g),48(g) 115. BD*( 1) B 8 - N 11 0.01752 0.56074 116. BD*( 1) B 8 - N 12 0.01750 0.56155 117. BD*( 2) B 8 - N 12 0.17910 0.08204 114(v),119(v),62(g),58(g) 118. BD*( 1) B 9 - N 10 0.01750 0.56145 119. BD*( 2) B 9 - N 10 0.17914 0.08202 117(v),114(v),72(g),68(g) 120. BD*( 1) B 9 - N 12 0.01752 0.56106 ------------------------------- Total Lewis 41.24485 ( 98.2020%) Valence non-Lewis 0.70869 ( 1.6874%) Rydberg non-Lewis 0.04646 ( 0.1106%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.029334878 -0.050842593 0.000030572 2 1 -0.031056527 0.053861760 -0.000089252 3 1 0.058644400 0.000003452 0.000043426 4 1 -0.031151933 -0.053838994 -0.000006860 5 1 -0.029297084 0.050751752 -0.000051455 6 1 0.062167183 -0.000007133 0.000006334 7 5 0.002105001 -0.003942876 0.000026804 8 5 -0.004519899 0.000399970 -0.000038154 9 5 0.002376367 0.003867811 -0.000009995 10 7 -0.070751418 0.000157281 -0.000024872 11 7 0.035672935 0.060983125 0.000003017 12 7 0.035145853 -0.061393554 0.000110435 ------------------------------------------------------------------- Cartesian Forces: Max 0.070751418 RMS 0.032050765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062201920 RMS 0.023179926 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-6.91459644D-02 EMin= 2.28422329D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.04846179 RMS(Int)= 0.00021393 Iteration 2 RMS(Cart)= 0.00021823 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 0.05870 0.00000 0.10577 0.10577 2.18373 R2 2.07805 -0.06217 0.00000 -0.11204 -0.11204 1.96600 R3 2.07809 0.05864 0.00000 0.10569 0.10569 2.18378 R4 2.07809 -0.06220 0.00000 -0.11210 -0.11210 1.96599 R5 2.07825 0.05860 0.00000 0.10563 0.10563 2.18388 R6 2.07795 -0.06217 0.00000 -0.11201 -0.11201 1.96594 R7 2.63643 0.03127 0.00000 0.04292 0.04292 2.67935 R8 2.63584 0.03145 0.00000 0.04312 0.04312 2.67896 R9 2.63697 0.03105 0.00000 0.04265 0.04265 2.67963 R10 2.63562 0.03153 0.00000 0.04322 0.04322 2.67884 R11 2.63584 0.03143 0.00000 0.04311 0.04311 2.67895 R12 2.63647 0.03128 0.00000 0.04294 0.04294 2.67941 A1 2.09411 0.00579 0.00000 0.01468 0.01468 2.10879 A2 2.09459 0.00575 0.00000 0.01454 0.01454 2.10914 A3 2.09448 -0.01153 0.00000 -0.02922 -0.02922 2.06526 A4 2.09427 0.00579 0.00000 0.01468 0.01468 2.10896 A5 2.09462 0.00579 0.00000 0.01467 0.01467 2.10929 A6 2.09429 -0.01158 0.00000 -0.02935 -0.02935 2.06494 A7 2.09447 0.00581 0.00000 0.01470 0.01470 2.10917 A8 2.09435 0.00578 0.00000 0.01462 0.01462 2.10897 A9 2.09437 -0.01159 0.00000 -0.02932 -0.02932 2.06505 A10 2.09426 -0.00577 0.00000 -0.01462 -0.01462 2.07964 A11 2.09453 -0.00576 0.00000 -0.01459 -0.01459 2.07995 A12 2.09440 0.01153 0.00000 0.02921 0.02921 2.12360 A13 2.09483 -0.00583 0.00000 -0.01478 -0.01478 2.08005 A14 2.09407 -0.00576 0.00000 -0.01455 -0.01455 2.07951 A15 2.09429 0.01159 0.00000 0.02933 0.02933 2.12362 A16 2.09458 -0.00581 0.00000 -0.01472 -0.01472 2.07986 A17 2.09406 -0.00578 0.00000 -0.01463 -0.01463 2.07943 A18 2.09455 0.01159 0.00000 0.02935 0.02935 2.12390 D1 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D2 3.14116 0.00000 0.00000 0.00002 0.00002 3.14117 D3 3.14138 0.00001 0.00000 0.00006 0.00006 3.14144 D4 -0.00066 0.00001 0.00000 0.00009 0.00009 -0.00056 D5 0.00054 0.00000 0.00000 -0.00002 -0.00002 0.00052 D6 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D7 -3.14083 -0.00002 0.00000 -0.00010 -0.00010 -3.14093 D8 0.00023 -0.00001 0.00000 -0.00005 -0.00005 0.00018 D9 -0.00026 0.00001 0.00000 0.00006 0.00006 -0.00021 D10 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D11 -3.14153 -0.00001 0.00000 -0.00002 -0.00002 -3.14155 D12 0.00060 -0.00001 0.00000 -0.00007 -0.00007 0.00053 D13 0.00072 -0.00001 0.00000 -0.00009 -0.00009 0.00062 D14 3.14093 0.00000 0.00000 0.00003 0.00003 3.14096 D15 -3.14120 0.00000 0.00000 -0.00001 -0.00001 -3.14121 D16 -0.00099 0.00001 0.00000 0.00011 0.00011 -0.00088 D17 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D18 -3.14124 0.00000 0.00000 -0.00004 -0.00004 -3.14128 D19 3.14140 0.00000 0.00000 0.00000 0.00000 3.14141 D20 0.00026 0.00000 0.00000 -0.00003 -0.00003 0.00023 D21 -0.00091 0.00001 0.00000 0.00008 0.00008 -0.00083 D22 -3.14112 0.00000 0.00000 -0.00004 -0.00004 -3.14116 D23 3.14078 0.00001 0.00000 0.00007 0.00007 3.14085 D24 0.00056 0.00000 0.00000 -0.00005 -0.00005 0.00051 Item Value Threshold Converged? Maximum Force 0.062202 0.000450 NO RMS Force 0.023180 0.000300 NO Maximum Displacement 0.171115 0.001800 NO RMS Displacement 0.048535 0.001200 NO Predicted change in Energy=-3.520648D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.042803 -0.427090 0.000497 2 1 0 -0.527467 -0.306590 0.001267 3 1 0 0.835137 1.811640 0.000658 4 1 0 -0.526947 3.929928 -0.001278 5 1 0 -3.042821 4.050531 -0.002670 6 1 0 -4.196179 1.811942 -0.000909 7 5 0 -2.464851 3.049781 -0.001667 8 5 0 -0.320472 1.811564 0.000002 9 5 0 -2.465119 0.573732 0.000024 10 7 0 -3.155851 1.811711 -0.000707 11 7 0 -1.047357 3.029084 -0.001186 12 7 0 -1.047387 0.594544 0.000058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518220 0.000000 3 H 4.477759 2.518647 0.000000 4 H 5.031216 4.236518 2.518417 0.000000 5 H 4.477622 5.031055 4.477857 2.518763 0.000000 6 H 2.518639 4.236464 5.031316 4.236641 2.518237 7 B 3.524580 3.875395 3.524616 2.128410 1.155660 8 B 3.524579 2.128244 1.155609 2.128403 3.524793 9 B 1.155580 2.128253 3.524784 3.875637 3.524468 10 N 2.241653 3.375737 3.990988 3.376090 2.241672 11 N 3.990857 3.375945 2.241864 1.040359 2.241703 12 N 2.241745 1.040365 2.241700 3.375744 3.990691 6 7 8 9 10 6 H 0.000000 7 B 2.128320 0.000000 8 B 3.875708 2.476196 0.000000 9 B 2.128317 2.476049 2.476235 0.000000 10 N 1.040328 1.417851 2.835380 1.417639 0.000000 11 N 3.375873 1.417645 1.417998 2.835278 2.434696 12 N 3.375938 2.835031 1.417584 1.417885 2.434568 11 12 11 N 0.000000 12 N 2.434540 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.817626 -1.838336 0.000021 2 1 0 0.646184 -2.358982 0.000224 3 1 0 2.500954 -0.655041 0.000560 4 1 0 1.719932 1.739207 0.000260 5 1 0 -0.683320 2.493228 -0.000418 6 1 0 -2.366161 0.619845 0.000273 7 5 0 -0.377725 1.378705 -0.000171 8 5 0 1.383023 -0.362362 0.000197 9 5 0 -1.005247 -1.016506 0.000011 10 7 0 -1.359828 0.356073 0.000210 11 7 0 0.988286 0.999586 -0.000064 12 7 0 0.371510 -1.355531 -0.000303 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3540211 5.3532675 2.6768222 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.1088959723 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.45D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jn1316\2ndyearlab\JN_Borazine_opf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.949369 -0.000001 -0.000002 0.314164 Ang= -36.62 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364940. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.678849917 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.010551516 -0.018281718 0.000013823 2 1 -0.012727015 0.022101817 -0.000045587 3 1 0.021088526 -0.000009168 0.000017738 4 1 -0.012784632 -0.022082088 -0.000007809 5 1 -0.010530796 0.018246427 -0.000016752 6 1 0.025486615 -0.000010063 0.000002621 7 5 0.000664912 -0.001260538 0.000018043 8 5 -0.001552338 0.000215905 -0.000030864 9 5 0.000797957 0.001235396 -0.000009274 10 7 -0.026924019 0.000092727 -0.000022719 11 7 0.013659113 0.023222408 0.000010015 12 7 0.013373193 -0.023471104 0.000070764 ------------------------------------------------------------------- Cartesian Forces: Max 0.026924019 RMS 0.012329245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025515971 RMS 0.008762190 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.50D-02 DEPred=-3.52D-02 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.95D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22177 0.32676 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.34807 0.42221 Eigenvalues --- 0.42237 0.46440 0.46461 0.46468 0.46950 RFO step: Lambda=-1.63036289D-04 EMin= 2.28422165D-02 Quartic linear search produced a step of 0.59073. Iteration 1 RMS(Cart)= 0.02846870 RMS(Int)= 0.00006969 Iteration 2 RMS(Cart)= 0.00007551 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18373 0.02111 0.06248 -0.00516 0.05732 2.24105 R2 1.96600 -0.02550 -0.06619 -0.00937 -0.07556 1.89045 R3 2.18378 0.02109 0.06243 -0.00516 0.05728 2.24106 R4 1.96599 -0.02552 -0.06622 -0.00938 -0.07560 1.89040 R5 2.18388 0.02107 0.06240 -0.00518 0.05722 2.24110 R6 1.96594 -0.02549 -0.06617 -0.00930 -0.07547 1.89047 R7 2.67935 0.01059 0.02535 -0.00404 0.02132 2.70067 R8 2.67896 0.01065 0.02547 -0.00407 0.02141 2.70037 R9 2.67963 0.01046 0.02520 -0.00420 0.02100 2.70062 R10 2.67884 0.01071 0.02553 -0.00395 0.02158 2.70042 R11 2.67895 0.01067 0.02546 -0.00395 0.02151 2.70047 R12 2.67941 0.01056 0.02537 -0.00415 0.02122 2.70063 A1 2.10879 0.00228 0.00867 0.00052 0.00919 2.11798 A2 2.10914 0.00227 0.00859 0.00058 0.00917 2.11831 A3 2.06526 -0.00455 -0.01726 -0.00110 -0.01836 2.04690 A4 2.10896 0.00226 0.00867 0.00039 0.00906 2.11802 A5 2.10929 0.00224 0.00866 0.00022 0.00888 2.11817 A6 2.06494 -0.00450 -0.01734 -0.00060 -0.01794 2.04700 A7 2.10917 0.00229 0.00868 0.00051 0.00919 2.11837 A8 2.10897 0.00228 0.00864 0.00055 0.00919 2.11815 A9 2.06505 -0.00457 -0.01732 -0.00106 -0.01838 2.04666 A10 2.07964 -0.00228 -0.00864 -0.00052 -0.00916 2.07047 A11 2.07995 -0.00229 -0.00862 -0.00068 -0.00930 2.07065 A12 2.12360 0.00456 0.01725 0.00121 0.01846 2.14207 A13 2.08005 -0.00229 -0.00873 -0.00053 -0.00926 2.07079 A14 2.07951 -0.00224 -0.00860 -0.00029 -0.00888 2.07063 A15 2.12362 0.00454 0.01733 0.00081 0.01814 2.14176 A16 2.07986 -0.00228 -0.00869 -0.00055 -0.00924 2.07062 A17 2.07943 -0.00224 -0.00864 -0.00019 -0.00884 2.07059 A18 2.12390 0.00452 0.01734 0.00074 0.01808 2.14198 D1 -0.00001 0.00000 -0.00001 -0.00003 -0.00005 -0.00005 D2 3.14117 0.00000 0.00001 0.00014 0.00016 3.14133 D3 3.14144 0.00001 0.00003 0.00015 0.00018 -3.14156 D4 -0.00056 0.00001 0.00006 0.00033 0.00039 -0.00018 D5 0.00052 0.00000 -0.00001 -0.00016 -0.00017 0.00035 D6 -3.14156 0.00000 0.00001 0.00005 0.00006 -3.14150 D7 -3.14093 -0.00001 -0.00006 -0.00034 -0.00040 -3.14133 D8 0.00018 -0.00001 -0.00003 -0.00014 -0.00017 0.00001 D9 -0.00021 0.00001 0.00003 0.00018 0.00022 0.00001 D10 -3.14131 0.00000 0.00001 -0.00002 -0.00002 -3.14133 D11 -3.14155 0.00000 -0.00001 -0.00002 -0.00003 -3.14158 D12 0.00053 -0.00001 -0.00004 -0.00022 -0.00026 0.00027 D13 0.00062 -0.00001 -0.00005 -0.00033 -0.00038 0.00024 D14 3.14096 0.00000 0.00002 0.00021 0.00024 3.14120 D15 -3.14121 0.00000 -0.00001 -0.00013 -0.00014 -3.14135 D16 -0.00088 0.00001 0.00007 0.00041 0.00048 -0.00040 D17 -0.00010 0.00000 0.00000 0.00000 -0.00001 -0.00011 D18 -3.14128 0.00000 -0.00003 -0.00018 -0.00021 -3.14150 D19 3.14141 0.00000 0.00000 0.00003 0.00003 3.14144 D20 0.00023 0.00000 -0.00002 -0.00015 -0.00017 0.00005 D21 -0.00083 0.00001 0.00005 0.00035 0.00039 -0.00043 D22 -3.14116 0.00000 -0.00003 -0.00020 -0.00022 -3.14139 D23 3.14085 0.00001 0.00004 0.00031 0.00035 3.14120 D24 0.00051 -0.00001 -0.00003 -0.00023 -0.00027 0.00025 Item Value Threshold Converged? Maximum Force 0.025516 0.000450 NO RMS Force 0.008762 0.000300 NO Maximum Displacement 0.092176 0.001800 NO RMS Displacement 0.028495 0.001200 NO Predicted change in Energy=-5.938691D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.067373 -0.469609 0.000549 2 1 0 -0.545566 -0.274922 0.001243 3 1 0 0.883914 1.811624 0.000551 4 1 0 -0.545252 3.898332 -0.001383 5 1 0 -3.067264 4.092999 -0.002539 6 1 0 -4.159528 1.811949 -0.001132 7 5 0 -2.474141 3.066034 -0.001545 8 5 0 -0.302004 1.811646 -0.000045 9 5 0 -2.474451 0.557441 0.000060 10 7 0 -3.159136 1.811760 -0.000827 11 7 0 -1.045571 3.032081 -0.001124 12 7 0 -1.045744 0.591441 0.000282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529311 0.000000 3 H 4.562532 2.529247 0.000000 4 H 5.043808 4.173255 2.529203 0.000000 5 H 4.562609 5.043582 4.562509 2.529514 0.000000 6 H 2.529489 4.173220 5.043443 4.173246 2.529077 7 B 3.585066 3.857642 3.584701 2.100793 1.185940 8 B 3.584884 2.100736 1.185918 2.100816 3.584863 9 B 1.185913 2.100816 3.584911 3.857896 3.584913 10 N 2.283214 3.344398 4.043050 3.344573 2.283089 11 N 4.043454 3.344590 2.283074 1.000355 2.283155 12 N 2.283158 1.000382 2.283074 3.344551 4.043200 6 7 8 9 10 6 H 0.000000 7 B 2.100776 0.000000 8 B 3.857524 2.508320 0.000000 9 B 2.100780 2.508593 2.508497 0.000000 10 N 1.000392 1.429133 2.857132 1.429025 0.000000 11 N 3.344466 1.428974 1.429109 2.857541 2.440562 12 N 3.344443 2.857260 1.429003 1.429112 2.440412 11 12 11 N 0.000000 12 N 2.440641 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.587773 0.492939 0.000028 2 1 0 -1.573919 -1.824282 0.000132 3 1 0 0.866864 -2.487359 0.000334 4 1 0 2.366917 -0.451012 0.000099 5 1 0 1.720655 1.994553 -0.000226 6 1 0 -0.792804 2.275184 0.000071 7 5 0 0.946127 1.096466 -0.000037 8 5 0 0.476557 -1.367509 0.000071 9 5 0 -1.422796 0.271091 0.000009 10 7 0 -0.463718 1.330469 0.000095 11 7 0 1.384259 -0.263684 -0.000039 12 7 0 -0.920453 -1.066822 -0.000149 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2865586 5.2855256 2.6430210 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.1756013938 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.78D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jn1316\2ndyearlab\JN_Borazine_opf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.882498 -0.000001 0.000000 0.470317 Ang= -56.11 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364940. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684235570 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002246761 -0.003877125 0.000003763 2 1 0.004249369 -0.007364881 -0.000001099 3 1 0.004483222 -0.000005641 0.000000179 4 1 0.004250580 0.007383100 -0.000006527 5 1 -0.002228055 0.003877439 0.000001898 6 1 -0.008497260 -0.000009238 -0.000001369 7 5 0.001249012 -0.002196741 -0.000005438 8 5 -0.002452878 0.000044605 -0.000006000 9 5 0.001319033 0.002203268 -0.000006555 10 7 0.007863162 0.000032762 -0.000004207 11 7 -0.003918733 -0.006897392 0.000011055 12 7 -0.004070690 0.006809846 0.000014301 ------------------------------------------------------------------- Cartesian Forces: Max 0.008497260 RMS 0.003666524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008519241 RMS 0.002310222 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.39D-03 DEPred=-5.94D-03 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 8.4853D-01 5.4236D-01 Trust test= 9.07D-01 RLast= 1.81D-01 DXMaxT set to 5.42D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21830 0.22000 0.22000 0.29910 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42275 0.42291 Eigenvalues --- 0.43401 0.46084 0.46441 0.46462 0.46468 RFO step: Lambda=-6.79996607D-04 EMin= 2.28421959D-02 Quartic linear search produced a step of -0.07216. Iteration 1 RMS(Cart)= 0.00725002 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24105 0.00448 -0.00414 0.01987 0.01573 2.25678 R2 1.89045 0.00850 0.00545 0.01404 0.01950 1.90994 R3 2.24106 0.00448 -0.00413 0.01987 0.01574 2.25680 R4 1.89040 0.00852 0.00545 0.01409 0.01954 1.90994 R5 2.24110 0.00447 -0.00413 0.01984 0.01571 2.25681 R6 1.89047 0.00850 0.00545 0.01404 0.01948 1.90995 R7 2.70067 0.00128 -0.00154 0.00531 0.00377 2.70444 R8 2.70037 0.00132 -0.00154 0.00541 0.00386 2.70423 R9 2.70062 0.00127 -0.00152 0.00527 0.00376 2.70438 R10 2.70042 0.00134 -0.00156 0.00548 0.00392 2.70434 R11 2.70047 0.00128 -0.00155 0.00534 0.00379 2.70425 R12 2.70063 0.00124 -0.00153 0.00523 0.00370 2.70432 A1 2.11798 0.00016 -0.00066 0.00189 0.00123 2.11921 A2 2.11831 0.00015 -0.00066 0.00187 0.00121 2.11951 A3 2.04690 -0.00031 0.00132 -0.00376 -0.00243 2.04447 A4 2.11802 0.00018 -0.00065 0.00197 0.00131 2.11933 A5 2.11817 0.00019 -0.00064 0.00198 0.00134 2.11951 A6 2.04700 -0.00037 0.00129 -0.00395 -0.00266 2.04434 A7 2.11837 0.00015 -0.00066 0.00189 0.00122 2.11959 A8 2.11815 0.00015 -0.00066 0.00187 0.00121 2.11937 A9 2.04666 -0.00031 0.00133 -0.00376 -0.00244 2.04423 A10 2.07047 -0.00013 0.00066 -0.00175 -0.00109 2.06939 A11 2.07065 -0.00017 0.00067 -0.00197 -0.00129 2.06935 A12 2.14207 0.00030 -0.00133 0.00371 0.00238 2.14445 A13 2.07079 -0.00019 0.00067 -0.00206 -0.00139 2.06940 A14 2.07063 -0.00015 0.00064 -0.00180 -0.00116 2.06947 A15 2.14176 0.00034 -0.00131 0.00386 0.00255 2.14432 A16 2.07062 -0.00018 0.00067 -0.00200 -0.00133 2.06929 A17 2.07059 -0.00017 0.00064 -0.00190 -0.00126 2.06933 A18 2.14198 0.00035 -0.00130 0.00390 0.00259 2.14457 D1 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D2 3.14133 0.00000 -0.00001 0.00016 0.00015 3.14148 D3 -3.14156 0.00000 -0.00001 0.00001 -0.00001 -3.14157 D4 -0.00018 0.00000 -0.00003 0.00013 0.00010 -0.00008 D5 0.00035 0.00000 0.00001 -0.00021 -0.00019 0.00015 D6 -3.14150 0.00000 0.00000 -0.00006 -0.00006 -3.14156 D7 -3.14133 0.00000 0.00003 -0.00017 -0.00014 -3.14148 D8 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 D9 0.00001 0.00000 -0.00002 0.00004 0.00002 0.00003 D10 -3.14133 0.00000 0.00000 -0.00011 -0.00011 -3.14144 D11 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D12 0.00027 0.00000 0.00002 -0.00015 -0.00013 0.00013 D13 0.00024 0.00000 0.00003 -0.00018 -0.00015 0.00009 D14 3.14120 0.00000 -0.00002 0.00020 0.00018 3.14138 D15 -3.14135 0.00000 0.00001 -0.00014 -0.00013 -3.14148 D16 -0.00040 0.00000 -0.00003 0.00024 0.00020 -0.00020 D17 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00008 D18 -3.14150 0.00000 0.00002 -0.00008 -0.00007 -3.14157 D19 3.14144 0.00000 0.00000 0.00007 0.00007 3.14151 D20 0.00005 0.00000 0.00001 -0.00005 -0.00003 0.00002 D21 -0.00043 0.00001 -0.00003 0.00027 0.00024 -0.00019 D22 -3.14139 0.00000 0.00002 -0.00011 -0.00009 -3.14148 D23 3.14120 0.00000 -0.00003 0.00024 0.00021 3.14141 D24 0.00025 0.00000 0.00002 -0.00014 -0.00012 0.00012 Item Value Threshold Converged? Maximum Force 0.008519 0.000450 NO RMS Force 0.002310 0.000300 NO Maximum Displacement 0.021644 0.001800 NO RMS Displacement 0.007249 0.001200 NO Predicted change in Energy=-3.741451D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.073026 -0.479402 0.000568 2 1 0 -0.540033 -0.284620 0.001241 3 1 0 0.895368 1.811622 0.000476 4 1 0 -0.539708 3.908095 -0.001428 5 1 0 -3.072879 4.102798 -0.002458 6 1 0 -4.170811 1.811867 -0.001220 7 5 0 -2.475645 3.068608 -0.001541 8 5 0 -0.298879 1.811656 -0.000036 9 5 0 -2.475970 0.554873 0.000070 10 7 0 -3.160110 1.811773 -0.000894 11 7 0 -1.045074 3.032817 -0.001089 12 7 0 -1.045351 0.590689 0.000402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540472 0.000000 3 H 4.582242 2.540591 0.000000 4 H 5.066344 4.192716 2.540599 0.000000 5 H 4.582201 5.066039 4.582191 2.540642 0.000000 6 H 2.540678 4.192590 5.066179 4.192742 2.540438 7 B 3.597950 3.871787 3.597742 2.110116 1.194252 8 B 3.597894 2.110102 1.194246 2.110227 3.597834 9 B 1.194237 2.110118 3.597962 3.872107 3.597788 10 N 2.292829 3.355543 4.055478 3.355753 2.292686 11 N 4.055648 3.355661 2.292735 1.010696 2.292783 12 N 2.292720 1.010699 2.292829 3.355721 4.055340 6 7 8 9 10 6 H 0.000000 7 B 2.110210 0.000000 8 B 3.871932 2.513611 0.000000 9 B 2.110100 2.513736 2.513808 0.000000 10 N 1.010701 1.431128 2.861231 1.431029 0.000000 11 N 3.355734 1.431019 1.431098 2.861411 2.442198 12 N 3.355559 2.861089 1.431077 1.431067 2.441977 11 12 11 N 0.000000 12 N 2.442129 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.608415 -0.442079 0.000030 2 1 0 -0.843093 -2.268998 0.000057 3 1 0 1.686966 -2.037900 0.000183 4 1 0 2.386707 0.404437 0.000041 5 1 0 0.921288 2.479866 -0.000097 6 1 0 -1.543536 1.864667 0.000026 7 5 0 0.505519 1.360324 -0.000016 8 5 0 0.925424 -1.117966 0.000033 9 5 0 -1.430985 -0.242429 0.000005 10 7 0 -0.899087 1.086077 0.000044 11 7 0 1.390222 0.235550 -0.000021 12 7 0 -0.491094 -1.321576 -0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2660506 5.2651574 2.6328020 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.6874957650 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.85D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jn1316\2ndyearlab\JN_Borazine_opf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984190 0.000000 0.000000 -0.177115 Ang= -20.40 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364940. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684579894 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000212500 -0.000346683 0.000000466 2 1 -0.000446039 0.000767013 -0.000004622 3 1 0.000402830 -0.000007757 -0.000001761 4 1 -0.000436534 -0.000778180 -0.000001252 5 1 -0.000191904 0.000353316 0.000002042 6 1 0.000890259 0.000002802 0.000001364 7 5 0.000265406 -0.000581454 -0.000003280 8 5 -0.000766136 0.000040439 -0.000001156 9 5 0.000376851 0.000615632 -0.000002427 10 7 -0.000397484 -0.000017493 -0.000003667 11 7 0.000246077 0.000366872 0.000003806 12 7 0.000269174 -0.000414506 0.000010487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890259 RMS 0.000371982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000892190 RMS 0.000262989 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.44D-04 DEPred=-3.74D-04 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 4.50D-02 DXNew= 9.1214D-01 1.3507D-01 Trust test= 9.20D-01 RLast= 4.50D-02 DXMaxT set to 5.42D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21546 0.22000 0.22005 0.27675 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42284 0.42301 Eigenvalues --- 0.46329 0.46442 0.46462 0.46467 0.49081 RFO step: Lambda=-6.00253045D-06 EMin= 2.28421671D-02 Quartic linear search produced a step of -0.05484. Iteration 1 RMS(Cart)= 0.00071167 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25678 0.00041 -0.00086 0.00217 0.00130 2.25808 R2 1.90994 -0.00089 -0.00107 -0.00076 -0.00183 1.90812 R3 2.25680 0.00040 -0.00086 0.00216 0.00129 2.25809 R4 1.90994 -0.00089 -0.00107 -0.00077 -0.00184 1.90810 R5 2.25681 0.00040 -0.00086 0.00215 0.00129 2.25810 R6 1.90995 -0.00089 -0.00107 -0.00077 -0.00184 1.90811 R7 2.70444 -0.00038 -0.00021 -0.00056 -0.00077 2.70367 R8 2.70423 -0.00035 -0.00021 -0.00049 -0.00070 2.70353 R9 2.70438 -0.00039 -0.00021 -0.00058 -0.00079 2.70359 R10 2.70434 -0.00038 -0.00021 -0.00056 -0.00077 2.70357 R11 2.70425 -0.00036 -0.00021 -0.00053 -0.00074 2.70352 R12 2.70432 -0.00038 -0.00020 -0.00057 -0.00078 2.70355 A1 2.11921 0.00006 -0.00007 0.00034 0.00027 2.11948 A2 2.11951 0.00003 -0.00007 0.00015 0.00008 2.11959 A3 2.04447 -0.00009 0.00013 -0.00049 -0.00035 2.04411 A4 2.11933 0.00002 -0.00007 0.00016 0.00009 2.11942 A5 2.11951 -0.00001 -0.00007 0.00000 -0.00007 2.11944 A6 2.04434 -0.00001 0.00015 -0.00016 -0.00001 2.04433 A7 2.11959 0.00000 -0.00007 0.00003 -0.00004 2.11955 A8 2.11937 0.00003 -0.00007 0.00023 0.00016 2.11953 A9 2.04423 -0.00004 0.00013 -0.00026 -0.00012 2.04411 A10 2.06939 -0.00004 0.00006 -0.00025 -0.00019 2.06920 A11 2.06935 -0.00003 0.00007 -0.00019 -0.00012 2.06923 A12 2.14445 0.00008 -0.00013 0.00044 0.00031 2.14475 A13 2.06940 -0.00001 0.00008 -0.00009 -0.00002 2.06938 A14 2.06947 -0.00004 0.00006 -0.00024 -0.00018 2.06928 A15 2.14432 0.00005 -0.00014 0.00034 0.00020 2.14452 A16 2.06929 0.00000 0.00007 -0.00003 0.00004 2.06933 A17 2.06933 -0.00001 0.00007 -0.00010 -0.00003 2.06930 A18 2.14457 0.00001 -0.00014 0.00013 -0.00002 2.14455 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D2 3.14148 0.00000 -0.00001 0.00006 0.00006 3.14153 D3 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D4 -0.00008 0.00000 -0.00001 0.00003 0.00002 -0.00006 D5 0.00015 0.00000 0.00001 -0.00009 -0.00008 0.00008 D6 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D7 -3.14148 0.00000 0.00001 -0.00005 -0.00004 -3.14152 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D9 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D10 -3.14144 0.00000 0.00001 -0.00008 -0.00007 -3.14151 D11 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D12 0.00013 0.00000 0.00001 -0.00005 -0.00005 0.00009 D13 0.00009 0.00000 0.00001 -0.00004 -0.00003 0.00006 D14 3.14138 0.00000 -0.00001 0.00010 0.00009 3.14147 D15 -3.14148 0.00000 0.00001 -0.00006 -0.00006 -3.14154 D16 -0.00020 0.00000 -0.00001 0.00008 0.00006 -0.00013 D17 -0.00008 0.00000 0.00000 0.00004 0.00003 -0.00004 D18 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D19 3.14151 0.00000 0.00000 0.00004 0.00004 3.14154 D20 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 D21 -0.00019 0.00000 -0.00001 0.00010 0.00008 -0.00011 D22 -3.14148 0.00000 0.00000 -0.00004 -0.00004 -3.14151 D23 3.14141 0.00000 -0.00001 0.00009 0.00008 3.14149 D24 0.00012 0.00000 0.00001 -0.00005 -0.00004 0.00008 Item Value Threshold Converged? Maximum Force 0.000892 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.002870 0.001800 NO RMS Displacement 0.000712 0.001200 YES Predicted change in Energy=-4.107734D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.073250 -0.479644 0.000564 2 1 0 -0.540670 -0.283456 0.001238 3 1 0 0.895615 1.811607 0.000436 4 1 0 -0.540390 3.906798 -0.001437 5 1 0 -3.073084 4.103214 -0.002433 6 1 0 -4.169292 1.811834 -0.001241 7 5 0 -2.475567 3.068399 -0.001548 8 5 0 -0.299316 1.811667 -0.000022 9 5 0 -2.475719 0.555154 0.000074 10 7 0 -3.159563 1.811771 -0.000918 11 7 0 -1.045371 3.032424 -0.001074 12 7 0 -1.045511 0.591011 0.000449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540167 0.000000 3 H 4.582763 2.540119 0.000000 4 H 5.065200 4.190255 2.540067 0.000000 5 H 4.582858 5.065176 4.582798 2.540299 0.000000 6 H 2.540114 4.190125 5.064907 4.190204 2.540098 7 B 3.598032 3.870241 3.597833 2.108987 1.194935 8 B 3.597890 2.108979 1.194931 2.108956 3.597914 9 B 1.194927 2.108953 3.597855 3.870274 3.597996 10 N 2.293040 3.353891 4.055178 3.353984 2.293075 11 N 4.055479 3.354070 2.292994 1.009721 2.293079 12 N 2.293038 1.009731 2.292995 3.354042 4.055445 6 7 8 9 10 6 H 0.000000 7 B 2.108948 0.000000 8 B 3.869976 2.513055 0.000000 9 B 2.108895 2.513245 2.513076 0.000000 10 N 1.009729 1.430722 2.860248 1.430640 0.000000 11 N 3.353912 1.430649 1.430681 2.860552 2.441271 12 N 3.353866 2.860510 1.430667 1.430657 2.441203 11 12 11 N 0.000000 12 N 2.441414 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.424817 1.058875 0.000021 2 1 0 -1.946993 -1.435946 0.000025 3 1 0 0.295380 -2.629246 0.000109 4 1 0 2.217075 -0.968213 0.000023 5 1 0 2.129385 1.570571 -0.000053 6 1 0 -0.270094 2.403996 0.000021 7 5 0 1.167781 0.861214 -0.000015 8 5 0 0.161978 -1.441785 0.000026 9 5 0 -1.329756 0.580659 0.000004 10 7 0 -0.157380 1.400577 0.000028 11 7 0 1.291770 -0.564051 -0.000013 12 7 0 -1.134383 -0.836595 -0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688820 5.2680007 2.6342207 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7435855859 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jn1316\2ndyearlab\JN_Borazine_opf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.958305 0.000000 0.000000 0.285746 Ang= 33.21 deg. Keep R1 ints in memory in canonical form, NReq=27364940. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -242.684587394 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000048460 -0.000078835 0.000000172 2 1 -0.000007478 0.000025408 -0.000002105 3 1 0.000093333 -0.000004987 -0.000000554 4 1 -0.000020405 -0.000014277 -0.000000871 5 1 -0.000044033 0.000075485 0.000000609 6 1 0.000017005 0.000005181 0.000000561 7 5 0.000149054 -0.000211811 -0.000000135 8 5 -0.000169873 0.000011383 -0.000002432 9 5 0.000095401 0.000141259 -0.000001416 10 7 -0.000027996 0.000060941 -0.000002590 11 7 -0.000012652 0.000006631 0.000002300 12 7 -0.000023897 -0.000016378 0.000006462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211811 RMS 0.000066103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093333 RMS 0.000033400 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.50D-06 DEPred=-4.11D-06 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-03 DXNew= 9.1214D-01 1.3121D-02 Trust test= 1.83D+00 RLast= 4.37D-03 DXMaxT set to 5.42D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02288 0.02289 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16022 Eigenvalues --- 0.21808 0.21999 0.22143 0.25879 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.41924 0.42285 Eigenvalues --- 0.43985 0.46443 0.46465 0.46469 0.49443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.10070579D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09063 -0.09063 Iteration 1 RMS(Cart)= 0.00009553 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25808 0.00009 0.00012 0.00024 0.00036 2.25845 R2 1.90812 -0.00003 -0.00017 0.00007 -0.00009 1.90802 R3 2.25809 0.00009 0.00012 0.00025 0.00036 2.25846 R4 1.90810 -0.00002 -0.00017 0.00009 -0.00008 1.90802 R5 2.25810 0.00009 0.00012 0.00023 0.00034 2.25844 R6 1.90811 -0.00002 -0.00017 0.00010 -0.00006 1.90805 R7 2.70367 -0.00009 -0.00007 -0.00014 -0.00021 2.70346 R8 2.70353 -0.00009 -0.00006 -0.00016 -0.00023 2.70331 R9 2.70359 -0.00006 -0.00007 -0.00009 -0.00016 2.70344 R10 2.70357 -0.00004 -0.00007 -0.00002 -0.00009 2.70348 R11 2.70352 -0.00003 -0.00007 -0.00002 -0.00008 2.70343 R12 2.70355 -0.00005 -0.00007 -0.00004 -0.00011 2.70344 A1 2.11948 -0.00003 0.00002 -0.00019 -0.00016 2.11932 A2 2.11959 -0.00002 0.00001 -0.00009 -0.00008 2.11951 A3 2.04411 0.00006 -0.00003 0.00028 0.00024 2.04436 A4 2.11942 0.00000 0.00001 -0.00002 -0.00002 2.11940 A5 2.11944 0.00000 -0.00001 -0.00001 -0.00002 2.11942 A6 2.04433 0.00001 0.00000 0.00003 0.00003 2.04436 A7 2.11955 0.00000 0.00000 0.00000 -0.00001 2.11954 A8 2.11953 -0.00001 0.00001 -0.00006 -0.00004 2.11948 A9 2.04411 0.00001 -0.00001 0.00006 0.00005 2.04416 A10 2.06920 0.00002 -0.00002 0.00010 0.00009 2.06928 A11 2.06923 0.00002 -0.00001 0.00010 0.00009 2.06933 A12 2.14475 -0.00004 0.00003 -0.00021 -0.00018 2.14457 A13 2.06938 0.00000 0.00000 -0.00003 -0.00003 2.06935 A14 2.06928 0.00003 -0.00002 0.00018 0.00016 2.06945 A15 2.14452 -0.00002 0.00002 -0.00015 -0.00013 2.14439 A16 2.06933 -0.00001 0.00000 -0.00006 -0.00006 2.06927 A17 2.06930 0.00002 0.00000 0.00008 0.00008 2.06938 A18 2.14455 -0.00001 0.00000 -0.00002 -0.00002 2.14453 D1 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 D2 3.14153 0.00000 0.00001 0.00003 0.00003 3.14157 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 -0.00006 0.00000 0.00000 0.00003 0.00004 -0.00002 D5 0.00008 0.00000 -0.00001 -0.00003 -0.00004 0.00004 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D10 -3.14151 0.00000 -0.00001 -0.00003 -0.00003 -3.14155 D11 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D12 0.00009 0.00000 0.00000 -0.00004 -0.00005 0.00004 D13 0.00006 0.00000 0.00000 -0.00003 -0.00004 0.00002 D14 3.14147 0.00000 0.00001 0.00005 0.00006 3.14153 D15 -3.14154 0.00000 -0.00001 -0.00002 -0.00003 -3.14157 D16 -0.00013 0.00000 0.00001 0.00006 0.00007 -0.00006 D17 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D18 -3.14157 0.00000 0.00000 -0.00001 -0.00002 -3.14159 D19 3.14154 0.00000 0.00000 0.00002 0.00002 3.14157 D20 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D21 -0.00011 0.00000 0.00001 0.00005 0.00006 -0.00005 D22 -3.14151 0.00000 0.00000 -0.00004 -0.00004 -3.14155 D23 3.14149 0.00000 0.00001 0.00005 0.00005 3.14154 D24 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000338 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.027047D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.1949 -DE/DX = 0.0001 ! ! R2 R(2,12) 1.0097 -DE/DX = 0.0 ! ! R3 R(3,8) 1.1949 -DE/DX = 0.0001 ! ! R4 R(4,11) 1.0097 -DE/DX = 0.0 ! ! R5 R(5,7) 1.1949 -DE/DX = 0.0001 ! ! R6 R(6,10) 1.0097 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4307 -DE/DX = -0.0001 ! ! R8 R(7,11) 1.4306 -DE/DX = -0.0001 ! ! R9 R(8,11) 1.4307 -DE/DX = -0.0001 ! ! R10 R(8,12) 1.4307 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4306 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4307 -DE/DX = 0.0 ! ! A1 A(5,7,10) 121.4373 -DE/DX = 0.0 ! ! A2 A(5,7,11) 121.4436 -DE/DX = 0.0 ! ! A3 A(10,7,11) 117.119 -DE/DX = 0.0001 ! ! A4 A(3,8,11) 121.4337 -DE/DX = 0.0 ! ! A5 A(3,8,12) 121.4348 -DE/DX = 0.0 ! ! A6 A(11,8,12) 117.1315 -DE/DX = 0.0 ! ! A7 A(1,9,10) 121.4414 -DE/DX = 0.0 ! ! A8 A(1,9,12) 121.4399 -DE/DX = 0.0 ! ! A9 A(10,9,12) 117.1187 -DE/DX = 0.0 ! ! A10 A(6,10,7) 118.5564 -DE/DX = 0.0 ! ! A11 A(6,10,9) 118.5584 -DE/DX = 0.0 ! ! A12 A(7,10,9) 122.8853 -DE/DX = 0.0 ! ! A13 A(4,11,7) 118.567 -DE/DX = 0.0 ! ! A14 A(4,11,8) 118.5613 -DE/DX = 0.0 ! ! A15 A(7,11,8) 122.8717 -DE/DX = 0.0 ! ! A16 A(2,12,8) 118.5639 -DE/DX = 0.0 ! ! A17 A(2,12,9) 118.5623 -DE/DX = 0.0 ! ! A18 A(8,12,9) 122.8739 -DE/DX = 0.0 ! ! D1 D(5,7,10,6) 0.0003 -DE/DX = 0.0 ! ! D2 D(5,7,10,9) 179.9967 -DE/DX = 0.0 ! ! D3 D(11,7,10,6) -179.9996 -DE/DX = 0.0 ! ! D4 D(11,7,10,9) -0.0033 -DE/DX = 0.0 ! ! D5 D(5,7,11,4) 0.0043 -DE/DX = 0.0 ! ! D6 D(5,7,11,8) -179.9997 -DE/DX = 0.0 ! ! D7 D(10,7,11,4) -179.9957 -DE/DX = 0.0 ! ! D8 D(10,7,11,8) 0.0002 -DE/DX = 0.0 ! ! D9 D(3,8,11,4) 0.0005 -DE/DX = 0.0 ! ! D10 D(3,8,11,7) -179.9954 -DE/DX = 0.0 ! ! D11 D(12,8,11,4) -179.9991 -DE/DX = 0.0 ! ! D12 D(12,8,11,7) 0.005 -DE/DX = 0.0 ! ! D13 D(3,8,12,2) 0.0034 -DE/DX = 0.0 ! ! D14 D(3,8,12,9) 179.9928 -DE/DX = 0.0 ! ! D15 D(11,8,12,2) -179.997 -DE/DX = 0.0 ! ! D16 D(11,8,12,9) -0.0076 -DE/DX = 0.0 ! ! D17 D(1,9,10,6) -0.0025 -DE/DX = 0.0 ! ! D18 D(1,9,10,7) -179.9989 -DE/DX = 0.0 ! ! D19 D(12,9,10,6) 179.9973 -DE/DX = 0.0 ! ! D20 D(12,9,10,7) 0.0009 -DE/DX = 0.0 ! ! D21 D(1,9,12,2) -0.0061 -DE/DX = 0.0 ! ! D22 D(1,9,12,8) -179.9955 -DE/DX = 0.0 ! ! D23 D(10,9,12,2) 179.9942 -DE/DX = 0.0 ! ! D24 D(10,9,12,8) 0.0048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.073250 -0.479644 0.000564 2 1 0 -0.540670 -0.283456 0.001238 3 1 0 0.895615 1.811607 0.000436 4 1 0 -0.540390 3.906798 -0.001437 5 1 0 -3.073084 4.103214 -0.002433 6 1 0 -4.169292 1.811834 -0.001241 7 5 0 -2.475567 3.068399 -0.001548 8 5 0 -0.299316 1.811667 -0.000022 9 5 0 -2.475719 0.555154 0.000074 10 7 0 -3.159563 1.811771 -0.000918 11 7 0 -1.045371 3.032424 -0.001074 12 7 0 -1.045511 0.591011 0.000449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540167 0.000000 3 H 4.582763 2.540119 0.000000 4 H 5.065200 4.190255 2.540067 0.000000 5 H 4.582858 5.065176 4.582798 2.540299 0.000000 6 H 2.540114 4.190125 5.064907 4.190204 2.540098 7 B 3.598032 3.870241 3.597833 2.108987 1.194935 8 B 3.597890 2.108979 1.194931 2.108956 3.597914 9 B 1.194927 2.108953 3.597855 3.870274 3.597996 10 N 2.293040 3.353891 4.055178 3.353984 2.293075 11 N 4.055479 3.354070 2.292994 1.009721 2.293079 12 N 2.293038 1.009731 2.292995 3.354042 4.055445 6 7 8 9 10 6 H 0.000000 7 B 2.108948 0.000000 8 B 3.869976 2.513055 0.000000 9 B 2.108895 2.513245 2.513076 0.000000 10 N 1.009729 1.430722 2.860248 1.430640 0.000000 11 N 3.353912 1.430649 1.430681 2.860552 2.441271 12 N 3.353866 2.860510 1.430667 1.430657 2.441203 11 12 11 N 0.000000 12 N 2.441414 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.424817 1.058875 0.000021 2 1 0 -1.946993 -1.435946 0.000025 3 1 0 0.295380 -2.629246 0.000109 4 1 0 2.217075 -0.968213 0.000023 5 1 0 2.129385 1.570571 -0.000053 6 1 0 -0.270094 2.403996 0.000021 7 5 0 1.167781 0.861214 -0.000015 8 5 0 0.161978 -1.441785 0.000026 9 5 0 -1.329756 0.580659 0.000004 10 7 0 -0.157380 1.400577 0.000028 11 7 0 1.291770 -0.564051 -0.000013 12 7 0 -1.134383 -0.836595 -0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688820 5.2680007 2.6342207 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74678 -0.88852 -0.83513 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43401 -0.43399 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36129 -0.31996 -0.31993 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16903 0.19643 0.19644 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28705 0.34560 0.34564 Alpha virt. eigenvalues -- 0.42107 0.45497 0.45498 0.47911 0.47914 Alpha virt. eigenvalues -- 0.50085 0.55302 0.55305 0.63676 0.67010 Alpha virt. eigenvalues -- 0.76387 0.76397 0.79017 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83803 0.87429 0.88028 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88912 1.02090 1.07218 1.07221 1.09347 Alpha virt. eigenvalues -- 1.11082 1.12903 1.20956 1.20960 1.24710 Alpha virt. eigenvalues -- 1.24713 1.30853 1.30856 1.31030 1.42167 Alpha virt. eigenvalues -- 1.42175 1.49852 1.66269 1.74471 1.74473 Alpha virt. eigenvalues -- 1.80263 1.80269 1.84793 1.84798 1.91398 Alpha virt. eigenvalues -- 1.93276 1.93280 1.98903 2.14869 2.14874 Alpha virt. eigenvalues -- 2.29922 2.32516 2.33072 2.33072 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35658 2.37692 2.37694 2.44113 Alpha virt. eigenvalues -- 2.47245 2.49613 2.49619 2.59836 2.59838 Alpha virt. eigenvalues -- 2.71119 2.71121 2.73527 2.90052 2.90055 Alpha virt. eigenvalues -- 2.90130 3.11329 3.14821 3.14823 3.15239 Alpha virt. eigenvalues -- 3.44217 3.44221 3.56572 3.62911 3.62913 Alpha virt. eigenvalues -- 4.02028 4.16614 4.16622 4.31300 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 1 1 H 1S 0.00000 0.00001 0.00001 -0.00033 -0.00027 2 2S 0.00001 0.00004 0.00004 0.00363 0.00177 3 3PX 0.00000 -0.00002 -0.00001 -0.00005 -0.00004 4 3PY 0.00001 0.00001 0.00000 0.00006 -0.00007 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00017 0.00013 0.00006 -0.00021 -0.00008 7 2S -0.00032 -0.00028 -0.00016 -0.00002 0.00047 8 3PX -0.00007 -0.00003 0.00000 0.00010 0.00038 9 3PY -0.00005 -0.00003 0.00000 0.00002 -0.00002 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.00000 0.00001 -0.00041 -0.00072 12 2S 0.00001 0.00003 0.00005 0.00358 0.00150 13 3PX 0.00001 0.00001 0.00000 0.00005 -0.00006 14 3PY -0.00001 0.00000 -0.00002 -0.00004 0.00012 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00001 -0.00005 0.00022 -0.00018 -0.00010 17 2S 0.00000 0.00005 -0.00045 0.00037 0.00010 18 3PX 0.00000 -0.00005 0.00008 -0.00017 -0.00029 19 3PY 0.00001 0.00002 -0.00004 0.00032 -0.00042 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00001 0.00001 -0.00083 0.00021 22 2S 0.00000 0.00003 0.00005 0.00333 0.00205 23 3PX -0.00001 0.00001 0.00001 -0.00005 0.00013 24 3PY 0.00000 0.00000 0.00002 -0.00005 0.00005 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00012 0.00018 0.00006 -0.00019 -0.00012 27 2S 0.00021 -0.00036 -0.00017 0.00031 -0.00025 28 3PX 0.00001 0.00000 0.00000 0.00029 -0.00027 29 3PY -0.00007 0.00007 0.00000 -0.00022 0.00005 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00001 0.00001 0.90492 -0.39185 32 2S -0.00009 0.00010 0.00021 0.05163 -0.02226 33 2PX 0.00021 -0.00032 -0.00008 -0.00167 0.00028 34 2PY -0.00008 0.00022 -0.00037 -0.00122 0.00026 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00038 -0.00021 -0.00058 -0.00892 0.00570 37 3PX -0.00019 0.00017 -0.00002 -0.00273 -0.00409 38 3PY 0.00004 -0.00022 0.00022 -0.00192 -0.00251 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00014 0.00020 0.00003 -0.00780 0.00375 41 4YY -0.00003 -0.00006 0.00029 -0.00772 0.00382 42 4ZZ 0.00004 -0.00002 -0.00006 -0.00931 0.00407 43 4XY 0.00008 -0.00010 -0.00007 -0.00002 0.00052 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 8 B 1S 0.00000 0.00000 0.00001 0.33695 0.87423 47 2S 0.00012 0.00007 0.00021 0.01930 0.04983 48 2PX -0.00031 -0.00030 0.00023 -0.00018 -0.00014 49 2PY 0.00013 0.00005 0.00031 0.00110 0.00174 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00044 -0.00007 -0.00057 -0.00209 -0.00952 52 3PX 0.00023 0.00021 -0.00018 -0.00105 0.00041 53 3PY -0.00011 0.00006 -0.00013 0.00532 0.00021 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00019 0.00008 0.00023 -0.00290 -0.00744 56 4YY 0.00002 -0.00001 0.00009 -0.00231 -0.00797 57 4ZZ -0.00004 -0.00001 -0.00006 -0.00344 -0.00902 58 4XY -0.00012 -0.00013 0.00014 0.00014 -0.00014 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 9 B 1S 0.00000 0.00001 0.00001 0.23100 0.26034 62 2S 0.00004 0.00022 0.00010 0.01326 0.01488 63 2PX -0.00014 0.00031 0.00012 0.00084 0.00069 64 2PY -0.00046 -0.00005 -0.00004 -0.00041 -0.00020 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00012 -0.00070 -0.00013 -0.00081 -0.00214 67 3PX 0.00012 -0.00018 0.00003 0.00516 0.00254 68 3PY 0.00034 0.00001 -0.00002 -0.00267 -0.00019 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00013 0.00013 0.00004 -0.00131 -0.00233 71 4YY 0.00019 0.00023 0.00008 -0.00197 -0.00194 72 4ZZ -0.00001 -0.00007 -0.00002 -0.00235 -0.00267 73 4XY -0.00014 0.00012 0.00003 -0.00015 -0.00034 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.58098 0.77618 0.21271 -0.00012 0.00019 77 2S -0.02035 0.02726 0.00753 0.00081 0.00054 78 2PX 0.00003 -0.00004 -0.00001 0.00017 -0.00012 79 2PY -0.00027 0.00035 0.00008 -0.00033 -0.00008 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00265 0.00344 0.00085 -0.00711 -0.00462 82 3PX 0.00000 0.00002 -0.00003 -0.00200 0.00130 83 3PY 0.00010 0.00000 0.00011 0.00417 0.00167 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00505 -0.00676 -0.00188 0.00034 0.00033 86 4YY 0.00487 -0.00658 -0.00186 -0.00007 0.00042 87 4ZZ 0.00497 -0.00661 -0.00178 0.00058 0.00025 88 4XY 0.00000 -0.00004 0.00001 -0.00012 0.00015 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.03550 -0.28680 0.94959 -0.00015 -0.00003 92 2S -0.00123 -0.01000 0.03335 0.00079 0.00042 93 2PX -0.00002 -0.00013 0.00039 -0.00029 -0.00024 94 2PY 0.00001 0.00006 -0.00017 0.00024 -0.00016 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00018 -0.00139 0.00420 -0.00696 -0.00372 97 3PX 0.00003 0.00014 0.00001 0.00358 0.00308 98 3PY 0.00001 -0.00006 -0.00001 -0.00297 0.00178 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00027 0.00238 -0.00809 -0.00013 0.00026 101 4YY 0.00032 0.00245 -0.00825 0.00031 -0.00004 102 4ZZ 0.00031 0.00248 -0.00808 0.00058 0.00029 103 4XY -0.00001 0.00006 -0.00010 0.00007 0.00028 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.80401 0.54820 0.19564 0.00008 -0.00025 107 2S 0.02819 0.01927 0.00693 0.00091 0.00030 108 2PX -0.00030 -0.00020 -0.00006 0.00022 0.00028 109 2PY -0.00022 -0.00015 -0.00004 0.00014 0.00006 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00363 0.00240 0.00078 -0.00794 -0.00277 112 3PX 0.00007 -0.00002 -0.00010 -0.00321 -0.00303 113 3PY 0.00006 -0.00004 -0.00006 -0.00207 -0.00051 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00686 -0.00469 -0.00173 0.00038 -0.00010 116 4YY -0.00691 -0.00476 -0.00171 0.00039 -0.00025 117 4ZZ -0.00687 -0.00466 -0.00164 0.00054 0.00033 118 4XY 0.00013 0.00006 0.00001 -0.00011 -0.00023 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.74678 -0.88852 -0.83513 -0.83512 -0.55132 1 1 H 1S -0.00074 0.01313 -0.01281 0.00476 0.01442 2 2S 0.00082 -0.00100 0.00188 -0.00070 0.00445 3 3PX 0.00015 0.00165 -0.00159 0.00131 0.00201 4 3PY -0.00005 -0.00072 0.00134 0.00116 -0.00088 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00005 0.07131 -0.10399 -0.08604 0.15888 7 2S 0.00023 0.00672 -0.02165 -0.01791 0.08545 8 3PX -0.00018 0.00760 -0.01066 -0.00885 0.00671 9 3PY 0.00049 0.00560 -0.00789 -0.00650 0.00495 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00019 0.01313 0.00228 -0.01348 0.01441 12 2S 0.00138 -0.00100 -0.00034 0.00198 0.00446 13 3PX -0.00006 -0.00020 0.00162 0.00052 -0.00024 14 3PY -0.00011 0.00179 0.00054 -0.00205 0.00218 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00009 0.07131 0.12651 -0.04705 0.15888 17 2S -0.00036 0.00672 0.02634 -0.00980 0.08546 18 3PX 0.00018 -0.00865 -0.01478 0.00551 -0.00765 19 3PY 0.00002 0.00378 0.00647 -0.00237 0.00334 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00003 0.01312 0.01053 0.00871 0.01442 22 2S 0.00128 -0.00102 -0.00157 -0.00128 0.00449 23 3PX 0.00000 -0.00145 -0.00067 -0.00187 -0.00177 24 3PY 0.00010 -0.00107 -0.00184 0.00025 -0.00130 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00005 0.07132 -0.02251 0.13308 0.15886 27 2S 0.00035 0.00672 -0.00469 0.02771 0.08544 28 3PX -0.00039 0.00105 -0.00029 0.00190 0.00093 29 3PY -0.00026 -0.00938 0.00286 -0.01687 -0.00829 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.11499 -0.06918 -0.04142 -0.03426 0.03779 32 2S -0.00651 0.09786 0.06224 0.05147 -0.06508 33 2PX 0.00007 -0.05333 0.02442 -0.08307 0.09003 34 2PY -0.00007 -0.03934 -0.08819 0.06708 0.06643 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00203 0.01726 0.00091 0.00077 -0.04671 37 3PX -0.00160 0.01065 0.00777 0.01496 0.02155 38 3PY -0.00222 0.00786 0.01453 0.00040 0.01590 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00158 0.00715 -0.01030 0.01792 -0.00736 41 4YY 0.00081 0.01019 0.01869 -0.01097 0.00051 42 4ZZ 0.00120 -0.00994 -0.00533 -0.00441 0.00478 43 4XY 0.00011 -0.00567 -0.00101 -0.01026 -0.01470 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 8 B 1S -0.32838 -0.06918 -0.00897 0.05300 0.03782 47 2S -0.01866 0.09786 0.01347 -0.07963 -0.06511 48 2PX 0.00012 -0.00740 0.13058 0.02690 0.01249 49 2PY -0.00036 0.06585 0.02179 -0.03907 -0.11120 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 51 3S 0.00460 0.01729 0.00020 -0.00118 -0.04679 52 3PX 0.00031 0.00147 -0.01053 -0.00396 0.00299 53 3PY 0.00345 -0.01311 -0.00442 0.01867 -0.02668 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00289 0.01369 -0.00267 -0.01254 0.00957 56 4YY 0.00338 0.00366 0.00449 0.00180 -0.01642 57 4ZZ 0.00341 -0.00994 -0.00115 0.00682 0.00479 58 4XY -0.00040 0.00132 0.02395 0.00233 0.00341 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 9 B 1S 0.92979 -0.06919 0.05038 -0.01874 0.03780 62 2S 0.05298 0.09786 -0.07570 0.02815 -0.06506 63 2PX 0.00159 0.06074 -0.01775 0.06385 -0.10254 64 2PY -0.00071 -0.02652 0.05874 0.10925 0.04479 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.01053 0.01729 -0.00113 0.00042 -0.04678 67 3PX -0.00115 -0.01209 0.01499 -0.01032 -0.02463 68 3PY 0.00035 0.00528 -0.01077 -0.00685 0.01075 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00848 0.00518 0.00457 0.01498 -0.01248 71 4YY -0.00810 0.01217 -0.01478 -0.01119 0.00563 72 4ZZ -0.00960 -0.00994 0.00648 -0.00241 0.00479 73 4XY 0.00033 0.00435 0.00056 0.01764 0.01129 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.00019 -0.11422 0.02854 -0.16868 -0.01436 77 2S 0.00019 0.23216 -0.05854 0.34604 0.02939 78 2PX -0.00018 0.00181 0.01871 -0.00076 -0.02952 79 2PY -0.00020 -0.01621 -0.00369 0.03419 0.26289 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00171 0.23347 -0.05930 0.35062 0.06446 82 3PX 0.00214 0.00089 0.01453 0.00107 -0.01161 83 3PY 0.00212 -0.00788 -0.00043 0.01229 0.10326 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00008 -0.00063 0.00125 -0.00313 -0.00515 86 4YY -0.00022 -0.00034 0.00014 -0.00506 0.00385 87 4ZZ 0.00022 -0.00792 0.00197 -0.01165 -0.00295 88 4XY 0.00028 -0.00004 -0.00358 -0.00038 -0.00118 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00025 -0.11422 -0.16036 0.05963 -0.01436 92 2S 0.00042 0.23214 0.32896 -0.12232 0.02938 93 2PX 0.00003 -0.01495 0.03222 -0.00412 0.24247 94 2PY 0.00003 0.00653 -0.00707 0.02064 -0.10589 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00354 0.23345 0.33334 -0.12395 0.06448 97 3PX 0.00040 -0.00726 0.01256 0.00156 0.09521 98 3PY -0.00070 0.00317 0.00006 0.01424 -0.04158 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00041 -0.00038 -0.00527 -0.00054 0.00248 101 4YY 0.00039 -0.00059 -0.00252 0.00343 -0.00379 102 4ZZ 0.00014 -0.00792 -0.01107 0.00412 -0.00295 103 4XY -0.00009 -0.00013 -0.00018 -0.00261 -0.00391 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.00012 -0.11422 0.13181 0.10906 -0.01436 107 2S 0.00022 0.23216 -0.27041 -0.22373 0.02939 108 2PX -0.00002 0.01313 0.02838 0.00929 -0.21294 109 2PY 0.00028 0.00969 0.00633 0.02449 -0.15704 110 2PZ 0.00000 0.00001 -0.00001 -0.00001 0.00001 111 3S -0.00202 0.23345 -0.27397 -0.22669 0.06451 112 3PX 0.00035 0.00638 0.01313 -0.00038 -0.08362 113 3PY -0.00328 0.00470 -0.00187 0.01369 -0.06166 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00034 -0.00044 0.00535 0.00047 0.00071 116 4YY 0.00023 -0.00053 0.00106 0.00483 -0.00201 117 4ZZ 0.00020 -0.00792 0.00910 0.00753 -0.00295 118 4XY -0.00001 0.00017 0.00005 0.00146 0.00509 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.52455 -0.52454 -0.43401 -0.43399 -0.43198 1 1 H 1S -0.09284 -0.04608 -0.08105 0.03309 -0.00017 2 2S -0.03208 -0.01592 -0.05762 0.02353 -0.00012 3 3PX -0.00623 -0.00281 -0.00417 0.00084 -0.00051 4 3PY 0.00241 0.00185 0.00100 -0.00238 -0.00115 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.07893 -0.05243 -0.16472 -0.12783 -0.00046 7 2S 0.04255 -0.02827 -0.12494 -0.09696 -0.00035 8 3PX 0.00676 0.00199 -0.00226 -0.00477 -0.00669 9 3PY -0.00127 -0.00794 -0.00474 0.00040 0.00905 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00652 0.10346 0.01187 -0.08668 -0.00002 12 2S 0.00224 0.03575 0.00845 -0.06165 -0.00001 13 3PX -0.00069 -0.00079 -0.00203 0.00023 0.00124 14 3PY 0.00039 0.00740 0.00039 -0.00451 0.00014 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.08490 -0.04210 0.19305 -0.07875 0.00041 17 2S -0.04577 -0.02269 0.14643 -0.05974 0.00031 18 3PX 0.00624 -0.00097 -0.00436 0.00351 -0.00451 19 3PY 0.00169 -0.00847 0.00358 0.00251 -0.01031 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.08633 -0.05737 0.06916 0.05366 0.00019 22 2S 0.02980 -0.01981 0.04920 0.03816 0.00014 23 3PX -0.00521 0.00300 -0.00362 -0.00131 -0.00075 24 3PY -0.00340 0.00288 -0.00116 -0.00293 0.00100 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00598 0.09456 -0.02832 0.20657 0.00005 27 2S 0.00323 0.05099 -0.02148 0.15669 0.00004 28 3PX 0.00906 0.00006 0.00382 0.00118 0.01120 29 3PY 0.00066 -0.00564 0.00123 -0.00571 0.00126 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.12646 0.08404 -0.01033 -0.00800 -0.00002 32 2S 0.21340 -0.14182 0.01531 0.01187 0.00003 33 2PX -0.04929 -0.03569 0.03061 0.15822 -0.14966 34 2PY 0.02967 0.07306 0.15837 -0.05941 0.20344 35 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 36 3S 0.11565 -0.07687 0.00462 0.00355 0.00002 37 3PX 0.04145 -0.03744 0.03747 0.03404 -0.05143 38 3PY 0.04014 -0.01324 0.03246 0.01852 0.06993 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00286 0.00045 0.01502 -0.02444 0.01385 41 4YY 0.00401 -0.00501 -0.01758 0.02245 -0.01386 42 4ZZ -0.01200 0.00798 0.00062 0.00048 0.00000 43 4XY -0.00656 0.00352 -0.01055 0.00470 -0.00496 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 8 B 1S -0.00955 -0.15153 -0.00176 0.01291 0.00000 47 2S 0.01611 0.25571 0.00262 -0.01914 0.00000 48 2PX -0.09539 0.00304 -0.17478 -0.04094 0.25037 49 2PY -0.00903 0.02689 -0.04015 0.14509 0.02816 50 2PZ 0.00000 -0.00001 0.00000 -0.00001 0.00001 51 3S 0.00873 0.13860 0.00077 -0.00569 0.00000 52 3PX -0.01330 0.00852 -0.00581 -0.00787 0.08624 53 3PY -0.00584 -0.06796 -0.00920 0.06151 0.00970 54 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 55 4XX 0.00112 0.01063 0.00701 -0.00227 -0.00320 56 4YY -0.00060 -0.00241 -0.00745 0.00548 0.00320 57 4ZZ -0.00091 -0.01438 0.00011 -0.00078 0.00000 58 4XY -0.00218 0.00186 -0.03318 -0.00583 0.01621 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 9 B 1S 0.13600 0.06750 0.01211 -0.00494 0.00002 62 2S -0.22950 -0.11390 -0.01795 0.00734 -0.00003 63 2PX -0.03884 0.02364 0.10056 -0.11837 -0.10084 64 2PY -0.02963 0.08354 -0.11715 -0.12923 -0.23164 65 2PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00001 66 3S -0.12441 -0.06174 -0.00536 0.00220 -0.00001 67 3PX 0.05383 0.03294 0.05222 -0.02414 -0.03463 68 3PY -0.03025 -0.00080 -0.02533 0.00387 -0.07961 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00027 0.00154 -0.00363 -0.02216 -0.01064 71 4YY -0.00712 -0.00521 0.00664 0.02094 0.01064 72 4ZZ 0.01291 0.00641 -0.00073 0.00030 0.00000 73 4XY -0.00582 -0.00109 -0.01271 -0.02011 -0.01140 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.00067 -0.01059 -0.00543 0.03961 0.00001 77 2S 0.00184 0.02921 0.01217 -0.08874 -0.00002 78 2PX 0.30462 -0.03551 0.09478 -0.02993 0.30635 79 2PY 0.04348 0.14252 -0.04133 0.37569 0.03450 80 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 81 3S -0.00059 -0.01002 0.01523 -0.11142 -0.00002 82 3PX 0.13570 -0.01756 0.05559 -0.01099 0.09399 83 3PY 0.02033 0.07891 -0.01628 0.16314 0.01059 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00103 -0.00324 -0.00039 -0.00267 -0.00039 86 4YY -0.00102 0.00327 -0.00110 0.01355 0.00039 87 4ZZ -0.00004 -0.00066 0.00040 -0.00293 0.00000 88 4XY -0.00627 -0.00044 0.00405 -0.00159 0.00198 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00950 0.00472 0.03701 -0.01510 0.00008 92 2S -0.02622 -0.01302 -0.08290 0.03382 -0.00018 93 2PX -0.06496 -0.16988 0.33666 -0.09777 -0.12258 94 2PY 0.17787 -0.22704 -0.10868 0.13491 -0.28252 95 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00001 96 3S 0.00901 0.00445 -0.10410 0.04248 -0.00024 97 3PX -0.04169 -0.08206 0.14816 -0.03699 -0.03749 98 3PY 0.08486 -0.09846 -0.04215 0.07088 -0.08664 99 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 100 4XX -0.00381 0.00265 0.01123 -0.00190 -0.00125 101 4YY 0.00378 -0.00266 -0.00107 -0.00224 0.00128 102 4ZZ 0.00059 0.00029 -0.00274 0.00112 -0.00001 103 4XY 0.00054 0.00512 -0.00549 0.00511 -0.00138 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.00884 0.00587 -0.03158 -0.02450 -0.00009 107 2S 0.02438 -0.01620 0.07075 0.05489 0.00020 108 2PX 0.00344 0.21733 0.27531 0.14495 -0.18214 109 2PY -0.20939 -0.15866 0.13275 0.19613 0.24836 110 2PZ 0.00000 0.00000 -0.00001 -0.00002 -0.00001 111 3S -0.00833 0.00556 0.08878 0.06892 0.00026 112 3PX -0.00884 0.10380 0.12463 0.05598 -0.05574 113 3PY -0.10101 -0.06564 0.05041 0.09436 0.07620 114 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 115 4XX 0.00375 0.00386 -0.00825 -0.00231 0.00165 116 4YY -0.00372 -0.00388 -0.00042 -0.00441 -0.00167 117 4ZZ -0.00055 0.00036 0.00234 0.00182 0.00001 118 4XY 0.00195 -0.00356 -0.00651 -0.00652 -0.00062 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 O O O O O Eigenvalues -- -0.38649 -0.36129 -0.31996 -0.31993 -0.27591 1 1 H 1S 0.18148 0.00000 -0.19485 -0.12537 0.00000 2 2S 0.17621 -0.00001 -0.26328 -0.16942 0.00000 3 3PX 0.00724 0.00000 -0.00487 -0.00386 0.00000 4 3PY -0.00316 0.00000 0.00303 0.00028 0.00000 5 3PZ 0.00000 0.00260 0.00000 0.00000 -0.00320 6 2 H 1S -0.04568 -0.00001 0.06380 -0.03285 0.00000 7 2S -0.01740 -0.00001 0.04756 -0.02450 0.00000 8 3PX -0.00168 0.00000 -0.00148 -0.00419 0.00000 9 3PY -0.00124 0.00000 0.00313 0.00511 0.00000 10 3PZ 0.00000 0.00848 0.00000 0.00000 -0.00939 11 3 H 1S 0.18147 0.00000 -0.01117 0.23145 -0.00001 12 2S 0.17618 0.00000 -0.01509 0.31276 -0.00001 13 3PX -0.00088 0.00000 0.00156 -0.00068 0.00000 14 3PY 0.00785 0.00000 -0.00015 0.00671 0.00000 15 3PZ 0.00000 0.00260 0.00000 0.00000 0.00113 16 4 H 1S -0.04567 0.00000 -0.06034 -0.03884 0.00000 17 2S -0.01740 0.00000 -0.04499 -0.02895 0.00000 18 3PX 0.00191 0.00000 -0.00103 0.00287 0.00000 19 3PY -0.00084 0.00000 -0.00393 0.00556 0.00000 20 3PZ 0.00000 0.00848 0.00000 0.00000 0.01450 21 5 H 1S 0.18149 -0.00001 0.20600 -0.10603 0.00001 22 2S 0.17622 -0.00001 0.27837 -0.14329 0.00001 23 3PX -0.00636 0.00000 -0.00441 0.00330 0.00000 24 3PY -0.00469 0.00000 -0.00413 0.00073 0.00000 25 3PZ 0.00000 0.00260 0.00000 0.00000 0.00207 26 6 H 1S -0.04573 0.00001 -0.00345 0.07167 0.00000 27 2S -0.01744 0.00001 -0.00257 0.05343 0.00000 28 3PX -0.00023 0.00000 -0.00737 -0.00027 0.00000 29 3PY 0.00208 0.00000 -0.00079 -0.00078 0.00000 30 3PZ 0.00000 0.00847 0.00000 0.00000 -0.00511 31 7 B 1S -0.07273 0.00000 -0.01173 0.00603 0.00000 32 2S 0.11755 0.00000 0.00255 -0.00130 0.00000 33 2PX 0.14463 0.00000 0.25476 -0.02202 0.00001 34 2PY 0.10672 -0.00001 0.09498 -0.19679 0.00000 35 2PZ 0.00000 0.15865 -0.00001 -0.00001 0.11017 36 3S 0.12208 -0.00001 0.03199 -0.01647 0.00000 37 3PX 0.03642 0.00000 0.01976 0.01798 0.00000 38 3PY 0.02686 0.00000 -0.00940 -0.03329 0.00000 39 3PZ 0.00000 0.08324 0.00000 -0.00001 0.06321 40 4XX 0.00272 0.00000 0.00498 -0.01269 0.00000 41 4YY -0.00331 0.00000 -0.00128 0.01078 0.00000 42 4ZZ -0.00227 0.00000 0.00323 -0.00166 0.00000 43 4XY 0.01124 0.00000 0.02857 -0.01110 0.00000 44 4XZ 0.00000 -0.01260 0.00000 0.00000 0.00860 45 4YZ 0.00000 -0.00930 0.00000 0.00000 -0.02163 46 8 B 1S -0.07273 0.00000 0.00064 -0.01318 0.00000 47 2S 0.11754 0.00000 -0.00014 0.00287 0.00000 48 2PX 0.02006 -0.00001 0.16063 0.04061 0.00001 49 2PY -0.17860 0.00001 0.03231 -0.29096 0.00001 50 2PZ 0.00002 0.15866 0.00001 0.00003 0.05992 51 3S 0.12204 0.00000 -0.00173 0.03596 0.00000 52 3PX 0.00506 0.00000 0.04176 0.00332 0.00000 53 3PY -0.04501 0.00001 0.00527 -0.01131 0.00000 54 3PZ 0.00001 0.08326 0.00000 0.00000 0.03440 55 4XX -0.01022 0.00000 -0.00089 -0.02493 0.00000 56 4YY 0.00963 0.00000 0.00069 0.02910 0.00000 57 4ZZ -0.00227 0.00000 -0.00018 0.00363 0.00000 58 4XY -0.00261 0.00000 0.01094 -0.00656 0.00000 59 4XZ 0.00000 -0.00175 0.00000 0.00000 0.02691 60 4YZ 0.00000 0.01557 0.00000 0.00000 0.00626 61 9 B 1S -0.07273 0.00000 0.01110 0.00713 0.00000 62 2S 0.11756 0.00000 -0.00242 -0.00154 0.00000 63 2PX -0.16469 0.00000 0.26197 0.09079 0.00000 64 2PY 0.07197 -0.00003 -0.01791 -0.18961 0.00002 65 2PZ 0.00001 0.15867 0.00000 -0.00002 -0.17005 66 3S 0.12206 0.00000 -0.03025 -0.01946 0.00000 67 3PX -0.04148 0.00000 0.01811 -0.00842 0.00000 68 3PY 0.01812 0.00000 0.01697 -0.03499 0.00001 69 3PZ 0.00000 0.08326 0.00000 -0.00001 -0.09762 70 4XX 0.00663 0.00000 -0.01380 -0.01710 0.00000 71 4YY -0.00722 0.00000 0.01030 0.01485 0.00000 72 4ZZ -0.00227 0.00000 -0.00306 -0.00197 0.00000 73 4XY -0.00862 0.00000 0.02368 0.00645 0.00000 74 4XZ 0.00000 0.01436 0.00000 0.00000 -0.00640 75 4YZ 0.00000 -0.00627 0.00000 0.00000 0.00816 76 10 N 1S 0.02549 0.00000 0.00014 -0.00277 0.00000 77 2S -0.05828 0.00000 -0.00022 0.00449 0.00000 78 2PX 0.00274 0.00001 -0.27743 -0.02295 -0.00001 79 2PY -0.02457 0.00002 -0.03530 0.08349 0.00000 80 2PZ 0.00000 0.27556 0.00000 -0.00003 -0.15922 81 3S -0.08091 0.00000 -0.00205 0.04174 -0.00001 82 3PX 0.00275 0.00000 -0.13134 -0.01180 -0.00001 83 3PY -0.02459 0.00001 -0.01710 0.04780 0.00000 84 3PZ 0.00000 0.18253 0.00000 -0.00002 -0.12567 85 4XX 0.01113 0.00000 -0.00087 -0.01038 0.00000 86 4YY -0.00668 0.00000 0.00089 0.00994 0.00000 87 4ZZ 0.00182 0.00000 0.00008 -0.00167 0.00000 88 4XY 0.00234 0.00000 0.00706 -0.00232 0.00000 89 4XZ 0.00000 0.00057 0.00000 0.00000 0.00702 90 4YZ 0.00000 -0.00509 0.00000 0.00000 0.00082 91 11 N 1S 0.02550 0.00000 0.00233 0.00150 0.00000 92 2S -0.05830 0.00000 -0.00377 -0.00244 -0.00001 93 2PX -0.02257 0.00000 -0.12663 0.05178 -0.00001 94 2PY 0.00982 0.00002 -0.11002 0.23431 0.00000 95 2PZ 0.00001 0.27555 0.00000 0.00000 0.45197 96 3S -0.08093 0.00000 -0.03514 -0.02264 -0.00001 97 3PX -0.02264 0.00000 -0.06638 0.02041 -0.00001 98 3PY 0.00987 0.00001 -0.04931 0.11278 0.00001 99 3PZ 0.00000 0.18249 0.00000 0.00000 0.35674 100 4XX -0.00398 0.00000 -0.00329 -0.00750 0.00000 101 4YY 0.00843 0.00000 0.00366 0.00774 0.00000 102 4ZZ 0.00182 0.00000 0.00140 0.00090 0.00000 103 4XY 0.00773 0.00000 0.01000 0.00068 0.00000 104 4XZ 0.00000 -0.00470 0.00000 0.00000 0.00041 105 4YZ 0.00000 0.00205 0.00000 0.00000 0.00120 106 12 N 1S 0.02550 0.00000 -0.00246 0.00127 0.00000 107 2S -0.05830 0.00000 0.00400 -0.00206 0.00001 108 2PX 0.01984 0.00001 -0.13733 -0.11621 0.00000 109 2PY 0.01459 0.00002 0.05793 0.22360 -0.00002 110 2PZ 0.00001 0.27558 0.00002 -0.00001 -0.29270 111 3S -0.08091 -0.00001 0.03714 -0.01913 0.00002 112 3PX 0.01989 0.00001 -0.07100 -0.05198 0.00000 113 3PY 0.01465 0.00001 0.02304 0.10816 -0.00002 114 3PZ 0.00001 0.18253 0.00001 -0.00001 -0.23103 115 4XX -0.00047 0.00000 -0.00017 -0.00654 0.00000 116 4YY 0.00492 0.00000 -0.00022 0.00674 0.00000 117 4ZZ 0.00182 0.00000 -0.00148 0.00076 0.00000 118 4XY -0.01007 0.00000 0.01113 -0.00337 0.00000 119 4XZ 0.00000 0.00412 0.00000 0.00000 0.00339 120 4YZ 0.00000 0.00304 0.00000 0.00000 -0.00471 21 22 23 24 25 O V V V V Eigenvalues -- -0.27590 0.02422 0.02422 0.08953 0.11824 1 1 H 1S -0.00001 0.00000 0.00000 -0.00057 0.01037 2 2S -0.00001 0.00000 0.00000 0.21374 0.00945 3 3PX 0.00000 0.00000 0.00000 -0.00271 -0.00180 4 3PY 0.00000 0.00000 0.00000 0.00118 -0.00553 5 3PZ 0.00055 -0.00985 -0.01146 0.00000 0.00000 6 2 H 1S -0.00001 0.00001 0.00000 0.10137 0.02191 7 2S -0.00001 0.00002 0.00001 0.94665 0.45475 8 3PX 0.00000 0.00000 0.00000 -0.00582 -0.00518 9 3PY 0.00000 0.00000 0.00000 -0.00429 0.00328 10 3PZ -0.01132 0.00800 -0.00151 0.00000 0.00000 11 3 H 1S 0.00001 0.00000 0.00000 -0.00056 -0.01620 12 2S 0.00002 0.00000 0.00001 0.21381 -0.01466 13 3PX 0.00000 0.00000 0.00000 0.00033 0.00128 14 3PY 0.00000 0.00000 0.00000 -0.00294 -0.00074 15 3PZ -0.00304 -0.00500 0.01426 0.00000 0.00000 16 4 H 1S -0.00001 -0.00001 0.00000 0.10135 0.03894 17 2S -0.00001 -0.00002 0.00001 0.94649 0.80832 18 3PX 0.00000 0.00000 0.00000 0.00663 0.00551 19 3PY 0.00000 0.00000 0.00000 -0.00290 0.00276 20 3PZ -0.00247 -0.00531 -0.00618 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 -0.00056 0.00583 22 2S 0.00000 -0.00001 0.00000 0.21362 0.00524 23 3PX 0.00000 0.00000 0.00000 0.00238 0.00389 24 3PY 0.00000 0.00000 0.00000 0.00175 -0.00581 25 3PZ 0.00250 0.01485 -0.00280 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.10135 -0.06085 27 2S 0.00000 -0.00001 -0.00001 0.94650 -1.26307 28 3PX 0.00000 0.00000 0.00000 -0.00081 -0.00028 29 3PY 0.00000 0.00000 0.00000 0.00719 -0.00624 30 3PZ 0.01379 -0.00269 0.00768 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00000 0.00644 0.00837 32 2S 0.00000 0.00000 -0.00001 -0.06735 -0.00967 33 2PX 0.00001 0.00002 0.00000 -0.08939 0.06568 34 2PY -0.00001 0.00000 0.00001 -0.06595 -0.02035 35 2PZ 0.13277 0.41080 -0.07739 0.00000 0.00000 36 3S 0.00001 0.00000 0.00000 -0.09056 -0.00988 37 3PX 0.00000 0.00003 0.00000 -0.06422 0.27501 38 3PY 0.00000 0.00000 0.00000 -0.04736 -0.40820 39 3PZ 0.07623 0.57352 -0.10799 0.00001 0.00001 40 4XX 0.00000 0.00000 0.00000 0.00067 0.00753 41 4YY 0.00000 0.00000 0.00000 -0.00732 -0.00223 42 4ZZ 0.00000 0.00000 0.00000 0.00045 -0.00268 43 4XY 0.00000 0.00000 0.00000 0.01492 -0.00439 44 4XZ -0.01683 0.00605 -0.01399 0.00000 0.00000 45 4YZ 0.01080 0.00936 0.01566 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 0.00643 -0.02327 47 2S 0.00000 0.00001 0.00000 -0.06735 0.02688 48 2PX 0.00002 -0.00001 -0.00001 -0.01241 -0.00325 49 2PY -0.00003 -0.00001 0.00003 0.11045 0.11358 50 2PZ -0.16177 -0.13835 0.39442 -0.00001 -0.00001 51 3S 0.00001 -0.00001 0.00001 -0.09036 0.02725 52 3PX 0.00000 -0.00001 -0.00002 -0.00895 0.08994 53 3PY 0.00000 -0.00002 0.00005 0.07958 -0.04888 54 3PZ -0.09288 -0.19319 0.55078 -0.00001 0.00001 55 4XX 0.00000 0.00000 0.00000 -0.01651 -0.01308 56 4YY 0.00000 0.00000 0.00000 0.00986 -0.00163 57 4ZZ 0.00000 0.00000 0.00000 0.00045 0.00744 58 4XY 0.00000 0.00000 0.00000 -0.00346 -0.00268 59 4XZ 0.01107 -0.02034 -0.00588 0.00000 0.00000 60 4YZ -0.00750 0.00125 -0.01073 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00000 0.00643 0.01489 62 2S 0.00000 0.00001 -0.00001 -0.06740 -0.01718 63 2PX 0.00001 0.00000 0.00000 0.10181 -0.08478 64 2PY 0.00000 0.00001 0.00002 -0.04447 -0.01307 65 2PZ 0.02900 -0.27239 -0.31704 -0.00001 0.00000 66 3S 0.00000 -0.00001 0.00000 -0.09029 -0.01758 67 3PX 0.00000 0.00000 0.00000 0.07338 -0.12883 68 3PY 0.00000 0.00002 0.00003 -0.03202 -0.38877 69 3PZ 0.01667 -0.38032 -0.44263 0.00000 0.00001 70 4XX 0.00000 0.00000 0.00000 0.00586 0.00557 71 4YY 0.00000 0.00000 0.00000 -0.01251 0.00384 72 4ZZ 0.00000 0.00000 0.00000 0.00045 -0.00476 73 4XY 0.00000 0.00000 0.00000 -0.01145 0.00707 74 4XZ 0.01297 -0.00012 0.01292 0.00000 0.00000 75 4YZ 0.02581 -0.01755 0.00949 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 0.00000 0.05880 -0.08504 77 2S 0.00001 0.00000 0.00000 -0.10673 0.10195 78 2PX 0.00000 0.00000 0.00000 0.01264 -0.02903 79 2PY -0.00001 0.00000 0.00000 -0.11255 0.23055 80 2PZ 0.42994 -0.07820 0.22292 0.00001 0.00000 81 3S 0.00001 0.00001 0.00000 -0.69376 1.38690 82 3PX 0.00000 0.00000 0.00001 0.03970 -0.05595 83 3PY 0.00000 0.00000 0.00000 -0.35299 0.58272 84 3PZ 0.33935 -0.10881 0.31021 0.00001 -0.00002 85 4XX 0.00000 0.00000 0.00000 -0.00074 -0.02799 86 4YY 0.00000 0.00000 0.00000 0.02741 -0.02206 87 4ZZ 0.00000 0.00000 0.00000 0.00875 -0.03001 88 4XY 0.00000 0.00000 0.00000 -0.00370 -0.00294 89 4XZ 0.00261 0.02972 0.00934 0.00000 0.00000 90 4YZ 0.00020 0.00029 0.00974 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.05880 0.05442 92 2S 0.00000 0.00000 0.00000 -0.10672 -0.06526 93 2PX 0.00000 0.00000 0.00000 -0.10378 -0.13018 94 2PY 0.00001 0.00000 -0.00001 0.04536 0.07338 95 2PZ -0.07706 -0.15396 -0.17922 0.00000 0.00000 96 3S -0.00001 0.00003 0.00000 -0.69373 -0.88740 97 3PX 0.00000 0.00000 0.00000 -0.32546 -0.36170 98 3PY 0.00000 -0.00001 -0.00002 0.14222 0.10785 99 3PZ -0.06083 -0.21430 -0.24943 -0.00001 -0.00002 100 4XX 0.00000 0.00000 0.00000 0.02315 0.02100 101 4YY 0.00000 0.00000 0.00000 0.00353 0.01103 102 4ZZ 0.00000 0.00000 0.00000 0.00875 0.01919 103 4XY 0.00000 0.00000 0.00000 -0.01223 0.00882 104 4XZ 0.00299 0.00404 -0.01454 0.00000 0.00000 105 4YZ 0.00680 0.02417 -0.01593 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.05881 0.03061 107 2S 0.00001 -0.00001 0.00000 -0.10674 -0.03671 108 2PX -0.00001 0.00000 0.00000 0.09116 0.05648 109 2PY 0.00001 0.00001 0.00000 0.06725 0.06436 110 2PZ -0.35287 0.23216 -0.04377 -0.00001 -0.00001 111 3S 0.00002 -0.00003 -0.00001 -0.69398 -0.49926 112 3PX -0.00001 0.00001 0.00000 0.28587 0.20250 113 3PY 0.00000 0.00002 -0.00001 0.21086 0.08053 114 3PZ -0.27853 0.32310 -0.06091 -0.00003 -0.00002 115 4XX 0.00000 0.00000 0.00000 0.01761 0.01883 116 4YY 0.00000 0.00000 0.00000 0.00907 -0.00081 117 4ZZ 0.00000 0.00000 0.00000 0.00875 0.01080 118 4XY 0.00000 0.00000 0.00000 0.01592 -0.00501 119 4XZ -0.00292 -0.00380 0.01964 0.00000 0.00000 120 4YZ 0.00383 -0.01001 -0.02377 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.11825 0.12496 0.16903 0.19643 0.19644 1 1 H 1S 0.01271 0.00000 -0.07668 0.03516 0.04772 2 2S 0.01149 -0.00002 -0.82858 0.72393 0.98240 3 3PX 0.00252 0.00000 0.00292 -0.00811 -0.00183 4 3PY 0.00405 0.00000 -0.00127 -0.00840 0.00960 5 3PZ 0.00000 0.01169 0.00000 0.00000 0.00000 6 2 H 1S -0.05762 -0.00001 -0.02423 -0.03736 0.08552 7 2S -1.19592 -0.00002 -0.05287 -0.25779 0.58938 8 3PX 0.00342 0.00000 -0.00440 -0.00184 -0.00390 9 3PY 0.00522 0.00000 -0.00325 0.00487 -0.00016 10 3PZ 0.00000 -0.00994 0.00000 0.00000 0.00000 11 3 H 1S 0.00262 0.00000 -0.07666 -0.05891 0.00662 12 2S 0.00246 -0.00001 -0.82852 -1.21247 0.13636 13 3PX 0.00731 0.00000 -0.00035 0.00075 0.01351 14 3PY 0.00096 0.00000 0.00316 0.00694 0.00075 15 3PZ 0.00000 0.01168 0.00000 0.00000 0.00000 16 4 H 1S 0.04781 0.00000 -0.02426 -0.05538 -0.07511 17 2S 0.99204 0.00000 -0.05303 -0.38182 -0.51772 18 3PX 0.00290 0.00000 0.00502 -0.00015 -0.00390 19 3PY -0.00548 0.00000 -0.00219 0.00488 -0.00184 20 3PZ 0.00000 -0.00994 0.00000 0.00000 0.00000 21 5 H 1S -0.01533 0.00000 -0.07671 0.02370 -0.05433 22 2S -0.01397 -0.00002 -0.82909 0.48820 -1.11831 23 3PX 0.00225 0.00000 -0.00256 0.00960 -0.00182 24 3PY -0.00164 0.00000 -0.00189 -0.00840 -0.00811 25 3PZ 0.00000 0.01169 0.00000 0.00000 0.00000 26 6 H 1S 0.00983 0.00000 -0.02428 0.09274 -0.01040 27 2S 0.20417 0.00003 -0.05321 0.63956 -0.07166 28 3PX -0.00611 0.00000 -0.00061 -0.00100 -0.00536 29 3PY 0.00032 0.00000 0.00543 0.00341 -0.00100 30 3PZ 0.00000 -0.00994 0.00000 0.00000 0.00000 31 7 B 1S -0.02202 0.00000 -0.07367 0.03483 -0.07973 32 2S 0.02546 -0.00001 -0.03049 -0.03709 0.08478 33 2PX -0.07380 0.00000 0.06650 0.02905 0.19287 34 2PY -0.08057 0.00001 0.04907 -0.17767 0.05529 35 2PZ 0.00000 0.20591 -0.00001 0.00000 -0.00001 36 3S 0.02561 0.00003 1.61003 -0.56521 1.29463 37 3PX 0.15586 0.00002 -0.06949 0.38189 0.47089 38 3PY -0.11735 0.00001 -0.05118 -0.75089 -0.10390 39 3PZ 0.00001 0.52692 -0.00002 -0.00001 -0.00002 40 4XX -0.00316 0.00000 -0.00048 0.01657 0.01343 41 4YY -0.01077 0.00000 0.00310 -0.02293 0.00114 42 4ZZ 0.00705 0.00000 0.01934 -0.00824 0.01888 43 4XY 0.00562 0.00000 -0.00667 -0.00332 -0.01073 44 4XZ 0.00000 0.01126 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00830 0.00000 0.00000 0.00000 46 8 B 1S 0.00377 0.00000 -0.07365 -0.08649 0.00971 47 2S -0.00435 -0.00001 -0.03058 0.09187 -0.01030 48 2PX 0.06012 0.00000 0.00926 0.04214 0.17009 49 2PY -0.01164 0.00002 -0.08202 -0.20045 0.04216 50 2PZ 0.00000 0.20587 -0.00001 0.00002 0.00000 51 3S -0.00451 0.00009 1.60991 1.40470 -0.15783 52 3PX 0.51480 -0.00001 -0.00956 0.13872 0.89087 53 3PY 0.06740 0.00006 0.08616 -0.32989 0.13906 54 3PZ -0.00001 0.52691 -0.00002 0.00003 0.00001 55 4XX 0.00350 0.00000 0.00720 0.01591 0.00302 56 4YY -0.00113 0.00000 -0.00459 -0.00010 -0.00479 57 4ZZ -0.00120 0.00000 0.01933 0.02047 -0.00230 58 4XY -0.00663 0.00000 0.00155 -0.00074 -0.02430 59 4XZ 0.00000 0.00156 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.01390 0.00000 0.00000 0.00000 61 9 B 1S 0.01825 0.00000 -0.07366 0.05163 0.07005 62 2S -0.02110 -0.00001 -0.03059 -0.05490 -0.07446 63 2PX -0.06650 0.00001 -0.07570 0.05527 0.19291 64 2PY 0.06988 0.00001 0.03311 -0.17768 0.02898 65 2PZ 0.00000 0.20597 -0.00001 -0.00001 0.00000 66 3S -0.02127 0.00006 1.61011 -0.83827 -1.13760 67 3PX 0.17528 0.00001 0.07980 -0.10400 0.47064 68 3PY 0.28617 -0.00002 -0.03436 -0.75090 0.38179 69 3PZ -0.00002 0.52696 -0.00002 -0.00002 0.00002 70 4XX -0.00035 0.00000 -0.00281 0.01110 -0.01154 71 4YY 0.01190 0.00000 0.00541 -0.02053 -0.00125 72 4ZZ -0.00584 0.00000 0.01933 -0.01221 -0.01659 73 4XY 0.00099 0.00000 0.00512 0.00971 -0.01528 74 4XZ 0.00000 -0.01282 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00560 0.00000 0.00000 0.00000 76 10 N 1S 0.01375 0.00000 0.06421 -0.05423 0.00608 77 2S -0.01649 -0.00001 -0.06506 0.06784 -0.00760 78 2PX -0.01498 0.00000 -0.00371 0.01424 -0.02200 79 2PY -0.03948 0.00000 0.03314 -0.14691 0.01416 80 2PZ 0.00000 -0.27823 0.00001 0.00000 0.00000 81 3S -0.22412 -0.00007 -1.08025 0.93054 -0.10425 82 3PX 0.06876 0.00000 -0.04077 0.03418 -0.07312 83 3PY -0.08753 0.00001 0.36394 -0.37334 0.03399 84 3PZ 0.00000 -0.42572 0.00003 -0.00001 0.00000 85 4XX 0.00709 0.00000 0.01674 -0.03527 0.00335 86 4YY 0.00100 0.00000 0.00522 0.01151 -0.00069 87 4ZZ 0.00485 0.00000 0.04146 -0.02273 0.00254 88 4XY -0.01254 0.00000 0.00151 -0.00579 0.00370 89 4XZ 0.00000 0.00128 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.01141 0.00000 0.00000 0.00000 91 11 N 1S 0.06677 0.00000 0.06421 0.03242 0.04393 92 2S -0.08007 0.00000 -0.06504 -0.04053 -0.05494 93 2PX -0.17217 0.00000 0.03051 0.08733 0.10461 94 2PY 0.06171 0.00000 -0.01332 -0.02022 -0.05896 95 2PZ -0.00001 -0.27816 0.00001 0.00000 0.00000 96 3S -1.08877 -0.00004 -1.08006 -0.55631 -0.75374 97 3PX -0.40636 0.00002 0.33563 0.22764 0.26160 98 3PY 0.21831 0.00000 -0.14652 -0.03848 -0.15931 99 3PZ -0.00002 -0.42571 0.00001 0.00000 0.00000 100 4XX 0.01252 0.00000 0.00698 -0.00420 -0.00237 101 4YY 0.02678 0.00000 0.01499 0.01839 0.02161 102 4ZZ 0.02355 0.00000 0.04147 0.01360 0.01842 103 4XY -0.00336 0.00000 0.00499 0.01040 0.01767 104 4XZ 0.00000 -0.01052 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00460 0.00000 0.00000 0.00000 106 12 N 1S -0.08051 0.00000 0.06419 0.02187 -0.05004 107 2S 0.09653 0.00001 -0.06503 -0.02734 0.06259 108 2PX -0.18117 -0.00001 -0.02680 -0.05898 0.10460 109 2PY -0.12498 -0.00001 -0.01975 -0.02026 0.08734 110 2PZ 0.00002 -0.27819 0.00001 0.00000 0.00000 111 3S 1.31290 -0.00002 -1.07987 -0.37528 0.85850 112 3PX -0.43354 -0.00003 -0.29471 -0.15953 0.26155 113 3PY -0.34588 -0.00002 -0.21726 -0.03855 0.22758 114 3PZ 0.00006 -0.42573 -0.00001 -0.00001 0.00001 115 4XX -0.01885 0.00000 0.00923 -0.00042 -0.00547 116 4YY -0.02853 0.00000 0.01271 0.00999 -0.01643 117 4ZZ -0.02840 0.00000 0.04145 0.00918 -0.02098 118 4XY 0.00223 0.00000 -0.00650 -0.00978 0.02471 119 4XZ 0.00000 0.00924 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00682 0.00000 0.00000 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 0.24253 0.27183 0.27183 0.28705 0.34560 1 1 H 1S 0.00002 0.02111 0.02056 0.01423 -0.01254 2 2S 0.00068 1.10135 1.07286 1.09734 -0.93251 3 3PX -0.00429 -0.00781 0.00157 -0.00875 0.00656 4 3PY -0.00981 -0.00909 0.01218 0.00381 0.00125 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00001 -0.07274 0.02057 0.02466 0.00937 7 2S -0.00028 -0.72418 0.20481 -0.60964 -0.03849 8 3PX -0.01120 0.00586 0.00401 -0.00631 -0.01552 9 3PY 0.01518 0.00120 -0.00803 -0.00465 0.01900 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00001 0.00722 -0.02856 0.01423 0.01440 12 2S -0.00017 0.37651 -1.49082 1.09782 1.06762 13 3PX 0.01063 -0.01571 -0.00454 0.00106 -0.00177 14 3PY 0.00120 -0.00297 0.00429 -0.00950 -0.00655 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00002 0.05415 0.05270 0.02471 0.06421 17 2S 0.00020 0.54044 0.52483 -0.60852 -0.26394 18 3PX -0.00755 0.00626 0.00097 0.00721 0.01350 19 3PY -0.01729 0.00427 -0.00760 -0.00313 0.01020 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00002 -0.02838 0.00805 0.01419 -0.00181 22 2S -0.00061 -1.48087 0.41924 1.09424 -0.13617 23 3PX -0.00636 -0.00647 -0.00831 0.00768 -0.00436 24 3PY 0.00862 0.00078 0.01353 0.00566 0.00456 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.01853 -0.07324 0.02471 -0.07353 27 2S 0.00002 0.18536 -0.73032 -0.60827 0.30261 28 3PX 0.01875 0.00869 0.00284 -0.00086 -0.00863 29 3PY 0.00211 0.00236 -0.00517 0.00780 -0.01052 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.00005 -0.04566 0.01290 0.04002 0.01100 32 2S -0.00002 -0.04632 0.01308 -0.27216 -0.00071 33 2PX 0.02167 0.17947 -0.11239 -0.13731 -0.10738 34 2PY -0.02920 0.16619 0.03646 -0.10134 0.21775 35 2PZ 0.00000 -0.00001 -0.00001 0.00002 0.00002 36 3S 0.00107 1.58741 -0.44879 0.46658 -0.27243 37 3PX -0.96469 0.40350 -0.93735 -1.04674 -0.00993 38 3PY 1.30784 0.74814 0.90349 -0.77222 0.47573 39 3PZ 0.00003 -0.00001 0.00004 0.00003 -0.00004 40 4XX -0.00087 0.00616 -0.02110 0.00255 -0.01186 41 4YY 0.00089 0.01275 0.01575 -0.00391 0.00977 42 4ZZ 0.00001 0.01304 -0.00369 0.00639 -0.00470 43 4XY 0.00031 0.00847 0.00451 0.01208 0.00122 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 8 B 1S -0.00001 0.01161 -0.04595 0.04001 -0.08660 47 2S 0.00001 0.01207 -0.04695 -0.27224 0.00697 48 2PX -0.03618 -0.10302 0.00299 -0.01913 -0.13206 49 2PY -0.00408 0.05064 -0.24591 0.17037 0.32332 50 2PZ 0.00000 0.00000 0.00002 0.00000 0.00001 51 3S 0.00009 -0.40545 1.59997 0.46642 2.14034 52 3PX 1.61454 -1.30808 -0.23937 -0.14641 -0.39446 53 3PY 0.18124 0.04890 -0.80494 1.29599 2.12369 54 3PZ 0.00003 -0.00004 0.00002 -0.00014 -0.00019 55 4XX 0.00020 -0.00510 0.00253 -0.01137 -0.00939 56 4YY -0.00020 0.00027 0.01653 0.00997 0.02606 57 4ZZ 0.00000 -0.00333 0.01315 0.00638 0.03694 58 4XY -0.00102 0.02168 0.00383 -0.00278 0.00036 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 9 B 1S 0.00003 0.03393 0.03309 0.04002 0.07555 62 2S 0.00003 0.03492 0.03359 -0.27231 -0.00574 63 2PX 0.01464 0.13786 0.19003 0.15681 -0.21124 64 2PY 0.03328 -0.13617 -0.00493 -0.06850 0.24922 65 2PZ 0.00000 0.00001 -0.00002 0.00001 0.00002 66 3S -0.00094 -1.18312 -1.15071 0.46627 -1.86877 67 3PX -0.65021 0.15091 0.89293 1.19462 -1.63060 68 3PY -1.48950 -1.08032 0.65385 -0.52254 0.96736 69 3PZ -0.00006 -0.00005 0.00005 -0.00005 0.00001 70 4XX 0.00067 -0.00014 -0.02008 0.00674 -0.02217 71 4YY -0.00068 -0.01396 0.00637 -0.00816 0.00764 72 4ZZ -0.00001 -0.00972 -0.00946 0.00636 -0.03224 73 4XY 0.00072 0.01448 -0.00726 -0.00925 0.00769 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00001 -0.00595 0.02342 0.03213 -0.03224 77 2S -0.00001 -0.00325 0.01271 0.01521 0.03413 78 2PX -0.15483 -0.20550 -0.06750 -0.01394 -0.08280 79 2PY -0.01739 -0.05627 0.12319 0.12330 -0.12126 80 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 81 3S -0.00006 0.19045 -0.74925 -0.97134 0.73422 82 3PX -0.78084 -0.62674 -0.20391 -0.10077 -0.38584 83 3PY -0.08764 -0.16788 0.35938 0.89657 -0.62967 84 3PZ 0.00002 0.00001 0.00000 0.00002 0.00000 85 4XX -0.00499 -0.01063 0.02502 -0.01722 0.03193 86 4YY 0.00499 0.00256 0.00681 0.03620 -0.03750 87 4ZZ 0.00000 -0.00342 0.01339 0.03854 -0.01888 88 4XY 0.02533 0.01988 0.00786 -0.00699 -0.01076 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00001 -0.01735 -0.01682 0.03216 0.02812 92 2S -0.00002 -0.00939 -0.00912 0.01524 -0.02984 93 2PX 0.06226 -0.14879 -0.02327 0.11370 0.14698 94 2PY 0.14265 -0.10036 0.18005 -0.04971 0.09388 95 2PZ -0.00001 0.00000 -0.00001 0.00001 0.00001 96 3S -0.00016 0.55498 0.53814 -0.97164 -0.63988 97 3PX 0.31423 -0.44292 -0.05987 0.82717 0.74015 98 3PY 0.71951 -0.31077 0.54393 -0.36123 0.42502 99 3PZ -0.00003 0.00002 -0.00002 0.00002 0.00002 100 4XX -0.01650 0.00308 -0.01625 0.02817 0.03990 101 4YY 0.01650 -0.02663 -0.00662 -0.00913 -0.03505 102 4ZZ 0.00001 -0.00993 -0.00960 0.03856 0.01644 103 4XY -0.01765 0.00382 -0.01694 -0.02319 -0.00358 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.02322 -0.00657 0.03220 0.00409 107 2S 0.00001 0.01255 -0.00355 0.01520 -0.00437 108 2PX 0.09234 -0.13883 -0.09476 -0.10014 -0.15428 109 2PY -0.12528 -0.02887 0.18988 -0.07382 0.18529 110 2PZ 0.00001 0.00000 0.00000 0.00002 0.00001 111 3S 0.00003 -0.74276 0.20995 -0.97310 -0.09279 112 3PX 0.46599 -0.40972 -0.29276 -0.72714 -0.73584 113 3PY -0.63194 -0.07787 0.57604 -0.53614 0.87317 114 3PZ 0.00002 0.00000 -0.00001 0.00002 0.00001 115 4XX 0.02149 0.00782 -0.02092 0.01761 0.04184 116 4YY -0.02148 0.02375 0.01199 0.00141 -0.04113 117 4ZZ 0.00000 0.01324 -0.00374 0.03857 0.00238 118 4XY -0.00767 -0.00966 0.00941 0.03022 -0.00992 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.34564 0.42107 0.45497 0.45498 0.47911 1 1 H 1S -0.00938 0.00000 0.20807 -0.23177 0.00003 2 2S -0.69429 -0.00001 0.62072 -0.69126 0.00008 3 3PX 0.00174 0.00000 0.01410 -0.01328 0.00000 4 3PY -0.00627 0.00000 -0.00287 0.00875 0.00000 5 3PZ 0.00000 0.01140 0.00000 0.00000 -0.00222 6 2 H 1S -0.07953 -0.00001 0.07025 0.01482 -0.00001 7 2S 0.32681 0.00007 0.10026 0.02108 0.00000 8 3PX 0.00655 0.00000 -0.00776 -0.02174 0.00000 9 3PY 0.00841 0.00000 -0.01423 0.02424 0.00000 10 3PZ 0.00000 -0.01311 0.00000 0.00000 0.00317 11 3 H 1S -0.00620 0.00003 0.09662 0.29604 -0.00007 12 2S -0.45891 0.00002 0.28827 0.88350 -0.00015 13 3PX -0.00605 0.00000 0.00309 -0.00348 0.00000 14 3PY 0.00205 0.00000 0.00692 0.01976 0.00000 15 3PZ 0.00000 0.01140 0.00000 0.00000 0.00322 16 4 H 1S 0.04788 0.00000 -0.04799 0.05340 -0.00001 17 2S -0.19738 0.00003 -0.06850 0.07623 0.00000 18 3PX -0.00224 0.00000 0.00067 0.01910 0.00000 19 3PY -0.02061 0.00000 0.02660 0.01581 0.00000 20 3PZ 0.00000 -0.01311 0.00000 0.00000 0.00708 21 5 H 1S 0.01553 -0.00002 -0.30476 -0.06436 0.00001 22 2S 1.15468 -0.00004 -0.90899 -0.19209 0.00002 23 3PX 0.00508 0.00000 0.01708 0.00116 0.00000 24 3PY 0.00465 0.00000 0.01157 0.00577 0.00000 25 3PZ 0.00000 0.01140 0.00000 0.00000 -0.00099 26 6 H 1S 0.03170 0.00000 -0.02231 -0.06826 0.00000 27 2S -0.13035 -0.00002 -0.03183 -0.09752 -0.00001 28 3PX -0.02299 0.00000 0.03182 -0.00862 0.00000 29 3PY 0.00154 0.00000 -0.00112 -0.01534 0.00000 30 3PZ 0.00000 -0.01310 0.00000 0.00000 -0.01026 31 7 B 1S -0.09360 -0.00001 -0.00842 -0.00178 0.00000 32 2S 0.00737 -0.00002 -0.75502 -0.15938 0.00002 33 2PX -0.30928 -0.00004 -0.39541 -0.19001 0.00004 34 2PY -0.19323 -0.00003 -0.33659 0.07320 -0.00002 35 2PZ -0.00001 0.67326 -0.00009 0.00000 0.28239 36 3S 2.31473 0.00014 1.35782 0.28656 -0.00006 37 3PX -1.90183 0.00005 1.29685 0.39403 -0.00007 38 3PY -1.34665 0.00002 1.00742 0.05035 0.00005 39 3PZ 0.00010 -0.59888 0.00006 -0.00003 -0.34513 40 4XX 0.01331 -0.00001 -0.07150 -0.04639 0.00001 41 4YY 0.00468 0.00000 -0.06773 0.01699 0.00000 42 4ZZ 0.03999 0.00000 0.01759 0.00372 0.00000 43 4XY 0.02099 0.00000 -0.03290 0.00423 0.00000 44 4XZ 0.00000 0.00637 0.00001 0.00000 -0.00663 45 4YZ 0.00000 0.00471 0.00000 0.00000 -0.01578 46 8 B 1S 0.03729 0.00001 0.00267 0.00818 -0.00001 47 2S -0.00320 0.00006 0.23932 0.73330 -0.00016 48 2PX -0.20348 0.00001 0.18401 0.00208 0.00002 49 2PY -0.16835 -0.00006 -0.14457 -0.50616 0.00005 50 2PZ -0.00002 0.67344 -0.00004 -0.00018 -0.91284 51 3S -0.92093 -0.00022 -0.43034 -1.31885 0.00038 52 3PX -0.25394 -0.00002 -0.24474 -0.11716 -0.00003 53 3PY -0.96086 0.00004 0.49638 1.59229 -0.00017 54 3PZ 0.00010 -0.59906 0.00001 0.00014 1.11580 55 4XX 0.00146 0.00001 0.02024 0.03912 -0.00001 56 4YY -0.00862 0.00001 0.02390 0.09611 -0.00003 57 4ZZ -0.01591 -0.00001 -0.00557 -0.01709 0.00001 58 4XY 0.01297 0.00000 -0.03654 0.00429 0.00000 59 4XZ 0.00000 0.00088 0.00000 0.00000 0.00727 60 4YZ 0.00000 -0.00787 0.00000 -0.00002 -0.04705 61 9 B 1S 0.05634 0.00000 0.00575 -0.00641 0.00001 62 2S -0.00470 0.00002 0.51547 -0.57405 0.00008 63 2PX -0.27748 0.00000 -0.27183 0.40798 -0.00006 64 2PY -0.08925 0.00000 0.26116 -0.05024 -0.00004 65 2PZ -0.00003 0.67309 0.00000 0.00006 0.63082 66 3S -1.39259 -0.00002 -0.92713 1.03260 -0.00021 67 3PX -1.40998 -0.00002 0.96837 -1.19697 0.00012 68 3PY 0.27329 -0.00002 -0.58331 0.37859 0.00005 69 3PZ 0.00006 -0.59865 -0.00003 -0.00007 -0.77101 70 4XX -0.00675 0.00000 0.04292 -0.08300 0.00001 71 4YY -0.00410 0.00001 0.05213 -0.02288 0.00001 72 4ZZ -0.02405 0.00000 -0.01201 0.01339 0.00000 73 4XY 0.01622 -0.00001 -0.03477 0.00108 0.00000 74 4XZ 0.00000 -0.00727 0.00000 0.00000 0.02740 75 4YZ 0.00000 0.00318 0.00000 0.00000 -0.01936 76 10 N 1S 0.01389 0.00000 0.00153 0.00469 0.00000 77 2S -0.01476 -0.00001 -0.03041 -0.09316 0.00002 78 2PX -0.22658 -0.00001 -0.05417 0.00644 0.00000 79 2PY 0.02281 0.00002 0.02377 0.09217 -0.00002 80 2PZ 0.00000 -0.01345 0.00000 0.00001 0.05019 81 3S -0.31588 0.00002 0.10847 0.33260 -0.00003 82 3PX -1.07522 -0.00003 -0.11647 0.04942 -0.00001 83 3PY 0.13178 0.00000 -0.04324 -0.08688 -0.00001 84 3PZ -0.00001 0.11944 0.00000 0.00001 0.08941 85 4XX -0.00349 0.00001 0.00676 0.02108 0.00000 86 4YY 0.00590 0.00000 -0.01013 -0.03139 0.00001 87 4ZZ 0.00812 0.00000 -0.00432 -0.01324 0.00000 88 4XY -0.04744 0.00000 0.00285 0.00669 0.00000 89 4XZ 0.00000 0.00300 0.00000 0.00000 -0.00680 90 4YZ 0.00000 -0.02675 0.00000 0.00000 -0.03170 91 11 N 1S 0.02101 0.00000 0.00329 -0.00367 0.00000 92 2S -0.02226 0.00000 -0.06543 0.07288 -0.00001 93 2PX -0.01138 -0.00002 0.04248 -0.07955 0.00002 94 2PY -0.20712 -0.00002 -0.06223 -0.00450 0.00001 95 2PZ -0.00001 -0.01353 0.00001 0.00000 -0.03466 96 3S -0.47830 0.00001 0.23372 -0.26021 0.00003 97 3PX -0.02027 -0.00004 -0.09692 0.03206 0.00001 98 3PY -0.99494 -0.00006 -0.06058 -0.10644 0.00003 99 3PZ -0.00001 0.11955 0.00000 -0.00001 -0.06176 100 4XX -0.00909 0.00000 -0.01614 0.01860 0.00000 101 4YY 0.01273 0.00000 0.00889 -0.01052 0.00000 102 4ZZ 0.01230 0.00000 -0.00929 0.01036 0.00000 103 4XY -0.04426 0.00000 0.01631 -0.01751 0.00001 104 4XZ 0.00000 -0.02469 0.00000 0.00001 0.03358 105 4YZ 0.00000 0.01078 0.00000 0.00000 0.02386 106 12 N 1S -0.03483 0.00000 -0.00482 -0.00101 0.00000 107 2S 0.03697 0.00001 0.09582 0.02023 0.00000 108 2PX 0.07998 0.00003 0.06861 0.04715 -0.00002 109 2PY 0.09417 0.00001 0.06446 -0.03068 0.00002 110 2PZ 0.00000 -0.01350 0.00000 0.00000 -0.01551 111 3S 0.79247 0.00000 -0.34215 -0.07240 0.00002 112 3PX 0.42679 0.00004 -0.09168 0.05750 -0.00002 113 3PY 0.48144 -0.00002 -0.03505 -0.11184 0.00002 114 3PZ -0.00001 0.11949 0.00000 -0.00001 -0.02763 115 4XX -0.00841 -0.00001 0.01336 0.00337 0.00000 116 4YY 0.00240 0.00000 -0.00275 -0.00112 0.00000 117 4ZZ -0.02036 0.00000 0.01361 0.00288 0.00000 118 4XY -0.03959 0.00001 0.03053 0.00625 -0.00001 119 4XZ 0.00000 0.02168 0.00000 -0.00001 -0.03471 120 4YZ 0.00000 0.01598 0.00000 0.00000 0.03105 41 42 43 44 45 V V V V V Eigenvalues -- 0.47914 0.50085 0.55302 0.55305 0.63676 1 1 H 1S -0.00001 -0.25286 -0.00776 0.01250 0.15065 2 2S -0.00003 -0.28063 -0.10767 0.17459 0.01830 3 3PX 0.00000 -0.00729 -0.00206 -0.00760 0.00165 4 3PY 0.00000 0.00319 -0.01243 -0.00489 -0.00071 5 3PZ -0.00243 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 -0.21800 0.06505 0.12063 -0.19149 7 2S 0.00003 -0.02051 0.14480 0.26770 0.13920 8 3PX 0.00000 0.01709 -0.01026 -0.01658 0.00028 9 3PY 0.00000 0.01261 -0.00544 -0.01338 0.00024 10 3PZ -0.01001 0.00000 0.00000 0.00000 0.00001 11 3 H 1S 0.00000 -0.25290 0.01461 0.00042 0.15067 12 2S 0.00000 -0.28071 0.20457 0.00591 0.01863 13 3PX 0.00000 0.00089 0.00105 -0.01423 -0.00021 14 3PY 0.00000 -0.00791 -0.00580 -0.00176 0.00179 15 3PZ -0.00071 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00001 -0.21800 0.07176 -0.11672 -0.19146 17 2S -0.00002 -0.02051 0.15957 -0.25914 0.13903 18 3PX 0.00000 -0.01947 0.01227 -0.01847 -0.00033 19 3PY 0.00000 0.00850 -0.00357 0.00917 0.00013 20 3PZ 0.00775 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00003 -0.25280 -0.00704 -0.01283 0.15066 22 2S 0.00007 -0.28033 -0.09760 -0.18034 0.01806 23 3PX 0.00000 0.00640 0.00524 -0.00821 -0.00144 24 3PY 0.00000 0.00473 -0.01181 0.00242 -0.00106 25 3PZ 0.00315 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00001 -0.21797 -0.13711 -0.00381 -0.19139 27 2S 0.00000 -0.02034 -0.30427 -0.00869 0.13905 28 3PX 0.00000 0.00237 0.00265 0.00199 0.00005 29 3PY 0.00000 -0.02110 -0.02404 -0.00045 -0.00035 30 3PZ 0.00226 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 -0.00500 0.01055 0.01952 0.08315 32 2S 0.00006 -0.50163 -0.35004 -0.64684 -0.48414 33 2PX 0.00000 -0.26679 0.52226 -0.05866 0.32003 34 2PY 0.00003 -0.19644 -0.51231 0.44181 0.23603 35 2PZ -0.89118 -0.00002 0.00000 0.00001 -0.00001 36 3S -0.00014 0.92039 0.31831 0.58687 0.39630 37 3PX -0.00004 0.57540 -0.55490 0.33858 -0.43774 38 3PY -0.00007 0.42421 0.78621 -0.39622 -0.32288 39 3PZ 1.08933 0.00001 0.00000 -0.00002 0.00001 40 4XX 0.00001 -0.06363 0.08229 -0.07212 0.04016 41 4YY 0.00000 -0.02445 -0.10011 0.03921 0.04567 42 4ZZ 0.00000 0.00381 -0.00989 -0.01827 -0.07303 43 4XY 0.00000 -0.07309 -0.04347 -0.00027 -0.01024 44 4XZ 0.03902 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.02532 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 -0.00501 -0.02216 -0.00062 0.08316 47 2S 0.00000 -0.50197 0.73512 0.02066 -0.48432 48 2PX -0.00001 -0.03711 -0.00443 -0.81629 0.04413 49 2PY 0.00000 0.32943 0.24536 -0.08483 -0.39537 50 2PZ 0.20121 0.00004 0.00002 0.00000 0.00000 51 3S 0.00000 0.92147 -0.66735 -0.01869 0.39665 52 3PX 0.00003 0.08000 -0.03528 1.08611 -0.06070 53 3PY 0.00000 -0.71082 0.03808 0.12349 0.54146 54 3PZ -0.24592 -0.00001 -0.00004 0.00001 -0.00002 55 4XX 0.00000 0.02055 0.00092 -0.02476 0.05202 56 4YY 0.00000 -0.10869 0.03649 0.02582 0.03378 57 4ZZ 0.00000 0.00384 0.02076 0.00058 -0.07304 58 4XY 0.00000 0.01699 -0.00838 0.12557 0.00244 59 4XZ 0.00776 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.01142 0.00001 0.00000 0.00000 -0.00001 61 9 B 1S 0.00000 -0.00501 0.01165 -0.01890 0.08316 62 2S -0.00002 -0.50146 -0.38583 0.62636 -0.48421 63 2PX 0.00000 0.30387 -0.39721 0.01853 -0.36440 64 2PY -0.00004 -0.13247 -0.58933 -0.47777 0.15951 65 2PZ 0.69011 0.00001 -0.00001 0.00000 -0.00001 66 3S 0.00004 0.92036 0.35010 -0.56833 0.39594 67 3PX 0.00000 -0.65571 0.35197 0.26259 0.49862 68 3PY 0.00006 0.28616 0.86237 0.51092 -0.21788 69 3PZ -0.84348 0.00000 0.00003 0.00001 0.00000 70 4XX 0.00000 -0.08909 0.05316 0.06989 0.03655 71 4YY 0.00000 0.00099 -0.07280 -0.03799 0.04925 72 4ZZ 0.00000 0.00384 -0.01092 0.01770 -0.07306 73 4XY 0.00000 0.05611 0.08309 0.03226 0.00785 74 4XZ 0.03543 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00870 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 -0.01481 -0.05579 -0.00156 -0.03827 77 2S 0.00000 0.06859 0.19349 0.00542 0.27907 78 2PX 0.00001 0.00573 0.01234 -0.00944 0.03480 79 2PY 0.00000 -0.05086 -0.10715 -0.00410 -0.30903 80 2PZ -0.01103 -0.00001 -0.00002 -0.00001 -0.00002 81 3S -0.00001 0.01269 -0.36312 -0.01025 -0.50672 82 3PX 0.00000 0.00442 0.01149 0.14373 -0.03683 83 3PY 0.00000 -0.03902 -0.14021 0.01224 0.32718 84 3PZ -0.01974 0.00000 0.00000 0.00000 0.00001 85 4XX 0.00000 0.03185 -0.11767 -0.00533 -0.02101 86 4YY 0.00000 -0.04373 -0.02962 0.00119 -0.02958 87 4ZZ 0.00000 0.03480 0.09234 0.00259 0.09797 88 4XY 0.00000 0.00994 -0.01187 0.00986 0.00113 89 4XZ -0.04717 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00151 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 -0.01483 0.02923 -0.04751 -0.03828 92 2S 0.00001 0.06862 -0.10134 0.16477 0.27917 93 2PX 0.00001 -0.04689 0.04839 -0.08625 -0.28510 94 2PY 0.00000 0.02052 -0.03027 0.03204 0.12438 95 2PZ -0.03787 0.00001 -0.00001 0.00000 0.00001 96 3S -0.00002 0.01248 0.19043 -0.30933 -0.50706 97 3PX 0.00000 -0.03597 0.11661 -0.07948 0.30186 98 3PY 0.00001 0.01592 0.08287 0.11726 -0.13179 99 3PZ -0.06765 0.00000 0.00001 0.00000 -0.00001 100 4XX 0.00000 -0.03230 0.02814 -0.03308 -0.02831 101 4YY 0.00000 0.02033 0.04908 -0.09241 -0.02233 102 4ZZ 0.00000 0.03484 -0.04838 0.07866 0.09802 103 4XY 0.00000 0.03281 0.02614 -0.02892 0.00370 104 4XZ 0.00838 0.00000 0.00000 0.00000 0.00000 105 4YZ -0.03886 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 -0.01482 0.02650 0.04909 -0.03829 107 2S -0.00001 0.06858 -0.09190 -0.17024 0.27914 108 2PX 0.00001 0.04116 -0.03613 -0.07912 0.25023 109 2PY 0.00001 0.03038 -0.03729 -0.05260 0.18469 110 2PZ 0.04897 0.00002 -0.00002 -0.00002 0.00004 111 3S 0.00001 0.01262 0.17288 0.31942 -0.50697 112 3PX 0.00000 0.03154 -0.12901 -0.05896 -0.26515 113 3PY -0.00001 0.02343 0.06254 -0.12870 -0.19517 114 3PZ 0.08731 -0.00001 0.00000 0.00000 -0.00003 115 4XX 0.00000 -0.01740 0.03628 0.04895 -0.02660 116 4YY 0.00000 0.00547 0.03375 0.08069 -0.02406 117 4ZZ 0.00000 0.03483 -0.04389 -0.08126 0.09800 118 4XY 0.00000 -0.04273 -0.02647 -0.04244 -0.00487 119 4XZ 0.01557 0.00001 0.00000 0.00000 0.00000 120 4YZ 0.02943 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 V V V V V Eigenvalues -- 0.67010 0.76387 0.76397 0.79017 0.79019 1 1 H 1S 0.00006 -0.09315 -0.03407 0.00000 -0.00002 2 2S -0.00015 2.36713 0.86518 -0.00005 0.00037 3 3PX -0.01285 0.01957 0.00845 0.00000 0.00000 4 3PY -0.02943 -0.00969 -0.00058 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.01713 -0.00521 6 2 H 1S -0.00009 -0.00307 -0.01701 -0.00001 -0.00001 7 2S 0.00012 0.01024 0.05705 -0.00001 0.00001 8 3PX 0.02862 -0.02022 -0.02081 0.00000 0.00000 9 3PY -0.03880 0.01881 -0.02123 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 -0.00869 -0.00814 11 3 H 1S 0.00004 0.07603 -0.06376 0.00000 -0.00001 12 2S -0.00003 -1.93267 1.61735 0.00020 -0.00020 13 3PX 0.03191 0.00392 0.00066 0.00000 0.00000 14 3PY 0.00358 -0.01747 0.01507 0.00000 0.00000 15 3PZ 0.00000 -0.00001 0.00000 -0.00405 0.01743 16 4 H 1S -0.00009 0.01618 0.00595 0.00000 0.00000 17 2S 0.00008 -0.05436 -0.01969 0.00001 0.00001 18 3PX 0.01930 -0.02187 -0.01974 0.00000 0.00000 19 3PY 0.04419 0.01986 -0.01960 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.01139 -0.00347 21 5 H 1S 0.00006 0.01707 0.09764 -0.00001 -0.00002 22 2S 0.00021 -0.43367 -2.48241 -0.00007 0.00020 23 3PX -0.01906 0.00499 0.01808 0.00000 0.00000 24 3PY 0.02584 -0.00004 0.01399 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 -0.01307 -0.01223 26 6 H 1S -0.00007 -0.01341 0.01102 0.00000 -0.00002 27 2S -0.00001 0.04508 -0.03719 0.00000 0.00001 28 3PX -0.04791 -0.02011 -0.01885 0.00000 0.00000 29 3PY -0.00538 0.02068 -0.02137 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 -0.00269 0.01159 31 7 B 1S 0.00002 0.00409 0.02347 0.00000 0.00000 32 2S -0.00017 0.17641 1.00882 0.00004 0.00007 33 2PX -0.42392 -0.33393 -0.37267 0.00001 -0.00003 34 2PY 0.57489 0.29974 -0.37041 -0.00002 0.00004 35 2PZ 0.00002 0.00002 0.00000 0.05010 0.04689 36 3S 0.00009 -0.43871 -2.50765 -0.00016 -0.00006 37 3PX 0.16211 1.21642 3.46187 0.00009 -0.00011 38 3PY -0.22055 -0.34477 2.77094 0.00017 -0.00024 39 3PZ -0.00001 -0.00002 -0.00007 -0.31073 -0.29060 40 4XX -0.08172 0.00190 0.04328 0.00000 0.00000 41 4YY 0.08174 -0.00324 -0.05088 -0.00002 0.00001 42 4ZZ -0.00002 -0.00045 -0.00261 0.00001 0.00000 43 4XY 0.02916 0.03207 0.17194 0.00000 -0.00002 44 4XZ 0.00000 0.00001 0.00000 -0.00772 0.01811 45 4YZ 0.00000 0.00000 -0.00001 0.02082 -0.01496 46 8 B 1S 0.00002 0.01828 -0.01531 0.00000 0.00001 47 2S -0.00001 0.78556 -0.65709 -0.00003 0.00023 48 2PX 0.71000 -0.32971 -0.30211 -0.00002 -0.00003 49 2PY 0.07970 0.37016 -0.37468 -0.00003 0.00008 50 2PZ 0.00002 -0.00003 0.00000 0.01552 -0.06685 51 3S -0.00006 -1.95290 1.63363 0.00015 -0.00043 52 3PX -0.27210 1.03209 0.45089 0.00002 0.00008 53 3PY -0.03054 -3.35552 2.95529 0.00034 -0.00044 54 3PZ -0.00001 0.00013 -0.00010 -0.09624 0.41449 55 4XX 0.01900 -0.12237 0.10073 0.00002 0.00000 56 4YY -0.01897 0.11641 -0.09581 -0.00001 0.00001 57 4ZZ -0.00002 -0.00197 0.00171 0.00000 0.00000 58 4XY -0.09633 -0.02696 0.03105 0.00000 -0.00001 59 4XZ 0.00002 -0.00002 -0.00001 -0.03003 -0.00793 60 4YZ 0.00000 0.00001 0.00000 -0.00529 0.00734 61 9 B 1S 0.00004 -0.02238 -0.00817 0.00000 0.00000 62 2S -0.00024 -0.96171 -0.35147 0.00007 0.00003 63 2PX -0.28606 -0.39292 -0.33368 0.00002 -0.00001 64 2PY -0.65467 0.33879 -0.31138 -0.00004 0.00003 65 2PZ -0.00004 0.00002 -0.00003 -0.06568 0.02004 66 3S 0.00023 2.39041 0.87364 -0.00007 0.00014 67 3PX 0.10962 3.73214 1.79634 -0.00007 0.00049 68 3PY 0.25101 -2.01000 0.25538 0.00005 -0.00029 69 3PZ 0.00001 -0.00004 0.00001 0.40711 -0.12391 70 4XX 0.06279 -0.09909 -0.03168 0.00000 -0.00001 71 4YY -0.06275 0.10632 0.03432 0.00002 0.00003 72 4ZZ -0.00004 0.00242 0.00090 -0.00001 0.00000 73 4XY 0.06717 0.12461 0.05045 -0.00001 0.00002 74 4XZ 0.00000 0.00000 0.00001 0.00371 -0.01418 75 4YZ -0.00001 0.00002 0.00000 -0.01154 -0.02642 76 10 N 1S -0.00002 0.01919 -0.01606 0.00000 0.00001 77 2S 0.00009 -0.10825 0.09071 0.00001 -0.00003 78 2PX -0.33737 -0.19938 -0.26582 0.00002 -0.00002 79 2PY -0.03800 -0.14438 0.07236 0.00001 -0.00002 80 2PZ 0.00001 0.00009 -0.00001 0.18669 -0.80361 81 3S -0.00016 -0.66409 0.55523 0.00005 -0.00015 82 3PX -0.22572 0.39088 0.62372 -0.00002 0.00004 83 3PY -0.02525 0.73811 -0.51111 -0.00006 0.00018 84 3PZ -0.00001 -0.00009 0.00000 -0.24336 1.04743 85 4XX 0.01528 0.00045 0.03100 0.00000 0.00000 86 4YY -0.01533 -0.06159 0.02014 0.00000 -0.00002 87 4ZZ 0.00004 0.02272 -0.01898 0.00000 0.00000 88 4XY -0.07773 -0.07417 -0.09695 0.00000 0.00000 89 4XZ 0.00000 -0.00001 -0.00001 -0.01108 -0.00720 90 4YZ 0.00000 0.00000 0.00000 -0.01042 0.03873 91 11 N 1S 0.00000 -0.02352 -0.00859 0.00000 0.00000 92 2S 0.00004 0.13261 0.04853 0.00000 0.00001 93 2PX 0.13582 0.18212 -0.07559 -0.00001 0.00002 94 2PY 0.31110 0.04555 -0.30904 -0.00006 0.00003 95 2PZ -0.00003 -0.00008 0.00009 -0.78930 0.24019 96 3S -0.00017 0.81296 0.29729 -0.00003 0.00004 97 3PX 0.09109 -0.87564 -0.00765 0.00004 -0.00006 98 3PY 0.20820 0.10751 0.75503 0.00012 -0.00006 99 3PZ 0.00001 0.00009 -0.00010 1.02876 -0.31309 100 4XX 0.05064 0.07794 -0.05609 -0.00001 0.00001 101 4YY -0.05065 -0.00315 0.08349 0.00001 0.00000 102 4ZZ 0.00002 -0.02780 -0.01019 0.00000 -0.00001 103 4XY 0.05420 0.01266 -0.08587 0.00000 0.00001 104 4XZ 0.00000 0.00000 0.00000 0.03391 -0.01557 105 4YZ 0.00000 0.00000 0.00000 -0.01879 -0.00627 106 12 N 1S -0.00002 0.00430 0.02466 0.00000 0.00000 107 2S 0.00012 -0.02430 -0.13916 -0.00002 -0.00002 108 2PX 0.20158 -0.17332 0.15960 0.00002 -0.00001 109 2PY -0.27312 0.28076 0.04625 0.00003 0.00005 110 2PZ 0.00001 -0.00006 0.00003 0.60266 0.56352 111 3S -0.00006 -0.14914 -0.85237 -0.00005 -0.00003 112 3PX 0.13485 0.30423 -0.78863 -0.00010 -0.00001 113 3PY -0.18289 -0.67325 -0.42449 -0.00009 -0.00014 114 3PZ -0.00001 0.00006 -0.00006 -0.78552 -0.73452 115 4XX -0.06597 0.09402 -0.06312 -0.00001 0.00001 116 4YY 0.06596 -0.10776 -0.01538 0.00000 -0.00001 117 4ZZ 0.00003 0.00511 0.02916 0.00000 -0.00001 118 4XY 0.02353 -0.04038 -0.01623 0.00000 -0.00001 119 4XZ -0.00001 0.00001 0.00000 0.01864 0.02761 120 4YZ 0.00001 -0.00001 0.00000 0.02436 0.00902 51 52 53 54 55 V V V V V Eigenvalues -- 0.83802 0.83803 0.87429 0.88028 0.88494 1 1 H 1S -0.09599 0.29036 -0.26862 -0.00020 -0.19592 2 2S 0.44084 -1.33337 1.68044 0.00118 1.09405 3 3PX 0.00331 -0.04488 0.03711 0.00002 0.00379 4 3PY -0.02978 0.01023 -0.01621 -0.00001 -0.00165 5 3PZ -0.00001 0.00000 0.00002 -0.04353 0.00001 6 2 H 1S 0.36956 0.41477 -0.38444 -0.00020 0.20894 7 2S -0.96705 -1.08520 0.58910 0.00013 -0.84288 8 3PX -0.06787 -0.08912 0.03618 0.00000 -0.07964 9 3PY -0.06355 -0.05372 0.02668 0.00000 -0.05872 10 3PZ 0.00001 0.00001 -0.00001 0.01187 0.00000 11 3 H 1S 0.29944 -0.06190 -0.26848 -0.00038 -0.19577 12 2S -1.37490 0.28410 1.68058 0.00196 1.09313 13 3PX -0.00030 -0.02769 -0.00453 0.00000 -0.00046 14 3PY -0.04697 0.00659 0.04024 0.00004 0.00410 15 3PZ 0.00000 0.00000 0.00002 -0.04353 0.00001 16 4 H 1S 0.17452 -0.52730 -0.38430 -0.00020 0.20924 17 2S -0.45675 1.37975 0.58824 0.00021 -0.84395 18 3PX 0.03445 -0.12256 -0.04113 -0.00001 0.09076 19 3PY -0.03011 0.04855 0.01797 0.00001 -0.03963 20 3PZ 0.00000 -0.00001 -0.00001 0.01187 0.00000 21 5 H 1S -0.20336 -0.22835 -0.26950 -0.00003 -0.19653 22 2S 0.93410 1.04858 1.68383 0.00053 1.09537 23 3PX -0.01337 -0.03942 -0.03266 -0.00001 -0.00336 24 3PY -0.03524 -0.00647 -0.02409 0.00000 -0.00248 25 3PZ 0.00000 0.00000 0.00003 -0.04353 0.00001 26 6 H 1S -0.54385 0.11265 -0.38424 -0.00020 0.20949 27 2S 1.42304 -0.29478 0.58803 0.00028 -0.84483 28 3PX 0.01224 -0.01729 0.00501 0.00000 -0.01106 29 3PY -0.13535 0.02638 -0.04459 -0.00002 0.09850 30 3PZ 0.00000 0.00000 -0.00001 0.01186 0.00000 31 7 B 1S -0.03008 -0.03380 0.01518 0.00003 0.02368 32 2S 0.21904 0.24574 0.65397 0.00041 0.50276 33 2PX 0.14875 0.16473 0.21852 0.00003 -0.06862 34 2PY 0.10733 0.12364 0.16114 0.00003 -0.05057 35 2PZ 0.00000 -0.00001 0.00000 -0.02516 0.00000 36 3S -0.86250 -0.96867 -1.64533 -0.00055 -0.30325 37 3PX -0.40075 -0.85526 -1.15320 -0.00037 -0.91917 38 3PY -0.71736 -0.25513 -0.85012 -0.00033 -0.67792 39 3PZ -0.00004 0.00001 0.00040 -0.54106 0.00015 40 4XX -0.10487 -0.06645 -0.07209 -0.00002 -0.01724 41 4YY -0.00717 -0.05944 0.02428 0.00005 0.02453 42 4ZZ 0.06607 0.07423 0.06542 0.00000 0.01878 43 4XY -0.07821 -0.10610 -0.18027 -0.00009 -0.07815 44 4XZ 0.00000 0.00000 0.00004 -0.05071 0.00000 45 4YZ 0.00000 -0.00001 0.00002 -0.03737 0.00001 46 8 B 1S 0.04432 -0.00916 0.01530 -0.00001 0.02377 47 2S -0.32240 0.06668 0.65330 0.00050 0.50251 48 2PX -0.03065 0.00373 0.03035 0.00004 -0.00957 49 2PY 0.26839 -0.05578 -0.26935 -0.00030 0.08507 50 2PZ -0.00002 0.00001 0.00002 -0.02513 0.00000 51 3S 1.27057 -0.26273 -1.64106 -0.00155 -0.29971 52 3PX 0.03125 -0.46774 -0.15935 -0.00024 -0.12687 53 3PY -1.10433 0.17627 1.42201 0.00168 1.13402 54 3PZ 0.00002 -0.00003 0.00021 -0.54109 0.00000 55 4XX -0.02945 0.01418 0.13550 0.00009 0.07286 56 4YY 0.19451 -0.04832 -0.18294 -0.00018 -0.06534 57 4ZZ -0.09732 0.02012 0.06517 0.00008 0.01861 58 4XY -0.03801 -0.03324 0.04195 0.00002 0.01822 59 4XZ 0.00001 0.00000 0.00000 -0.00702 0.00000 60 4YZ -0.00001 0.00000 -0.00001 0.06260 -0.00001 61 9 B 1S -0.01420 0.04296 0.01528 0.00001 0.02375 62 2S 0.10351 -0.31284 0.65377 0.00045 0.50222 63 2PX -0.08027 0.23964 -0.24828 -0.00015 0.07830 64 2PY 0.03235 -0.10550 0.10843 0.00007 -0.03416 65 2PZ 0.00000 -0.00001 0.00001 -0.02511 0.00000 66 3S -0.40736 1.23204 -1.64287 -0.00102 -0.30023 67 3PX 0.15081 -1.03560 1.31058 0.00091 1.04703 68 3PY -0.53678 0.29647 -0.57165 -0.00050 -0.45622 69 3PZ -0.00007 0.00000 0.00031 -0.54113 0.00008 70 4XX -0.07670 0.14857 -0.13463 -0.00010 -0.04431 71 4YY 0.02381 0.01144 0.08713 0.00007 0.05177 72 4ZZ 0.03119 -0.09435 0.06519 0.00004 0.01865 73 4XY 0.00501 -0.10450 0.13835 0.00008 0.06008 74 4XZ 0.00000 0.00000 -0.00003 0.05772 0.00000 75 4YZ 0.00000 0.00001 0.00001 -0.02522 0.00001 76 10 N 1S -0.03054 0.00632 0.00416 0.00001 0.02596 77 2S 0.19400 -0.04020 0.02815 0.00003 -0.09792 78 2PX -0.08764 -0.16999 -0.01537 0.00004 0.05436 79 2PY 0.44378 -0.11306 0.13458 0.00004 -0.48674 80 2PZ -0.00006 -0.00001 0.00040 -0.58044 0.00014 81 3S -0.23491 0.04870 -0.44256 -0.00029 -0.31579 82 3PX 0.14609 0.23737 -0.02816 -0.00017 -0.14591 83 3PY -0.82244 0.20041 0.25754 0.00025 1.30833 84 3PZ 0.00008 0.00002 -0.00064 0.96252 -0.00021 85 4XX 0.10598 -0.01962 0.05295 0.00004 0.00370 86 4YY -0.20505 0.04012 -0.12552 -0.00006 0.02697 87 4ZZ 0.08027 -0.01662 0.04921 0.00003 -0.02711 88 4XY 0.03839 -0.01985 0.02346 0.00001 -0.00306 89 4XZ 0.00000 0.00000 0.00000 0.00078 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00693 -0.00001 91 11 N 1S 0.00981 -0.02961 0.00416 0.00001 0.02596 92 2S -0.06221 0.18804 0.02812 0.00001 -0.09765 93 2PX -0.20314 0.37726 0.12394 0.00003 -0.44864 94 2PY -0.10332 -0.22840 -0.05469 0.00009 0.19553 95 2PZ -0.00006 0.00000 0.00035 -0.58042 0.00009 96 3S 0.07502 -0.22740 -0.44262 -0.00033 -0.31607 97 3PX 0.34570 -0.70768 0.23810 0.00023 1.20624 98 3PY 0.12217 0.39967 -0.10227 -0.00042 -0.52540 99 3PZ 0.00008 0.00000 -0.00058 0.96252 -0.00015 100 4XX 0.04336 -0.15518 -0.09852 -0.00006 0.02342 101 4YY -0.01157 0.05913 0.02591 0.00002 0.00729 102 4ZZ -0.02574 0.07782 0.04923 0.00003 -0.02706 103 4XY -0.05093 0.12804 0.07755 0.00004 -0.01004 104 4XZ 0.00000 -0.00001 0.00000 -0.00637 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00278 0.00000 106 12 N 1S 0.02076 0.02328 0.00414 0.00001 0.02594 107 2S -0.13174 -0.14791 0.02841 -0.00002 -0.09747 108 2PX 0.32881 0.20346 -0.10919 0.00000 0.39369 109 2PY 0.07048 0.30333 -0.08074 0.00006 0.29023 110 2PZ -0.00007 -0.00004 0.00031 -0.58036 0.00005 111 3S 0.15925 0.17912 -0.44262 -0.00036 -0.31637 112 3PX -0.57305 -0.40742 -0.20800 -0.00030 -1.05871 113 3PY -0.17794 -0.51846 -0.15284 -0.00041 -0.78017 114 3PZ 0.00010 0.00005 -0.00052 0.96245 -0.00010 115 4XX 0.05818 0.08017 -0.06335 -0.00004 0.01883 116 4YY 0.00915 -0.00463 -0.00922 0.00000 0.01182 117 4ZZ -0.05453 -0.06121 0.04926 0.00003 -0.02698 118 4XY 0.12182 0.13143 -0.10102 -0.00006 0.01299 119 4XZ -0.00001 -0.00001 0.00000 0.00560 -0.00001 120 4YZ 0.00000 -0.00001 0.00000 0.00414 -0.00001 56 57 58 59 60 V V V V V Eigenvalues -- 0.88911 0.88912 1.02090 1.07218 1.07221 1 1 H 1S -0.44904 -0.37478 0.00023 0.23337 -0.50721 2 2S 1.32484 1.10442 -0.00004 0.05188 -0.11330 3 3PX 0.03512 0.03117 0.00339 -0.01125 0.03035 4 3PY -0.01784 -0.01062 0.00779 0.01104 -0.01043 5 3PZ 0.00001 -0.00001 0.00000 0.00001 0.00000 6 2 H 1S 0.25135 -0.09200 -0.00005 0.04660 0.06580 7 2S -0.89094 0.32643 0.00000 -0.00073 -0.00117 8 3PX -0.05992 0.01994 -0.03458 -0.06539 0.01935 9 3PY -0.04284 0.01843 0.04693 0.06206 -0.06383 10 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 11 3 H 1S -0.10079 0.57632 0.00003 -0.55566 0.05186 12 2S 0.29823 -1.70015 0.00007 -0.12454 0.01167 13 3PX -0.00448 0.00503 -0.00844 -0.00335 0.00646 14 3PY 0.00838 -0.05022 -0.00095 0.03487 -0.00257 15 3PZ 0.00001 -0.00001 0.00000 -0.00002 0.00001 16 4 H 1S -0.20574 -0.17158 -0.00002 0.03354 -0.07345 17 2S 0.72783 0.60839 0.00024 -0.00069 0.00116 18 3PX -0.05592 -0.04511 -0.02334 0.05002 -0.00461 19 3PY 0.02220 0.02238 -0.05343 0.08600 0.05153 20 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 21 5 H 1S 0.54873 -0.20080 -0.00027 0.32310 0.45556 22 2S -1.61649 0.59108 0.00027 0.07208 0.10194 23 3PX 0.03793 -0.01613 0.00503 0.01342 0.02525 24 3PY 0.02951 -0.00774 -0.00686 0.01616 0.01417 25 3PZ 0.00001 -0.00001 0.00000 0.00000 -0.00001 26 6 H 1S -0.04613 0.26388 -0.00004 -0.08048 0.00742 27 2S 0.16275 -0.93426 0.00003 0.00150 -0.00016 28 3PX -0.00163 -0.00916 0.05786 0.01308 0.10738 29 3PY -0.01368 0.07664 0.00649 -0.02594 0.01462 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 31 7 B 1S 0.06501 -0.02383 0.00004 -0.03675 -0.05187 32 2S -0.34707 0.12673 0.00036 -0.43019 -0.60716 33 2PX -0.21374 0.07000 0.22558 -0.12546 0.12506 34 2PY -0.15207 0.06679 -0.30575 0.20524 -0.11924 35 2PZ 0.00002 0.00000 -0.00002 0.00001 -0.00001 36 3S 2.45290 -0.89792 0.00116 -0.80444 -1.13629 37 3PX 0.40322 -0.70268 0.96689 -0.46248 -0.13120 38 3PY 0.67319 0.50749 -1.31149 0.17268 -0.46230 39 3PZ 0.00007 -0.00010 -0.00004 0.00003 0.00002 40 4XX 0.14562 0.05518 -0.20559 0.03179 -0.02000 41 4YY 0.06415 -0.13199 0.20564 -0.10199 -0.07914 42 4ZZ -0.12719 0.04656 -0.00001 0.01786 0.02526 43 4XY 0.00884 -0.04185 0.07317 0.12503 0.19955 44 4XZ 0.00000 -0.00001 0.00002 0.00005 -0.00017 45 4YZ 0.00000 -0.00001 -0.00003 -0.00008 0.00017 46 8 B 1S -0.01185 0.06816 0.00000 0.06332 -0.00589 47 2S 0.06455 -0.36555 0.00000 0.74133 -0.06899 48 2PX -0.00723 -0.03299 -0.37773 0.02293 0.29083 49 2PY -0.04928 0.27350 -0.04246 0.03952 0.02930 50 2PZ 0.00000 -0.00004 -0.00001 -0.00003 0.00002 51 3S -0.45051 2.57608 -0.00022 1.38632 -0.12938 52 3PX -0.87585 -0.06462 -1.62007 0.09821 0.49602 53 3PY 0.03729 -0.77602 -0.18193 -0.45576 0.09934 54 3PZ 0.00007 -0.00007 -0.00003 0.00003 0.00001 55 4XX 0.00775 0.09408 0.04773 0.26663 -0.03354 56 4YY -0.04616 0.12609 -0.04774 -0.14557 0.02229 57 4ZZ 0.02334 -0.13359 0.00001 -0.03084 0.00287 58 4XY -0.11728 -0.02588 -0.24227 0.05843 0.03871 59 4XZ 0.00001 0.00000 -0.00004 -0.00011 0.00027 60 4YZ -0.00001 -0.00002 0.00000 0.00007 0.00001 61 9 B 1S -0.05308 -0.04442 -0.00002 -0.02654 0.05779 62 2S 0.28513 0.23684 -0.00011 -0.31061 0.67644 63 2PX -0.20003 -0.16028 0.15208 0.09314 0.07977 64 2PY 0.07826 0.08084 0.34820 0.25076 0.09934 65 2PZ 0.00000 0.00001 0.00003 0.00004 0.00000 66 3S -2.00722 -1.67509 -0.00118 -0.58087 1.26540 67 3PX 0.31989 0.72380 0.65194 0.36276 -0.30231 68 3PY -0.75506 0.42013 1.49317 0.34451 0.36406 69 3PZ 0.00008 -0.00010 0.00007 0.00003 0.00001 70 4XX -0.14687 -0.02064 0.15788 0.06126 -0.06429 71 4YY -0.02461 -0.12266 -0.15794 -0.11194 0.17471 72 4ZZ 0.10407 0.08690 0.00001 0.01290 -0.02812 73 4XY -0.04000 0.07540 0.16875 -0.04739 0.17694 74 4XZ -0.00001 0.00002 0.00001 0.00002 -0.00009 75 4YZ 0.00001 -0.00002 0.00003 0.00012 -0.00022 76 10 N 1S -0.00257 0.01487 0.00000 0.00007 0.00000 77 2S 0.04000 -0.23008 0.00005 -0.33928 0.03158 78 2PX 0.45023 0.10971 -0.38130 -0.06504 -0.45258 79 2PY 0.09803 -0.26114 -0.04283 0.19680 -0.06987 80 2PZ 0.00009 -0.00012 0.00002 0.00003 0.00001 81 3S -0.05021 0.28606 -0.00023 0.30539 -0.02863 82 3PX -1.49390 -0.32800 1.96456 0.20252 1.93716 83 3PY -0.27008 0.55546 0.22080 -0.17299 0.23610 84 3PZ -0.00014 0.00021 -0.00005 -0.00006 -0.00003 85 4XX 0.00924 -0.05508 -0.01674 -0.06122 -0.00270 86 4YY -0.01151 0.06794 0.01673 -0.07157 0.01502 87 4ZZ 0.01178 -0.06753 0.00001 -0.00036 0.00005 88 4XY 0.00480 -0.01581 0.08499 0.00551 0.04205 89 4XZ 0.00000 0.00000 -0.00001 -0.00005 0.00014 90 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 91 11 N 1S -0.01157 -0.00971 0.00000 0.00000 0.00005 92 2S 0.17922 0.14984 0.00025 0.14227 -0.30986 93 2PX 0.31338 0.01951 0.15374 -0.24493 0.09290 94 2PY 0.18872 -0.39816 0.35212 -0.34835 -0.24959 95 2PZ 0.00009 -0.00010 -0.00004 0.00002 0.00001 96 3S -0.22311 -0.18534 -0.00045 -0.12870 0.27961 97 3PX -0.81430 0.11961 -0.79199 0.78748 0.16406 98 3PY -0.72011 1.23524 -1.81362 1.59759 0.81928 99 3PZ -0.00014 0.00016 0.00010 -0.00008 -0.00004 100 4XX -0.03756 -0.03299 -0.05535 0.05459 -0.05291 101 4YY 0.02751 0.02468 0.05541 0.00110 -0.06833 102 4ZZ 0.05263 0.04392 0.00003 0.00017 -0.00037 103 4XY 0.04254 0.03358 -0.05921 0.02466 0.01697 104 4XZ 0.00000 0.00000 0.00001 -0.00001 -0.00007 105 4YZ 0.00000 0.00001 0.00002 0.00005 -0.00011 106 12 N 1S 0.01421 -0.00521 0.00000 -0.00001 -0.00004 107 2S -0.21942 0.08036 -0.00022 0.19717 0.27807 108 2PX 0.30380 0.18278 0.22790 0.31712 -0.02376 109 2PY 0.02531 -0.40811 -0.30926 -0.23174 0.31220 110 2PZ 0.00009 -0.00011 0.00002 0.00002 0.00001 111 3S 0.27173 -0.09925 0.00023 -0.17840 -0.25089 112 3PX -0.76688 -0.69061 -1.17435 -1.03982 0.54287 113 3PY 0.09109 1.28460 1.59259 1.21891 -1.00532 114 3PZ -0.00014 0.00017 -0.00005 -0.00006 0.00000 115 4XX 0.02322 -0.01033 0.07207 0.06891 0.03515 116 4YY -0.01101 0.00586 -0.07214 0.00824 0.07364 117 4ZZ -0.06435 0.02356 -0.00001 0.00025 0.00033 118 4XY 0.06637 -0.02363 -0.02574 -0.00660 0.01286 119 4XZ -0.00001 0.00000 0.00002 0.00005 -0.00010 120 4YZ -0.00001 0.00001 -0.00002 -0.00005 0.00011 61 62 63 64 65 V V V V V Eigenvalues -- 1.09347 1.11082 1.12903 1.20956 1.20960 1 1 H 1S 0.00038 0.54662 -0.00045 0.00002 -0.00005 2 2S 0.00017 -0.07473 0.00003 -0.00001 -0.00004 3 3PX -0.00002 -0.05836 0.00005 0.00000 0.00001 4 3PY 0.00001 0.02547 -0.00001 0.00001 0.00001 5 3PZ 0.00001 -0.00006 -0.07769 -0.14387 0.08160 6 2 H 1S -0.00006 -0.32832 0.00011 -0.00011 -0.00006 7 2S -0.00004 -0.09503 -0.00002 -0.00012 -0.00004 8 3PX -0.00005 0.00555 -0.00001 -0.00001 0.00001 9 3PY 0.00007 0.00405 -0.00001 0.00000 -0.00002 10 3PZ 0.00001 -0.00009 -0.09801 -0.03228 -0.01895 11 3 H 1S -0.00017 0.54682 -0.00039 -0.00002 0.00008 12 2S -0.00008 -0.07454 0.00008 -0.00002 0.00006 13 3PX -0.00001 0.00711 0.00000 0.00001 0.00001 14 3PY 0.00001 -0.06328 0.00004 0.00000 -0.00002 15 3PZ 0.00000 -0.00006 -0.07773 0.00128 -0.16539 16 4 H 1S 0.00010 -0.32830 0.00025 0.00010 -0.00005 17 2S 0.00008 -0.09504 0.00007 0.00009 0.00000 18 3PX 0.00000 -0.00632 0.00001 -0.00001 0.00000 19 3PY -0.00002 0.00270 -0.00001 0.00001 -0.00001 20 3PZ -0.00001 -0.00008 -0.09801 0.03256 -0.01845 21 5 H 1S -0.00020 0.54646 -0.00050 0.00000 -0.00002 22 2S -0.00009 -0.07486 -0.00002 0.00004 0.00000 23 3PX -0.00001 0.05123 -0.00005 0.00001 0.00000 24 3PY -0.00001 0.03779 -0.00003 -0.00001 0.00001 25 3PZ -0.00001 -0.00007 -0.07771 0.14259 0.08381 26 6 H 1S -0.00005 -0.32829 0.00042 0.00000 0.00009 27 2S -0.00004 -0.09519 0.00019 0.00002 0.00003 28 3PX -0.00006 0.00074 0.00000 0.00001 0.00000 29 3PY -0.00001 -0.00680 0.00000 0.00000 0.00000 30 3PZ -0.00001 -0.00007 -0.09799 -0.00030 0.03745 31 7 B 1S 0.00002 0.03123 -0.00003 -0.00001 0.00000 32 2S 0.00026 0.45695 -0.00043 -0.00010 0.00000 33 2PX -0.00007 -0.46825 0.00044 0.00006 0.00000 34 2PY 0.00009 -0.34560 0.00031 0.00001 0.00001 35 2PZ -0.00001 -0.00001 -0.01871 0.15781 0.09274 36 3S 0.00048 0.41497 -0.00029 -0.00001 0.00008 37 3PX 0.00016 -0.53328 0.00052 0.00002 -0.00014 38 3PY 0.00018 -0.39351 0.00048 -0.00014 0.00017 39 3PZ 0.00005 0.00016 0.19087 -0.19056 -0.11203 40 4XX -0.00001 0.06089 -0.00009 0.00001 0.00003 41 4YY 0.00003 0.07484 -0.00006 0.00000 -0.00001 42 4ZZ 0.00000 -0.07177 0.00009 -0.00001 -0.00002 43 4XY -0.00007 -0.02616 0.00002 0.00002 0.00000 44 4XZ -0.25478 -0.00027 -0.34188 0.50737 0.15637 45 4YZ 0.34526 -0.00022 -0.25228 0.24462 0.33607 46 8 B 1S 0.00002 0.03117 -0.00002 0.00000 0.00000 47 2S 0.00022 0.45633 -0.00030 0.00004 -0.00002 48 2PX -0.00022 -0.06502 0.00004 0.00001 0.00001 49 2PY -0.00002 0.57816 -0.00041 0.00002 0.00001 50 2PZ 0.00001 -0.00005 -0.01871 0.00141 -0.18303 51 3S 0.00041 0.41357 -0.00041 0.00007 -0.00009 52 3PX -0.00035 -0.07411 0.00011 0.00015 -0.00002 53 3PY -0.00024 0.65907 -0.00043 0.00000 0.00016 54 3PZ 0.00001 0.00009 0.19087 -0.00170 0.22101 55 4XX 0.00007 0.09075 -0.00008 0.00001 0.00001 56 4YY -0.00005 0.04482 0.00005 0.00000 0.00008 57 4ZZ 0.00000 -0.07169 -0.00001 -0.00001 -0.00008 58 4XY -0.00001 0.00603 -0.00004 0.00000 -0.00002 59 4XZ 0.42638 -0.00005 -0.04747 0.20529 -0.07007 60 4YZ 0.04790 0.00032 0.42233 0.01808 0.63817 61 9 B 1S -0.00004 0.03121 -0.00003 0.00001 0.00000 62 2S -0.00048 0.45672 -0.00037 0.00008 0.00006 63 2PX 0.00000 0.53325 -0.00044 0.00006 0.00002 64 2PY 0.00004 -0.23306 0.00017 0.00001 -0.00001 65 2PZ 0.00002 -0.00003 -0.01871 -0.15923 0.09029 66 3S -0.00089 0.41448 -0.00034 0.00002 0.00015 67 3PX 0.00046 0.60751 -0.00048 0.00005 0.00003 68 3PY -0.00005 -0.26551 0.00037 0.00008 0.00019 69 3PZ 0.00001 0.00013 0.19090 0.19228 -0.10908 70 4XX 0.00007 0.05178 -0.00005 0.00001 0.00001 71 4YY -0.00011 0.08387 -0.00005 0.00003 0.00000 72 4ZZ -0.00001 -0.07173 0.00004 -0.00004 -0.00001 73 4XY -0.00009 0.02002 -0.00006 -0.00002 0.00002 74 4XZ -0.17174 0.00030 0.38932 0.55247 -0.21855 75 4YZ -0.39319 -0.00017 -0.17006 -0.13045 0.29099 76 10 N 1S 0.00000 0.03119 -0.00002 0.00000 0.00001 77 2S -0.00014 0.01843 0.00005 -0.00003 0.00027 78 2PX 0.00024 0.00380 0.00001 0.00001 0.00000 79 2PY 0.00007 -0.03279 0.00012 0.00002 0.00001 80 2PZ 0.00005 0.00008 0.07494 -0.00012 0.01228 81 3S 0.00018 -0.96073 0.00059 0.00004 -0.00077 82 3PX -0.00092 -0.11967 0.00012 0.00014 0.00003 83 3PY -0.00008 1.06186 -0.00129 -0.00002 -0.00005 84 3PZ -0.00007 -0.00024 -0.31887 -0.00006 0.00880 85 4XX -0.00002 0.07620 -0.00006 -0.00001 0.00005 86 4YY -0.00004 -0.08886 0.00011 0.00000 0.00007 87 4ZZ -0.00001 0.03995 -0.00004 0.00000 0.00000 88 4XY -0.00002 0.02168 -0.00002 0.00002 0.00000 89 4XZ 0.22517 0.00003 0.02569 -0.17418 -0.01683 90 4YZ 0.02526 -0.00016 -0.22866 -0.02066 0.13770 91 11 N 1S 0.00000 0.03120 -0.00003 0.00001 -0.00001 92 2S 0.00030 0.01815 -0.00003 0.00011 -0.00014 93 2PX -0.00006 -0.02994 0.00004 0.00006 0.00002 94 2PY 0.00007 0.01322 0.00004 -0.00003 0.00001 95 2PZ 0.00002 0.00005 0.07484 0.01070 -0.00605 96 3S -0.00040 -0.96040 0.00085 -0.00042 0.00031 97 3PX -0.00014 0.97849 -0.00081 -0.00020 0.00004 98 3PY -0.00021 -0.42838 0.00029 0.00014 -0.00002 99 3PZ -0.00005 -0.00022 -0.31880 0.00763 -0.00428 100 4XX 0.00006 -0.06391 0.00006 0.00004 -0.00004 101 4YY 0.00006 0.05116 -0.00005 0.00001 -0.00003 102 4ZZ 0.00001 0.03993 -0.00004 0.00001 0.00000 103 4XY -0.00002 0.07167 -0.00006 -0.00001 0.00000 104 4XZ -0.09071 -0.00017 -0.21090 0.07591 -0.12375 105 4YZ -0.20761 0.00009 0.09214 -0.12761 -0.11248 106 12 N 1S 0.00000 0.03119 -0.00003 -0.00001 0.00000 107 2S -0.00016 0.01800 -0.00009 -0.00005 -0.00007 108 2PX 0.00013 0.02624 0.00003 0.00008 0.00001 109 2PY -0.00025 0.01947 0.00006 0.00005 0.00003 110 2PZ 0.00001 0.00001 0.07485 -0.01059 -0.00623 111 3S 0.00022 -0.96019 0.00106 0.00025 0.00019 112 3PX -0.00076 -0.85922 0.00041 -0.00029 -0.00009 113 3PY 0.00098 -0.63443 0.00026 -0.00020 -0.00015 114 3PZ -0.00002 -0.00021 -0.31881 -0.00759 -0.00438 115 4XX 0.00001 -0.03141 0.00001 -0.00001 -0.00003 116 4YY -0.00007 0.01860 -0.00003 -0.00001 0.00000 117 4ZZ -0.00001 0.03994 -0.00004 -0.00001 -0.00001 118 4XY -0.00002 -0.09336 0.00007 -0.00002 0.00000 119 4XZ -0.13450 0.00017 0.18521 0.04346 0.14630 120 4YZ 0.18232 0.00014 0.13661 0.14253 -0.08001 66 67 68 69 70 V V V V V Eigenvalues -- 1.24710 1.24713 1.30853 1.30856 1.31030 1 1 H 1S 0.05474 0.05040 0.00007 0.00017 -0.01652 2 2S -0.21331 -0.19598 0.00011 0.00068 -0.14099 3 3PX -0.02981 0.01585 0.00000 -0.00001 0.00165 4 3PY -0.04577 0.05700 0.00003 0.00001 -0.00073 5 3PZ 0.00001 0.00003 0.00966 -0.00360 0.00000 6 2 H 1S 0.13299 -0.59467 0.00020 0.00112 -0.23797 7 2S 0.10343 -0.46216 0.00051 0.00190 -0.38257 8 3PX 0.02434 -0.02667 0.00001 0.00005 -0.00833 9 3PY -0.01869 -0.02786 0.00002 0.00003 -0.00613 10 3PZ -0.00002 -0.00003 0.15461 0.12813 0.00091 11 3 H 1S -0.07098 0.02217 0.00006 0.00013 -0.01669 12 2S 0.27666 -0.08674 0.00020 0.00067 -0.14076 13 3PX 0.02233 0.07586 0.00003 0.00002 -0.00020 14 3PY 0.01425 0.00485 0.00000 -0.00001 0.00181 15 3PZ -0.00004 0.00002 -0.00173 0.01016 0.00005 16 4 H 1S 0.44855 0.41246 0.00048 0.00125 -0.23781 17 2S 0.34877 0.32054 0.00066 0.00198 -0.38250 18 3PX -0.03445 -0.01524 -0.00002 -0.00005 0.00947 19 3PY -0.00726 0.03095 0.00000 0.00002 -0.00415 20 3PZ -0.00002 0.00005 -0.18828 0.06980 0.00006 21 5 H 1S 0.01619 -0.07258 0.00000 0.00013 -0.01668 22 2S -0.06318 0.28292 0.00035 0.00078 -0.14129 23 3PX 0.04824 0.00071 0.00001 0.00002 -0.00147 24 3PY -0.06093 -0.02107 -0.00001 0.00000 -0.00110 25 3PZ -0.00001 -0.00001 -0.00794 -0.00659 -0.00004 26 6 H 1S -0.58136 0.18210 0.00042 0.00117 -0.23820 27 2S -0.45160 0.14151 0.00064 0.00192 -0.38279 28 3PX 0.00483 0.02996 0.00001 0.00001 -0.00116 29 3PY 0.03791 -0.00835 -0.00002 -0.00005 0.01029 30 3PZ -0.00001 0.00003 0.03368 -0.19799 -0.00095 31 7 B 1S 0.00682 -0.03047 0.00002 0.00008 -0.01645 32 2S 0.10579 -0.47302 0.00030 0.00126 -0.25685 33 2PX 0.09441 0.19858 -0.00014 -0.00065 0.12576 34 2PY -0.20696 0.08468 -0.00017 -0.00048 0.09271 35 2PZ 0.00001 -0.00003 0.00849 0.00704 0.00005 36 3S -0.12251 0.54705 0.00258 0.00728 -1.41038 37 3PX 0.81001 -0.29180 -0.00113 -0.00327 0.62195 38 3PY -0.88730 -0.54721 -0.00103 -0.00246 0.45854 39 3PZ 0.00000 -0.00002 0.11535 0.09568 0.00063 40 4XX -0.05837 -0.05757 -0.00005 -0.00014 0.02366 41 4YY 0.07758 -0.02855 0.00011 0.00031 -0.05923 42 4ZZ -0.02378 0.10637 -0.00008 -0.00030 0.06498 43 4XY 0.02367 0.00775 -0.00025 -0.00080 0.15491 44 4XZ -0.00002 -0.00002 0.12746 -0.33445 -0.00147 45 4YZ -0.00002 0.00003 -0.35856 0.29929 0.00095 46 8 B 1S -0.02979 0.00934 0.00003 0.00008 -0.01646 47 2S -0.46245 0.14503 0.00043 0.00133 -0.25723 48 2PX 0.09071 0.20911 0.00006 -0.00004 0.01735 49 2PY -0.19640 0.08823 0.00028 0.00082 -0.15530 50 2PZ -0.00001 0.00000 0.00185 -0.01087 -0.00006 51 3S 0.53608 -0.16795 0.00214 0.00703 -1.40936 52 3PX 0.30273 1.18064 0.00023 -0.00024 0.08608 53 3PY 0.58518 -0.04021 0.00121 0.00383 -0.76668 54 3PZ 0.00005 -0.00001 0.02512 -0.14772 -0.00063 55 4XX -0.04885 -0.00160 0.00022 0.00080 -0.15469 56 4YY -0.03529 0.02799 -0.00018 -0.00062 0.11915 57 4ZZ 0.10394 -0.03258 -0.00010 -0.00033 0.06506 58 4XY 0.02398 0.07838 0.00014 0.00022 -0.03603 59 4XZ -0.00007 -0.00025 0.55641 0.11086 0.00143 60 4YZ 0.00017 -0.00011 0.08667 -0.12964 -0.00051 61 9 B 1S 0.02299 0.02113 0.00003 0.00009 -0.01646 62 2S 0.35674 0.32805 0.00049 0.00134 -0.25710 63 2PX 0.08335 0.20075 0.00030 0.00079 -0.14316 64 2PY -0.20495 0.09560 -0.00003 -0.00031 0.06241 65 2PZ 0.00002 0.00001 -0.01036 0.00384 0.00000 66 3S -0.41259 -0.37958 0.00193 0.00701 -1.41011 67 3PX -0.71850 0.00530 0.00103 0.00361 -0.70754 68 3PY -0.59085 0.98110 -0.00009 -0.00146 0.30875 69 3PZ -0.00002 0.00000 -0.14051 0.05216 0.00005 70 4XX -0.00478 0.06814 -0.00010 -0.00039 0.07763 71 4YY 0.06970 -0.00842 0.00015 0.00055 -0.11315 72 4ZZ -0.08017 -0.07374 -0.00011 -0.00031 0.06505 73 4XY -0.03732 0.04324 0.00022 0.00063 -0.11896 74 4XZ -0.00001 -0.00014 -0.04368 0.25986 0.00123 75 4YZ 0.00005 -0.00008 0.23560 0.47043 0.00274 76 10 N 1S -0.06587 0.02064 0.00012 0.00036 -0.07086 77 2S -0.91858 0.28775 0.00171 0.00528 -1.04022 78 2PX 0.04644 0.02241 0.00001 0.00000 0.00261 79 2PY -0.31833 0.10390 0.00007 0.00011 -0.02302 80 2PZ 0.00002 0.00000 0.01257 -0.07399 -0.00035 81 3S 3.27265 -1.02535 -0.00580 -0.01785 3.49670 82 3PX 0.01450 0.46949 0.00007 -0.00019 0.03625 83 3PY 1.08973 -0.28810 0.00045 0.00177 -0.32357 84 3PZ -0.00007 0.00005 0.03423 -0.20108 -0.00098 85 4XX -0.12822 0.02417 0.00038 0.00124 -0.24017 86 4YY -0.30768 0.11237 0.00027 0.00077 -0.15245 87 4ZZ -0.02394 0.00752 0.00010 0.00029 -0.05772 88 4XY 0.04793 0.06616 0.00005 0.00007 -0.01153 89 4XZ 0.00000 0.00008 -0.19507 0.00530 -0.00028 90 4YZ -0.00001 0.00006 0.03546 -0.33658 -0.00164 91 11 N 1S 0.05083 0.04673 0.00013 0.00037 -0.07083 92 2S 0.70895 0.65155 0.00192 0.00533 -1.03980 93 2PX 0.21777 0.21958 0.00008 0.00015 -0.02111 94 2PY -0.12128 -0.06740 -0.00001 -0.00007 0.00919 95 2PZ 0.00001 0.00003 -0.07041 0.02612 0.00002 96 3S -2.52567 -2.32152 -0.00651 -0.01804 3.49520 97 3PX -0.88774 -0.56905 0.00041 0.00146 -0.29907 98 3PY 0.05173 0.61437 -0.00019 -0.00058 0.13058 99 3PZ -0.00006 0.00002 -0.19116 0.07084 0.00008 100 4XX 0.18471 0.23839 0.00036 0.00086 -0.16564 101 4YY 0.15163 0.07078 0.00039 0.00115 -0.22679 102 4ZZ 0.01853 0.01701 0.00009 0.00030 -0.05773 103 4XY -0.09972 -0.01838 0.00004 0.00019 -0.03817 104 4XZ -0.00004 0.00013 -0.31882 0.03596 -0.00032 105 4YZ 0.00002 0.00004 0.06617 -0.21277 -0.00097 106 12 N 1S 0.01509 -0.06738 0.00008 0.00035 -0.07081 107 2S 0.21060 -0.93956 0.00124 0.00504 -1.03961 108 2PX -0.03860 0.26937 0.00003 -0.00008 0.01864 109 2PY -0.07146 0.18898 0.00001 -0.00007 0.01363 110 2PZ 0.00001 -0.00007 0.05781 0.04794 0.00033 111 3S -0.74992 3.34758 -0.00417 -0.01705 3.49445 112 3PX 0.46249 -0.83128 -0.00056 -0.00138 0.26204 113 3PY -0.21089 -0.73652 -0.00038 -0.00102 0.19350 114 3PZ -0.00006 0.00011 0.15699 0.13006 0.00096 115 4XX -0.00769 -0.26646 0.00018 0.00085 -0.18291 116 4YY 0.10756 -0.17934 0.00025 0.00103 -0.20945 117 4ZZ 0.00552 -0.02453 0.00009 0.00030 -0.05769 118 4XY 0.04728 -0.10401 -0.00015 -0.00029 0.04965 119 4XZ 0.00006 0.00007 -0.28355 -0.08648 -0.00088 120 4YZ 0.00000 0.00000 -0.05640 -0.24807 -0.00134 71 72 73 74 75 V V V V V Eigenvalues -- 1.42167 1.42175 1.49852 1.66269 1.74471 1 1 H 1S 0.34446 -0.09068 0.21074 0.00006 -0.15201 2 2S 0.68692 -0.18083 -0.04309 -0.00023 0.17067 3 3PX -0.06564 0.02992 -0.01700 0.08134 0.01933 4 3PY 0.03715 0.01920 0.00744 0.18625 -0.01471 5 3PZ 0.00002 0.00003 0.00000 0.00000 0.00001 6 2 H 1S -0.23208 -0.23456 0.09486 0.00018 0.01872 7 2S -0.35437 -0.35803 0.21207 0.00019 -0.05481 8 3PX 0.00577 -0.01911 -0.00689 -0.02059 0.04339 9 3PY -0.02181 0.01179 -0.00504 0.02789 -0.03128 10 3PZ 0.00000 0.00000 0.00001 0.00000 -0.00002 11 3 H 1S -0.09364 0.34345 0.21144 0.00008 0.07892 12 2S -0.18678 0.68524 -0.04246 -0.00011 -0.08884 13 3PX 0.02695 0.01633 0.00209 -0.20213 0.23762 14 3PY 0.02357 -0.07349 -0.01858 -0.02272 0.01436 15 3PZ 0.00001 0.00002 -0.00001 0.00000 0.00001 16 4 H 1S 0.31911 -0.08422 0.09476 -0.00012 -0.03872 17 2S 0.48727 -0.12842 0.21185 -0.00009 0.11369 18 3PX -0.00744 0.01420 0.00784 -0.01388 0.03064 19 3PY 0.01146 0.02500 -0.00338 -0.03179 -0.01465 20 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 21 5 H 1S -0.25060 -0.25304 0.21087 0.00000 0.07320 22 2S -0.49992 -0.50437 -0.04298 0.00018 -0.08215 23 3PX -0.03106 -0.05711 0.01492 0.12074 0.15373 24 3PY -0.04987 -0.01540 0.01107 -0.16365 -0.18926 25 3PZ -0.00001 0.00001 0.00000 0.00000 -0.00002 26 6 H 1S -0.08675 0.31835 0.09508 0.00001 0.02011 27 2S -0.13243 0.48582 0.21260 -0.00005 -0.05888 28 3PX 0.02799 0.00901 -0.00096 0.03440 0.05134 29 3PY 0.00627 -0.01046 0.00847 0.00386 -0.01191 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 31 7 B 1S 0.00558 0.00562 0.03264 -0.00001 0.02381 32 2S 0.11382 0.11512 0.08800 -0.00006 0.01991 33 2PX 0.07850 0.27869 -0.01426 0.04168 -0.03480 34 2PY 0.26682 -0.00142 -0.01064 -0.05660 0.11077 35 2PZ -0.00001 -0.00001 0.00001 0.00000 0.00000 36 3S -1.27907 -1.29023 -0.41987 0.00073 -0.48468 37 3PX 1.06386 1.38555 0.09825 0.03228 -0.00118 38 3PY 1.11174 0.69838 0.07208 -0.04474 0.42396 39 3PZ 0.00001 -0.00008 -0.00001 -0.00001 0.00003 40 4XX 0.15002 -0.14953 -0.23902 0.37791 0.32378 41 4YY -0.22328 0.07611 -0.24929 -0.37770 -0.56628 42 4ZZ 0.01396 0.01349 0.57085 -0.00019 0.26921 43 4XY 0.08095 0.18913 0.02010 -0.13489 -0.10066 44 4XZ -0.00003 0.00002 0.00004 -0.00001 -0.00003 45 4YZ -0.00007 0.00004 0.00001 0.00001 -0.00001 46 8 B 1S 0.00210 -0.00765 0.03263 0.00002 0.02563 47 2S 0.04263 -0.15594 0.08785 0.00000 0.02176 48 2PX -0.21774 -0.09584 -0.00198 -0.06977 -0.10202 49 2PY -0.10782 0.29491 0.01806 -0.00787 -0.05209 50 2PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 51 3S -0.47809 1.75366 -0.41814 -0.00035 -0.52153 52 3PX -0.29213 -0.32896 0.01346 -0.05492 -0.30148 53 3PY -0.60297 2.05438 -0.11912 -0.00641 -0.30591 54 3PZ -0.00001 -0.00016 0.00003 -0.00001 0.00000 55 4XX -0.01077 0.22649 -0.26150 -0.08788 -0.08305 56 4YY -0.01677 -0.12587 -0.22680 0.08769 -0.17782 57 4ZZ 0.00537 -0.01933 0.57090 0.00021 0.28965 58 4XY -0.25261 -0.02283 -0.00454 0.44536 -0.50883 59 4XZ 0.00007 0.00003 -0.00002 -0.00001 0.00005 60 4YZ -0.00004 -0.00004 0.00009 0.00000 0.00001 61 9 B 1S -0.00765 0.00201 0.03264 0.00001 -0.04944 62 2S -0.15640 0.04129 0.08795 0.00002 -0.04185 63 2PX 0.25485 -0.16487 0.01612 0.02812 0.07261 64 2PY -0.17696 -0.17766 -0.00717 0.06446 -0.02885 65 2PZ -0.00001 -0.00001 0.00000 0.00000 -0.00001 66 3S 1.75715 -0.46214 -0.42037 -0.00040 1.00614 67 3PX 1.87127 -0.64557 -0.11222 0.02174 0.48037 68 3PY -0.91996 -0.10863 0.04875 0.05096 -0.20098 69 3PZ -0.00007 -0.00010 0.00001 0.00002 -0.00002 70 4XX -0.10532 -0.14049 -0.23186 -0.28995 0.19165 71 4YY 0.20552 0.11440 -0.25649 0.28978 0.31165 72 4ZZ -0.01869 0.00465 0.57086 0.00017 -0.55880 73 4XY 0.09775 -0.20575 -0.01551 -0.31014 0.09281 74 4XZ -0.00004 -0.00009 0.00001 0.00000 0.00001 75 4YZ 0.00006 0.00009 -0.00003 0.00000 0.00009 76 10 N 1S 0.01397 -0.05117 -0.00175 0.00002 0.01784 77 2S 0.24062 -0.88124 0.22190 -0.00003 -0.20624 78 2PX 0.25587 0.02391 0.00930 -0.46094 -0.03948 79 2PY -0.07607 0.38697 -0.08281 -0.05172 0.18234 80 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00001 81 3S -0.77485 2.83747 -0.02363 -0.00030 -0.33355 82 3PX -0.11768 0.21176 0.02615 0.59157 0.29831 83 3PY 0.54462 -2.02142 -0.23353 0.06651 0.01392 84 3PZ 0.00002 0.00002 0.00000 -0.00001 -0.00002 85 4XX 0.08489 -0.28478 -0.02809 0.02216 0.00953 86 4YY 0.01188 -0.06975 -0.05847 -0.02213 -0.00209 87 4ZZ -0.00960 0.03546 0.25516 -0.00003 -0.10070 88 4XY -0.02610 -0.03798 0.00402 -0.11232 -0.07846 89 4XZ -0.00001 0.00001 0.00000 0.00000 -0.00001 90 4YZ 0.00000 0.00001 0.00000 0.00000 0.00002 91 11 N 1S -0.05131 0.01351 -0.00169 0.00001 -0.03445 92 2S -0.88335 0.23228 0.22290 0.00007 0.39807 93 2PX 0.37667 0.00637 -0.07678 0.18555 -0.32820 94 2PY -0.09363 0.26617 0.03366 0.42499 0.14385 95 2PZ 0.00000 -0.00002 0.00001 -0.00001 0.00001 96 3S 2.84518 -0.74865 -0.02707 -0.00024 0.64408 97 3PX -1.87323 0.46945 -0.21298 -0.23798 0.03120 98 3PY 0.80182 -0.26658 0.09308 -0.54596 -0.02151 99 3PZ -0.00004 0.00007 -0.00002 0.00001 -0.00002 100 4XX -0.10722 0.00455 -0.05380 0.07321 -0.01830 101 4YY -0.24834 0.08906 -0.03233 -0.07318 0.00398 102 4ZZ 0.03578 -0.00958 0.25504 0.00001 0.19436 103 4XY -0.10143 0.00140 0.01332 0.07833 0.01668 104 4XZ 0.00000 0.00000 0.00000 0.00001 0.00002 105 4YZ 0.00003 -0.00002 0.00000 0.00000 0.00000 106 12 N 1S 0.03736 0.03770 -0.00170 -0.00002 0.01660 107 2S 0.64339 0.64867 0.22266 0.00006 -0.19198 108 2PX 0.33171 0.11972 0.06720 0.27530 -0.15040 109 2PY 0.01962 0.31116 0.04989 -0.37316 -0.08706 110 2PZ -0.00001 -0.00002 0.00002 0.00001 -0.00001 111 3S -2.07183 -2.08971 -0.02629 0.00051 -0.30999 112 3PX -1.21814 -1.18061 0.18767 -0.35294 0.19573 113 3PY -0.84659 -0.92157 0.13833 0.47952 -0.23478 114 3PZ 0.00006 0.00010 -0.00003 -0.00001 0.00004 115 4XX 0.12642 0.08522 -0.04777 -0.09534 0.07207 116 4YY 0.13240 0.17595 -0.03846 0.09527 -0.06522 117 4ZZ -0.02586 -0.02641 0.25508 0.00013 -0.09364 118 4XY -0.09783 -0.08361 -0.01733 0.03401 -0.01393 119 4XZ -0.00001 0.00000 0.00000 0.00001 0.00002 120 4YZ -0.00001 -0.00003 0.00000 -0.00001 0.00003 76 77 78 79 80 V V V V V Eigenvalues -- 1.74473 1.80263 1.80269 1.84793 1.84798 1 1 H 1S 0.00326 -0.38762 0.03573 0.00008 0.00007 2 2S -0.00403 1.38592 -0.12793 -0.00016 -0.00006 3 3PX -0.11171 0.06401 -0.07701 -0.00002 -0.00003 4 3PY -0.25456 -0.04576 -0.15861 0.00000 -0.00002 5 3PZ -0.00002 0.00001 0.00002 0.07217 -0.16815 6 2 H 1S -0.03398 -0.12997 -0.18371 0.00012 0.00022 7 2S 0.09962 0.06291 0.08898 0.00006 0.00013 8 3PX -0.00734 0.01630 -0.00950 0.00000 0.00001 9 3PY -0.04016 -0.02008 0.01575 -0.00001 -0.00002 10 3PZ 0.00002 -0.00005 -0.00004 0.19305 0.25825 11 3 H 1S 0.13011 0.16283 -0.35342 0.00003 0.00004 12 2S -0.14600 -0.58210 1.26407 -0.00010 -0.00007 13 3PX -0.14068 -0.15614 -0.08131 -0.00001 -0.00004 14 3PY -0.03614 -0.05008 0.06150 -0.00002 -0.00001 15 3PZ 0.00000 0.00002 -0.00001 -0.18160 0.02161 16 4 H 1S 0.00074 0.22412 -0.02068 -0.00003 -0.00010 17 2S -0.00232 -0.10850 0.01006 -0.00003 -0.00006 18 3PX -0.02388 0.00305 0.01248 0.00000 0.00002 19 3PY -0.05294 0.00180 0.02899 0.00001 0.00005 20 3PZ -0.00001 0.00003 0.00003 0.12706 -0.29636 21 5 H 1S -0.13327 0.22477 0.31777 0.00002 -0.00006 22 2S 0.14976 -0.80381 -1.13645 -0.00013 -0.00002 23 3PX 0.06281 -0.04979 0.11150 0.00000 -0.00001 24 3PY -0.12001 0.14267 -0.04483 0.00002 -0.00001 25 3PZ 0.00001 -0.00003 -0.00002 0.10958 0.14655 26 6 H 1S 0.03338 -0.09411 0.20439 0.00010 -0.00004 27 2S -0.09724 0.04560 -0.09915 0.00006 -0.00003 28 3PX -0.02668 0.02866 0.01297 0.00003 0.00006 29 3PY -0.03219 0.00232 0.00336 0.00001 0.00000 30 3PZ 0.00000 0.00002 0.00000 -0.32022 0.03809 31 7 B 1S -0.04335 0.05161 0.07303 0.00001 0.00003 32 2S -0.03691 0.36880 0.52141 -0.00001 0.00010 33 2PX -0.09083 -0.13267 -0.17143 0.00002 0.00001 34 2PY 0.00802 -0.08195 -0.13755 -0.00002 0.00000 35 2PZ 0.00000 0.00002 0.00002 -0.08324 -0.11135 36 3S 0.88207 -1.00713 -1.42433 -0.00014 -0.00049 37 3PX -0.47923 1.39892 1.50537 0.00019 0.00021 38 3PY -0.11960 0.56570 1.44059 0.00014 0.00016 39 3PZ 0.00000 0.00002 -0.00002 -0.17448 -0.23325 40 4XX 0.43163 -0.47000 -0.07100 -0.00003 -0.00006 41 4YY 0.00955 0.13251 -0.40643 0.00000 -0.00016 42 4ZZ -0.48982 0.41701 0.58994 0.00005 0.00028 43 4XY -0.18094 0.01938 -0.18422 0.00002 0.00025 44 4XZ -0.00003 -0.00002 0.00001 0.40234 0.04445 45 4YZ 0.00005 -0.00004 -0.00004 -0.19874 0.40329 46 8 B 1S 0.04229 0.03741 -0.08123 0.00000 -0.00001 47 2S 0.03569 0.26703 -0.58013 -0.00006 -0.00005 48 2PX 0.07200 -0.02665 0.02072 0.00002 0.00006 49 2PY -0.05914 0.11019 -0.24354 0.00001 0.00001 50 2PZ 0.00001 -0.00001 0.00000 0.13800 -0.01642 51 3S -0.86048 -0.72965 1.58459 0.00000 0.00015 52 3PX 0.25042 0.53317 -0.06566 0.00000 -0.00001 53 3PY -0.41988 -1.00528 2.30594 -0.00011 -0.00002 54 3PZ 0.00003 0.00002 -0.00012 0.28913 -0.03440 55 4XX -0.35747 -0.14319 0.12061 0.00000 0.00013 56 4YY -0.07306 -0.10141 0.41039 0.00003 -0.00005 57 4ZZ 0.47801 0.30224 -0.65615 -0.00001 -0.00010 58 4XY 0.27800 0.38053 0.13949 0.00003 0.00010 59 4XZ -0.00008 0.00007 0.00008 -0.09651 -0.48680 60 4YZ 0.00004 0.00001 -0.00005 0.33239 -0.09552 61 9 B 1S 0.00104 -0.08905 0.00823 -0.00002 -0.00003 62 2S 0.00095 -0.63584 0.05868 -0.00009 -0.00011 63 2PX 0.04869 -0.24606 0.01643 0.00000 0.00003 64 2PY 0.11548 0.10593 -0.02412 0.00000 0.00003 65 2PZ 0.00000 -0.00001 -0.00001 -0.05480 0.12776 66 3S -0.02162 1.73674 -0.16042 0.00021 0.00036 67 3PX 0.14539 2.32640 -0.03006 -0.00010 0.00010 68 3PY 0.36232 -0.96980 0.51262 0.00004 -0.00006 69 3PZ 0.00004 -0.00006 -0.00005 -0.11490 0.26765 70 4XX 0.37360 0.40072 0.22733 -0.00005 0.00001 71 4YY -0.38428 0.18145 -0.28106 0.00017 0.00017 72 4ZZ 0.01185 -0.71941 0.06643 -0.00015 -0.00022 73 4XY 0.40217 -0.08045 0.29013 0.00015 0.00019 74 4XZ 0.00003 -0.00001 -0.00003 -0.30731 0.21079 75 4YZ -0.00003 0.00010 0.00005 -0.36507 -0.30625 76 10 N 1S 0.02947 0.00024 -0.00053 0.00000 0.00000 77 2S -0.34075 0.14424 -0.31366 -0.00007 -0.00001 78 2PX -0.02277 0.31258 0.12839 0.00009 0.00021 79 2PY 0.30602 -0.01802 0.13006 0.00006 0.00001 80 2PZ 0.00001 -0.00001 0.00000 -0.02536 0.00301 81 3S -0.55060 -0.41677 0.90517 0.00013 0.00012 82 3PX -0.17589 0.01433 0.08124 0.00007 0.00006 83 3PY -0.05250 0.25709 -0.54591 -0.00029 0.00008 84 3PZ 0.00000 -0.00002 0.00000 0.57087 -0.06789 85 4XX -0.01815 0.02028 -0.07232 0.00002 -0.00001 86 4YY 0.03029 0.07936 -0.14415 -0.00002 0.00001 87 4ZZ -0.16622 -0.05455 0.11832 0.00000 0.00000 88 4XY 0.04209 0.04942 0.03576 0.00000 0.00000 89 4XZ 0.00000 -0.00003 -0.00001 0.07844 0.17667 90 4YZ 0.00000 0.00002 0.00001 -0.50118 0.08050 91 11 N 1S 0.00072 -0.00058 0.00004 0.00000 -0.00001 92 2S -0.00822 -0.34401 0.03179 -0.00003 -0.00004 93 2PX 0.01557 0.12804 0.12468 0.00000 0.00004 94 2PY 0.01707 -0.02181 0.31483 0.00002 0.00017 95 2PZ 0.00000 0.00000 -0.00001 0.01005 -0.02343 96 3S -0.01368 0.99245 -0.09104 0.00020 0.00027 97 3PX -0.13981 -0.55273 0.07001 0.00002 0.00016 98 3PY -0.31856 0.24606 0.02090 -0.00003 0.00001 99 3PZ 0.00003 -0.00007 -0.00004 -0.22648 0.52826 100 4XX 0.05831 -0.14624 0.05262 0.00000 0.00002 101 4YY -0.05793 -0.09106 -0.03073 0.00000 -0.00002 102 4ZZ -0.00407 0.12967 -0.01190 0.00000 -0.00001 103 4XY 0.06158 0.04273 0.03796 0.00001 -0.00004 104 4XZ -0.00003 0.00004 0.00004 0.25267 -0.40045 105 4YZ 0.00003 -0.00002 -0.00004 0.07606 0.25488 106 12 N 1S -0.03019 0.00033 0.00048 0.00000 0.00001 107 2S 0.34885 0.19957 0.28190 -0.00003 0.00000 108 2PX 0.24627 0.22358 -0.03340 0.00001 -0.00003 109 2PY 0.19521 -0.17982 0.21929 -0.00008 -0.00009 110 2PZ 0.00003 0.00001 0.00000 0.01528 0.02041 111 3S 0.56468 -0.57547 -0.81352 -0.00001 -0.00027 112 3PX 0.07336 -0.25945 -0.41531 0.00023 0.00034 113 3PY -0.15447 -0.23934 -0.27235 0.00011 0.00024 114 3PZ -0.00004 0.00009 0.00009 -0.34408 -0.46033 115 4XX 0.02541 0.03523 0.13771 -0.00001 -0.00002 116 4YY -0.03796 0.10241 0.05684 0.00001 0.00002 117 4ZZ 0.17033 -0.07523 -0.10635 0.00001 0.00002 118 4XY -0.03055 0.04415 0.03105 -0.00005 -0.00008 119 4XZ -0.00002 0.00005 0.00004 -0.33422 -0.26281 120 4YZ -0.00001 0.00005 0.00002 -0.06157 -0.33218 81 82 83 84 85 V V V V V Eigenvalues -- 1.91398 1.93276 1.93280 1.98903 2.14869 1 1 H 1S -0.00004 0.28474 -0.26072 -0.28823 -0.00001 2 2S 0.00015 -0.72010 0.65936 0.93537 -0.00003 3 3PX 0.00006 -0.11009 0.02330 0.10052 0.00000 4 3PY 0.00010 -0.05721 -0.12514 -0.04389 0.00001 5 3PZ 0.21254 0.00019 0.00017 -0.00005 0.07087 6 2 H 1S -0.00060 0.56458 0.17852 -0.44733 0.00003 7 2S -0.00031 0.33695 0.10647 -0.20925 0.00001 8 3PX 0.00010 -0.04027 -0.11184 0.07477 -0.00013 9 3PY -0.00003 -0.08930 0.10615 0.05515 0.00016 10 3PZ -0.28557 -0.00034 -0.00022 0.00012 0.00603 11 3 H 1S -0.00040 0.08324 0.37698 -0.28814 0.00004 12 2S 0.00102 -0.21050 -0.95351 0.93528 -0.00009 13 3PX 0.00004 -0.13610 0.04218 -0.01223 -0.00001 14 3PY 0.00013 -0.03823 -0.09918 0.10897 -0.00002 15 3PZ 0.21255 0.00015 0.00015 -0.00009 -0.12280 16 4 H 1S -0.00013 -0.43706 0.39975 -0.44712 0.00004 17 2S -0.00006 -0.26086 0.23855 -0.20914 0.00000 18 3PX -0.00007 -0.01759 0.10244 -0.08509 0.00003 19 3PY -0.00013 0.12496 0.08344 0.03718 0.00005 20 3PZ -0.28555 -0.00007 -0.00020 0.00007 0.00817 21 5 H 1S 0.00027 -0.36823 -0.11645 -0.28806 0.00000 22 2S -0.00060 0.93123 0.29461 0.93481 -0.00003 23 3PX 0.00003 -0.10674 0.05518 -0.08817 0.00002 24 3PY 0.00009 -0.02523 -0.12856 -0.06516 -0.00001 25 3PZ 0.21252 0.00005 0.00016 -0.00001 0.05220 26 6 H 1S 0.00043 -0.12789 -0.57841 -0.44678 -0.00002 27 2S 0.00023 -0.07631 -0.34503 -0.20910 0.00001 28 3PX -0.00008 0.15658 -0.02435 0.01034 0.00001 29 3PY 0.00005 -0.00188 -0.09079 -0.09225 0.00000 30 3PZ -0.28543 -0.00015 -0.00025 0.00000 -0.01432 31 7 B 1S -0.00001 0.02492 0.00784 0.02988 0.00000 32 2S 0.00012 0.04603 0.01439 0.88989 -0.00003 33 2PX 0.00000 0.10178 -0.16832 -0.25176 0.00001 34 2PY -0.00019 -0.04569 0.25741 -0.18571 0.00002 35 2PZ -0.17259 -0.00006 -0.00012 0.00001 -0.08865 36 3S -0.00002 0.08533 0.02738 0.11288 0.00005 37 3PX 0.00054 -0.93246 -0.27534 -0.97270 0.00003 38 3PY 0.00045 -0.67620 -0.24089 -0.71728 0.00001 39 3PZ -0.32628 -0.00006 -0.00022 0.00006 -0.01887 40 4XX -0.00015 0.02137 0.21757 0.08045 -0.00003 41 4YY 0.00030 -0.21110 -0.27737 -0.15101 0.00001 42 4ZZ -0.00019 0.20444 0.06441 -0.08907 0.00002 43 4XY -0.00044 0.68261 0.14057 0.43209 0.00001 44 4XZ 0.25931 0.00010 0.00023 -0.00002 -0.24121 45 4YZ 0.19127 -0.00002 0.00005 -0.00002 0.43203 46 8 B 1S 0.00003 -0.00563 -0.02552 0.02991 -0.00001 47 2S 0.00016 -0.01018 -0.04675 0.88995 -0.00025 48 2PX -0.00013 0.31114 -0.07533 -0.03502 0.00011 49 2PY -0.00005 0.04753 0.04812 0.31081 -0.00007 50 2PZ -0.17267 -0.00012 -0.00014 0.00004 0.20899 51 3S 0.00004 -0.01945 -0.08781 0.11284 -0.00032 52 3PX -0.00010 -0.00178 0.13847 -0.13502 0.00016 53 3PY 0.00121 -0.26226 -1.17146 1.20165 -0.00017 54 3PZ -0.32637 -0.00020 -0.00014 -0.00001 0.04433 55 4XX -0.00067 0.10793 0.70530 -0.41745 0.00004 56 4YY 0.00046 -0.06502 -0.51108 0.34675 0.00000 57 4ZZ 0.00022 -0.04628 -0.20945 -0.08884 0.00001 58 4XY -0.00025 0.26602 0.10602 -0.10045 0.00004 59 4XZ 0.03604 0.00018 0.00007 -0.00001 -0.06350 60 4YZ -0.32031 -0.00019 -0.00019 0.00005 0.14083 61 9 B 1S 0.00001 -0.01927 0.01762 0.02989 0.00000 62 2S 0.00014 -0.03519 0.03246 0.88977 0.00005 63 2PX -0.00008 0.12604 0.05945 0.28657 -0.00005 64 2PY -0.00028 0.18228 0.23319 -0.12528 -0.00011 65 2PZ -0.17260 -0.00014 -0.00012 0.00002 -0.12045 66 3S 0.00000 -0.06585 0.06051 0.11295 0.00015 67 3PX 0.00020 -0.82474 0.73791 1.10831 -0.00009 68 3PY 0.00000 0.33687 -0.34811 -0.48385 -0.00018 69 3PZ -0.32631 -0.00025 -0.00025 0.00003 -0.02561 70 4XX -0.00011 -0.13732 0.33489 0.23106 -0.00005 71 4YY 0.00009 0.28414 -0.46917 -0.30172 -0.00001 72 4ZZ 0.00000 -0.15829 0.14466 -0.08898 0.00004 73 4XY -0.00019 0.50395 -0.23757 -0.33200 -0.00004 74 4XZ -0.29529 -0.00017 -0.00025 0.00003 0.09981 75 4YZ 0.12902 0.00025 -0.00001 -0.00002 0.44028 76 10 N 1S 0.00000 0.00059 0.00270 0.01373 -0.00001 77 2S -0.00008 0.05891 0.26640 0.46624 -0.00001 78 2PX -0.00018 0.35074 -0.05258 0.01866 -0.00001 79 2PY 0.00010 -0.00800 -0.22023 -0.16694 -0.00002 80 2PZ -0.07367 -0.00005 -0.00005 0.00001 -0.04465 81 3S 0.00011 -0.13175 -0.59558 -1.46741 0.00016 82 3PX 0.00006 0.08860 -0.19664 -0.16789 -0.00010 83 3PY -0.00095 0.34638 1.49911 1.49352 -0.00001 84 3PZ 0.55927 0.00028 0.00049 -0.00003 -0.11614 85 4XX 0.00004 -0.00130 -0.03328 -0.11303 0.00003 86 4YY -0.00015 0.03731 0.19633 0.15153 0.00000 87 4ZZ 0.00010 -0.03086 -0.13967 0.01036 -0.00003 88 4XY 0.00003 -0.03599 -0.02333 -0.03472 0.00003 89 4XZ 0.03933 -0.00005 0.00003 0.00003 -0.08560 90 4YZ -0.34984 -0.00017 -0.00032 0.00001 0.11176 91 11 N 1S 0.00000 0.00205 -0.00186 0.01373 0.00000 92 2S 0.00009 0.20128 -0.18421 0.46621 -0.00006 93 2PX -0.00018 -0.05127 0.24008 -0.15407 0.00003 94 2PY -0.00031 0.28465 0.18171 0.06719 0.00001 95 2PZ -0.07369 -0.00005 -0.00006 0.00001 0.02572 96 3S -0.00026 -0.45015 0.41150 -1.46696 0.00015 97 3PX 0.00028 1.08181 -0.91932 1.37772 -0.00016 98 3PY -0.00022 -0.37732 0.50567 -0.60177 0.00000 99 3PZ 0.55938 0.00019 0.00032 -0.00008 0.06703 100 4XX 0.00005 0.10815 -0.12542 0.11159 0.00000 101 4YY -0.00003 0.01497 0.01277 -0.07298 0.00001 102 4ZZ -0.00002 -0.10550 0.09648 0.01031 -0.00002 103 4XY -0.00002 -0.08864 0.05271 -0.11503 0.00003 104 4XZ -0.32275 -0.00007 -0.00021 0.00010 0.20805 105 4YZ 0.14085 -0.00004 0.00007 0.00003 0.65006 106 12 N 1S 0.00000 -0.00264 -0.00083 0.01373 0.00000 107 2S 0.00025 -0.25999 -0.08231 0.46634 -0.00006 108 2PX 0.00027 -0.10364 -0.25446 0.13535 -0.00003 109 2PY -0.00004 -0.20976 0.23414 0.09979 0.00002 110 2PZ -0.07368 -0.00004 -0.00006 0.00001 0.01892 111 3S -0.00058 0.58117 0.18375 -1.46737 0.00019 112 3PX -0.00116 1.21072 0.30231 -1.21044 0.00042 113 3PY -0.00091 0.84452 0.37618 -0.89263 -0.00035 114 3PZ 0.55945 0.00052 0.00037 -0.00012 0.04933 115 4XX 0.00013 -0.10543 -0.06007 0.05943 0.00010 116 4YY 0.00001 -0.05369 0.00971 -0.02075 -0.00009 117 4ZZ -0.00012 0.13634 0.04310 0.01024 -0.00003 118 4XY 0.00018 -0.12807 -0.03096 0.14989 -0.00006 119 4XZ 0.28352 0.00035 0.00023 -0.00014 -0.40490 120 4YZ 0.20895 0.00030 0.00012 -0.00006 0.63518 86 87 88 89 90 V V V V V Eigenvalues -- 2.14874 2.29922 2.32516 2.33072 2.33072 1 1 H 1S 0.00001 0.00003 -0.00002 -0.15210 0.04317 2 2S -0.00008 -0.00001 0.00000 0.32904 -0.09316 3 3PX -0.00002 -0.02805 0.00012 0.18150 -0.00582 4 3PY -0.00002 -0.06409 0.00017 -0.04651 0.11803 5 3PZ -0.10115 0.00011 0.51111 0.00005 -0.00057 6 2 H 1S 0.00004 -0.00037 0.00106 0.38772 0.37617 7 2S 0.00003 0.00015 -0.00062 -0.23068 -0.22414 8 3PX 0.00005 0.28965 -0.00018 -0.30739 0.01346 9 3PY -0.00009 -0.39246 -0.00060 0.09956 -0.32604 10 3PZ 0.01295 0.00001 0.31452 0.00011 -0.00054 11 3 H 1S 0.00001 0.00004 -0.00033 0.03870 -0.15312 12 2S -0.00004 -0.00003 0.00072 -0.08373 0.33172 13 3PX 0.00003 0.06934 0.00004 0.11167 0.00612 14 3PY 0.00000 0.00774 0.00046 -0.03475 0.18789 15 3PZ -0.01079 -0.00005 0.51141 0.00007 -0.00130 16 4 H 1S -0.00002 0.00017 0.00014 -0.51989 0.14674 17 2S -0.00001 -0.00011 -0.00005 0.30942 -0.08756 18 3PX 0.00002 0.19537 -0.00022 -0.27234 -0.07985 19 3PY 0.00005 0.44713 -0.00067 0.00722 -0.36072 20 3PZ -0.01171 -0.00002 0.31459 -0.00030 -0.00082 21 5 H 1S 0.00001 -0.00004 0.00025 0.11325 0.11029 22 2S 0.00002 0.00001 -0.00061 -0.24529 -0.23834 23 3PX -0.00001 -0.04151 0.00018 0.15637 0.06104 24 3PY 0.00003 0.05618 0.00027 0.02000 0.14322 25 3PZ 0.11190 -0.00006 0.51132 -0.00086 -0.00123 26 6 H 1S 0.00001 0.00011 -0.00094 0.13259 -0.52431 27 2S 0.00000 -0.00004 0.00060 -0.07882 0.31186 28 3PX -0.00010 -0.48464 -0.00028 -0.37039 -0.06353 29 3PY -0.00001 -0.05441 -0.00046 0.02325 -0.26351 30 3PZ -0.00121 0.00001 0.31448 -0.00027 -0.00056 31 7 B 1S 0.00000 -0.00001 0.00007 0.02988 0.02910 32 2S -0.00006 -0.00001 -0.00036 -0.22926 -0.22377 33 2PX 0.00008 0.45420 0.00022 0.12421 0.10135 34 2PY -0.00010 -0.61573 0.00009 0.07038 0.09584 35 2PZ -0.19017 0.00001 -0.03433 0.00006 0.00007 36 3S 0.00005 0.00001 -0.00129 -0.62650 -0.61100 37 3PX 0.00004 0.51862 0.00116 0.12365 0.52311 38 3PY -0.00016 -0.70297 0.00010 0.51224 -0.04806 39 3PZ -0.04036 -0.00002 0.00209 0.00004 -0.00001 40 4XX -0.00002 -0.21218 -0.00011 0.06033 -0.04824 41 4YY 0.00006 0.21208 0.00031 0.01616 0.12218 42 4ZZ -0.00002 -0.00006 0.00048 0.23526 0.22952 43 4XY 0.00000 0.07576 -0.00027 -0.13562 -0.09355 44 4XZ 0.24337 -0.00007 -0.21410 0.00038 0.00051 45 4YZ -0.10459 0.00013 -0.15796 0.00022 0.00042 46 8 B 1S 0.00000 0.00001 -0.00009 0.01020 -0.04037 47 2S -0.00002 -0.00003 0.00066 -0.07867 0.31039 48 2PX -0.00008 -0.76028 -0.00010 0.02801 -0.01578 49 2PY -0.00003 -0.08541 0.00045 -0.04566 0.19108 50 2PZ 0.01836 0.00001 -0.03437 -0.00001 0.00008 51 3S -0.00001 -0.00004 0.00171 -0.21462 0.84792 52 3PX -0.00016 -0.86780 -0.00064 -0.45441 -0.17982 53 3PY -0.00008 -0.09748 0.00107 -0.18986 0.52934 54 3PZ 0.00390 -0.00002 0.00206 -0.00002 -0.00003 55 4XX -0.00002 0.04930 -0.00035 0.06548 -0.18660 56 4YY -0.00001 -0.04924 0.00022 -0.03935 0.08318 57 4ZZ 0.00003 0.00006 -0.00075 0.08042 -0.31800 58 4XY 0.00001 -0.24979 -0.00021 -0.07839 -0.05879 59 4XZ 0.53461 0.00000 -0.02968 -0.00002 0.00008 60 4YZ 0.07306 -0.00002 0.26439 0.00002 -0.00070 61 9 B 1S 0.00000 0.00003 0.00000 -0.04012 0.01140 62 2S -0.00007 0.00003 0.00012 0.30834 -0.08754 63 2PX 0.00003 0.30614 0.00004 0.17734 -0.04036 64 2PY 0.00017 0.70107 -0.00013 -0.07018 0.04316 65 2PZ 0.17187 -0.00003 -0.03432 -0.00001 0.00002 66 3S -0.00012 -0.00012 0.00010 0.84182 -0.23904 67 3PX -0.00006 0.34969 -0.00045 0.44323 -0.32773 68 3PY 0.00023 0.80073 -0.00102 -0.33816 -0.36733 69 3PZ 0.03651 0.00003 0.00211 -0.00004 -0.00006 70 4XX 0.00003 0.16281 -0.00016 0.02909 -0.06933 71 4YY -0.00006 -0.16280 0.00021 -0.13155 0.09818 72 4ZZ 0.00004 0.00013 -0.00009 -0.31618 0.08996 73 4XY 0.00005 0.17420 -0.00019 -0.13719 -0.02648 74 4XZ 0.23517 0.00000 0.24371 0.00002 -0.00030 75 4YZ 0.23645 -0.00009 -0.10647 0.00002 0.00015 76 10 N 1S 0.00000 -0.00001 -0.00004 0.00639 -0.02524 77 2S -0.00002 0.00003 -0.00100 0.13582 -0.53728 78 2PX -0.00001 -0.00973 0.00000 -0.01074 0.00496 79 2PY 0.00000 -0.00109 -0.00008 0.01529 -0.06452 80 2PZ -0.00393 0.00000 -0.03620 0.00003 0.00006 81 3S 0.00007 -0.00002 0.00281 -0.39080 1.54562 82 3PX 0.00030 1.60234 0.00024 0.31125 0.09660 83 3PY -0.00001 0.17986 -0.00029 0.07159 -0.13417 84 3PZ -0.01030 -0.00003 -0.11268 0.00010 0.00019 85 4XX 0.00003 0.06625 -0.00045 0.06418 -0.24716 86 4YY -0.00002 -0.06623 0.00100 -0.14139 0.55252 87 4ZZ -0.00002 -0.00005 -0.00065 0.09833 -0.38876 88 4XY -0.00007 -0.33550 -0.00017 0.01871 -0.10738 89 4XZ 0.81955 -0.00024 0.01004 0.00008 0.00000 90 4YZ 0.10277 -0.00001 -0.08955 0.00009 0.00017 91 11 N 1S 0.00000 0.00000 0.00002 -0.02497 0.00700 92 2S 0.00000 0.00008 0.00013 -0.53298 0.15081 93 2PX -0.00001 0.00395 0.00004 -0.05952 0.01274 94 2PY 0.00000 0.00894 -0.00005 0.02329 -0.01523 95 2PZ -0.03671 0.00001 -0.03623 0.00003 0.00010 96 3S -0.00001 -0.00028 -0.00055 1.53253 -0.43263 97 3PX -0.00006 -0.64528 0.00024 -0.09596 0.16323 98 3PY -0.00025 -1.47737 0.00038 0.13754 0.27191 99 3PZ -0.09556 0.00007 -0.11270 0.00010 0.00029 100 4XX 0.00004 0.21838 -0.00007 0.42682 -0.12604 101 4YY -0.00002 -0.21850 -0.00004 -0.12428 0.04073 102 4ZZ -0.00002 0.00010 0.00020 -0.38486 0.10827 103 4XY 0.00004 0.23387 0.00008 -0.34631 0.09211 104 4XZ 0.28134 -0.00001 -0.08263 0.00012 0.00023 105 4YZ 0.39630 0.00006 0.03604 -0.00005 -0.00005 106 12 N 1S -0.00001 -0.00001 0.00007 0.01865 0.01803 107 2S -0.00006 -0.00022 0.00109 0.39734 0.38605 108 2PX 0.00000 0.00585 -0.00013 -0.04224 -0.03309 109 2PY -0.00001 -0.00782 -0.00012 -0.02319 -0.03265 110 2PZ 0.04064 0.00000 -0.03621 -0.00001 0.00007 111 3S 0.00025 0.00060 -0.00344 -1.14307 -1.10922 112 3PX -0.00007 -0.95707 -0.00047 0.04926 -0.22333 113 3PY 0.00039 1.29731 -0.00005 -0.24622 0.12754 114 3PZ 0.10575 -0.00004 -0.11268 -0.00004 0.00020 115 4XX -0.00007 -0.28447 -0.00055 -0.19777 -0.20162 116 4YY 0.00007 0.28464 -0.00014 -0.02794 -0.01729 117 4ZZ -0.00001 -0.00021 0.00093 0.28725 0.27826 118 4XY -0.00001 0.10188 -0.00084 -0.33660 -0.32354 119 4XZ 0.29616 -0.00008 0.07258 0.00007 -0.00008 120 4YZ -0.21657 0.00008 0.05344 0.00006 -0.00006 91 92 93 94 95 V V V V V Eigenvalues -- 2.34732 2.34732 2.35658 2.37692 2.37694 1 1 H 1S -0.00007 0.00002 0.10166 -0.00248 0.00034 2 2S 0.00008 -0.00011 -0.09661 -0.39261 0.05412 3 3PX 0.00007 -0.00001 -0.18405 -0.08504 -0.00251 4 3PY 0.00004 0.00005 0.08015 0.03165 -0.03676 5 3PZ -0.54605 -0.55286 0.00015 0.00018 0.00014 6 2 H 1S 0.00031 0.00016 -0.28169 -0.12304 -0.15877 7 2S -0.00014 -0.00008 0.09327 0.21515 0.27722 8 3PX -0.00021 0.00000 0.16885 -0.22962 0.20909 9 3PY -0.00003 -0.00015 0.12587 0.34243 -0.24287 10 3PZ -0.30383 0.07932 0.00012 0.00003 0.00007 11 3 H 1S 0.00000 -0.00010 0.10200 0.00082 -0.00212 12 2S 0.00000 0.00022 -0.09675 0.14980 -0.36748 13 3PX 0.00011 -0.00003 0.02243 -0.03573 -0.00346 14 3PY -0.00002 0.00020 -0.19973 0.03095 -0.08602 15 3PZ -0.20577 0.74919 0.00040 0.00001 0.00017 16 4 H 1S -0.00037 0.00025 -0.28160 0.19913 -0.02763 17 2S 0.00015 -0.00015 0.09307 -0.34772 0.04804 18 3PX -0.00032 0.00010 -0.19274 -0.00081 -0.21071 19 3PY -0.00017 -0.00010 0.08494 -0.07734 -0.47150 20 3PZ 0.22067 0.22328 0.00008 -0.00005 0.00005 21 5 H 1S 0.00014 0.00000 0.10168 0.00143 0.00198 22 2S -0.00016 -0.00004 -0.09643 0.24322 0.31301 23 3PX 0.00018 -0.00005 0.16161 -0.06182 -0.04547 24 3PY 0.00010 0.00004 0.11903 -0.01113 -0.06001 25 3PZ 0.75167 -0.19657 -0.00010 -0.00017 -0.00007 26 6 H 1S -0.00015 -0.00020 -0.28089 -0.07554 0.18588 27 2S 0.00006 0.00016 0.09295 0.13229 -0.32503 28 3PX -0.00048 -0.00001 0.02327 -0.47829 -0.19859 29 3PY -0.00015 -0.00009 -0.20880 -0.06508 0.00589 30 3PZ 0.08304 -0.30286 0.00005 0.00003 -0.00001 31 7 B 1S 0.00003 0.00000 0.02463 -0.01621 -0.02086 32 2S -0.00059 0.00007 -0.43902 -0.52135 -0.67248 33 2PX 0.00033 0.00005 0.29797 0.53681 -0.18960 34 2PY 0.00005 -0.00015 0.21867 -0.49805 0.55423 35 2PZ -0.04107 0.01075 0.00000 -0.00001 0.00000 36 3S -0.00111 0.00002 -0.57377 -0.72040 -0.92859 37 3PX 0.00030 0.00028 0.10236 0.32197 -0.50378 38 3PY 0.00018 -0.00028 0.07508 -0.69412 0.35163 39 3PZ -0.05630 0.01470 0.00002 0.00000 0.00002 40 4XX -0.00005 -0.00008 -0.06593 -0.31761 0.25748 41 4YY 0.00007 0.00012 -0.06057 0.24558 -0.35050 42 4ZZ 0.00041 -0.00004 0.37550 0.08766 0.11355 43 4XY -0.00005 0.00001 -0.00868 0.26946 0.10918 44 4XZ -0.32754 0.07566 0.00006 0.00021 -0.00002 45 4YZ -0.23650 0.07540 0.00002 -0.00010 0.00009 46 8 B 1S 0.00000 -0.00003 0.02468 -0.00999 0.02449 47 2S 0.00001 0.00017 -0.44049 -0.32051 0.78745 48 2PX 0.00022 -0.00006 0.04171 0.84754 0.31839 49 2PY -0.00001 0.00016 -0.36778 0.01100 0.24305 50 2PZ 0.01125 -0.04097 0.00001 0.00000 0.00000 51 3S 0.00009 0.00043 -0.57670 -0.44262 1.08754 52 3PX -0.00024 -0.00004 0.01468 0.86269 0.38143 53 3PY 0.00001 0.00031 -0.12701 0.19197 -0.18999 54 3PZ 0.01542 -0.05616 0.00000 0.00002 -0.00002 55 4XX -0.00003 -0.00010 -0.05541 -0.19395 0.22465 56 4YY -0.00002 0.00012 -0.07096 0.14969 -0.11571 57 4ZZ 0.00003 -0.00028 0.37627 0.05376 -0.13247 58 4XY 0.00005 -0.00003 0.00225 0.42416 0.23584 59 4XZ -0.00334 -0.04928 -0.00005 -0.00019 -0.00003 60 4YZ -0.11165 0.39959 0.00026 -0.00001 0.00011 61 9 B 1S -0.00001 0.00001 0.02464 0.02618 -0.00359 62 2S 0.00026 0.00008 -0.43833 0.84327 -0.11627 63 2PX 0.00019 0.00004 -0.33874 0.25234 0.33309 64 2PY 0.00022 0.00000 0.14722 0.02537 0.83923 65 2PZ 0.02983 0.03021 0.00000 0.00000 0.00001 66 3S 0.00061 -0.00004 -0.57262 1.16436 -0.16032 67 3PX 0.00019 -0.00020 -0.11630 -0.17428 0.40762 68 3PY -0.00010 -0.00009 0.05079 0.21764 0.84815 69 3PZ 0.04089 0.04139 0.00001 -0.00002 0.00003 70 4XX 0.00003 -0.00004 -0.06888 -0.05243 0.32402 71 4YY -0.00011 0.00009 -0.05748 0.16896 -0.34020 72 4ZZ -0.00014 0.00002 0.37534 -0.14222 0.01974 73 4XY 0.00003 0.00002 0.00671 0.23696 0.30628 74 4XZ -0.27361 -0.26771 0.00007 0.00015 0.00009 75 4YZ 0.10677 0.12942 -0.00008 0.00006 -0.00003 76 10 N 1S -0.00001 0.00000 -0.05543 -0.01520 0.03736 77 2S -0.00013 -0.00023 -0.22066 -0.12090 0.29705 78 2PX 0.00001 0.00000 0.02054 0.04180 0.01258 79 2PY -0.00005 0.00000 -0.18291 -0.00929 0.03600 80 2PZ -0.01062 0.03875 0.00000 0.00000 0.00000 81 3S 0.00047 0.00059 1.26908 0.58248 -1.43147 82 3PX 0.00096 0.00019 0.01892 1.89650 0.71543 83 3PY 0.00009 -0.00005 -0.16062 0.03214 0.52464 84 3PZ -0.01986 0.07251 -0.00003 -0.00001 -0.00001 85 4XX -0.00002 -0.00009 0.06887 0.18521 -0.17351 86 4YY 0.00011 0.00022 0.22785 -0.03195 -0.20301 87 4ZZ -0.00017 -0.00011 -0.57897 -0.17054 0.41916 88 4XY -0.00021 -0.00009 -0.02115 -0.49540 -0.20963 89 4XZ -0.10867 -0.04360 0.00001 0.00018 -0.00004 90 4YZ -0.04390 0.11061 -0.00002 0.00000 0.00002 91 11 N 1S -0.00002 0.00002 -0.05541 0.04007 -0.00556 92 2S -0.00032 0.00025 -0.22136 0.31807 -0.04406 93 2PX -0.00007 0.00007 -0.16873 0.03635 0.01263 94 2PY 0.00004 -0.00003 0.07370 -0.00934 0.04198 95 2PZ -0.02824 -0.02857 -0.00001 0.00000 0.00000 96 3S 0.00093 -0.00092 1.26989 -1.53343 0.21233 97 3PX 0.00017 0.00005 -0.14857 0.54438 0.74824 98 3PY 0.00039 -0.00020 0.06325 0.06531 1.87673 99 3PZ -0.05281 -0.05339 -0.00003 -0.00001 -0.00003 100 4XX 0.00025 -0.00016 0.20460 -0.23047 -0.32173 101 4YY -0.00007 -0.00003 0.09203 -0.17279 0.37747 102 4ZZ -0.00029 0.00029 -0.57898 0.44935 -0.06228 103 4XY -0.00030 0.00017 -0.06970 -0.07455 -0.36820 104 4XZ -0.10999 -0.04471 0.00001 -0.00007 0.00003 105 4YZ -0.04284 0.10915 0.00002 -0.00019 0.00013 106 12 N 1S 0.00000 0.00002 -0.05543 -0.02473 -0.03194 107 2S 0.00028 0.00015 -0.22147 -0.19658 -0.25360 108 2PX -0.00001 -0.00004 0.14822 0.03889 0.00779 109 2PY -0.00001 -0.00004 0.10927 -0.01440 0.03921 110 2PZ 0.03887 -0.01015 -0.00002 0.00000 -0.00001 111 3S -0.00048 -0.00059 1.27058 0.94758 1.22248 112 3PX 0.00013 -0.00010 0.13160 1.19059 -0.43904 113 3PY -0.00001 0.00002 0.09384 -1.12200 1.23012 114 3PZ 0.07270 -0.01895 -0.00004 0.00001 -0.00001 115 4XX -0.00013 -0.00008 0.17326 0.47984 -0.12580 116 4YY 0.00005 -0.00004 0.12356 -0.23054 0.44725 117 4ZZ 0.00007 0.00020 -0.57917 -0.27747 -0.35822 118 4XY -0.00037 -0.00010 0.09081 -0.14761 0.07557 119 4XZ -0.11028 -0.04297 -0.00002 -0.00002 -0.00008 120 4YZ -0.04454 0.10894 0.00000 0.00001 0.00011 96 97 98 99 100 V V V V V Eigenvalues -- 2.44113 2.47245 2.49613 2.49619 2.59836 1 1 H 1S -0.00002 -0.00005 -0.06860 0.03637 0.00000 2 2S 0.00029 0.00040 0.31689 -0.16797 0.00008 3 3PX -0.20974 0.00003 -0.04560 -0.23302 0.00004 4 3PY -0.48048 -0.00007 -0.27032 -0.44572 -0.00005 5 3PZ 0.00001 0.00001 -0.00008 -0.00006 -0.04893 6 2 H 1S -0.00005 -0.00012 -0.26903 -0.16844 -0.00003 7 2S -0.00016 -0.00011 -0.14619 -0.09162 -0.00005 8 3PX -0.14298 0.00011 0.01278 -0.04295 -0.00004 9 3PY 0.19391 -0.00014 -0.03834 0.04497 -0.00004 10 3PZ 0.00000 0.00010 0.00017 0.00007 -0.57944 11 3 H 1S -0.00001 0.00002 0.00279 -0.07754 0.00000 12 2S 0.00009 -0.00018 -0.01280 0.35809 0.00002 13 3PX 0.52080 -0.00030 -0.56382 -0.02863 -0.00007 14 3PY 0.05852 -0.00006 -0.06605 0.07225 0.00005 15 3PZ 0.00000 -0.00004 -0.00004 -0.00005 0.25034 16 4 H 1S 0.00000 0.00022 0.28038 -0.14878 0.00003 17 2S 0.00013 0.00021 0.15242 -0.08078 0.00002 18 3PX -0.09637 0.00003 0.00168 0.03204 0.00003 19 3PY -0.22072 0.00004 0.03641 0.05612 0.00000 20 3PZ 0.00000 -0.00002 -0.00011 -0.00002 -0.14070 21 5 H 1S -0.00001 0.00003 0.06578 0.04119 0.00001 22 2S -0.00013 -0.00022 -0.30390 -0.19041 -0.00004 23 3PX -0.31119 -0.00018 -0.12761 0.31791 -0.00002 24 3PY 0.42189 0.00030 0.28019 -0.36381 0.00001 25 3PZ 0.00000 0.00003 0.00006 -0.00002 -0.20140 26 6 H 1S 0.00003 -0.00010 -0.01132 0.31730 0.00000 27 2S -0.00004 -0.00009 -0.00624 0.17224 0.00000 28 3PX 0.23993 0.00011 0.07194 0.00431 0.00002 29 3PY 0.02698 0.00000 0.00868 -0.01427 0.00000 30 3PZ 0.00000 0.00003 -0.00003 0.00003 0.72019 31 7 B 1S 0.00002 0.00000 -0.01309 -0.00820 0.00000 32 2S 0.00031 -0.00019 -0.71118 -0.44482 -0.00002 33 2PX 0.18453 -0.00006 0.30076 0.43851 -0.00002 34 2PY -0.25019 0.00039 0.45782 -0.05275 0.00007 35 2PZ -0.00001 0.00001 -0.00001 -0.00001 -0.02931 36 3S 0.00033 -0.00050 -1.42235 -0.89007 -0.00010 37 3PX 0.44803 0.00060 0.90036 0.09339 0.00009 38 3PY -0.60716 0.00000 0.22169 0.77649 0.00005 39 3PZ -0.00001 0.00000 -0.00004 -0.00001 0.04526 40 4XX 0.08506 0.00027 0.07734 -0.44762 0.00004 41 4YY -0.08510 -0.00037 -0.40907 0.23986 -0.00004 42 4ZZ -0.00001 0.00007 0.25129 0.15715 -0.00001 43 4XY -0.03042 -0.00012 -0.00440 0.17409 -0.00002 44 4XZ -0.00002 0.31060 -0.00021 0.00012 0.15680 45 4YZ 0.00004 -0.42109 0.00022 -0.00011 0.11816 46 8 B 1S 0.00001 0.00000 -0.00056 0.01547 0.00000 47 2S 0.00012 -0.00015 -0.03002 0.83822 0.00005 48 2PX -0.30979 -0.00060 -0.35263 -0.08035 -0.00010 49 2PY -0.03471 -0.00022 -0.06145 0.60048 0.00006 50 2PZ -0.00001 0.00001 -0.00001 -0.00004 0.03645 51 3S 0.00011 -0.00041 -0.06009 1.67657 0.00005 52 3PX -0.75051 0.00012 0.67128 -0.08869 0.00003 53 3PY -0.08415 -0.00039 0.03909 1.00533 0.00002 54 3PZ -0.00001 0.00000 0.00001 -0.00007 -0.05626 55 4XX -0.01963 0.00006 0.08779 0.27751 0.00003 56 4YY 0.01968 -0.00014 -0.10179 0.11378 0.00003 57 4ZZ -0.00003 0.00006 0.01059 -0.29604 -0.00005 58 4XY 0.09976 -0.00048 -0.49586 0.00281 -0.00010 59 4XZ 0.00001 -0.52007 0.00037 -0.00012 -0.02628 60 4YZ -0.00001 -0.05845 0.00001 -0.00008 0.24262 61 9 B 1S 0.00000 0.00000 0.01366 -0.00725 0.00000 62 2S -0.00016 0.00034 0.74137 -0.39311 0.00012 63 2PX 0.12442 0.00034 0.42370 -0.38673 0.00011 64 2PY 0.28477 -0.00005 -0.36814 -0.17581 -0.00006 65 2PZ 0.00001 0.00000 -0.00002 -0.00001 -0.00711 66 3S -0.00035 0.00091 1.48258 -0.78617 0.00017 67 3PX 0.30229 0.00087 0.94376 -0.19629 0.00014 68 3PY 0.69145 -0.00020 -0.06903 0.73290 -0.00003 69 3PZ 0.00003 0.00002 0.00000 0.00002 0.01100 70 4XX -0.06529 0.00011 -0.02662 -0.35130 -0.00001 71 4YY 0.06528 0.00008 0.37239 0.16782 0.00005 72 4ZZ 0.00003 -0.00014 -0.26192 0.13884 -0.00007 73 4XY -0.07004 0.00000 -0.10171 -0.33699 -0.00002 74 4XZ 0.00000 0.20945 -0.00018 0.00001 -0.04248 75 4YZ -0.00004 0.47958 -0.00022 0.00016 0.02190 76 10 N 1S 0.00000 0.00002 0.00194 -0.05394 0.00001 77 2S 0.00006 0.00007 0.00250 -0.06787 0.00000 78 2PX -0.14774 -0.00006 -0.05956 0.00205 -0.00001 79 2PY -0.01660 0.00000 -0.00529 -0.03786 0.00001 80 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.02633 81 3S -0.00012 -0.00055 -0.03838 1.06230 -0.00014 82 3PX 0.82899 0.00045 1.22019 0.20094 0.00007 83 3PY 0.09315 0.00060 0.18803 -1.39700 0.00005 84 3PZ -0.00002 -0.00004 0.00000 -0.00003 -0.15175 85 4XX 0.05385 -0.00014 0.08047 0.44388 -0.00003 86 4YY -0.05383 -0.00002 -0.09374 -0.07345 0.00001 87 4ZZ -0.00001 0.00019 0.01705 -0.47473 0.00006 88 4XY -0.27287 -0.00024 -0.49049 0.04967 -0.00005 89 4XZ -0.00006 0.63114 -0.00041 0.00017 0.10073 90 4YZ 0.00000 0.07091 -0.00002 0.00002 -0.58325 91 11 N 1S -0.00003 -0.00005 -0.04769 0.02530 0.00000 92 2S -0.00001 -0.00015 -0.06024 0.03180 -0.00001 93 2PX 0.05946 -0.00001 -0.04194 -0.00489 0.00001 94 2PY 0.13619 0.00001 -0.01228 -0.05564 -0.00001 95 2PZ 0.00000 0.00000 0.00001 0.00000 0.00515 96 3S 0.00062 0.00121 0.93980 -0.49808 0.00010 97 3PX -0.33466 -0.00119 -0.91130 1.04269 -0.00011 98 3PY -0.76554 0.00028 1.02975 0.73454 0.00010 99 3PZ 0.00004 0.00003 0.00000 -0.00001 0.02965 100 4XX 0.17795 0.00006 -0.14260 -0.28467 -0.00002 101 4YY -0.17779 0.00029 0.47027 0.11092 0.00006 102 4ZZ -0.00021 -0.00042 -0.41988 0.22270 -0.00002 103 4XY 0.19043 0.00023 0.03638 -0.40481 0.00000 104 4XZ 0.00000 -0.25422 0.00021 -0.00003 0.14724 105 4YZ 0.00004 -0.58202 0.00032 -0.00016 0.04871 106 12 N 1S 0.00004 0.00003 0.04576 0.02865 0.00001 107 2S 0.00012 0.00008 0.05784 0.03618 0.00002 108 2PX 0.08818 -0.00003 -0.04475 0.01391 -0.00001 109 2PY -0.11959 0.00003 0.00651 -0.05280 0.00000 110 2PZ 0.00000 -0.00001 -0.00002 -0.00001 0.02119 111 3S -0.00108 -0.00066 -0.90199 -0.56449 -0.00028 112 3PX -0.49645 -0.00053 -0.57397 -1.22399 -0.00017 113 3PY 0.67206 -0.00039 -1.23805 0.39698 -0.00014 114 3PZ -0.00002 -0.00004 -0.00002 -0.00002 0.12206 115 4XX -0.23186 0.00000 0.12842 -0.40874 -0.00005 116 4YY 0.23162 -0.00019 -0.44286 0.21190 -0.00006 117 4ZZ 0.00032 0.00023 0.40292 0.25226 0.00015 118 4XY 0.08291 0.00011 0.16643 0.27870 0.00001 119 4XZ 0.00000 -0.37697 0.00031 -0.00011 -0.42335 120 4YZ -0.00002 0.51119 -0.00027 0.00018 -0.22692 101 102 103 104 105 V V V V V Eigenvalues -- 2.59838 2.71119 2.71121 2.73527 2.90052 1 1 H 1S -0.00001 -0.00189 0.00079 0.00000 0.01883 2 2S 0.00007 0.10012 -0.04246 0.00001 0.00936 3 3PX 0.00001 -0.16638 -0.13984 -0.00001 0.04081 4 3PY -0.00008 -0.13388 -0.42524 -0.00006 -0.27911 5 3PZ 0.26085 -0.00001 -0.00002 0.24889 -0.00002 6 2 H 1S -0.00005 0.00384 -0.03112 -0.00002 0.01190 7 2S -0.00006 0.00304 -0.02410 -0.00001 0.03921 8 3PX -0.00002 -0.07264 -0.15677 -0.00001 0.37382 9 3PY -0.00003 0.13592 -0.09252 0.00001 -0.33106 10 3PZ -0.49701 0.00002 0.00003 -0.47901 -0.00001 11 3 H 1S 0.00000 0.00162 0.00123 0.00000 -0.03593 12 2S 0.00003 -0.08686 -0.06550 0.00005 -0.02788 13 3PX -0.00008 0.27987 -0.39158 -0.00003 0.04946 14 3PY 0.00000 0.11782 0.02105 0.00005 -0.28331 15 3PZ -0.08803 -0.00001 -0.00002 0.24886 0.00004 16 4 H 1S 0.00003 -0.02881 0.01231 -0.00001 0.01433 17 2S 0.00005 -0.02236 0.00957 0.00001 0.04740 18 3PX -0.00002 0.17786 -0.00878 0.00001 -0.29932 19 3PY 0.00003 -0.01231 0.15821 0.00002 -0.36576 20 3PZ 0.75031 0.00003 0.00003 -0.47904 -0.00001 21 5 H 1S 0.00001 0.00025 -0.00202 0.00001 0.01510 22 2S -0.00010 -0.01310 0.10798 -0.00003 0.00683 23 3PX 0.00002 0.27469 0.12074 0.00003 0.05654 24 3PY 0.00005 -0.39456 0.01607 -0.00002 -0.27763 25 3PZ -0.17281 -0.00001 -0.00001 0.24886 0.00000 26 6 H 1S 0.00002 0.02503 0.01884 0.00002 -0.02142 27 2S 0.00001 0.01936 0.01459 0.00003 -0.07251 28 3PX 0.00002 -0.07564 0.13422 0.00001 0.00891 29 3PY 0.00001 -0.15505 -0.09535 -0.00001 0.21973 30 3PZ -0.25331 -0.00001 0.00002 -0.47899 0.00001 31 7 B 1S 0.00000 0.00352 -0.02888 0.00000 0.05444 32 2S -0.00012 -0.08914 0.72642 0.00006 -0.35224 33 2PX 0.00008 -0.31958 -0.26688 0.00001 0.02369 34 2PY 0.00009 0.49059 -0.10779 0.00000 -0.35991 35 2PZ -0.02518 0.00001 0.00001 0.04609 0.00000 36 3S -0.00023 -0.15468 1.26276 0.00002 -0.31035 37 3PX 0.00015 -0.04297 -0.57116 0.00002 0.09786 38 3PY 0.00013 0.20103 -0.39296 0.00003 0.19763 39 3PZ 0.03882 0.00000 0.00002 -0.05858 -0.00001 40 4XX 0.00002 -0.13918 0.01360 -0.00006 -0.16321 41 4YY -0.00005 0.11240 0.20562 0.00003 0.59715 42 4ZZ 0.00004 0.04615 -0.37691 -0.00002 0.22651 43 4XY -0.00001 0.08480 -0.29142 -0.00003 0.15871 44 4XZ 0.13697 0.00000 0.00000 -0.23165 0.00002 45 4YZ 0.09814 0.00000 0.00001 -0.17099 0.00000 46 8 B 1S 0.00000 0.02322 0.01749 0.00000 -0.12555 47 2S 0.00005 -0.58473 -0.44035 0.00001 0.85244 48 2PX -0.00008 -0.32705 0.48637 -0.00001 0.06883 49 2PY 0.00003 -0.26264 -0.11546 0.00006 -0.42642 50 2PZ -0.01281 0.00001 0.00002 0.04608 0.00004 51 3S 0.00008 -1.01645 -0.76564 0.00001 0.73549 52 3PX 0.00007 -0.05063 0.19683 0.00000 -0.05704 53 3PY 0.00008 -0.56679 -0.40064 0.00007 0.44594 54 3PZ 0.01978 0.00003 0.00003 -0.05858 -0.00003 55 4XX 0.00003 -0.31889 -0.20042 0.00001 -0.43389 56 4YY -0.00003 0.14229 0.06747 0.00005 -0.53684 57 4ZZ -0.00002 0.30331 0.22843 -0.00003 -0.53917 58 4XY -0.00010 0.04120 -0.17040 -0.00004 0.04618 59 4XZ 0.01240 0.00002 -0.00004 -0.03217 -0.00002 60 4YZ -0.08496 0.00000 -0.00001 0.28611 0.00003 61 9 B 1S 0.00000 -0.02674 0.01137 0.00000 0.06764 62 2S 0.00009 0.67367 -0.28605 0.00004 -0.44079 63 2PX 0.00004 0.32921 0.11646 0.00002 0.10708 64 2PY -0.00016 0.10766 0.54074 -0.00002 -0.35547 65 2PZ 0.03798 0.00001 0.00002 0.04610 -0.00002 66 3S 0.00016 1.17107 -0.49708 0.00002 -0.38723 67 3PX 0.00012 0.61836 -0.18036 0.00002 -0.18551 68 3PY -0.00005 -0.18941 0.26845 0.00002 0.18365 69 3PZ -0.05861 0.00000 0.00002 -0.05858 0.00000 70 4XX -0.00005 -0.10904 -0.06745 -0.00004 0.00940 71 4YY 0.00010 0.31246 -0.01875 0.00006 0.52753 72 4ZZ -0.00004 -0.34944 0.14841 -0.00002 0.28274 73 4XY -0.00009 0.16786 -0.19311 -0.00004 -0.31635 74 4XZ 0.23330 0.00000 -0.00001 0.26388 -0.00002 75 4YZ -0.10122 0.00000 -0.00002 -0.11525 0.00004 76 10 N 1S 0.00000 0.04370 0.03293 0.00000 -0.02980 77 2S -0.00001 0.47378 0.35686 0.00001 0.18997 78 2PX -0.00002 0.12800 -0.13961 -0.00001 0.00790 79 2PY 0.00000 -0.11703 -0.11468 0.00000 0.03738 80 2PZ 0.00925 0.00000 0.00000 -0.01516 -0.00001 81 3S 0.00011 -1.77751 -1.33888 -0.00007 0.48608 82 3PX 0.00007 0.26146 -0.46696 0.00000 0.01713 83 3PY -0.00009 0.55100 0.34052 -0.00007 -0.22030 84 3PZ 0.05336 0.00002 0.00002 0.08826 -0.00001 85 4XX 0.00005 -0.54191 -0.44751 -0.00003 0.07872 86 4YY -0.00002 0.14381 0.14765 0.00003 -0.00843 87 4ZZ -0.00004 0.43558 0.32813 0.00003 -0.12618 88 4XY -0.00003 -0.19101 0.05563 -0.00002 -0.03801 89 4XZ 0.07570 -0.00001 0.00003 -0.05564 0.00001 90 4YZ 0.21765 0.00000 -0.00003 0.49581 0.00000 91 11 N 1S -0.00001 -0.05035 0.02137 0.00000 0.01871 92 2S -0.00002 -0.54582 0.23184 0.00000 -0.10299 93 2PX 0.00000 0.10823 -0.12847 -0.00001 -0.08567 94 2PY -0.00001 -0.12827 -0.13435 -0.00001 -0.14205 95 2PZ -0.02743 0.00001 0.00000 -0.01516 0.00000 96 3S 0.00017 2.04778 -0.86975 -0.00007 -0.31629 97 3PX -0.00013 -0.63086 0.03557 0.00002 0.15702 98 3PY 0.00019 0.04776 -0.55160 -0.00002 0.04318 99 3PZ -0.15804 0.00000 0.00000 0.08824 0.00000 100 4XX 0.00000 -0.02046 0.12157 -0.00002 0.41558 101 4YY 0.00008 0.47914 -0.31636 -0.00001 -0.46136 102 4ZZ -0.00009 -0.50183 0.21306 0.00004 0.08414 103 4XY -0.00004 0.40574 -0.05157 -0.00001 0.42128 104 4XZ -0.55637 -0.00003 -0.00005 0.45724 0.00001 105 4YZ 0.26422 -0.00001 0.00000 -0.19980 0.00001 106 12 N 1S 0.00001 0.00664 -0.05429 0.00000 0.01538 107 2S 0.00003 0.07205 -0.58866 -0.00001 -0.08303 108 2PX 0.00000 0.12777 -0.11693 0.00002 0.11902 109 2PY 0.00000 -0.13971 -0.11495 0.00000 -0.13153 110 2PZ 0.01816 0.00000 0.00001 -0.01516 -0.00001 111 3S -0.00032 -0.27031 2.20842 -0.00007 -0.26117 112 3PX -0.00020 0.25116 0.55684 -0.00008 -0.14799 113 3PY -0.00025 -0.47304 0.32997 -0.00007 0.02751 114 3PZ 0.10469 -0.00001 0.00003 0.08823 0.00000 115 4XX -0.00002 0.12071 0.12774 -0.00004 0.57276 116 4YY -0.00011 -0.18125 0.36688 -0.00001 -0.61058 117 4ZZ 0.00016 0.06619 -0.54113 0.00005 0.06968 118 4XY 0.00001 0.01434 -0.51446 -0.00003 -0.18002 119 4XZ -0.28072 0.00006 0.00003 -0.40155 -0.00003 120 4YZ -0.30642 -0.00005 0.00000 -0.29619 0.00003 106 107 108 109 110 V V V V V Eigenvalues -- 2.90055 2.90130 3.11329 3.14821 3.14823 1 1 H 1S -0.02898 0.03661 -0.00015 0.26311 -0.37268 2 2S -0.01744 0.20207 -0.00018 0.28773 -0.40795 3 3PX -0.27442 0.30073 -0.11571 0.47061 -0.68051 4 3PY -0.05328 -0.13395 -0.26421 -0.22345 0.28467 5 3PZ 0.00000 0.00000 -0.00002 -0.00002 0.00001 6 2 H 1S 0.01950 -0.08287 0.00000 0.42563 0.03929 7 2S 0.06580 -0.24112 0.00000 0.45111 0.04171 8 3PX 0.01309 -0.19752 0.22146 0.52034 0.11593 9 3PY 0.31192 -0.16174 -0.30026 0.39652 -0.05541 10 3PZ -0.00002 -0.00001 0.00001 -0.00002 -0.00001 11 3 H 1S -0.00168 0.03508 0.00008 0.19181 0.41514 12 2S 0.00142 0.20094 0.00009 0.20984 0.45382 13 3PX -0.28343 -0.03113 0.28666 -0.06048 -0.08342 14 3PY -0.04464 0.31594 0.03239 0.37524 0.81739 15 3PZ 0.00000 -0.00001 0.00001 -0.00003 -0.00005 16 4 H 1S -0.02043 -0.08221 0.00003 -0.24619 0.35005 17 2S -0.06789 -0.23902 0.00002 -0.26093 0.37106 18 3PX 0.05279 0.22633 0.14927 0.30941 -0.51932 19 3PY -0.35186 -0.10387 0.34187 -0.23682 0.15509 20 3PZ 0.00001 -0.00001 -0.00002 0.00000 -0.00002 21 5 H 1S 0.03218 0.03568 0.00004 -0.45476 -0.04054 22 2S 0.02454 0.20142 0.00004 -0.49750 -0.04465 23 3PX -0.28251 -0.25485 -0.17127 0.72319 0.07648 24 3PY -0.04924 -0.19649 0.23201 0.53575 0.03151 25 3PZ 0.00001 0.00002 0.00001 -0.00002 -0.00001 26 6 H 1S -0.00255 -0.08321 -0.00010 -0.17931 -0.38704 27 2S -0.00811 -0.24224 -0.00012 -0.19005 -0.41015 28 3PX -0.54317 -0.02045 -0.37066 -0.13365 -0.01872 29 3PY -0.04367 0.25747 -0.04145 0.26232 0.59643 30 3PZ 0.00000 -0.00001 0.00001 0.00000 0.00001 31 7 B 1S 0.11239 0.05928 -0.00001 -0.00337 -0.00028 32 2S -0.76109 -1.01230 -0.00024 0.26272 0.02314 33 2PX -0.40134 0.05176 -0.21963 0.33833 0.00329 34 2PY -0.10832 0.02810 0.29797 0.24452 0.05837 35 2PZ 0.00001 0.00000 0.00001 -0.00001 0.00000 36 3S -0.65720 -0.64526 -0.00028 0.26864 0.02385 37 3PX 0.35355 0.13347 -0.04480 0.21120 0.00057 38 3PY 0.19836 0.10178 0.06085 0.15237 0.03911 39 3PZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 40 4XX 0.64283 0.06255 0.53509 0.38822 0.06109 41 4YY 0.22769 -0.06802 -0.53537 0.10630 -0.01679 42 4ZZ 0.48182 0.51009 0.00007 -0.13975 -0.01240 43 4XY -0.01117 0.28612 -0.19090 0.53643 0.03834 44 4XZ -0.00002 0.00002 -0.00002 -0.00003 0.00000 45 4YZ 0.00001 -0.00002 -0.00001 -0.00002 0.00000 46 8 B 1S -0.00681 0.05749 0.00000 0.00144 0.00313 47 2S 0.03688 -1.00031 -0.00018 -0.11097 -0.24027 48 2PX -0.33327 0.01240 0.36786 0.02125 -0.06155 49 2PY -0.06502 -0.06370 0.04137 0.17960 0.37657 50 2PZ -0.00001 0.00001 0.00001 -0.00001 -0.00003 51 3S 0.03544 -0.63481 -0.00012 -0.11328 -0.24530 52 3PX 0.10910 0.01632 0.07509 0.01598 -0.03957 53 3PY 0.03758 -0.16063 0.00844 0.11232 0.23426 54 3PZ 0.00000 0.00001 0.00000 0.00000 -0.00001 55 4XX 0.06973 -0.26024 -0.12431 0.08985 0.20933 56 4YY -0.12948 0.24082 0.12422 -0.29829 -0.66022 57 4ZZ -0.02533 0.50247 0.00008 0.05902 0.12778 58 4XY -0.50707 -0.05772 0.63086 0.08074 0.10032 59 4XZ 0.00006 -0.00003 -0.00005 0.00000 -0.00001 60 4YZ 0.00000 0.00004 0.00001 0.00003 0.00007 61 9 B 1S -0.10307 0.06259 0.00001 0.00194 -0.00273 62 2S 0.68112 -1.03470 0.00003 -0.15206 0.21500 63 2PX -0.40706 -0.04413 -0.14824 0.23605 -0.30305 64 2PY -0.02663 0.01614 -0.33921 -0.06274 0.16097 65 2PZ 0.00000 0.00001 -0.00002 0.00000 0.00000 66 3S 0.59420 -0.66478 0.00019 -0.15559 0.22012 67 3PX 0.36385 -0.16438 -0.03030 0.14812 -0.18867 68 3PY -0.09095 0.07279 -0.06917 -0.03680 0.10214 69 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 70 4XX -0.61652 0.18241 -0.41070 -0.31746 0.48495 71 4YY -0.19453 -0.16209 0.41103 0.03125 -0.07940 72 4ZZ -0.43478 0.52424 -0.00002 0.08085 -0.11443 73 4XY -0.16051 -0.22110 -0.43979 0.25555 -0.32425 74 4XZ -0.00001 -0.00001 -0.00003 0.00000 -0.00002 75 4YZ -0.00002 -0.00005 0.00003 0.00000 0.00001 76 10 N 1S -0.00296 -0.07356 -0.00002 -0.01802 -0.03882 77 2S 0.01061 -0.06662 0.00015 0.13991 0.30180 78 2PX -0.19602 -0.00314 -0.29415 0.05545 -0.06480 79 2PY -0.01899 0.05485 -0.03300 0.14111 0.28390 80 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 81 3S 0.05409 1.56903 0.00028 0.12985 0.27957 82 3PX 0.12359 0.01454 -0.14945 -0.05955 -0.03875 83 3PY -0.00223 -0.14768 -0.01674 0.22151 0.48835 84 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 85 4XX -0.13985 0.46639 -0.13456 -0.11610 -0.18169 86 4YY 0.14773 -0.23626 0.13460 0.11416 0.17768 87 4ZZ -0.01505 -0.47348 -0.00009 -0.06916 -0.14893 88 4XY 0.76974 0.07988 0.68291 0.11004 -0.11229 89 4XZ -0.00001 -0.00002 0.00002 -0.00001 0.00001 90 4YZ 0.00000 0.00000 -0.00001 -0.00001 -0.00002 91 11 N 1S -0.02709 -0.07226 -0.00001 -0.02474 0.03524 92 2S 0.15667 -0.07429 -0.00012 0.19206 -0.27338 93 2PX -0.01439 0.04817 0.11847 0.19421 -0.22177 94 2PY -0.11255 -0.02293 0.27132 -0.01515 0.14592 95 2PZ 0.00001 0.00001 0.00000 0.00000 -0.00001 96 3S 0.45288 1.54738 0.00045 0.17808 -0.25334 97 3PX -0.14563 -0.12718 0.06018 0.27309 -0.41462 98 3PY 0.13766 0.05666 0.13819 -0.15296 0.15732 99 3PZ 0.00000 0.00001 0.00000 0.00001 -0.00001 100 4XX 0.28224 -0.12427 -0.44518 0.16182 -0.06361 101 4YY -0.21668 0.35126 0.44528 -0.16453 0.06773 102 4ZZ -0.11958 -0.46779 -0.00011 -0.09489 0.13518 103 4XY 0.33003 0.30619 -0.47604 -0.02237 0.20964 104 4XZ 0.00000 0.00000 0.00002 0.00003 -0.00002 105 4YZ 0.00002 -0.00004 -0.00002 -0.00001 0.00001 106 12 N 1S 0.02695 -0.07310 -0.00001 0.04277 0.00400 107 2S -0.17026 -0.06934 0.00005 -0.33219 -0.03085 108 2PX -0.02594 -0.04096 0.17574 0.26022 -0.02262 109 2PY 0.09012 -0.03602 -0.23824 0.18318 0.08011 110 2PZ -0.00002 0.00002 0.00000 -0.00002 0.00000 111 3S -0.44061 1.56146 0.00003 -0.30768 -0.02861 112 3PX -0.12712 0.11507 0.08945 0.43137 0.06236 113 3PY -0.16174 0.08859 -0.12129 0.32244 -0.00071 114 3PZ 0.00000 0.00003 0.00000 -0.00002 0.00000 115 4XX -0.31320 0.02444 0.57975 -0.07273 0.11829 116 4YY 0.24953 0.20460 -0.57983 0.07749 -0.11765 117 4ZZ 0.11461 -0.47148 -0.00001 0.16407 0.01538 118 4XY 0.13984 -0.39966 -0.20691 -0.23466 -0.06614 119 4XZ 0.00001 -0.00002 0.00001 0.00007 -0.00001 120 4YZ -0.00003 -0.00004 0.00002 0.00005 0.00001 111 112 113 114 115 V V V V V Eigenvalues -- 3.15239 3.44217 3.44221 3.56572 3.62911 1 1 H 1S -0.27759 0.08405 -0.22990 0.08288 -0.01556 2 2S -0.15555 0.11852 -0.32396 0.46153 -0.00022 3 3PX -0.48851 0.14779 -0.35877 0.14428 -0.02782 4 3PY 0.21331 -0.02459 0.17131 -0.06297 -0.02356 5 3PZ 0.00001 -0.00001 0.00000 0.00000 -0.00001 6 2 H 1S -0.36240 0.51451 0.61485 -0.34161 0.20490 7 2S -0.40244 0.28591 0.34165 -0.12147 0.15931 8 3PX -0.45092 0.29104 0.61968 -0.21312 0.27873 9 3PY -0.33292 0.49484 0.22268 -0.15697 0.08878 10 3PZ 0.00001 -0.00004 -0.00006 0.00005 -0.00002 11 3 H 1S -0.27581 -0.24106 0.04213 0.08326 -0.32188 12 2S -0.15366 -0.33978 0.05938 0.46144 -0.00911 13 3PX 0.05913 0.05318 0.02998 -0.01762 0.01972 14 3PY -0.52628 -0.41334 0.07664 0.15680 -0.33269 15 3PZ 0.00005 0.00002 -0.00001 -0.00001 0.00002 16 4 H 1S -0.36175 0.27532 -0.75304 -0.34159 -0.00965 17 2S -0.40179 0.15298 -0.41844 -0.12149 -0.00743 18 3PX 0.51267 -0.14839 0.74849 0.24260 -0.06913 19 3PY -0.22419 0.36609 -0.21676 -0.10585 -0.19063 20 3PZ 0.00001 -0.00001 0.00003 0.00002 0.00001 21 5 H 1S -0.27694 0.15701 0.18773 0.08290 0.33756 22 2S -0.15492 0.22136 0.26461 0.46143 0.01007 23 3PX 0.42800 -0.23615 -0.24626 -0.12670 -0.27193 24 3PY 0.31564 -0.13705 -0.21278 -0.09342 -0.21947 25 3PZ -0.00001 0.00001 0.00001 0.00001 0.00001 26 6 H 1S -0.36344 -0.78986 0.13804 -0.34124 -0.19572 27 2S -0.40356 -0.43894 0.07671 -0.12118 -0.15213 28 3PX -0.06265 -0.04019 0.30366 -0.02958 -0.13718 29 3PY 0.55860 0.81106 -0.10843 0.26261 0.25063 30 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 31 7 B 1S -0.01556 0.09776 0.11689 0.22268 -0.31513 32 2S 0.26895 -0.70375 -0.84153 -1.46855 2.44137 33 2PX 0.18425 -0.27126 -0.06323 -0.30584 -0.02071 34 2PY 0.13598 0.06878 -0.27153 -0.22556 -0.02078 35 2PZ -0.00001 0.00001 0.00000 0.00001 0.00000 36 3S 0.16650 0.04621 0.05517 -0.10767 -0.57511 37 3PX -0.03716 -0.06947 -0.31027 -0.46968 0.16184 38 3PY -0.02736 -0.28534 -0.03297 -0.34651 0.13930 39 3PZ 0.00000 0.00000 0.00001 0.00002 -0.00001 40 4XX 0.18059 0.37265 0.16393 0.96479 -1.64453 41 4YY -0.01127 0.28097 0.61750 1.21932 -1.51989 42 4ZZ -0.12364 0.41733 0.49902 0.81148 -1.16611 43 4XY 0.35845 -0.39594 -0.37294 -0.47602 -0.10284 44 4XZ -0.00002 0.00001 0.00001 -0.00001 0.00002 45 4YZ -0.00002 0.00001 0.00000 0.00002 0.00001 46 8 B 1S -0.01556 -0.15009 0.02625 0.22235 0.30081 47 2S 0.26824 1.08054 -0.18895 -1.46591 -2.33002 48 2PX 0.02539 0.07866 0.27078 -0.04246 -0.00200 49 2PY -0.22662 -0.26522 0.07834 0.37766 -0.02762 50 2PZ 0.00002 0.00002 0.00000 -0.00003 0.00000 51 3S 0.16587 -0.07099 0.01235 -0.10814 0.54852 52 3PX -0.00524 -0.00347 -0.24729 -0.06512 -0.00435 53 3PY 0.04658 -0.34834 0.03300 0.57985 0.20452 54 3PZ 0.00000 0.00003 -0.00001 -0.00003 -0.00002 55 4XX -0.23158 -0.97912 0.12865 1.51132 1.42308 56 4YY 0.39962 -0.02428 0.04688 0.66954 1.59753 57 4ZZ -0.12327 -0.64075 0.11204 0.81023 1.11308 58 4XY -0.08299 -0.08692 0.23116 0.11057 -0.06841 59 4XZ 0.00000 0.00000 -0.00003 0.00002 0.00001 60 4YZ -0.00003 -0.00006 0.00000 0.00001 -0.00005 61 9 B 1S -0.01555 0.05233 -0.14309 0.22276 0.01469 62 2S 0.26917 -0.37666 1.03011 -1.46907 -0.11351 63 2PX -0.21035 0.19313 -0.19919 0.34832 -0.00473 64 2PY 0.09192 0.20481 0.19272 -0.15208 -0.00819 65 2PZ 0.00001 0.00001 0.00001 -0.00001 0.00000 66 3S 0.16696 0.02483 -0.06755 -0.10738 0.02658 67 3PX 0.04207 0.01827 -0.33582 0.53509 0.02317 68 3PY -0.01833 -0.25968 0.05463 -0.23367 0.02765 69 3PZ 0.00000 -0.00001 0.00001 -0.00001 0.00001 70 4XX 0.30641 0.19094 -0.11806 0.79915 0.02431 71 4YY -0.13621 0.15895 -0.83843 1.38565 0.12319 72 4ZZ -0.12376 0.22337 -0.61087 0.81174 0.05433 73 4XY -0.27571 0.28178 -0.33847 0.36557 -0.06005 74 4XZ 0.00000 0.00000 -0.00002 0.00002 -0.00001 75 4YZ -0.00001 -0.00001 0.00000 0.00003 0.00001 76 10 N 1S -0.06407 -0.06466 0.01132 -0.01425 -0.10777 77 2S 0.34812 0.18737 -0.03276 0.22084 0.13088 78 2PX -0.02923 -0.06505 -0.06740 -0.02574 0.06583 79 2PY 0.25991 0.45887 -0.08903 0.22965 0.11630 80 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 3S 0.40950 0.61426 -0.10758 -0.65442 1.18149 82 3PX -0.05173 -0.14533 -0.31856 -0.07221 0.39970 83 3PY 0.46131 0.76826 -0.17283 0.64418 -0.16282 84 3PZ 0.00000 0.00001 0.00000 0.00001 -0.00002 85 4XX -0.19026 -0.69401 0.17824 -0.78328 -0.21670 86 4YY 0.09120 0.63025 -0.16704 0.35822 0.00450 87 4ZZ -0.25995 -0.33339 0.05835 -0.02502 -0.47196 88 4XY -0.03715 -0.22546 -0.24947 -0.14990 -0.08365 89 4XZ 0.00000 0.00000 0.00001 0.00001 -0.00001 90 4YZ -0.00001 -0.00002 0.00000 0.00000 0.00000 91 11 N 1S -0.06389 0.02251 -0.06169 -0.01440 -0.00522 92 2S 0.34680 -0.06518 0.17861 0.22102 0.00654 93 2PX 0.23858 -0.17739 0.39401 0.21194 0.06351 94 2PY -0.10413 -0.00258 -0.20141 -0.09261 0.13208 95 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 96 3S 0.40818 -0.21406 0.58627 -0.65266 0.05672 97 3PX 0.42339 -0.37716 0.63412 0.59380 0.27439 98 3PY -0.18503 -0.18469 -0.40474 -0.25970 0.65228 99 3PZ 0.00001 0.00000 0.00002 0.00000 -0.00001 100 4XX 0.04824 -0.32617 0.35224 0.18523 -0.06403 101 4YY -0.14721 0.34821 -0.41316 -0.61052 0.05350 102 4ZZ -0.25926 0.11614 -0.31805 -0.02569 -0.02282 103 4XY -0.12131 0.01728 -0.62445 -0.49592 -0.07288 104 4XZ 0.00003 -0.00003 0.00003 0.00003 0.00000 105 4YZ -0.00002 0.00000 -0.00002 0.00002 0.00001 106 12 N 1S -0.06395 0.04212 0.05037 -0.01438 0.11296 107 2S 0.34728 -0.12194 -0.14582 0.22097 -0.13690 108 2PX -0.20996 0.27845 0.26044 -0.18610 0.05075 109 2PY -0.15465 0.13092 0.25442 -0.13735 0.12199 110 2PZ 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 111 3S 0.40860 -0.40042 -0.47861 -0.65301 -1.23962 112 3PX -0.37244 0.56384 0.35844 -0.52140 -0.37002 113 3PY -0.27487 0.09096 0.53624 -0.38514 0.13554 114 3PZ 0.00002 -0.00001 -0.00002 -0.00002 -0.00004 115 4XX -0.00668 -0.29689 0.02129 -0.03971 0.03449 116 4YY -0.09229 0.33833 0.02843 -0.38551 0.18724 117 4ZZ -0.25950 0.21721 0.25967 -0.02558 0.49478 118 4XY 0.15857 -0.42897 -0.64691 0.64595 -0.12904 119 4XZ -0.00006 0.00007 0.00004 -0.00003 0.00000 120 4YZ -0.00005 0.00002 0.00006 0.00000 0.00002 116 117 118 119 120 V V V V V Eigenvalues -- 3.62913 4.02028 4.16614 4.16622 4.31300 1 1 H 1S 0.38077 0.43373 -0.01071 0.02343 -0.10163 2 2S 0.01122 -0.17187 -0.17360 0.37622 -0.14974 3 3PX 0.36031 0.41575 0.02094 0.08563 -0.13653 4 3PY -0.15881 -0.18158 0.12653 0.02514 0.05961 5 3PZ -0.00001 -0.00001 0.00001 0.00000 0.00000 6 2 H 1S -0.10758 -0.20238 -0.29578 -0.41850 0.59195 7 2S -0.08358 -0.15138 -0.01879 -0.02651 -0.05672 8 3PX -0.01043 -0.20354 -0.27608 -0.35626 0.43888 9 3PY -0.23063 -0.15013 -0.16974 -0.28672 0.32367 10 3PZ 0.00001 0.00002 0.00002 0.00004 -0.00005 11 3 H 1S -0.20385 0.43366 0.02585 -0.00240 -0.10152 12 2S -0.00574 -0.17199 0.41243 -0.03784 -0.14967 13 3PX 0.05105 -0.05063 0.00406 0.13625 0.01661 14 3PY -0.20636 0.45074 0.07611 0.00833 -0.14792 15 3PZ 0.00002 -0.00003 -0.00001 0.00000 0.00001 16 4 H 1S 0.23117 -0.20234 -0.21460 0.46548 0.59196 17 2S 0.17974 -0.15136 -0.01361 0.02951 -0.05673 18 3PX -0.28969 0.23174 0.22683 -0.46011 -0.49973 19 3PY 0.11750 -0.10120 -0.06596 0.21620 0.21825 20 3PZ -0.00001 0.00001 0.00000 -0.00002 -0.00002 21 5 H 1S -0.17686 0.43368 -0.01477 -0.02117 -0.10162 22 2S -0.00489 -0.17184 -0.23912 -0.33831 -0.14968 23 3PX 0.16439 -0.36503 -0.03148 0.09650 0.11988 24 3PY 0.08520 -0.26932 0.11570 -0.02702 0.08840 25 3PZ -0.00001 0.00002 0.00000 -0.00001 -0.00001 26 6 H 1S -0.12406 -0.20247 0.51022 -0.04685 0.59197 27 2S -0.09638 -0.15146 0.03233 -0.00296 -0.05673 28 3PX 0.15135 -0.02824 0.06523 0.02729 0.06088 29 3PY 0.18558 0.25146 -0.55322 0.05455 -0.54193 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 31 7 B 1S 0.16532 -0.19176 0.03824 0.05416 0.02319 32 2S -1.28033 1.28629 -0.27733 -0.39275 -0.59792 33 2PX 0.01688 -0.09239 -0.10665 -0.01216 -0.07579 34 2PY 0.00210 -0.06813 0.05823 -0.10578 -0.05602 35 2PZ 0.00000 0.00001 0.00001 0.00000 0.00000 36 3S 0.30149 -0.57821 -0.52143 -0.73748 -0.54287 37 3PX -0.10848 0.45959 0.76692 0.40088 0.30868 38 3PY -0.04186 0.33938 -0.10922 0.77273 0.22772 39 3PZ 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 40 4XX 0.78523 -1.08669 0.47358 0.21011 0.51915 41 4YY 0.87478 -0.78906 0.06583 0.55387 0.48478 42 4ZZ 0.61168 -0.63581 0.15662 0.22171 0.14164 43 4XY 0.08114 -0.55607 -0.12649 -0.01427 0.06451 44 4XZ -0.00001 0.00001 -0.00001 0.00000 -0.00001 45 4YZ 0.00000 0.00002 0.00001 0.00000 0.00000 46 8 B 1S 0.19053 -0.19173 -0.06610 0.00609 0.02316 47 2S -1.47577 1.28604 0.47939 -0.04417 -0.59769 48 2PX 0.00990 -0.01281 0.02216 0.13259 -0.01054 49 2PY -0.01621 0.11411 -0.08651 0.02306 0.09367 50 2PZ 0.00000 -0.00002 0.00001 0.00000 -0.00001 51 3S 0.34735 -0.57854 0.89925 -0.08254 -0.54289 52 3PX -0.04348 0.06378 -0.16687 -0.64862 0.04284 53 3PY 0.12498 -0.56807 0.93980 -0.16082 -0.38118 54 3PZ -0.00002 0.00004 -0.00005 -0.00001 0.00004 55 4XX 0.88252 -0.44614 -0.54618 -0.01173 0.44495 56 4YY 1.03067 -1.42916 -0.38602 0.09754 0.55863 57 4ZZ 0.70501 -0.63569 -0.27059 0.02491 0.14156 58 4XY 0.05235 0.12918 0.00912 0.31364 -0.01496 59 4XZ 0.00001 0.00000 -0.00001 -0.00004 0.00001 60 4YZ -0.00002 0.00006 0.00001 0.00000 -0.00003 61 9 B 1S -0.35551 -0.19179 0.02772 -0.06020 0.02319 62 2S 2.75399 1.28655 -0.20095 0.43654 -0.59786 63 2PX 0.02972 0.10523 0.08319 -0.05138 0.08639 64 2PY -0.01343 -0.04592 0.09745 0.08406 -0.03774 65 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 66 3S -0.64888 -0.57829 -0.37835 0.82017 -0.54297 67 3PX -0.21978 -0.52354 -0.60916 0.68486 -0.35163 68 3PY 0.09745 0.22885 -0.39313 -0.60289 0.15360 69 3PZ 0.00001 0.00001 -0.00003 -0.00002 0.00001 70 4XX -1.86637 -1.28066 0.35894 -0.29185 0.54171 71 4YY -1.70349 -0.59546 0.03218 -0.55742 0.46227 72 4ZZ -1.31548 -0.63593 0.11351 -0.24649 0.14162 73 4XY 0.09648 0.42693 0.22558 0.03234 -0.04953 74 4XZ 0.00001 0.00002 0.00001 0.00001 0.00000 75 4YZ -0.00001 0.00001 -0.00001 -0.00002 0.00002 76 10 N 1S -0.06824 -0.16780 -0.41213 0.03788 -0.23296 77 2S 0.08296 0.10047 0.48985 -0.04501 0.45177 78 2PX -0.13072 -0.01190 0.01365 0.03073 0.02066 79 2PY 0.05431 0.10582 -0.09490 0.01230 -0.18365 80 2PZ 0.00000 0.00000 0.00001 0.00000 0.00001 81 3S 0.74815 2.07628 3.46086 -0.31814 1.60262 82 3PX -0.58026 0.05644 0.04502 -0.27831 0.03940 83 3PY -0.19658 -0.50305 -0.62599 0.02671 -0.35045 84 3PZ -0.00001 -0.00002 -0.00001 0.00001 -0.00001 85 4XX -0.15997 -0.66331 -1.32923 0.12081 -0.74795 86 4YY 0.02561 -0.00201 -1.73397 0.16071 -1.39236 87 4ZZ -0.29885 -0.59809 -1.22781 0.11285 -0.54754 88 4XY 0.06180 -0.08686 0.05380 0.00211 0.08462 89 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 90 4YZ 0.00001 0.00001 0.00001 0.00001 -0.00001 91 11 N 1S 0.12743 -0.16800 0.17321 -0.37581 -0.23295 92 2S -0.15451 0.10065 -0.20592 0.44669 0.45172 93 2PX -0.11469 0.09761 0.04858 -0.07477 -0.16935 94 2PY 0.05663 -0.04259 0.01052 0.04730 0.07393 95 2PZ -0.00001 0.00000 0.00001 -0.00002 -0.00001 96 3S -1.39824 2.07811 -1.45410 3.15559 1.60253 97 3PX 0.23617 -0.46423 0.14155 -0.56997 -0.32317 98 3PY -0.07155 0.20288 -0.33416 0.12336 0.14114 99 3PZ -0.00001 0.00001 0.00002 0.00002 -0.00001 100 4XX 0.02334 -0.10289 0.70732 -1.52370 -1.29459 101 4YY 0.22689 -0.56372 0.58027 -1.26979 -0.84566 102 4ZZ 0.55814 -0.59873 0.51598 -1.11954 -0.54753 103 4XY 0.12088 -0.28730 -0.06966 0.16271 0.27994 104 4XZ -0.00001 0.00001 0.00002 -0.00002 -0.00002 105 4YZ 0.00001 0.00001 -0.00001 0.00000 0.00001 106 12 N 1S -0.05919 -0.16796 0.23880 0.33795 -0.23297 107 2S 0.07194 0.10058 -0.28388 -0.40167 0.45176 108 2PX -0.12492 -0.08572 -0.06023 -0.05228 0.14871 109 2PY 0.06918 -0.06319 -0.01192 -0.06154 0.10966 110 2PZ 0.00001 0.00001 0.00002 0.00003 -0.00003 111 3S 0.64895 2.07786 -2.00493 -2.83794 1.60275 112 3PX -0.28114 0.40759 -0.15911 -0.50799 0.28383 113 3PY 0.57213 0.30083 -0.39621 -0.17751 0.20934 114 3PZ 0.00001 0.00003 -0.00001 -0.00003 -0.00001 115 4XX -0.11096 -0.23305 0.92800 1.30293 -1.16772 116 4YY -0.00558 -0.43327 0.84715 1.20905 -0.97268 117 4ZZ -0.25923 -0.59862 0.71141 1.00680 -0.54759 118 4XY 0.10120 0.37413 0.13117 0.18926 -0.36451 119 4XZ -0.00002 -0.00001 -0.00002 -0.00003 0.00003 120 4YZ 0.00002 0.00000 -0.00003 -0.00001 0.00002 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.21119 2 2S 0.22740 0.26853 3 3PX 0.00780 0.00744 0.00033 4 3PY -0.00340 -0.00325 -0.00014 0.00008 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 6 2 H 1S -0.01649 -0.02799 0.00042 0.00026 0.00000 7 2S -0.00714 -0.01418 0.00037 0.00044 0.00000 8 3PX 0.00021 0.00117 0.00001 0.00000 0.00000 9 3PY -0.00076 -0.00290 0.00005 -0.00009 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 11 3 H 1S -0.00565 -0.01762 0.00010 -0.00031 0.00000 12 2S -0.01763 -0.04102 -0.00010 -0.00058 0.00000 13 3PX -0.00026 -0.00059 0.00000 0.00001 0.00000 14 3PY 0.00019 0.00008 0.00001 -0.00001 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00258 0.01148 0.00013 -0.00006 0.00000 17 2S 0.00325 0.01221 0.00004 -0.00002 0.00000 18 3PX 0.00023 0.00043 -0.00001 -0.00001 0.00000 19 3PY -0.00010 -0.00019 -0.00001 -0.00002 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 21 5 H 1S -0.00565 -0.01762 0.00029 0.00013 0.00000 22 2S -0.01762 -0.04100 0.00036 0.00047 0.00000 23 3PX -0.00032 -0.00045 -0.00001 0.00000 0.00000 24 3PY 0.00007 0.00038 -0.00001 0.00001 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.01649 -0.02800 0.00009 -0.00049 0.00000 27 2S -0.00715 -0.01418 -0.00007 -0.00057 0.00000 28 3PX 0.00070 0.00292 -0.00007 -0.00002 0.00000 29 3PY 0.00036 0.00112 -0.00007 -0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 31 7 B 1S -0.00667 -0.00989 0.00007 0.00013 0.00000 32 2S 0.01332 0.02982 -0.00029 0.00002 0.00000 33 2PX -0.02348 -0.06636 0.00065 -0.00031 0.00000 34 2PY 0.01293 0.02919 0.00033 0.00020 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 36 3S 0.02016 0.02593 0.00041 -0.00026 0.00000 37 3PX -0.00619 -0.00769 -0.00018 -0.00001 0.00000 38 3PY 0.01177 0.02081 0.00005 -0.00028 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 40 4XX -0.00199 -0.00063 -0.00005 0.00015 0.00000 41 4YY 0.00035 -0.00113 0.00001 -0.00008 0.00000 42 4ZZ -0.00027 -0.00147 0.00004 -0.00002 0.00000 43 4XY -0.00200 -0.00569 0.00003 0.00005 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00014 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 46 8 B 1S -0.00667 -0.00989 -0.00005 -0.00014 0.00000 47 2S 0.01332 0.02982 -0.00021 0.00020 0.00000 48 2PX -0.02545 -0.06651 0.00040 0.00009 0.00000 49 2PY 0.00843 0.02883 -0.00054 0.00045 0.00000 50 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00026 51 3S 0.02015 0.02592 0.00047 -0.00012 0.00000 52 3PX -0.01284 -0.02049 -0.00025 -0.00003 0.00000 53 3PY -0.00347 -0.00852 -0.00008 -0.00021 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 55 4XX 0.00100 0.00401 -0.00002 0.00005 0.00000 56 4YY -0.00264 -0.00578 -0.00006 -0.00006 0.00000 57 4ZZ -0.00027 -0.00147 0.00004 -0.00002 0.00000 58 4XY 0.00120 -0.00072 0.00012 0.00006 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00017 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 61 9 B 1S -0.07013 -0.04157 -0.00345 0.00151 0.00000 62 2S 0.10331 0.06313 0.00579 -0.00253 0.00000 63 2PX -0.20400 -0.24332 -0.00621 0.00377 0.00000 64 2PY 0.08909 0.10627 0.00377 0.00078 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00194 66 3S 0.08993 0.07572 0.00403 -0.00176 0.00000 67 3PX -0.04459 -0.03303 -0.00222 0.00113 0.00000 68 3PY 0.01948 0.01443 0.00113 -0.00014 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00107 70 4XX 0.01092 0.01459 0.00035 0.00005 0.00000 71 4YY -0.00748 -0.01221 -0.00015 -0.00014 0.00000 72 4ZZ -0.00229 0.00059 -0.00022 0.00010 0.00000 73 4XY -0.01147 -0.01670 -0.00014 0.00028 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00013 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00006 76 10 N 1S 0.00876 0.01323 -0.00044 -0.00053 0.00000 77 2S -0.02134 -0.02947 0.00066 0.00119 0.00000 78 2PX 0.04284 0.12382 -0.00200 -0.00065 0.00000 79 2PY 0.00183 -0.00094 0.00005 -0.00159 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 81 3S -0.03499 -0.04890 0.00041 0.00125 0.00000 82 3PX 0.02112 0.05898 -0.00085 -0.00022 0.00000 83 3PY -0.00897 -0.00917 -0.00043 -0.00051 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 85 4XX 0.00675 0.00782 0.00022 -0.00007 0.00000 86 4YY -0.00425 -0.00542 -0.00016 -0.00002 0.00000 87 4ZZ 0.00040 0.00102 -0.00004 -0.00001 0.00000 88 4XY -0.00083 -0.00226 0.00003 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 91 11 N 1S 0.00004 0.00099 0.00009 -0.00004 0.00000 92 2S 0.00001 -0.00327 -0.00012 0.00005 0.00000 93 2PX 0.00063 0.00970 0.00024 -0.00045 0.00000 94 2PY -0.00028 -0.00425 -0.00045 -0.00059 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 96 3S 0.00588 0.01240 -0.00021 0.00009 0.00000 97 3PX 0.00363 0.00748 0.00021 -0.00031 0.00000 98 3PY -0.00159 -0.00328 -0.00031 -0.00038 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00140 100 4XX 0.00043 0.00165 -0.00001 0.00001 0.00000 101 4YY -0.00077 -0.00177 0.00000 0.00000 0.00000 102 4ZZ 0.00030 -0.00014 0.00003 -0.00001 0.00000 103 4XY -0.00074 -0.00213 0.00001 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 12 N 1S 0.00876 0.01323 0.00009 0.00068 0.00000 107 2S -0.02134 -0.02947 -0.00042 -0.00130 0.00000 108 2PX 0.02778 0.08485 -0.00148 0.00053 0.00000 109 2PY -0.03267 -0.09019 -0.00016 -0.00212 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 111 3S -0.03498 -0.04889 -0.00063 -0.00115 0.00000 112 3PX 0.02094 0.04681 -0.00034 0.00004 0.00000 113 3PY -0.00940 -0.03704 0.00025 -0.00102 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 115 4XX 0.00155 0.00265 0.00003 0.00004 0.00000 116 4YY 0.00095 -0.00025 0.00009 -0.00002 0.00000 117 4ZZ 0.00040 0.00102 -0.00002 0.00003 0.00000 118 4XY -0.00639 -0.00779 -0.00016 0.00014 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 6 7 8 9 10 6 2 H 1S 0.21647 7 2S 0.12060 0.07785 8 3PX 0.01002 0.00411 0.00088 9 3PY 0.00739 0.00303 0.00023 0.00073 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 11 3 H 1S -0.01649 -0.00715 -0.00066 0.00043 0.00000 12 2S -0.02799 -0.01418 -0.00243 0.00197 0.00000 13 3PX 0.00038 0.00053 -0.00007 0.00002 0.00000 14 3PY 0.00032 0.00022 0.00007 -0.00002 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 16 4 H 1S -0.01099 -0.01574 0.00057 -0.00068 0.00000 17 2S -0.01574 -0.01597 0.00049 -0.00086 0.00000 18 3PX -0.00040 -0.00029 0.00008 -0.00003 0.00000 19 3PY -0.00079 -0.00094 0.00006 -0.00005 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 21 5 H 1S 0.00258 0.00325 -0.00021 -0.00015 0.00000 22 2S 0.01148 0.01220 -0.00038 -0.00028 0.00000 23 3PX -0.00011 -0.00004 -0.00001 0.00001 0.00000 24 3PY -0.00008 -0.00003 0.00001 -0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 26 6 H 1S -0.01099 -0.01575 -0.00048 0.00074 0.00000 27 2S -0.01575 -0.01598 -0.00067 0.00072 0.00000 28 3PX -0.00087 -0.00099 -0.00003 0.00010 0.00000 29 3PY -0.00015 0.00000 0.00000 0.00006 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 31 7 B 1S -0.00222 -0.00217 -0.00016 -0.00012 0.00000 32 2S 0.00161 0.00190 0.00011 0.00008 0.00000 33 2PX -0.00347 -0.00353 -0.00016 -0.00018 0.00000 34 2PY -0.00255 -0.00260 -0.00018 -0.00005 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00238 36 3S 0.00520 0.00414 0.00044 0.00032 0.00000 37 3PX -0.00834 -0.00760 0.00029 -0.00054 0.00000 38 3PY -0.00615 -0.00561 -0.00054 0.00062 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 40 4XX 0.00066 0.00084 0.00002 -0.00009 0.00000 41 4YY 0.00027 -0.00005 -0.00003 0.00008 0.00000 42 4ZZ -0.00036 -0.00018 -0.00002 -0.00001 0.00000 43 4XY 0.00072 0.00166 -0.00011 -0.00005 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.01391 0.01362 -0.00094 0.00121 0.00000 47 2S -0.02703 -0.02178 0.00277 -0.00315 0.00000 48 2PX 0.03956 0.05116 -0.00754 0.00535 0.00000 49 2PY -0.01233 -0.01453 0.00109 -0.00192 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 51 3S -0.03792 -0.02009 -0.00034 -0.00244 0.00000 52 3PX 0.00954 0.00607 -0.00101 0.00205 0.00000 53 3PY -0.01362 -0.00888 -0.00159 0.00086 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 55 4XX 0.00751 0.00206 0.00094 -0.00008 0.00000 56 4YY -0.00744 -0.00384 -0.00066 0.00024 0.00000 57 4ZZ 0.00065 0.00123 -0.00028 0.00014 0.00000 58 4XY 0.00982 0.01005 -0.00049 0.00023 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00079 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00032 61 9 B 1S 0.01391 0.01362 0.00088 -0.00126 0.00000 62 2S -0.02702 -0.02177 -0.00219 0.00358 0.00000 63 2PX -0.00009 0.00123 -0.00059 -0.00106 0.00000 64 2PY 0.04144 0.05317 0.00321 -0.00886 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 66 3S -0.03793 -0.02009 -0.00243 0.00039 0.00000 67 3PX -0.01020 -0.00670 0.00082 -0.00215 0.00000 68 3PY 0.01314 0.00842 0.00149 -0.00098 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 70 4XX -0.00133 0.00159 0.00008 -0.00082 0.00000 71 4YY 0.00140 -0.00337 0.00016 0.00104 0.00000 72 4ZZ 0.00065 0.00123 0.00005 -0.00031 0.00000 73 4XY 0.01298 0.01022 0.00012 0.00009 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00007 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00084 76 10 N 1S -0.00720 -0.00583 0.00001 0.00049 0.00000 77 2S 0.01598 0.01274 0.00014 -0.00114 0.00000 78 2PX -0.01907 -0.02133 -0.00002 0.00188 0.00000 79 2PY -0.02218 -0.02985 -0.00046 0.00167 0.00000 80 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00207 81 3S 0.03459 0.02305 0.00034 0.00017 0.00000 82 3PX -0.01533 -0.01393 0.00037 -0.00020 0.00000 83 3PY -0.01483 -0.01630 -0.00024 0.00040 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 85 4XX -0.00058 0.00010 0.00004 -0.00013 0.00000 86 4YY -0.00152 -0.00196 -0.00006 0.00020 0.00000 87 4ZZ 0.00016 0.00025 0.00003 -0.00001 0.00000 88 4XY -0.00061 -0.00054 -0.00006 0.00008 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00018 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00011 91 11 N 1S -0.00720 -0.00582 0.00048 -0.00013 0.00000 92 2S 0.01598 0.01273 -0.00105 0.00047 0.00000 93 2PX -0.02682 -0.03481 0.00193 -0.00106 0.00000 94 2PY -0.01167 -0.01156 0.00127 -0.00027 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 96 3S 0.03458 0.02304 0.00027 0.00027 0.00000 97 3PX -0.01870 -0.01968 0.00027 -0.00021 0.00000 98 3PY -0.01026 -0.00850 -0.00017 0.00049 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 100 4XX -0.00173 -0.00205 0.00018 -0.00014 0.00000 101 4YY -0.00036 0.00018 -0.00012 0.00010 0.00000 102 4ZZ 0.00016 0.00025 0.00000 0.00004 0.00000 103 4XY -0.00020 0.00022 -0.00004 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00016 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00014 106 12 N 1S -0.05467 -0.00411 -0.00664 -0.00489 0.00000 107 2S 0.11138 0.00501 0.01326 0.00978 0.00000 108 2PX -0.23482 -0.15461 -0.00139 -0.01388 0.00000 109 2PY -0.17321 -0.11404 -0.01388 0.00719 0.00000 110 2PZ 0.00002 0.00001 0.00000 0.00000 0.01815 111 3S 0.11441 0.00485 0.01343 0.00991 0.00000 112 3PX -0.10338 -0.06824 -0.00078 -0.00576 0.00000 113 3PY -0.07626 -0.05034 -0.00576 0.00278 0.00000 114 3PZ 0.00001 0.00001 0.00000 0.00000 0.01374 115 4XX 0.00291 0.00280 0.00004 -0.00012 0.00000 116 4YY -0.00160 -0.00022 -0.00021 -0.00001 0.00000 117 4ZZ -0.00703 -0.00251 -0.00053 -0.00039 0.00000 118 4XY 0.00844 0.00565 0.00018 0.00019 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00007 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 11 12 13 14 15 11 3 H 1S 0.21118 12 2S 0.22741 0.26856 13 3PX -0.00095 -0.00091 0.00003 14 3PY 0.00845 0.00807 -0.00004 0.00039 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 16 4 H 1S -0.01649 -0.02798 -0.00044 0.00023 0.00000 17 2S -0.00715 -0.01418 -0.00056 0.00010 0.00000 18 3PX 0.00055 0.00193 -0.00004 -0.00008 0.00000 19 3PY 0.00056 0.00246 -0.00003 -0.00004 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 21 5 H 1S -0.00565 -0.01763 0.00021 0.00024 0.00000 22 2S -0.01762 -0.04102 0.00055 0.00021 0.00000 23 3PX -0.00003 0.00023 0.00000 -0.00001 0.00000 24 3PY -0.00032 -0.00055 0.00000 -0.00001 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00257 0.01147 -0.00002 0.00014 0.00000 27 2S 0.00325 0.01219 -0.00001 0.00005 0.00000 28 3PX -0.00003 -0.00005 -0.00002 0.00000 0.00000 29 3PY 0.00025 0.00046 0.00000 -0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 31 7 B 1S -0.00667 -0.00989 0.00015 0.00002 0.00000 32 2S 0.01332 0.02982 -0.00007 -0.00028 0.00000 33 2PX 0.00543 0.00829 0.00024 0.00046 0.00000 34 2PY -0.02625 -0.07202 -0.00018 0.00061 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 36 3S 0.02015 0.02592 -0.00013 0.00047 0.00000 37 3PX 0.00942 0.01762 -0.00026 0.00007 0.00000 38 3PY -0.00938 -0.01349 0.00002 -0.00020 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 40 4XX -0.00083 -0.00386 -0.00003 0.00003 0.00000 41 4YY -0.00081 0.00210 0.00008 -0.00009 0.00000 42 4ZZ -0.00027 -0.00147 0.00000 0.00004 0.00000 43 4XY -0.00242 -0.00454 0.00012 -0.00003 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00006 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00016 46 8 B 1S -0.07013 -0.04157 0.00042 -0.00375 0.00000 47 2S 0.10330 0.06311 -0.00071 0.00628 0.00000 48 2PX 0.02485 0.02964 0.00230 0.00114 0.00000 49 2PY -0.22121 -0.26387 0.00114 -0.00773 0.00000 50 2PZ 0.00001 0.00002 0.00000 0.00000 0.00194 51 3S 0.08993 0.07572 -0.00049 0.00437 0.00000 52 3PX 0.00544 0.00403 0.00031 0.00034 0.00000 53 3PY -0.04835 -0.03581 0.00034 -0.00268 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00107 55 4XX -0.01148 -0.01803 -0.00004 -0.00017 0.00000 56 4YY 0.01492 0.02042 0.00001 0.00039 0.00000 57 4ZZ -0.00229 0.00059 0.00003 -0.00024 0.00000 58 4XY -0.00347 -0.00505 0.00030 -0.00004 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00014 61 9 B 1S -0.00667 -0.00989 -0.00015 -0.00001 0.00000 62 2S 0.01332 0.02982 0.00013 -0.00026 0.00000 63 2PX 0.00054 0.00791 0.00032 -0.00052 0.00000 64 2PY -0.02680 -0.07206 0.00012 0.00053 0.00000 65 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00026 66 3S 0.02015 0.02593 0.00002 0.00049 0.00000 67 3PX -0.00710 -0.01418 -0.00024 -0.00008 0.00000 68 3PY -0.01124 -0.01706 -0.00003 -0.00022 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 70 4XX -0.00174 -0.00527 -0.00002 0.00000 0.00000 71 4YY 0.00010 0.00351 -0.00001 -0.00008 0.00000 72 4ZZ -0.00027 -0.00147 -0.00001 0.00004 0.00000 73 4XY 0.00218 0.00260 0.00012 0.00008 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00017 76 10 N 1S 0.00004 0.00098 -0.00001 0.00010 0.00000 77 2S 0.00002 -0.00326 0.00001 -0.00013 0.00000 78 2PX -0.00008 -0.00119 -0.00077 -0.00014 0.00000 79 2PY 0.00068 0.01051 -0.00014 0.00042 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 81 3S 0.00588 0.01241 0.00003 -0.00023 0.00000 82 3PX -0.00044 -0.00091 -0.00050 -0.00010 0.00000 83 3PY 0.00394 0.00812 -0.00010 0.00033 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00140 85 4XX -0.00103 -0.00251 0.00000 0.00000 0.00000 86 4YY 0.00068 0.00239 0.00000 -0.00001 0.00000 87 4ZZ 0.00030 -0.00013 0.00000 0.00003 0.00000 88 4XY -0.00022 -0.00064 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 91 11 N 1S 0.00876 0.01324 -0.00063 -0.00026 0.00000 92 2S -0.02134 -0.02947 0.00134 0.00028 0.00000 93 2PX 0.01441 0.03572 -0.00180 -0.00002 0.00000 94 2PY 0.04039 0.11857 -0.00071 -0.00180 0.00000 95 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00292 96 3S -0.03500 -0.04893 0.00132 0.00003 0.00000 97 3PX -0.00232 0.00870 -0.00072 -0.00047 0.00000 98 3PY 0.02283 0.05906 -0.00026 -0.00063 0.00000 99 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00212 100 4XX -0.00369 -0.00537 -0.00006 -0.00009 0.00000 101 4YY 0.00619 0.00777 -0.00001 0.00018 0.00000 102 4ZZ 0.00040 0.00102 -0.00002 -0.00004 0.00000 103 4XY 0.00290 0.00245 0.00003 0.00015 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 106 12 N 1S 0.00876 0.01323 0.00068 -0.00011 0.00000 107 2S -0.02134 -0.02947 -0.00137 -0.00002 0.00000 108 2PX -0.02301 -0.06113 -0.00196 -0.00002 0.00000 109 2PY 0.03619 0.10771 0.00068 -0.00164 0.00000 110 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00292 111 3S -0.03499 -0.04891 -0.00129 -0.00026 0.00000 112 3PX -0.00280 -0.02158 -0.00088 0.00042 0.00000 113 3PY 0.02278 0.05566 0.00021 -0.00048 0.00000 114 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00212 115 4XX -0.00212 -0.00380 0.00005 -0.00001 0.00000 116 4YY 0.00462 0.00621 0.00000 0.00012 0.00000 117 4ZZ 0.00040 0.00102 0.00002 -0.00003 0.00000 118 4XY -0.00509 -0.00549 0.00008 -0.00019 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 16 17 18 19 20 16 4 H 1S 0.21647 17 2S 0.12060 0.07785 18 3PX -0.01141 -0.00468 0.00097 19 3PY 0.00499 0.00204 -0.00018 0.00064 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 21 5 H 1S -0.01648 -0.00715 -0.00004 -0.00079 0.00000 22 2S -0.02796 -0.01417 -0.00049 -0.00309 0.00000 23 3PX -0.00047 -0.00046 0.00001 -0.00003 0.00000 24 3PY 0.00016 0.00035 0.00002 -0.00010 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 26 6 H 1S -0.01099 -0.01574 0.00030 0.00083 0.00000 27 2S -0.01575 -0.01597 0.00050 0.00085 0.00000 28 3PX 0.00088 0.00096 0.00000 -0.00011 0.00000 29 3PY 0.00004 0.00022 -0.00002 0.00004 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 31 7 B 1S 0.01391 0.01362 -0.00058 -0.00142 0.00000 32 2S -0.02703 -0.02178 0.00135 0.00398 0.00000 33 2PX -0.00910 -0.01300 -0.00054 0.00295 0.00000 34 2PY 0.04043 0.05157 -0.00131 -0.00892 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 36 3S -0.03790 -0.02007 0.00228 0.00092 0.00000 37 3PX 0.00699 0.00463 0.00059 0.00251 0.00000 38 3PY 0.01505 0.00968 -0.00113 -0.00074 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 40 4XX 0.00367 0.00518 0.00003 -0.00070 0.00000 41 4YY -0.00360 -0.00696 -0.00031 0.00087 0.00000 42 4ZZ 0.00065 0.00123 0.00002 -0.00031 0.00000 43 4XY -0.01238 -0.00797 0.00024 -0.00050 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00012 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00084 46 8 B 1S 0.01391 0.01362 0.00065 0.00139 0.00000 47 2S -0.02703 -0.02178 -0.00200 -0.00369 0.00000 48 2PX -0.03583 -0.04666 -0.00587 -0.00625 0.00000 49 2PY -0.02080 -0.02552 -0.00198 -0.00359 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 51 3S -0.03793 -0.02010 0.00088 -0.00230 0.00000 52 3PX -0.00628 -0.00395 -0.00082 -0.00244 0.00000 53 3PY -0.01539 -0.01000 0.00121 0.00066 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 55 4XX 0.01045 0.00553 -0.00067 -0.00013 0.00000 56 4YY -0.01038 -0.00731 0.00036 0.00022 0.00000 57 4ZZ 0.00065 0.00123 0.00024 0.00020 0.00000 58 4XY -0.00512 -0.00759 -0.00076 -0.00046 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00070 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00048 61 9 B 1S -0.00222 -0.00216 0.00018 -0.00008 0.00000 62 2S 0.00161 0.00189 -0.00013 0.00006 0.00000 63 2PX 0.00395 0.00401 -0.00023 0.00014 0.00000 64 2PY -0.00172 -0.00175 0.00014 0.00003 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00238 66 3S 0.00520 0.00413 -0.00050 0.00022 0.00000 67 3PX 0.00949 0.00866 0.00008 0.00041 0.00000 68 3PY -0.00415 -0.00378 0.00041 0.00084 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 70 4XX 0.00091 0.00142 0.00005 -0.00009 0.00000 71 4YY 0.00002 -0.00063 -0.00003 0.00009 0.00000 72 4ZZ -0.00036 -0.00017 0.00002 -0.00001 0.00000 73 4XY -0.00055 -0.00128 -0.00011 -0.00003 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.00720 -0.00582 -0.00012 0.00048 0.00000 77 2S 0.01598 0.01273 0.00012 -0.00115 0.00000 78 2PX 0.02352 0.02743 0.00037 -0.00217 0.00000 79 2PY -0.01739 -0.02437 0.00016 0.00128 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 81 3S 0.03456 0.02302 -0.00037 0.00009 0.00000 82 3PX 0.01823 0.01720 0.00027 0.00017 0.00000 83 3PY -0.01105 -0.01279 0.00021 0.00049 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 85 4XX -0.00085 -0.00021 0.00001 -0.00009 0.00000 86 4YY -0.00124 -0.00166 0.00000 0.00016 0.00000 87 4ZZ 0.00016 0.00025 -0.00003 -0.00002 0.00000 88 4XY 0.00078 0.00101 -0.00004 -0.00017 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00020 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00006 91 11 N 1S -0.05467 -0.00411 0.00756 -0.00330 0.00000 92 2S 0.11139 0.00502 -0.01510 0.00660 0.00000 93 2PX 0.26740 0.17606 -0.00697 0.01066 0.00000 94 2PY -0.11680 -0.07690 0.01066 0.01277 0.00000 95 2PZ 0.00001 0.00001 0.00000 0.00000 0.01816 96 3S 0.11440 0.00484 -0.01530 0.00668 0.00000 97 3PX 0.11773 0.07771 -0.00310 0.00442 0.00000 98 3PY -0.05143 -0.03394 0.00442 0.00509 0.00000 99 3PZ 0.00001 0.00000 0.00000 0.00000 0.01374 100 4XX 0.00585 0.00477 -0.00009 -0.00006 0.00000 101 4YY -0.00454 -0.00219 0.00028 -0.00002 0.00000 102 4ZZ -0.00703 -0.00251 0.00060 -0.00026 0.00000 103 4XY -0.00648 -0.00434 0.00014 -0.00017 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00008 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 12 N 1S -0.00720 -0.00582 -0.00044 -0.00024 0.00000 107 2S 0.01598 0.01273 0.00092 0.00069 0.00000 108 2PX 0.02874 0.03650 0.00187 0.00154 0.00000 109 2PY -0.00543 -0.00356 -0.00079 -0.00021 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 111 3S 0.03457 0.02302 -0.00032 0.00021 0.00000 112 3PX 0.02050 0.02107 0.00020 0.00014 0.00000 113 3PY -0.00586 -0.00393 0.00010 0.00056 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 115 4XX -0.00174 -0.00186 -0.00012 -0.00016 0.00000 116 4YY -0.00036 -0.00001 0.00007 0.00010 0.00000 117 4ZZ 0.00016 0.00025 0.00000 0.00004 0.00000 118 4XY -0.00017 -0.00076 -0.00010 -0.00008 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00018 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00010 21 22 23 24 25 21 5 H 1S 0.21119 22 2S 0.22740 0.26855 23 3PX -0.00685 -0.00653 0.00026 24 3PY -0.00505 -0.00482 0.00018 0.00015 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 26 6 H 1S -0.01649 -0.02798 0.00002 -0.00049 0.00000 27 2S -0.00714 -0.01417 0.00020 -0.00054 0.00000 28 3PX -0.00076 -0.00310 -0.00009 0.00001 0.00000 29 3PY 0.00019 0.00044 0.00005 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 31 7 B 1S -0.07013 -0.04156 0.00303 0.00224 0.00000 32 2S 0.10331 0.06310 -0.00508 -0.00375 0.00000 33 2PX 0.17914 0.21368 -0.00423 -0.00491 0.00000 34 2PY 0.13215 0.15765 -0.00491 -0.00120 0.00000 35 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00194 36 3S 0.08995 0.07573 -0.00354 -0.00261 0.00000 37 3PX 0.03915 0.02898 -0.00163 -0.00147 0.00000 38 3PY 0.02887 0.02137 -0.00147 -0.00073 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00107 40 4XX 0.00572 0.00701 -0.00030 0.00009 0.00000 41 4YY -0.00228 -0.00463 0.00013 -0.00021 0.00000 42 4ZZ -0.00229 0.00059 0.00019 0.00014 0.00000 43 4XY 0.01494 0.02175 -0.00020 -0.00026 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00011 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00008 46 8 B 1S -0.00667 -0.00989 0.00008 -0.00012 0.00000 47 2S 0.01332 0.02982 0.00016 0.00024 0.00000 48 2PX 0.02294 0.05845 0.00030 -0.00013 0.00000 49 2PY 0.01387 0.04286 0.00051 0.00055 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 51 3S 0.02015 0.02592 -0.00043 -0.00022 0.00000 52 3PX 0.01329 0.02187 -0.00027 0.00001 0.00000 53 3PY -0.00054 -0.00375 0.00006 -0.00018 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 55 4XX 0.00127 0.00326 -0.00004 0.00006 0.00000 56 4YY -0.00291 -0.00503 0.00012 -0.00005 0.00000 57 4ZZ -0.00027 -0.00147 -0.00004 -0.00003 0.00000 58 4XY -0.00017 0.00309 0.00010 -0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00016 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 61 9 B 1S -0.00667 -0.00989 -0.00009 0.00011 0.00000 62 2S 0.01332 0.02982 0.00028 0.00008 0.00000 63 2PX 0.02003 0.05823 0.00063 0.00041 0.00000 64 2PY 0.01782 0.04318 -0.00023 0.00022 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 66 3S 0.02016 0.02593 -0.00034 -0.00035 0.00000 67 3PX 0.00342 0.00289 -0.00017 0.00003 0.00000 68 3PY 0.01285 0.02199 -0.00002 -0.00029 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 70 4XX -0.00263 -0.00279 0.00000 0.00016 0.00000 71 4YY 0.00099 0.00103 0.00003 -0.00009 0.00000 72 4ZZ -0.00027 -0.00147 -0.00004 -0.00003 0.00000 73 4XY 0.00122 0.00525 0.00004 0.00002 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00011 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00013 76 10 N 1S 0.00876 0.01324 0.00054 -0.00042 0.00000 77 2S -0.02134 -0.02947 -0.00091 0.00102 0.00000 78 2PX -0.04218 -0.12055 -0.00212 0.00053 0.00000 79 2PY -0.00772 -0.02836 -0.00016 -0.00148 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 81 3S -0.03501 -0.04894 -0.00068 0.00113 0.00000 82 3PX -0.01861 -0.05549 -0.00097 0.00012 0.00000 83 3PY -0.01342 -0.02199 0.00033 -0.00038 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 85 4XX 0.00590 0.00632 -0.00019 -0.00011 0.00000 86 4YY -0.00340 -0.00392 0.00015 0.00001 0.00000 87 4ZZ 0.00040 0.00102 0.00004 0.00000 0.00000 88 4XY 0.00349 0.00534 -0.00006 -0.00002 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 91 11 N 1S 0.00876 0.01324 -0.00024 0.00064 0.00000 92 2S -0.02133 -0.02949 0.00070 -0.00117 0.00000 93 2PX -0.01983 -0.06269 -0.00144 -0.00038 0.00000 94 2PY -0.03802 -0.10681 0.00032 -0.00216 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 96 3S -0.03499 -0.04894 0.00088 -0.00098 0.00000 97 3PX -0.01833 -0.03741 -0.00031 0.00012 0.00000 98 3PY -0.01381 -0.04653 -0.00009 -0.00105 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 100 4XX -0.00088 -0.00041 0.00001 0.00009 0.00000 101 4YY 0.00338 0.00282 -0.00013 -0.00010 0.00000 102 4ZZ 0.00040 0.00102 0.00002 0.00004 0.00000 103 4XY 0.00591 0.00775 -0.00010 -0.00014 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 106 12 N 1S 0.00004 0.00098 -0.00008 -0.00006 0.00000 107 2S 0.00001 -0.00326 0.00011 0.00008 0.00000 108 2PX -0.00055 -0.00851 0.00000 0.00058 0.00000 109 2PY -0.00041 -0.00628 0.00058 -0.00035 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 111 3S 0.00587 0.01240 0.00018 0.00013 0.00000 112 3PX -0.00319 -0.00657 0.00004 0.00041 0.00000 113 3PY -0.00236 -0.00486 0.00041 -0.00021 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00140 115 4XX 0.00009 0.00068 0.00000 0.00001 0.00000 116 4YY -0.00043 -0.00080 0.00001 0.00000 0.00000 117 4ZZ 0.00030 -0.00013 -0.00003 -0.00002 0.00000 118 4XY 0.00097 0.00277 0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 26 27 28 29 30 26 6 H 1S 0.21647 27 2S 0.12060 0.07785 28 3PX 0.00139 0.00057 0.00057 29 3PY -0.01238 -0.00507 -0.00005 0.00105 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 31 7 B 1S 0.01391 0.01362 -0.00153 -0.00013 0.00000 32 2S -0.02702 -0.02177 0.00420 0.00011 0.00000 33 2PX 0.03593 0.04543 -0.00773 0.00091 0.00000 34 2PY -0.02063 -0.02764 0.00518 -0.00173 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 36 3S -0.03791 -0.02008 0.00155 0.00191 0.00000 37 3PX 0.01646 0.01063 -0.00024 -0.00087 0.00000 38 3PY 0.00226 0.00158 0.00277 0.00009 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 40 4XX -0.00902 -0.00979 0.00042 -0.00030 0.00000 41 4YY 0.00908 0.00801 -0.00034 -0.00002 0.00000 42 4ZZ 0.00065 0.00123 -0.00029 0.00011 0.00000 43 4XY -0.00786 -0.00263 -0.00080 0.00057 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00077 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00036 46 8 B 1S -0.00222 -0.00217 -0.00002 0.00020 0.00000 47 2S 0.00161 0.00190 0.00002 -0.00014 0.00000 48 2PX -0.00048 -0.00049 0.00008 0.00004 0.00000 49 2PY 0.00428 0.00436 0.00004 -0.00029 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00238 51 3S 0.00520 0.00414 0.00006 -0.00054 0.00000 52 3PX -0.00116 -0.00105 0.00101 0.00013 0.00000 53 3PY 0.01029 0.00939 0.00012 -0.00009 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 55 4XX -0.00017 -0.00107 0.00003 -0.00009 0.00000 56 4YY 0.00110 0.00187 -0.00003 0.00011 0.00000 57 4ZZ -0.00036 -0.00018 0.00000 0.00002 0.00000 58 4XY -0.00017 -0.00039 -0.00010 -0.00004 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 61 9 B 1S 0.01391 0.01362 0.00152 0.00021 0.00000 62 2S -0.02702 -0.02177 -0.00412 -0.00082 0.00000 63 2PX -0.03045 -0.03816 -0.00611 -0.00191 0.00000 64 2PY -0.02809 -0.03704 -0.00617 -0.00334 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 66 3S -0.03793 -0.02009 -0.00194 0.00151 0.00000 67 3PX -0.01657 -0.01073 0.00019 0.00090 0.00000 68 3PY -0.00144 -0.00081 -0.00275 -0.00034 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 70 4XX -0.01107 -0.00990 -0.00006 -0.00009 0.00000 71 4YY 0.01114 0.00812 0.00006 -0.00024 0.00000 72 4ZZ 0.00065 0.00123 0.00026 0.00017 0.00000 73 4XY 0.00256 -0.00208 -0.00076 -0.00077 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00067 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 76 10 N 1S -0.05466 -0.00411 -0.00092 0.00819 0.00000 77 2S 0.11138 0.00501 0.00184 -0.01638 0.00000 78 2PX -0.03257 -0.02144 0.01706 0.00322 0.00000 79 2PY 0.28997 0.19092 0.00322 -0.01126 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01815 81 3S 0.11438 0.00483 0.00186 -0.01659 0.00000 82 3PX -0.01435 -0.00947 0.00687 0.00134 0.00000 83 3PY 0.12768 0.08428 0.00134 -0.00487 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.01374 85 4XX -0.00680 -0.00370 -0.00001 0.00034 0.00000 86 4YY 0.00811 0.00629 -0.00001 -0.00013 0.00000 87 4ZZ -0.00702 -0.00251 -0.00007 0.00065 0.00000 88 4XY -0.00196 -0.00131 -0.00015 0.00004 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 91 11 N 1S -0.00720 -0.00582 0.00042 -0.00026 0.00000 92 2S 0.01598 0.01273 -0.00106 0.00045 0.00000 93 2PX -0.00967 -0.01518 0.00064 0.00008 0.00000 94 2PY 0.02760 0.03339 -0.00225 0.00102 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 96 3S 0.03458 0.02304 -0.00002 -0.00038 0.00000 97 3PX -0.00518 -0.00714 0.00058 0.00012 0.00000 98 3PY 0.02069 0.02021 0.00007 0.00018 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 100 4XX -0.00083 -0.00104 0.00004 -0.00003 0.00000 101 4YY -0.00127 -0.00083 0.00003 0.00002 0.00000 102 4ZZ 0.00016 0.00025 -0.00003 -0.00002 0.00000 103 4XY 0.00077 0.00130 -0.00022 0.00004 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 106 12 N 1S -0.00720 -0.00583 -0.00035 -0.00035 0.00000 107 2S 0.01599 0.01274 0.00093 0.00068 0.00000 108 2PX 0.00330 0.00740 0.00018 -0.00027 0.00000 109 2PY 0.02906 0.03593 0.00206 0.00147 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 111 3S 0.03460 0.02305 0.00011 -0.00037 0.00000 112 3PX 0.00046 0.00248 0.00060 -0.00002 0.00000 113 3PY 0.02133 0.02129 0.00002 0.00016 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 115 4XX -0.00056 -0.00054 0.00004 -0.00001 0.00000 116 4YY -0.00154 -0.00133 -0.00011 -0.00002 0.00000 117 4ZZ 0.00016 0.00025 0.00003 -0.00002 0.00000 118 4XY -0.00059 -0.00123 -0.00019 -0.00009 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 31 32 33 34 35 31 7 B 1S 2.04689 32 2S -0.01024 0.20678 33 2PX -0.00937 0.00128 0.31366 34 2PY -0.00690 0.00092 0.01051 0.30720 35 2PZ 0.00000 0.00000 -0.00001 0.00000 0.10987 36 3S -0.08815 0.10874 0.03752 0.02770 0.00000 37 3PX -0.02652 0.04059 0.04750 -0.00900 0.00000 38 3PY -0.01956 0.02994 -0.00898 0.05302 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.06058 40 4XX -0.02057 0.00360 -0.01293 0.02276 0.00000 41 4YY -0.02054 0.00446 0.00982 -0.02504 0.00000 42 4ZZ -0.01325 -0.01271 0.00429 0.00317 0.00000 43 4XY -0.00006 -0.00160 0.02063 0.00370 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00657 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00485 46 8 B 1S -0.00307 0.00813 -0.00013 -0.01617 0.00000 47 2S 0.00814 -0.01727 -0.00025 0.03593 0.00000 48 2PX 0.01177 -0.02652 0.00140 0.04779 0.00000 49 2PY 0.01109 -0.02424 -0.00788 0.03839 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.02059 51 3S 0.00065 0.00242 0.01027 0.02549 0.00000 52 3PX 0.00223 -0.00900 -0.00483 0.04396 0.00000 53 3PY 0.00311 0.01021 0.00485 -0.01995 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00934 55 4XX 0.00243 -0.00492 -0.00029 0.00926 0.00000 56 4YY -0.00220 0.00619 -0.00101 -0.01438 0.00000 57 4ZZ -0.00038 0.00112 0.00071 -0.00144 0.00000 58 4XY 0.00007 -0.00009 -0.00228 -0.00254 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00831 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00433 61 9 B 1S -0.00307 0.00813 -0.01549 0.00465 0.00000 62 2S 0.00814 -0.01728 0.03427 -0.01084 0.00000 63 2PX 0.01408 -0.03100 0.04645 -0.02180 0.00000 64 2PY 0.00797 -0.01818 0.03388 -0.00663 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02058 66 3S 0.00064 0.00242 0.02740 0.00228 0.00000 67 3PX 0.00363 0.00710 -0.00485 0.00486 0.00000 68 3PY 0.00121 -0.01162 0.04397 -0.01992 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00933 70 4XX -0.00176 0.00517 -0.01356 0.00203 0.00000 71 4YY 0.00199 -0.00390 0.00828 -0.00176 0.00000 72 4ZZ -0.00038 0.00112 -0.00116 0.00110 0.00000 73 4XY 0.00157 -0.00370 0.00488 -0.00323 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00659 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00666 76 10 N 1S 0.01774 -0.02448 0.05882 -0.02177 0.00000 77 2S -0.03361 0.04706 -0.12661 0.04691 0.00001 78 2PX -0.08222 0.14805 -0.26689 0.12056 0.00001 79 2PY 0.03279 -0.05474 0.10601 -0.02365 0.00000 80 2PZ 0.00000 0.00000 0.00001 0.00000 0.16652 81 3S -0.04315 0.04678 -0.13426 0.03018 0.00001 82 3PX -0.04312 0.06766 -0.10758 0.03890 0.00000 83 3PY 0.02423 -0.02976 0.03925 -0.01875 0.00000 84 3PZ 0.00000 0.00000 0.00001 0.00000 0.12033 85 4XX -0.00229 0.00432 0.00234 0.00464 0.00000 86 4YY 0.00196 -0.00377 0.00364 -0.00672 0.00000 87 4ZZ 0.00196 -0.00153 0.00214 -0.00024 0.00000 88 4XY 0.00076 -0.00223 0.00386 0.00502 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00242 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00138 91 11 N 1S 0.01774 -0.02449 -0.00343 0.06263 0.00000 92 2S -0.03362 0.04708 0.00743 -0.13483 0.00000 93 2PX 0.00704 -0.00857 0.01907 0.01760 0.00000 94 2PY -0.08825 0.15764 0.03220 -0.30962 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.16656 96 3S -0.04315 0.04678 -0.01078 -0.13719 0.00000 97 3PX 0.01041 -0.00844 -0.00446 0.00734 0.00000 98 3PY -0.04835 0.07344 0.00703 -0.12189 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.12036 100 4XX 0.00196 -0.00415 -0.00153 0.00614 0.00000 101 4YY -0.00229 0.00470 0.00131 0.00019 0.00000 102 4ZZ 0.00196 -0.00153 0.00040 0.00212 0.00000 103 4XY -0.00076 0.00079 0.00831 0.00033 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00061 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00272 106 12 N 1S -0.00266 0.00622 -0.00528 -0.00389 0.00000 107 2S 0.00632 -0.01021 0.01016 0.00749 0.00000 108 2PX 0.00588 -0.00926 0.00237 0.01863 0.00000 109 2PY 0.00433 -0.00683 0.01864 -0.00916 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07075 111 3S 0.00984 -0.04037 0.03498 0.02580 0.00001 112 3PX 0.00258 -0.01010 -0.00766 0.02203 0.00000 113 3PY 0.00190 -0.00744 0.02203 -0.02128 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06695 115 4XX 0.00039 0.00068 -0.00195 0.00081 0.00000 116 4YY 0.00009 0.00137 -0.00032 -0.00249 0.00000 117 4ZZ 0.00018 0.00097 -0.00001 -0.00001 0.00000 118 4XY 0.00056 -0.00128 0.00135 0.00020 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00128 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00094 36 37 38 39 40 36 3S 0.07623 37 3PX 0.02388 0.02251 38 3PY 0.01762 0.00234 0.02107 39 3PZ 0.00000 0.00000 0.00000 0.03347 40 4XX 0.00309 -0.00160 0.00272 0.00000 0.00365 41 4YY 0.00095 0.00265 -0.00195 0.00000 -0.00278 42 4ZZ -0.00488 -0.00182 -0.00134 0.00000 -0.00009 43 4XY 0.00398 -0.00030 -0.00162 0.00000 -0.00030 44 4XZ 0.00000 0.00000 0.00000 -0.00358 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00264 0.00000 46 8 B 1S 0.00066 -0.00077 -0.00375 0.00000 -0.00012 47 2S 0.00241 -0.01361 -0.00034 0.00000 0.00114 48 2PX -0.01173 -0.03729 0.01387 0.00000 0.00181 49 2PY -0.02488 -0.02523 0.01253 0.00000 -0.00008 50 2PZ 0.00000 0.00000 0.00000 0.00932 0.00000 51 3S 0.01409 -0.00148 -0.00011 0.00000 0.00107 52 3PX -0.00092 -0.00956 0.00918 0.00000 0.00296 53 3PY 0.00115 0.00265 0.00140 0.00000 -0.00212 54 3PZ 0.00000 0.00000 0.00000 0.00405 0.00000 55 4XX -0.00353 -0.00133 0.00133 0.00000 0.00048 56 4YY 0.00327 0.00095 -0.00155 0.00000 -0.00084 57 4ZZ 0.00050 0.00118 -0.00006 0.00000 -0.00003 58 4XY -0.00109 -0.00425 0.00059 0.00000 -0.00046 59 4XZ 0.00000 0.00000 0.00000 0.00480 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00224 0.00000 61 9 B 1S 0.00065 -0.00380 0.00038 0.00000 -0.00098 62 2S 0.00242 -0.00434 -0.01291 0.00000 0.00334 63 2PX -0.02723 0.00497 -0.03831 0.00000 0.01025 64 2PY -0.00386 0.00081 -0.02974 0.00000 0.00298 65 2PZ 0.00000 0.00000 0.00000 0.00934 0.00000 66 3S 0.01410 -0.00054 -0.00139 0.00000 0.00076 67 3PX 0.00083 0.00378 -0.00148 0.00000 0.00174 68 3PY -0.00123 0.00506 -0.01194 0.00000 -0.00224 69 3PZ 0.00000 0.00000 0.00000 0.00406 0.00000 70 4XX 0.00215 -0.00136 -0.00097 0.00000 0.00169 71 4YY -0.00240 0.00103 0.00068 0.00000 -0.00090 72 4ZZ 0.00050 0.00029 0.00114 0.00000 -0.00040 73 4XY -0.00312 0.00011 -0.00448 0.00000 0.00079 74 4XZ 0.00000 0.00000 0.00000 0.00356 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00392 0.00000 76 10 N 1S 0.00422 -0.00239 0.00105 0.00000 -0.00946 77 2S -0.01333 0.00441 -0.00341 0.00000 0.02081 78 2PX 0.06312 -0.01109 0.07982 0.00000 0.01239 79 2PY -0.04564 0.02363 0.01759 0.00000 -0.02368 80 2PZ 0.00000 0.00000 0.00000 0.09130 0.00000 81 3S -0.01798 0.00719 -0.00568 0.00000 0.02062 82 3PX 0.02839 0.00067 0.03117 0.00000 0.00455 83 3PY -0.02504 0.00842 0.00495 0.00000 -0.01073 84 3PZ 0.00000 0.00000 0.00000 0.06624 0.00000 85 4XX 0.00418 0.00024 0.00115 0.00000 0.00035 86 4YY -0.00292 0.00038 -0.00060 0.00000 -0.00121 87 4ZZ 0.00057 -0.00067 -0.00003 0.00000 -0.00033 88 4XY -0.00015 -0.00025 -0.00001 0.00000 0.00044 89 4XZ 0.00000 0.00000 0.00000 0.00138 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00071 0.00000 91 11 N 1S 0.00423 0.00029 -0.00261 0.00000 0.00601 92 2S -0.01335 -0.00193 0.00524 0.00000 -0.01288 93 2PX -0.02493 0.04424 0.00651 0.00000 0.00368 94 2PY 0.07376 0.06273 -0.03774 0.00000 -0.02133 95 2PZ 0.00000 0.00000 0.00000 0.09126 0.00000 96 3S -0.01801 -0.00327 0.00858 0.00000 -0.01422 97 3PX -0.01552 0.01573 0.00375 0.00000 0.00187 98 3PY 0.03450 0.02652 -0.01011 0.00000 -0.00881 99 3PZ 0.00000 0.00000 0.00000 0.06621 0.00000 100 4XX -0.00237 -0.00036 0.00037 0.00000 0.00057 101 4YY 0.00363 0.00107 0.00006 0.00000 0.00024 102 4ZZ 0.00057 -0.00023 -0.00063 0.00000 0.00017 103 4XY 0.00219 0.00047 -0.00041 0.00000 -0.00035 104 4XZ 0.00000 0.00000 0.00000 -0.00027 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00153 0.00000 106 12 N 1S 0.00057 -0.00126 -0.00093 0.00000 0.00005 107 2S -0.00032 0.00339 0.00250 0.00000 -0.00022 108 2PX -0.00876 0.01690 -0.00207 0.00000 0.00111 109 2PY -0.00645 -0.00207 0.01817 0.00000 -0.00188 110 2PZ -0.00001 0.00000 0.00000 -0.04493 0.00000 111 3S -0.01693 0.00188 0.00139 0.00000 -0.00031 112 3PX -0.00635 0.00392 0.00262 0.00000 0.00129 113 3PY -0.00469 0.00262 0.00230 0.00000 -0.00254 114 3PZ 0.00000 0.00000 0.00000 -0.04129 0.00000 115 4XX 0.00019 -0.00108 0.00039 0.00000 -0.00002 116 4YY 0.00084 0.00048 -0.00084 0.00000 0.00015 117 4ZZ 0.00020 0.00039 0.00029 0.00000 -0.00004 118 4XY -0.00121 -0.00058 -0.00086 0.00000 0.00023 119 4XZ 0.00000 0.00000 0.00000 0.00067 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00049 0.00000 41 42 43 44 45 41 4YY 0.00365 42 4ZZ -0.00033 0.00100 43 4XY 0.00031 0.00045 0.00327 44 4XZ 0.00000 0.00000 0.00000 0.00103 45 4YZ 0.00000 0.00000 0.00000 -0.00050 0.00134 46 8 B 1S 0.00035 -0.00038 -0.00266 0.00000 0.00000 47 2S 0.00013 0.00113 0.00638 0.00000 0.00000 48 2PX 0.00106 0.00154 0.00973 0.00000 0.00000 49 2PY 0.00452 0.00046 0.00981 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00248 -0.00904 51 3S -0.00132 0.00050 0.00383 0.00000 0.00000 52 3PX -0.00305 0.00085 0.00185 0.00000 0.00000 53 3PY 0.00255 -0.00082 0.00037 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00162 -0.00504 55 4XX -0.00037 0.00023 0.00001 0.00000 0.00000 56 4YY 0.00117 -0.00047 0.00017 0.00000 0.00000 57 4ZZ -0.00021 -0.00002 -0.00042 0.00000 0.00000 58 4XY 0.00114 -0.00013 0.00103 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00013 -0.00089 60 4YZ 0.00000 0.00000 0.00000 -0.00003 -0.00072 61 9 B 1S 0.00122 -0.00038 -0.00235 0.00000 0.00000 62 2S -0.00206 0.00113 0.00560 0.00000 0.00000 63 2PX -0.00516 0.00089 0.00875 0.00000 0.00000 64 2PY -0.00155 0.00133 0.00595 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00790 0.00503 66 3S -0.00101 0.00050 0.00395 0.00000 0.00000 67 3PX -0.00136 -0.00053 -0.00012 0.00000 0.00000 68 3PY 0.00203 0.00105 0.00369 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00434 0.00304 70 4XX -0.00104 -0.00048 -0.00028 0.00000 0.00000 71 4YY 0.00070 0.00024 0.00006 0.00000 0.00000 72 4ZZ 0.00016 -0.00002 -0.00028 0.00000 0.00000 73 4XY -0.00031 0.00012 0.00053 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00091 0.00029 75 4YZ 0.00000 0.00000 0.00000 -0.00057 0.00032 76 10 N 1S 0.00432 0.00298 0.00591 0.00000 0.00000 77 2S -0.00923 -0.00617 -0.01282 0.00000 0.00000 78 2PX -0.00946 -0.01003 -0.02402 0.00000 0.00000 79 2PY 0.01739 0.00373 -0.00817 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.02415 0.01105 81 3S -0.00902 -0.00641 -0.01592 0.00000 0.00000 82 3PX -0.00316 -0.00454 -0.01101 0.00000 0.00000 83 3PY 0.00782 0.00173 -0.00373 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.01818 0.00937 85 4XX -0.00026 -0.00013 0.00060 0.00000 0.00000 86 4YY 0.00097 0.00018 -0.00014 0.00000 0.00000 87 4ZZ -0.00003 0.00019 0.00046 0.00000 0.00000 88 4XY -0.00052 0.00022 0.00052 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00026 90 4YZ 0.00000 0.00000 0.00000 0.00014 0.00006 91 11 N 1S -0.01115 0.00298 0.00039 0.00000 0.00000 92 2S 0.02446 -0.00617 -0.00080 0.00000 0.00000 93 2PX -0.00882 0.00060 -0.02299 0.00000 0.00000 94 2PY 0.02598 -0.01069 -0.00621 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00343 -0.02634 96 3S 0.02582 -0.00641 -0.00349 0.00000 0.00000 97 3PX -0.00423 0.00031 -0.01066 0.00000 0.00000 98 3PY 0.01100 -0.00485 -0.00360 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00359 -0.02014 100 4XX -0.00082 0.00027 -0.00033 0.00000 0.00000 101 4YY -0.00013 -0.00021 0.00020 0.00000 0.00000 102 4ZZ -0.00053 0.00019 0.00028 0.00000 0.00000 103 4XY 0.00040 0.00008 0.00111 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00002 0.00013 105 4YZ 0.00000 0.00000 0.00000 -0.00026 0.00006 106 12 N 1S -0.00006 -0.00012 0.00021 0.00000 0.00000 107 2S 0.00021 0.00010 -0.00081 0.00000 0.00000 108 2PX -0.00166 0.00059 -0.00011 0.00000 0.00000 109 2PY 0.00148 0.00043 0.00088 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00011 -0.00008 111 3S -0.00047 0.00215 0.00031 0.00000 0.00000 112 3PX -0.00194 0.00067 -0.00079 0.00000 0.00000 113 3PY 0.00206 0.00050 0.00066 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00080 0.00059 115 4XX 0.00017 -0.00007 0.00020 0.00000 0.00000 116 4YY -0.00010 -0.00010 -0.00008 0.00000 0.00000 117 4ZZ 0.00000 -0.00004 -0.00008 0.00000 0.00000 118 4XY -0.00005 0.00004 0.00033 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00005 -0.00029 120 4YZ 0.00000 0.00000 0.00000 -0.00029 0.00023 46 47 48 49 50 46 8 B 1S 2.04689 47 2S -0.01024 0.20677 48 2PX -0.00130 0.00017 0.29972 49 2PY 0.01157 -0.00157 -0.00244 0.32113 50 2PZ 0.00000 0.00000 0.00000 -0.00001 0.10987 51 3S -0.08816 0.10875 0.00520 -0.04631 0.00000 52 3PX -0.00368 0.00563 0.05943 0.00207 0.00000 53 3PY 0.03272 -0.05008 0.00208 0.04115 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.06059 55 4XX -0.02050 0.00545 -0.00807 0.01776 0.00000 56 4YY -0.02060 0.00261 0.00764 -0.01392 0.00000 57 4ZZ -0.01325 -0.01271 0.00060 -0.00530 0.00000 58 4XY 0.00001 0.00037 0.02994 0.00776 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00091 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00812 61 9 B 1S -0.00307 0.00813 -0.01394 0.00820 0.00000 62 2S 0.00814 -0.01727 0.03124 -0.01776 0.00000 63 2PX 0.00372 -0.00773 0.01186 0.00184 0.00000 64 2PY -0.01574 0.03509 -0.05383 0.02793 -0.00001 65 2PZ 0.00000 0.00000 -0.00001 0.00001 0.02059 66 3S 0.00065 0.00242 0.01695 -0.02164 0.00000 67 3PX 0.00157 0.01336 -0.03730 0.01391 0.00000 68 3PY -0.00348 0.00269 -0.02521 0.01253 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00933 70 4XX -0.00109 0.00348 -0.00613 0.00252 0.00000 71 4YY 0.00133 -0.00221 0.00234 0.00117 0.00000 72 4ZZ -0.00038 0.00112 -0.00160 0.00010 0.00000 73 4XY 0.00228 -0.00550 0.01058 -0.00784 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00041 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00936 76 10 N 1S -0.00266 0.00622 -0.00073 0.00652 0.00000 77 2S 0.00633 -0.01022 0.00141 -0.01254 0.00000 78 2PX 0.00082 -0.00129 -0.02241 -0.00433 0.00000 79 2PY -0.00726 0.01144 -0.00433 0.01563 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07074 81 3S 0.00984 -0.04038 0.00486 -0.04320 0.00000 82 3PX 0.00036 -0.00140 -0.03696 -0.00511 0.00000 83 3PY -0.00318 0.01247 -0.00511 0.00801 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.06694 85 4XX -0.00025 0.00216 -0.00069 0.00242 0.00000 86 4YY 0.00073 -0.00011 0.00038 0.00040 0.00000 87 4ZZ 0.00018 0.00098 0.00000 0.00002 0.00000 88 4XY -0.00013 0.00030 0.00209 0.00051 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00018 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00158 91 11 N 1S 0.01774 -0.02448 -0.04827 -0.04005 0.00000 92 2S -0.03362 0.04707 0.10394 0.08619 -0.00001 93 2PX 0.06953 -0.12145 -0.18261 -0.15469 0.00000 94 2PY 0.05481 -0.10085 -0.16924 -0.10793 0.00001 95 2PZ 0.00000 0.00000 0.00000 0.00002 0.16653 96 3S -0.04314 0.04676 0.09327 0.10115 -0.00001 97 3PX 0.04254 -0.05960 -0.07481 -0.05816 0.00000 98 3PY 0.02522 -0.04372 -0.05783 -0.05154 0.00001 99 3PZ 0.00000 0.00000 0.00000 0.00001 0.12034 100 4XX 0.00032 -0.00007 -0.00682 0.00346 0.00000 101 4YY -0.00066 0.00062 0.00204 -0.00760 0.00000 102 4ZZ 0.00196 -0.00153 -0.00128 -0.00173 0.00000 103 4XY -0.00251 0.00516 0.00404 0.00065 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00241 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00141 106 12 N 1S 0.01774 -0.02448 0.05595 -0.02835 0.00000 107 2S -0.03362 0.04708 -0.12048 0.06099 -0.00001 108 2PX -0.07995 0.14080 -0.24901 0.12259 -0.00001 109 2PY 0.03802 -0.07139 0.13714 -0.04153 0.00001 110 2PZ 0.00000 0.00001 -0.00002 0.00002 0.16654 111 3S -0.04314 0.04676 -0.11339 0.07792 -0.00002 112 3PX -0.04708 0.06782 -0.09875 0.04742 0.00000 113 3PY 0.01516 -0.02940 0.04709 -0.02759 0.00001 114 3PZ 0.00000 0.00000 -0.00001 0.00001 0.12035 115 4XX -0.00067 0.00190 0.00405 0.00416 0.00000 116 4YY 0.00033 -0.00135 0.00153 -0.00714 0.00000 117 4ZZ 0.00196 -0.00153 0.00163 -0.00140 0.00000 118 4XY 0.00250 -0.00482 0.00522 0.00342 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00266 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00084 51 52 53 54 55 51 3S 0.07623 52 3PX 0.00331 0.01941 53 3PY -0.02947 -0.00054 0.02418 54 3PZ 0.00000 0.00000 0.00000 0.03348 55 4XX -0.00150 -0.00053 -0.00178 0.00000 0.00284 56 4YY 0.00554 0.00068 0.00049 0.00000 -0.00198 57 4ZZ -0.00488 -0.00025 0.00224 0.00000 -0.00061 58 4XY -0.00092 0.00371 0.00013 0.00000 -0.00023 59 4XZ 0.00000 0.00000 0.00000 -0.00050 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00442 0.00000 61 9 B 1S 0.00065 -0.00286 0.00253 0.00000 0.00223 62 2S 0.00242 0.00652 0.01196 0.00000 -0.00440 63 2PX -0.01566 0.00499 0.00084 0.00000 -0.00043 64 2PY 0.02258 -0.03829 -0.02976 0.00000 0.00723 65 2PZ 0.00000 0.00000 0.00000 0.00934 0.00000 66 3S 0.01410 0.00065 0.00134 0.00000 -0.00360 67 3PX 0.00147 -0.00646 -0.00443 0.00000 0.00242 68 3PY 0.00022 -0.01097 -0.00170 0.00000 0.00200 69 3PZ 0.00000 0.00000 0.00000 0.00405 0.00000 70 4XX 0.00239 -0.00289 -0.00245 0.00000 0.00039 71 4YY -0.00264 0.00288 0.00289 0.00000 -0.00001 72 4ZZ 0.00050 -0.00064 -0.00099 0.00000 0.00015 73 4XY -0.00286 0.00050 -0.00143 0.00000 -0.00034 74 4XZ 0.00000 0.00000 0.00000 -0.00046 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00528 0.00000 76 10 N 1S 0.00057 -0.00017 0.00156 0.00000 -0.00019 77 2S -0.00032 0.00047 -0.00419 0.00000 0.00071 78 2PX -0.00122 0.01965 0.00047 0.00000 0.00042 79 2PY 0.01081 0.00048 0.01542 0.00000 0.00077 80 2PZ 0.00001 0.00000 0.00000 -0.04493 0.00000 81 3S -0.01694 0.00026 -0.00233 0.00000 -0.00067 82 3PX -0.00088 0.00044 -0.00061 0.00000 0.00063 83 3PY 0.00785 -0.00061 0.00578 0.00000 0.00025 84 3PZ 0.00001 0.00000 0.00000 -0.04129 0.00000 85 4XX 0.00158 -0.00017 -0.00051 0.00000 0.00018 86 4YY -0.00056 0.00008 0.00126 0.00000 -0.00019 87 4ZZ 0.00020 0.00005 -0.00049 0.00000 0.00005 88 4XY 0.00028 0.00115 -0.00010 0.00000 0.00009 89 4XZ 0.00000 0.00000 0.00000 0.00009 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00083 0.00000 91 11 N 1S 0.00422 0.00211 0.00154 0.00000 -0.00356 92 2S -0.01332 -0.00516 -0.00211 0.00000 0.00790 93 2PX -0.07112 -0.03438 -0.01021 0.00000 0.00446 94 2PY -0.03182 -0.06635 0.04087 0.00000 -0.01877 95 2PZ 0.00000 0.00000 0.00000 0.09129 0.00000 96 3S -0.01799 -0.00853 -0.00339 0.00000 0.01034 97 3PX -0.03588 -0.01327 -0.00038 0.00000 0.00166 98 3PY -0.01205 -0.02312 0.01888 0.00000 -0.00908 99 3PZ 0.00000 0.00000 0.00000 0.06623 0.00000 100 4XX -0.00103 -0.00040 -0.00038 0.00000 0.00076 101 4YY 0.00229 0.00057 -0.00043 0.00000 -0.00079 102 4ZZ 0.00057 0.00031 0.00060 0.00000 -0.00045 103 4XY 0.00362 0.00074 -0.00049 0.00000 -0.00021 104 4XZ 0.00000 0.00000 0.00000 -0.00131 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00084 0.00000 106 12 N 1S 0.00421 -0.00240 0.00103 0.00000 -0.00715 107 2S -0.01332 0.00550 -0.00090 0.00000 0.01572 108 2PX 0.07640 -0.04724 -0.00983 0.00000 0.01052 109 2PY -0.01525 0.04631 0.05374 0.00000 -0.01940 110 2PZ 0.00000 -0.00001 0.00000 0.09130 0.00000 111 3S -0.01798 0.00906 -0.00140 0.00000 0.01843 112 3PX 0.03766 -0.01677 -0.00772 0.00000 0.00493 113 3PY -0.00380 0.01501 0.02239 0.00000 -0.00895 114 3PZ 0.00000 0.00000 0.00000 0.06624 0.00000 115 4XX 0.00049 0.00020 -0.00053 0.00000 0.00027 116 4YY 0.00077 -0.00019 -0.00030 0.00000 -0.00068 117 4ZZ 0.00057 -0.00043 0.00051 0.00000 -0.00056 118 4XY -0.00410 0.00078 0.00064 0.00000 0.00029 119 4XZ 0.00000 0.00000 0.00000 0.00146 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00053 0.00000 56 57 58 59 60 56 4YY 0.00286 57 4ZZ 0.00019 0.00100 58 4XY 0.00023 -0.00011 0.00434 59 4XZ 0.00000 0.00000 0.00000 0.00170 60 4YZ 0.00000 0.00000 0.00000 0.00012 0.00068 61 9 B 1S -0.00199 -0.00038 0.00109 0.00000 0.00000 62 2S 0.00568 0.00112 -0.00269 0.00000 0.00000 63 2PX 0.00284 -0.00037 -0.00400 0.00000 0.00000 64 2PY -0.01194 -0.00156 0.00749 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00906 0.00238 66 3S 0.00335 0.00050 -0.00072 0.00000 0.00000 67 3PX -0.00201 -0.00114 -0.00322 0.00000 0.00000 68 3PY -0.00213 -0.00032 -0.00054 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00518 0.00112 70 4XX -0.00062 -0.00020 0.00027 0.00000 0.00000 71 4YY 0.00069 -0.00004 -0.00094 0.00000 0.00000 72 4ZZ -0.00039 -0.00002 0.00030 0.00000 0.00000 73 4XY -0.00011 0.00042 0.00141 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00017 75 4YZ 0.00000 0.00000 0.00000 0.00103 -0.00048 76 10 N 1S 0.00018 -0.00012 -0.00005 0.00000 0.00000 77 2S -0.00072 0.00010 0.00019 0.00000 0.00000 78 2PX -0.00050 0.00008 -0.00256 0.00000 0.00000 79 2PY -0.00010 -0.00073 -0.00019 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00014 81 3S -0.00012 0.00215 -0.00007 0.00000 0.00000 82 3PX -0.00072 0.00009 -0.00328 0.00000 0.00000 83 3PY 0.00054 -0.00083 -0.00043 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00011 -0.00098 85 4XX -0.00025 -0.00012 0.00010 0.00000 0.00000 86 4YY 0.00045 -0.00005 -0.00012 0.00000 0.00000 87 4ZZ -0.00009 -0.00004 0.00002 0.00000 0.00000 88 4XY -0.00013 -0.00001 -0.00017 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00043 0.00007 90 4YZ 0.00000 0.00000 0.00000 0.00007 -0.00015 91 11 N 1S -0.00158 0.00298 -0.00985 0.00000 0.00000 92 2S 0.00368 -0.00617 0.02143 0.00000 0.00000 93 2PX -0.01136 0.00825 -0.02572 0.00000 0.00000 94 2PY 0.01938 0.00683 -0.01162 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.02165 0.01539 96 3S 0.00127 -0.00641 0.02278 0.00000 0.00000 97 3PX -0.00487 0.00377 -0.01110 0.00000 0.00000 98 3PY 0.00933 0.00307 -0.00439 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.01721 0.01106 100 4XX -0.00086 -0.00006 -0.00093 0.00000 0.00000 101 4YY 0.00074 0.00012 -0.00009 0.00000 0.00000 102 4ZZ 0.00009 0.00019 -0.00038 0.00000 0.00000 103 4XY 0.00042 -0.00027 0.00040 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00010 -0.00019 105 4YZ 0.00000 0.00000 0.00000 0.00021 -0.00002 106 12 N 1S 0.00202 0.00298 0.00838 0.00000 0.00000 107 2S -0.00415 -0.00618 -0.01827 0.00000 0.00000 108 2PX -0.00393 -0.00956 -0.02667 0.00000 0.00000 109 2PY 0.02153 0.00483 -0.00510 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.02453 0.01021 111 3S -0.00682 -0.00641 -0.01827 0.00000 0.00000 112 3PX -0.00185 -0.00436 -0.01121 0.00000 0.00000 113 3PY 0.00991 0.00215 -0.00320 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.01924 0.00697 115 4XX -0.00028 -0.00015 0.00098 0.00000 0.00000 116 4YY 0.00055 0.00021 -0.00003 0.00000 0.00000 117 4ZZ 0.00020 0.00019 0.00021 0.00000 0.00000 118 4XY -0.00049 0.00020 0.00085 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00010 0.00021 120 4YZ 0.00000 0.00000 0.00000 -0.00018 -0.00002 61 62 63 64 65 61 9 B 1S 2.04689 62 2S -0.01024 0.20677 63 2PX 0.01066 -0.00145 0.31790 64 2PY -0.00466 0.00063 -0.00806 0.30297 65 2PZ 0.00000 0.00000 0.00000 0.00001 0.10987 66 3S -0.08816 0.10876 -0.04269 0.01865 0.00000 67 3PX 0.03017 -0.04617 0.04394 0.00687 0.00000 68 3PY -0.01318 0.02017 0.00687 0.05666 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.06059 70 4XX -0.02059 0.00304 -0.00086 0.02215 0.00000 71 4YY -0.02052 0.00502 0.00440 -0.02369 0.00000 72 4ZZ -0.01325 -0.01271 -0.00489 0.00214 0.00000 73 4XY 0.00005 0.00123 0.02177 0.01379 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00748 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00327 76 10 N 1S 0.01774 -0.02448 -0.05253 -0.03428 0.00000 77 2S -0.03362 0.04707 0.11306 0.07385 0.00000 78 2PX 0.07290 -0.13223 -0.20589 -0.16205 0.00000 79 2PY 0.05023 -0.08622 -0.14748 -0.08466 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00001 0.16653 81 3S -0.04313 0.04674 0.12417 0.05925 0.00000 82 3PX 0.03667 -0.05937 -0.08629 -0.05427 0.00000 83 3PY 0.03319 -0.04401 -0.05459 -0.04004 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00001 0.12035 85 4XX -0.00180 0.00308 -0.00508 0.00496 0.00000 86 4YY 0.00146 -0.00253 -0.00029 -0.00831 0.00000 87 4ZZ 0.00196 -0.00153 -0.00203 -0.00071 0.00000 88 4XY -0.00175 0.00403 0.00408 -0.00080 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00206 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00188 91 11 N 1S -0.00266 0.00622 0.00601 -0.00262 0.00000 92 2S 0.00632 -0.01021 -0.01156 0.00505 0.00000 93 2PX -0.00669 0.01055 0.00987 -0.01431 0.00000 94 2PY 0.00292 -0.00460 -0.01430 -0.01665 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00001 -0.07074 96 3S 0.00985 -0.04039 -0.03985 0.01741 0.00000 97 3PX -0.00294 0.01151 0.00121 -0.01692 0.00000 98 3PY 0.00128 -0.00502 -0.01692 -0.03014 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00001 -0.06694 100 4XX 0.00058 0.00024 0.00118 0.00100 0.00000 101 4YY -0.00010 0.00182 0.00142 -0.00214 0.00000 102 4ZZ 0.00018 0.00098 0.00002 -0.00001 0.00000 103 4XY -0.00043 0.00099 0.00144 0.00099 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00146 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00064 106 12 N 1S 0.01774 -0.02448 -0.01055 0.06183 0.00000 107 2S -0.03362 0.04707 0.02267 -0.13312 -0.00001 108 2PX 0.01272 -0.02663 0.01365 0.05596 0.00000 109 2PY -0.08761 0.15560 0.04137 -0.30421 -0.00001 110 2PZ 0.00000 0.00000 0.00000 -0.00001 0.16653 111 3S -0.04313 0.04674 0.04091 -0.13135 -0.00001 112 3PX 0.00058 -0.00807 -0.00714 0.01877 0.00000 113 3PY -0.04945 0.07347 0.01907 -0.11921 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00001 0.12034 115 4XX 0.00146 -0.00342 -0.00301 0.00543 0.00000 116 4YY -0.00180 0.00397 0.00182 0.00078 0.00000 117 4ZZ 0.00196 -0.00153 -0.00086 0.00198 0.00000 118 4XY 0.00174 -0.00292 0.00773 0.00299 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00279 66 67 68 69 70 66 3S 0.07624 67 3PX -0.02717 0.02346 68 3PY 0.01187 -0.00180 0.02013 69 3PZ 0.00000 0.00000 0.00000 0.03348 70 4XX 0.00448 0.00105 0.00217 0.00000 0.00331 71 4YY -0.00043 -0.00224 -0.00165 0.00000 -0.00244 72 4ZZ -0.00488 0.00207 -0.00090 0.00000 0.00007 73 4XY -0.00306 0.00019 0.00273 0.00000 0.00053 74 4XZ 0.00000 0.00000 0.00000 0.00407 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00178 0.00000 76 10 N 1S 0.00421 0.00209 0.00156 0.00000 -0.00657 77 2S -0.01331 -0.00353 -0.00430 0.00000 0.01453 78 2PX -0.05143 0.01268 -0.08091 0.00000 0.00323 79 2PY -0.05855 -0.02479 -0.00619 0.00000 -0.02461 80 2PZ 0.00000 0.00000 0.00000 0.09131 0.00000 81 3S -0.01799 -0.00575 -0.00714 0.00000 0.01320 82 3PX -0.02213 0.00944 -0.03014 0.00000 0.00245 83 3PY -0.03072 -0.00742 -0.00381 0.00000 -0.01094 84 3PZ 0.00000 0.00000 0.00000 0.06624 0.00000 85 4XX 0.00377 -0.00039 0.00101 0.00000 0.00068 86 4YY -0.00251 -0.00034 -0.00060 0.00000 -0.00129 87 4ZZ 0.00057 0.00066 0.00012 0.00000 -0.00015 88 4XY 0.00191 -0.00028 0.00039 0.00000 -0.00010 89 4XZ 0.00000 0.00000 0.00000 -0.00119 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00100 0.00000 91 11 N 1S 0.00057 0.00144 -0.00063 0.00000 0.00013 92 2S -0.00032 -0.00387 0.00170 0.00000 -0.00050 93 2PX 0.00996 0.01607 0.00159 0.00000 -0.00060 94 2PY -0.00435 0.00157 0.01902 0.00000 -0.00156 95 2PZ 0.00000 0.00000 0.00000 -0.04493 0.00000 96 3S -0.01695 -0.00217 0.00095 0.00000 -0.00020 97 3PX 0.00723 0.00497 -0.00201 0.00000 -0.00036 98 3PY -0.00316 -0.00202 0.00125 0.00000 -0.00220 99 3PZ 0.00000 0.00000 0.00000 -0.04129 0.00000 100 4XX -0.00023 0.00119 0.00028 0.00000 0.00020 101 4YY 0.00126 -0.00050 -0.00058 0.00000 -0.00002 102 4ZZ 0.00020 -0.00045 0.00020 0.00000 -0.00007 103 4XY 0.00093 -0.00037 0.00102 0.00000 -0.00032 104 4XZ 0.00000 0.00000 0.00000 -0.00076 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00033 0.00000 106 12 N 1S 0.00422 0.00028 -0.00259 0.00000 0.00531 107 2S -0.01332 0.00076 0.00552 0.00000 -0.01134 108 2PX 0.00799 0.05523 0.01463 0.00000 0.01014 109 2PY 0.07751 -0.04149 -0.04872 0.00000 -0.01957 110 2PZ 0.00000 0.00000 0.00000 0.09127 0.00000 111 3S -0.01799 0.00133 0.00906 -0.00001 -0.01355 112 3PX 0.00749 0.02103 0.00332 0.00000 0.00441 113 3PY 0.03711 -0.01940 -0.01541 0.00000 -0.00842 114 3PZ 0.00000 0.00000 0.00000 0.06621 0.00000 115 4XX -0.00126 0.00007 0.00022 0.00000 0.00041 116 4YY 0.00252 -0.00085 0.00004 0.00000 0.00026 117 4ZZ 0.00057 0.00036 -0.00056 0.00000 0.00024 118 4XY -0.00347 0.00066 0.00060 0.00000 -0.00007 119 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00155 0.00000 71 72 73 74 75 71 4YY 0.00330 72 4ZZ -0.00049 0.00100 73 4XY -0.00054 -0.00035 0.00373 74 4XZ 0.00000 0.00000 0.00000 0.00083 75 4YZ 0.00000 0.00000 0.00000 0.00038 0.00154 76 10 N 1S 0.00143 0.00298 -0.00878 0.00000 0.00000 77 2S -0.00295 -0.00618 0.01907 0.00000 0.00000 78 2PX -0.00470 0.00896 -0.02580 0.00000 0.00000 79 2PY 0.01784 0.00586 -0.00884 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.02110 0.01614 81 3S -0.00160 -0.00641 0.02176 0.00000 0.00000 82 3PX -0.00316 0.00404 -0.01127 0.00000 0.00000 83 3PY 0.00780 0.00270 -0.00387 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.01565 0.01317 85 4XX -0.00064 -0.00003 -0.00048 0.00000 0.00000 86 4YY 0.00110 0.00008 -0.00033 0.00000 0.00000 87 4ZZ -0.00022 0.00019 -0.00049 0.00000 0.00000 88 4XY 0.00026 -0.00028 0.00021 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00024 90 4YZ 0.00000 0.00000 0.00000 -0.00015 0.00009 91 11 N 1S -0.00013 -0.00012 -0.00016 0.00000 0.00000 92 2S 0.00049 0.00010 0.00062 0.00000 0.00000 93 2PX 0.00122 -0.00067 -0.00041 0.00000 0.00000 94 2PY 0.00129 0.00029 -0.00177 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00013 -0.00006 96 3S -0.00059 0.00215 -0.00024 0.00000 0.00000 97 3PX 0.00109 -0.00077 -0.00110 0.00000 0.00000 98 3PY 0.00188 0.00033 -0.00204 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00091 0.00039 100 4XX 0.00002 -0.00006 -0.00030 0.00000 0.00000 101 4YY 0.00001 -0.00011 0.00021 0.00000 0.00000 102 4ZZ 0.00003 -0.00004 0.00006 0.00000 0.00000 103 4XY 0.00018 -0.00003 0.00012 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00022 105 4YZ 0.00000 0.00000 0.00000 0.00022 0.00035 106 12 N 1S -0.01045 0.00298 0.00393 0.00000 0.00000 107 2S 0.02292 -0.00618 -0.00861 0.00000 0.00000 108 2PX -0.00616 0.00179 -0.02187 0.00000 0.00000 109 2PY 0.02524 -0.01056 -0.01136 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00251 -0.02645 111 3S 0.02515 -0.00641 -0.00686 0.00000 0.00000 112 3PX -0.00259 0.00077 -0.01048 0.00000 0.00000 113 3PY 0.01107 -0.00480 -0.00413 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00097 -0.02044 115 4XX -0.00063 0.00027 0.00016 0.00000 0.00000 116 4YY -0.00019 -0.00022 0.00039 0.00000 0.00000 117 4ZZ -0.00060 0.00019 -0.00008 0.00000 0.00000 118 4XY -0.00006 0.00004 0.00125 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00015 120 4YZ 0.00000 0.00000 0.00000 0.00025 0.00008 76 77 78 79 80 76 10 N 1S 2.06025 77 2S -0.11558 0.38289 78 2PX -0.00120 0.00263 0.55303 79 2PY 0.01071 -0.02352 0.00703 0.49124 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 81 3S -0.18122 0.39145 0.00297 -0.02605 0.00001 82 3PX -0.00051 0.00118 0.22736 0.00143 0.00000 83 3PY 0.00448 -0.01039 0.00142 0.21470 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.43241 85 4XX -0.01527 -0.00462 0.00207 -0.00797 0.00000 86 4YY -0.01436 -0.00541 -0.00284 0.01475 0.00000 87 4ZZ -0.01098 -0.01247 0.00055 -0.00491 0.00000 88 4XY -0.00012 0.00010 -0.00558 -0.00368 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00032 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00290 91 11 N 1S -0.00317 0.00720 0.00655 -0.01200 0.00000 92 2S 0.00720 -0.01575 -0.01941 0.02611 0.00000 93 2PX -0.00953 0.01922 0.02166 -0.01767 0.00000 94 2PY 0.00980 -0.02626 -0.02096 0.03360 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05832 96 3S 0.00588 -0.01318 0.01254 0.06064 0.00000 97 3PX -0.00474 0.00993 0.01835 -0.01013 0.00000 98 3PY 0.00346 -0.01029 0.01806 0.03092 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06533 100 4XX -0.00066 0.00136 0.00077 -0.00153 0.00000 101 4YY -0.00086 0.00149 0.00098 -0.00304 0.00000 102 4ZZ 0.00012 -0.00015 -0.00134 0.00023 0.00000 103 4XY 0.00182 -0.00371 -0.00754 0.00251 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00015 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00660 106 12 N 1S -0.00317 0.00720 -0.00372 -0.01316 0.00000 107 2S 0.00720 -0.01575 0.01313 0.02978 0.00000 108 2PX 0.00712 -0.01292 0.01389 0.01319 0.00000 109 2PY 0.01167 -0.02987 0.01647 0.04137 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05835 111 3S 0.00588 -0.01318 -0.02565 0.05637 0.00000 112 3PX 0.00385 -0.00739 0.02070 0.00779 -0.00001 113 3PY 0.00443 -0.01223 -0.02038 0.02859 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06534 115 4XX 0.00001 -0.00002 0.00214 -0.00019 0.00000 116 4YY -0.00153 0.00287 -0.00284 -0.00464 0.00000 117 4ZZ 0.00012 -0.00015 0.00125 0.00053 0.00000 118 4XY -0.00159 0.00331 -0.00615 -0.00333 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00132 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00647 81 82 83 84 85 81 3S 0.41250 82 3PX 0.00140 0.09704 83 3PY -0.01220 0.00017 0.09543 84 3PZ 0.00001 0.00000 0.00000 0.32853 85 4XX -0.00541 0.00102 -0.00397 0.00000 0.00073 86 4YY -0.00452 -0.00134 0.00686 0.00000 -0.00031 87 4ZZ -0.01232 0.00023 -0.00209 0.00000 0.00036 88 4XY -0.00012 -0.00269 -0.00176 0.00000 0.00009 89 4XZ 0.00000 0.00000 0.00000 0.00022 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00193 0.00000 91 11 N 1S 0.00586 0.00191 -0.00554 0.00000 0.00005 92 2S -0.01315 -0.00690 0.01251 0.00000 -0.00033 93 2PX 0.06160 0.03206 -0.01435 0.00000 -0.00241 94 2PY -0.00589 0.01383 0.01719 0.00000 -0.00210 95 2PZ -0.00001 0.00000 0.00000 -0.06531 0.00000 96 3S -0.01037 0.00740 0.02755 0.00000 -0.00078 97 3PX 0.02850 0.01678 -0.00715 0.00000 -0.00120 98 3PY -0.00106 0.01532 0.01425 0.00000 -0.00117 99 3PZ -0.00001 0.00000 0.00000 -0.06433 0.00000 100 4XX 0.00114 0.00074 -0.00065 0.00000 0.00002 101 4YY 0.00172 0.00021 -0.00142 0.00000 0.00007 102 4ZZ -0.00045 -0.00082 0.00010 0.00000 0.00000 103 4XY -0.00502 -0.00354 0.00112 0.00000 0.00014 104 4XZ 0.00000 0.00000 0.00000 0.00021 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00506 0.00000 106 12 N 1S 0.00588 -0.00063 -0.00584 0.00000 0.00056 107 2S -0.01319 0.00395 0.01374 0.00000 -0.00132 108 2PX -0.05879 0.03122 0.01754 0.00000 0.00304 109 2PY -0.01948 -0.01064 0.01807 0.00000 -0.00370 110 2PZ 0.00000 0.00000 0.00000 -0.06533 0.00000 111 3S -0.01042 -0.01331 0.02525 0.00000 -0.00219 112 3PX -0.02757 0.01843 0.00810 0.00000 0.00149 113 3PY -0.00738 -0.01437 0.01262 0.00000 -0.00181 114 3PZ 0.00000 0.00000 0.00000 -0.06434 0.00000 115 4XX -0.00071 0.00066 -0.00013 0.00000 0.00013 116 4YY 0.00357 -0.00112 -0.00210 0.00000 0.00001 117 4ZZ -0.00045 0.00078 0.00028 0.00000 0.00003 118 4XY 0.00438 -0.00305 -0.00154 0.00000 -0.00017 119 4XZ 0.00000 0.00000 0.00000 -0.00133 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00489 0.00000 86 87 88 89 90 86 4YY 0.00090 87 4ZZ 0.00010 0.00060 88 4XY -0.00011 0.00003 0.00028 89 4XZ 0.00000 0.00000 0.00000 0.00011 90 4YZ 0.00000 0.00000 0.00000 0.00001 0.00005 91 11 N 1S -0.00157 0.00012 0.00157 0.00000 0.00000 92 2S 0.00319 -0.00015 -0.00310 0.00000 0.00000 93 2PX -0.00144 -0.00017 0.00059 0.00000 0.00000 94 2PY 0.00512 -0.00135 -0.00677 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00626 -0.00209 96 3S 0.00365 -0.00045 -0.00433 0.00000 0.00000 97 3PX -0.00049 -0.00014 0.00031 0.00000 0.00000 98 3PY 0.00269 -0.00081 -0.00297 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00490 -0.00129 100 4XX -0.00013 0.00001 0.00014 0.00000 0.00000 101 4YY -0.00010 -0.00004 0.00004 0.00000 0.00000 102 4ZZ -0.00003 0.00000 0.00007 0.00000 0.00000 103 4XY 0.00011 0.00007 0.00011 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00002 0.00005 105 4YZ 0.00000 0.00000 0.00000 0.00005 -0.00002 106 12 N 1S -0.00207 0.00012 -0.00101 0.00000 0.00000 107 2S 0.00418 -0.00015 0.00192 0.00000 0.00000 108 2PX 0.00004 0.00047 -0.00020 0.00000 0.00000 109 2PY 0.00750 -0.00127 0.00436 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00564 -0.00343 111 3S 0.00505 -0.00045 0.00280 0.00000 0.00000 112 3PX -0.00017 0.00032 0.00007 0.00000 0.00000 113 3PY 0.00366 -0.00076 0.00178 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00449 -0.00235 115 4XX -0.00015 0.00003 -0.00012 0.00000 0.00000 116 4YY -0.00013 -0.00006 0.00004 0.00000 0.00000 117 4ZZ -0.00005 0.00000 -0.00006 0.00000 0.00000 118 4XY -0.00008 -0.00005 0.00006 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00004 -0.00004 120 4YZ 0.00000 0.00000 0.00000 -0.00004 -0.00004 91 92 93 94 95 91 11 N 1S 2.06025 92 2S -0.11558 0.38288 93 2PX 0.00987 -0.02168 0.50060 94 2PY -0.00431 0.00947 0.02324 0.54368 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.57228 96 3S -0.18122 0.39146 -0.02401 0.01051 -0.00001 97 3PX 0.00413 -0.00957 0.21660 0.00478 0.00000 98 3PY -0.00180 0.00418 0.00478 0.22546 0.00001 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.43241 100 4XX -0.01450 -0.00529 0.00895 -0.00815 0.00000 101 4YY -0.01513 -0.00474 -0.00271 0.00542 0.00000 102 4ZZ -0.01098 -0.01247 -0.00453 0.00198 0.00000 103 4XY -0.00039 0.00034 -0.01086 0.00021 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00268 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 106 12 N 1S -0.00316 0.00720 -0.01366 0.00033 0.00000 107 2S 0.00720 -0.01574 0.03232 0.00375 0.00000 108 2PX 0.01325 -0.03234 0.04734 0.00612 0.00000 109 2PY 0.00336 -0.00351 0.00285 0.00792 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05833 111 3S 0.00586 -0.01316 0.04622 -0.04116 0.00001 112 3PX 0.00536 -0.01386 0.02433 -0.02152 0.00000 113 3PY 0.00237 -0.00344 0.00667 0.02494 -0.00001 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06532 115 4XX -0.00217 0.00424 -0.00722 -0.00343 0.00000 116 4YY 0.00066 -0.00139 0.00239 0.00420 0.00000 117 4ZZ 0.00012 -0.00015 0.00087 0.00104 0.00000 118 4XY -0.00081 0.00179 -0.00226 -0.00292 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00579 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00317 96 97 98 99 100 96 3S 0.41253 97 3PX -0.01125 0.09566 98 3PY 0.00492 0.00062 0.09681 99 3PZ -0.00001 0.00000 0.00001 0.32853 100 4XX -0.00465 0.00410 -0.00384 0.00000 0.00068 101 4YY -0.00527 -0.00144 0.00267 0.00000 -0.00012 102 4ZZ -0.01232 -0.00193 0.00084 0.00000 0.00014 103 4XY -0.00039 -0.00519 0.00008 0.00000 -0.00027 104 4XZ 0.00000 0.00000 0.00000 -0.00178 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00078 0.00000 106 12 N 1S 0.00587 -0.00576 0.00112 0.00000 -0.00234 107 2S -0.01317 0.01429 -0.00028 0.00000 0.00463 108 2PX -0.03594 0.02115 -0.00753 0.00000 0.00833 109 2PY -0.05042 0.02067 0.02811 -0.00001 -0.00236 110 2PZ 0.00001 0.00000 0.00000 -0.06532 0.00000 111 3S -0.01037 0.02015 -0.02017 0.00001 0.00579 112 3PX -0.01517 0.01134 -0.01219 0.00000 0.00387 113 3PY -0.02415 0.01030 0.01968 -0.00001 -0.00119 114 3PZ 0.00001 0.00000 0.00000 -0.06433 0.00000 115 4XX 0.00534 -0.00329 -0.00156 0.00000 -0.00014 116 4YY -0.00248 0.00102 0.00177 0.00000 -0.00014 117 4ZZ -0.00045 0.00050 0.00066 0.00000 -0.00008 118 4XY 0.00222 -0.00117 -0.00167 0.00000 -0.00007 119 4XZ 0.00000 0.00000 0.00000 0.00428 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00272 0.00000 101 102 103 104 105 101 4YY 0.00056 102 4ZZ 0.00032 0.00060 103 4XY 0.00019 0.00011 0.00053 104 4XZ 0.00000 0.00000 0.00000 0.00006 105 4YZ 0.00000 0.00000 0.00000 0.00002 0.00010 106 12 N 1S 0.00082 0.00012 0.00002 0.00000 0.00000 107 2S -0.00178 -0.00015 -0.00021 0.00000 0.00000 108 2PX -0.00379 -0.00108 0.00019 0.00000 0.00000 109 2PY 0.00418 0.00082 0.00079 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00494 -0.00438 111 3S -0.00292 -0.00045 -0.00005 0.00000 0.00000 112 3PX -0.00171 -0.00063 -0.00013 0.00000 0.00000 113 3PY 0.00190 0.00053 0.00066 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00357 -0.00360 115 4XX -0.00010 -0.00008 0.00008 0.00000 0.00000 116 4YY 0.00024 0.00005 -0.00001 0.00000 0.00000 117 4ZZ 0.00005 0.00000 -0.00002 0.00000 0.00000 118 4XY -0.00009 -0.00001 -0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00001 120 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00005 106 107 108 109 110 106 12 N 1S 2.06025 107 2S -0.11558 0.38289 108 2PX -0.00867 0.01904 0.51278 109 2PY -0.00640 0.01405 -0.03028 0.53151 110 2PZ 0.00000 -0.00001 0.00000 0.00000 0.57227 111 3S -0.18120 0.39143 0.02105 0.01552 -0.00002 112 3PX -0.00362 0.00840 0.21910 -0.00623 0.00001 113 3PY -0.00267 0.00619 -0.00623 0.22295 0.00001 114 3PZ 0.00000 -0.00001 0.00000 0.00000 0.43241 115 4XX -0.01468 -0.00513 -0.00256 -0.00817 0.00000 116 4YY -0.01495 -0.00490 -0.00293 0.00412 0.00000 117 4ZZ -0.01098 -0.01247 0.00398 0.00294 0.00000 118 4XY 0.00051 -0.00044 -0.01159 -0.00631 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00235 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00173 111 112 113 114 115 111 3S 0.41245 112 3PX 0.00985 0.09598 113 3PY 0.00726 -0.00081 0.09647 114 3PZ -0.00002 0.00001 0.00001 0.32853 115 4XX -0.00482 -0.00107 -0.00382 0.00000 0.00050 116 4YY -0.00510 -0.00127 0.00209 0.00000 0.00003 117 4ZZ -0.01232 0.00169 0.00125 0.00000 0.00019 118 4XY 0.00051 -0.00554 -0.00300 0.00000 0.00018 119 4XZ 0.00000 0.00000 0.00000 0.00157 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00116 0.00000 116 117 118 119 120 116 4YY 0.00045 117 4ZZ 0.00027 0.00060 118 4XY -0.00008 -0.00015 0.00073 119 4XZ 0.00000 0.00000 0.00000 0.00007 120 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00009 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.21119 2 2S 0.14970 0.26853 3 3PX 0.00000 0.00000 0.00033 4 3PY 0.00000 0.00000 0.00000 0.00008 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 6 2 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 7 2S -0.00023 -0.00221 0.00000 -0.00001 0.00000 8 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 9 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00001 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 27 2S -0.00023 -0.00221 0.00000 -0.00001 0.00000 28 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00017 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00067 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00008 0.00096 0.00000 0.00000 0.00000 37 3PX 0.00010 0.00077 0.00000 0.00000 0.00000 38 3PY 0.00001 0.00012 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 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00017 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00048 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00008 0.00096 0.00000 0.00000 0.00000 52 3PX 0.00016 0.00148 0.00000 0.00000 0.00000 53 3PY -0.00004 -0.00060 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00003 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 9 B 1S -0.00205 -0.00446 -0.00012 -0.00002 0.00000 62 2S 0.02886 0.03311 0.00129 0.00025 0.00000 63 2PX 0.07505 0.08082 0.00148 0.00063 0.00000 64 2PY 0.01431 0.01541 0.00063 0.00006 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00028 66 3S 0.03036 0.05216 0.00048 0.00009 0.00000 67 3PX 0.01879 0.01877 -0.00001 0.00008 0.00000 68 3PY 0.00358 0.00358 0.00008 -0.00002 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 70 4XX 0.00452 0.00663 0.00010 -0.00001 0.00000 71 4YY -0.00117 -0.00453 -0.00003 -0.00001 0.00000 72 4ZZ -0.00022 0.00021 -0.00002 0.00000 0.00000 73 4XY 0.00275 0.00130 0.00004 -0.00003 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 76 10 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 77 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 78 2PX -0.00012 -0.00700 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00123 -0.00863 0.00001 0.00001 0.00000 82 3PX -0.00223 -0.01775 0.00008 0.00000 0.00000 83 3PY 0.00014 0.00042 0.00001 -0.00001 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 85 4XX 0.00005 0.00078 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.00028 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 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 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00006 0.00000 0.00000 0.00000 97 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 107 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 108 2PX -0.00005 -0.00273 0.00000 0.00000 0.00000 109 2PY -0.00008 -0.00426 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00123 -0.00863 -0.00001 0.00003 0.00000 112 3PX -0.00126 -0.00802 0.00001 0.00000 0.00000 113 3PY -0.00083 -0.00932 0.00001 0.00006 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 115 4XX 0.00000 0.00017 0.00000 0.00000 0.00000 116 4YY 0.00001 -0.00002 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 118 4XY 0.00004 0.00032 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 2 H 1S 0.21647 7 2S 0.07939 0.07785 8 3PX 0.00000 0.00000 0.00088 9 3PY 0.00000 0.00000 0.00000 0.00073 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 11 3 H 1S -0.00001 -0.00023 0.00000 0.00000 0.00000 12 2S -0.00090 -0.00221 -0.00006 -0.00003 0.00000 13 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00001 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 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 0.00001 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00001 0.00009 0.00000 0.00000 0.00000 37 3PX 0.00006 0.00040 0.00000 0.00000 0.00000 38 3PY 0.00003 0.00022 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 8 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 47 2S -0.00062 -0.00353 0.00007 0.00000 0.00000 48 2PX -0.00191 -0.00948 0.00040 0.00000 0.00000 49 2PY 0.00000 -0.00001 0.00000 -0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 51 3S -0.00403 -0.00644 -0.00002 0.00000 0.00000 52 3PX -0.00243 -0.00309 0.00013 0.00000 0.00000 53 3PY -0.00001 -0.00001 0.00000 0.00004 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 55 4XX 0.00029 0.00038 0.00004 0.00000 0.00000 56 4YY -0.00002 -0.00034 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00011 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 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 62 2S -0.00062 -0.00353 -0.00002 0.00009 0.00000 63 2PX 0.00000 -0.00007 0.00000 0.00002 0.00000 64 2PY -0.00192 -0.00942 -0.00005 0.00043 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 66 3S -0.00403 -0.00644 -0.00005 0.00003 0.00000 67 3PX 0.00076 0.00100 0.00003 0.00010 0.00000 68 3PY -0.00320 -0.00410 -0.00007 0.00011 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 70 4XX -0.00001 0.00016 0.00000 -0.00001 0.00000 71 4YY 0.00005 -0.00060 0.00000 0.00004 0.00000 72 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 73 4XY 0.00022 0.00048 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00004 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00005 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00012 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00004 0.00057 0.00000 0.00000 0.00000 82 3PX 0.00004 0.00047 0.00000 0.00000 0.00000 83 3PY 0.00006 0.00086 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00004 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00016 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00004 0.00057 0.00000 0.00000 0.00000 97 3PX 0.00009 0.00119 0.00000 0.00000 0.00000 98 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.00192 -0.00033 -0.00029 -0.00016 0.00000 107 2S 0.02938 0.00214 0.00348 0.00189 0.00000 108 2PX 0.06228 0.02424 0.00027 0.00356 0.00000 109 2PY 0.03388 0.01319 0.00356 -0.00027 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00275 111 3S 0.04685 0.00343 0.00231 0.00126 0.00000 112 3PX 0.04612 0.02945 -0.00003 0.00087 0.00000 113 3PY 0.02509 0.01602 0.00087 0.00037 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00334 115 4XX 0.00113 0.00120 0.00001 -0.00004 0.00000 116 4YY -0.00044 -0.00009 -0.00007 0.00000 0.00000 117 4ZZ -0.00103 -0.00096 -0.00006 -0.00003 0.00000 118 4XY 0.00259 0.00035 0.00005 0.00001 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 11 12 13 14 15 11 3 H 1S 0.21118 12 2S 0.14970 0.26856 13 3PX 0.00000 0.00000 0.00003 14 3PY 0.00000 0.00000 0.00000 0.00039 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 16 4 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 17 2S -0.00023 -0.00221 -0.00001 0.00000 0.00000 18 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 19 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S 0.00000 0.00001 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00017 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00002 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00071 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00008 0.00096 0.00000 0.00000 0.00000 37 3PX -0.00004 -0.00043 0.00000 0.00000 0.00000 38 3PY 0.00015 0.00132 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 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 8 B 1S -0.00205 -0.00446 0.00000 -0.00014 0.00000 47 2S 0.02886 0.03310 0.00002 0.00152 0.00000 48 2PX 0.00111 0.00120 0.00032 0.00006 0.00000 49 2PY 0.08825 0.09504 0.00006 0.00236 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00028 51 3S 0.03036 0.05216 0.00001 0.00057 0.00000 52 3PX 0.00028 0.00028 0.00005 0.00001 0.00000 53 3PY 0.02209 0.02207 0.00001 0.00006 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 55 4XX -0.00116 -0.00637 0.00000 -0.00002 0.00000 56 4YY 0.00700 0.00965 0.00000 0.00015 0.00000 57 4ZZ -0.00022 0.00021 0.00000 -0.00002 0.00000 58 4XY 0.00025 0.00012 -0.00008 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 -0.00004 61 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00017 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00065 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00008 0.00096 0.00000 0.00000 0.00000 67 3PX -0.00005 -0.00065 0.00000 0.00000 0.00000 68 3PY 0.00017 0.00153 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00006 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 -0.00011 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 92 2S -0.00003 -0.00171 0.00000 0.00000 0.00000 93 2PX -0.00002 -0.00089 0.00000 0.00000 0.00000 94 2PY -0.00011 -0.00610 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00123 -0.00864 0.00002 0.00000 0.00000 97 3PX 0.00011 -0.00115 0.00000 0.00002 0.00000 98 3PY -0.00219 -0.01619 0.00001 0.00005 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 100 4XX -0.00001 -0.00032 0.00000 0.00000 0.00000 101 4YY 0.00004 0.00071 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 103 4XY 0.00001 0.00008 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 107 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 108 2PX -0.00004 -0.00218 0.00000 0.00000 0.00000 109 2PY -0.00008 -0.00481 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00123 -0.00864 0.00003 -0.00001 0.00000 112 3PX -0.00019 -0.00410 0.00002 0.00002 0.00000 113 3PY -0.00190 -0.01325 0.00001 0.00002 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 115 4XX -0.00001 -0.00027 0.00000 0.00000 0.00000 116 4YY 0.00002 0.00050 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 118 4XY 0.00003 0.00024 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 4 H 1S 0.21647 17 2S 0.07939 0.07785 18 3PX 0.00000 0.00000 0.00097 19 3PY 0.00000 0.00000 0.00000 0.00064 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 21 5 H 1S -0.00001 -0.00023 0.00000 0.00000 0.00000 22 2S -0.00090 -0.00221 0.00000 -0.00008 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 32 2S -0.00062 -0.00353 -0.00002 0.00009 0.00000 33 2PX -0.00022 -0.00120 0.00000 0.00008 0.00000 34 2PY -0.00170 -0.00829 -0.00003 0.00034 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 36 3S -0.00402 -0.00643 -0.00008 0.00005 0.00000 37 3PX 0.00089 0.00117 0.00000 0.00019 0.00000 38 3PY -0.00333 -0.00428 -0.00008 0.00006 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 40 4XX 0.00004 0.00059 0.00000 -0.00001 0.00000 41 4YY -0.00011 -0.00113 0.00001 0.00003 0.00000 42 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 43 4XY 0.00033 0.00058 0.00000 0.00002 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 8 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 47 2S -0.00062 -0.00353 0.00005 0.00002 0.00000 48 2PX -0.00169 -0.00842 0.00030 0.00008 0.00000 49 2PY -0.00023 -0.00106 0.00003 -0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 51 3S -0.00403 -0.00644 -0.00006 0.00003 0.00000 52 3PX -0.00156 -0.00196 0.00009 0.00009 0.00000 53 3PY -0.00088 -0.00114 -0.00005 0.00003 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 55 4XX 0.00039 0.00100 0.00003 0.00000 0.00000 56 4YY -0.00005 -0.00069 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 58 4XY -0.00007 -0.00028 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 0.00009 0.00000 0.00000 0.00000 67 3PX 0.00007 0.00051 0.00000 0.00000 0.00000 68 3PY 0.00001 0.00010 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00004 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00009 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00008 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00004 0.00057 0.00000 0.00000 0.00000 82 3PX 0.00006 0.00076 0.00000 0.00000 0.00000 83 3PY 0.00004 0.00057 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.00192 -0.00033 -0.00038 -0.00007 0.00000 92 2S 0.02939 0.00214 0.00451 0.00086 0.00000 93 2PX 0.08075 0.03144 0.00209 0.00210 0.00000 94 2PY 0.01541 0.00600 0.00210 0.00084 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00275 96 3S 0.04685 0.00342 0.00300 0.00057 0.00000 97 3PX 0.05980 0.03820 0.00007 0.00051 0.00000 98 3PY 0.01141 0.00729 0.00051 0.00098 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00334 100 4XX 0.00268 0.00212 0.00003 -0.00002 0.00000 101 4YY -0.00094 -0.00086 -0.00007 0.00000 0.00000 102 4ZZ -0.00103 -0.00096 -0.00008 -0.00002 0.00000 103 4XY 0.00153 0.00021 0.00004 -0.00003 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00004 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00017 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00004 0.00057 0.00000 0.00000 0.00000 112 3PX 0.00010 0.00132 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5 H 1S 0.21119 22 2S 0.14970 0.26855 23 3PX 0.00000 0.00000 0.00026 24 3PY 0.00000 0.00000 0.00000 0.00015 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 26 6 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 27 2S -0.00023 -0.00221 -0.00001 0.00000 0.00000 28 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.00205 -0.00446 -0.00009 -0.00005 0.00000 32 2S 0.02886 0.03309 0.00100 0.00054 0.00000 33 2PX 0.05787 0.06232 0.00063 0.00107 0.00000 34 2PY 0.03149 0.03392 0.00107 0.00002 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00028 36 3S 0.03037 0.05217 0.00037 0.00020 0.00000 37 3PX 0.01449 0.01446 -0.00007 0.00013 0.00000 38 3PY 0.00788 0.00787 0.00013 -0.00007 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 40 4XX 0.00195 0.00302 0.00004 -0.00003 0.00000 41 4YY -0.00052 -0.00183 -0.00003 0.00000 0.00000 42 4ZZ -0.00022 0.00021 -0.00001 -0.00001 0.00000 43 4XY 0.00467 0.00220 0.00005 0.00002 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00017 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00032 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00036 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00008 0.00096 0.00000 0.00000 0.00000 52 3PX 0.00012 0.00121 0.00000 0.00000 0.00000 53 3PY -0.00001 -0.00032 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00017 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00057 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00012 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00008 0.00096 0.00000 0.00000 0.00000 67 3PX 0.00006 0.00028 0.00000 0.00000 0.00000 68 3PY 0.00006 0.00061 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 77 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 78 2PX -0.00012 -0.00687 0.00000 0.00000 0.00000 79 2PY 0.00000 -0.00012 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00123 -0.00864 0.00002 0.00000 0.00000 82 3PX -0.00198 -0.01685 0.00009 0.00000 0.00000 83 3PY -0.00011 -0.00050 0.00000 -0.00001 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 85 4XX 0.00004 0.00063 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.00020 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 92 2S -0.00003 -0.00171 0.00000 0.00000 0.00000 93 2PX -0.00002 -0.00131 0.00000 0.00000 0.00000 94 2PY -0.00010 -0.00568 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00123 -0.00864 -0.00001 0.00003 0.00000 97 3PX -0.00071 -0.00416 0.00000 0.00000 0.00000 98 3PY -0.00137 -0.01319 0.00000 0.00008 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 100 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 101 4YY 0.00002 0.00026 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 103 4XY 0.00002 0.00023 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00006 0.00000 0.00000 0.00000 112 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 113 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6 H 1S 0.21647 27 2S 0.07939 0.07785 28 3PX 0.00000 0.00000 0.00057 29 3PY 0.00000 0.00000 0.00000 0.00105 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 31 7 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 32 2S -0.00062 -0.00353 0.00007 0.00000 0.00000 33 2PX -0.00118 -0.00574 0.00016 0.00003 0.00000 34 2PY -0.00073 -0.00375 0.00016 0.00004 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 36 3S -0.00403 -0.00644 0.00007 -0.00009 0.00000 37 3PX -0.00286 -0.00369 0.00001 -0.00007 0.00000 38 3PY 0.00042 0.00059 0.00024 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 40 4XX -0.00018 -0.00132 0.00001 0.00001 0.00000 41 4YY 0.00020 0.00113 -0.00001 0.00000 0.00000 42 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 43 4XY 0.00024 0.00022 0.00002 0.00002 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 8 B 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 0.00002 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00001 0.00009 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 53 3PY 0.00009 0.00060 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 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 0.00000 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 9 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 62 2S -0.00062 -0.00353 0.00005 0.00002 0.00000 63 2PX -0.00074 -0.00355 0.00005 0.00005 0.00000 64 2PY -0.00117 -0.00593 0.00016 0.00013 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 66 3S -0.00403 -0.00644 0.00007 -0.00009 0.00000 67 3PX -0.00212 -0.00275 0.00000 -0.00007 0.00000 68 3PY -0.00032 -0.00036 0.00020 0.00003 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 70 4XX -0.00014 -0.00113 0.00000 0.00000 0.00000 71 4YY 0.00033 0.00131 0.00000 0.00001 0.00000 72 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 73 4XY 0.00007 -0.00015 0.00001 0.00002 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.00192 -0.00033 -0.00001 -0.00044 0.00000 77 2S 0.02938 0.00213 0.00007 0.00530 0.00000 78 2PX 0.00120 0.00047 0.00247 0.00019 0.00000 79 2PY 0.09496 0.03697 0.00019 0.00427 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00275 81 3S 0.04684 0.00341 0.00004 0.00353 0.00000 82 3PX 0.00089 0.00057 0.00165 0.00005 0.00000 83 3PY 0.07033 0.04492 0.00005 0.00033 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00334 85 4XX -0.00103 -0.00141 0.00000 -0.00005 0.00000 86 4YY 0.00416 0.00286 0.00000 0.00005 0.00000 87 4ZZ -0.00103 -0.00096 0.00000 -0.00010 0.00000 88 4XY 0.00014 0.00002 -0.00005 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00004 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00014 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00004 0.00057 0.00000 0.00000 0.00000 97 3PX 0.00001 0.00021 0.00000 0.00000 0.00000 98 3PY 0.00009 0.00112 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00004 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00016 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00004 0.00057 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 113 3PY 0.00010 0.00129 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 7 B 1S 2.04689 32 2S -0.00228 0.20678 33 2PX 0.00000 0.00000 0.31366 34 2PY 0.00000 0.00000 0.00000 0.30720 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 36 3S -0.01752 0.09219 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.02962 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.03307 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 40 4XX -0.00187 0.00260 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00322 0.00000 0.00000 0.00000 42 4ZZ -0.00121 -0.00919 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 8 B 1S 0.00000 0.00000 0.00000 0.00002 0.00000 47 2S 0.00000 -0.00038 0.00000 -0.00139 0.00000 48 2PX 0.00001 -0.00045 0.00000 -0.00150 0.00000 49 2PY 0.00001 -0.00094 0.00025 -0.00236 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 51 3S 0.00001 0.00026 -0.00050 -0.00282 0.00000 52 3PX 0.00004 -0.00095 -0.00011 -0.00496 0.00000 53 3PY 0.00012 0.00246 -0.00055 0.00373 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 55 4XX 0.00000 -0.00005 0.00000 -0.00019 0.00000 56 4YY 0.00000 0.00018 0.00003 0.00076 0.00000 57 4ZZ 0.00000 0.00001 0.00000 0.00002 0.00000 58 4XY 0.00000 0.00000 0.00002 0.00009 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 61 9 B 1S 0.00000 0.00000 0.00002 0.00000 0.00000 62 2S 0.00000 -0.00037 -0.00143 0.00005 0.00000 63 2PX 0.00001 -0.00130 -0.00344 0.00021 0.00000 64 2PY 0.00000 -0.00009 -0.00032 -0.00006 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 66 3S 0.00001 0.00026 -0.00329 -0.00003 0.00000 67 3PX 0.00015 0.00185 0.00113 -0.00017 0.00000 68 3PY 0.00001 -0.00034 -0.00150 -0.00135 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 70 4XX 0.00000 0.00018 0.00091 -0.00002 0.00000 71 4YY 0.00000 -0.00002 -0.00010 0.00000 0.00000 72 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 73 4XY 0.00000 -0.00002 -0.00006 -0.00003 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00008 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 10 N 1S 0.00000 -0.00057 -0.00258 -0.00039 0.00000 77 2S -0.00025 0.00832 0.03347 0.00505 0.00000 78 2PX -0.00138 0.02719 0.05892 0.01536 0.00000 79 2PY -0.00022 0.00409 0.01350 -0.00095 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01535 81 3S -0.00284 0.01760 0.04567 0.00418 0.00000 82 3PX -0.00613 0.03581 0.02377 0.00817 0.00000 83 3PY -0.00140 0.00641 0.00824 -0.00393 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03550 85 4XX -0.00010 0.00126 -0.00078 0.00099 0.00000 86 4YY 0.00002 -0.00059 -0.00088 -0.00015 0.00000 87 4ZZ 0.00000 -0.00020 -0.00040 -0.00002 0.00000 88 4XY -0.00002 0.00026 0.00066 0.00034 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00040 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00009 91 11 N 1S 0.00000 -0.00057 -0.00001 -0.00296 0.00000 92 2S -0.00025 0.00832 0.00018 0.03835 0.00000 93 2PX -0.00001 0.00015 0.00171 0.00055 0.00000 94 2PY -0.00159 0.03115 0.00101 0.08357 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 96 3S -0.00284 0.01760 -0.00034 0.05020 0.00000 97 3PX -0.00014 0.00042 -0.00129 0.00038 0.00000 98 3PY -0.00739 0.04180 0.00037 0.03680 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.03551 100 4XX 0.00000 -0.00054 0.00000 -0.00126 0.00000 101 4YY -0.00011 0.00149 0.00007 -0.00008 0.00000 102 4ZZ 0.00000 -0.00020 0.00001 -0.00043 0.00000 103 4XY 0.00001 -0.00002 0.00141 0.00002 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00048 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 108 2PX 0.00000 -0.00001 -0.00001 -0.00005 0.00000 109 2PY 0.00000 -0.00001 -0.00005 0.00001 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 111 3S 0.00001 -0.00086 -0.00102 -0.00056 0.00000 112 3PX 0.00001 -0.00054 0.00046 -0.00122 0.00000 113 3PY 0.00000 -0.00029 -0.00122 0.00056 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 115 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.07623 37 3PX 0.00000 0.02251 38 3PY 0.00000 0.00000 0.02107 39 3PZ 0.00000 0.00000 0.00000 0.03347 40 4XX 0.00195 0.00000 0.00000 0.00000 0.00365 41 4YY 0.00060 0.00000 0.00000 0.00000 -0.00093 42 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00003 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 8 B 1S 0.00001 0.00001 0.00014 0.00000 0.00000 47 2S 0.00026 0.00143 0.00008 0.00000 0.00001 48 2PX -0.00057 -0.00082 -0.00157 0.00000 0.00001 49 2PY -0.00275 0.00285 -0.00234 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 51 3S 0.00338 0.00024 0.00004 0.00000 0.00007 52 3PX -0.00015 -0.00124 -0.00230 0.00000 0.00015 53 3PY 0.00043 -0.00066 -0.00047 0.00000 -0.00037 54 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 55 4XX -0.00024 0.00006 -0.00023 0.00000 0.00000 56 4YY 0.00036 -0.00012 0.00033 0.00000 -0.00001 57 4ZZ 0.00003 -0.00008 0.00001 0.00000 0.00000 58 4XY -0.00004 -0.00006 -0.00004 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00012 0.00000 61 9 B 1S 0.00001 0.00016 0.00000 0.00000 0.00000 62 2S 0.00026 0.00113 0.00038 0.00000 0.00011 63 2PX -0.00326 -0.00116 0.00131 0.00000 0.00069 64 2PY -0.00005 -0.00003 -0.00201 0.00000 0.00003 65 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 66 3S 0.00338 0.00022 0.00006 0.00000 0.00009 67 3PX 0.00034 -0.00165 0.00011 0.00000 0.00045 68 3PY -0.00006 -0.00038 -0.00276 0.00000 -0.00008 69 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 70 4XX 0.00025 0.00035 0.00004 0.00000 0.00010 71 4YY -0.00014 -0.00017 -0.00001 0.00000 -0.00001 72 4ZZ 0.00003 -0.00005 -0.00002 0.00000 0.00000 73 4XY -0.00004 0.00000 -0.00025 0.00000 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00021 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 76 10 N 1S 0.00020 0.00020 0.00004 0.00000 -0.00043 77 2S -0.00370 -0.00185 -0.00058 0.00000 0.00602 78 2PX 0.00846 0.00064 0.00674 0.00000 0.00337 79 2PY 0.00249 0.00200 0.00204 0.00000 0.00429 80 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 81 3S -0.00958 -0.00428 -0.00137 0.00000 0.00781 82 3PX 0.01306 0.00000 0.00651 0.00000 0.00171 83 3PY 0.00469 0.00176 0.00213 0.00000 0.00282 84 3PZ 0.00000 0.00000 0.00000 0.03418 0.00000 85 4XX 0.00130 -0.00009 0.00022 0.00000 0.00012 86 4YY -0.00077 -0.00015 -0.00007 0.00000 -0.00033 87 4ZZ 0.00015 0.00026 -0.00001 0.00000 -0.00006 88 4XY 0.00001 0.00000 0.00000 0.00000 -0.00011 89 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 91 11 N 1S 0.00020 0.00000 0.00024 0.00000 0.00001 92 2S -0.00370 -0.00008 -0.00237 0.00000 -0.00064 93 2PX 0.00031 0.00657 0.00014 0.00000 0.00004 94 2PY 0.01063 0.00131 0.00339 0.00000 -0.00150 95 2PZ 0.00000 0.00000 0.00000 0.01371 0.00000 96 3S -0.00960 -0.00018 -0.00549 0.00000 -0.00320 97 3PX 0.00067 0.00805 0.00019 0.00000 -0.00002 98 3PY 0.01707 0.00137 0.00079 0.00000 -0.00363 99 3PZ 0.00000 0.00000 0.00000 0.03416 0.00000 100 4XX -0.00061 -0.00001 -0.00016 0.00000 0.00004 101 4YY 0.00116 0.00005 -0.00002 0.00000 0.00003 102 4ZZ 0.00015 -0.00001 0.00027 0.00000 0.00000 103 4XY -0.00002 0.00005 0.00000 0.00000 -0.00001 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00018 0.00000 106 12 N 1S 0.00000 0.00001 0.00001 0.00000 0.00000 107 2S -0.00001 -0.00023 -0.00013 0.00000 0.00000 108 2PX -0.00018 -0.00072 0.00009 0.00000 0.00000 109 2PY -0.00010 0.00009 -0.00031 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 111 3S -0.00159 -0.00034 -0.00019 0.00000 -0.00001 112 3PX -0.00089 -0.00071 -0.00053 0.00000 0.00007 113 3PY -0.00049 -0.00053 -0.00013 0.00000 -0.00012 114 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 115 4XX 0.00001 0.00009 -0.00003 0.00000 0.00000 116 4YY 0.00003 -0.00004 0.00004 0.00000 0.00000 117 4ZZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 118 4XY -0.00002 0.00002 0.00002 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 41 42 43 44 45 41 4YY 0.00365 42 4ZZ -0.00011 0.00100 43 4XY 0.00000 0.00000 0.00327 44 4XZ 0.00000 0.00000 0.00000 0.00103 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00001 0.00012 0.00000 0.00000 48 2PX 0.00003 0.00001 0.00007 0.00000 0.00000 49 2PY 0.00024 0.00000 0.00036 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00010 51 3S -0.00014 0.00003 0.00014 0.00000 0.00000 52 3PX -0.00037 0.00006 -0.00003 0.00000 0.00000 53 3PY 0.00055 -0.00013 0.00003 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00028 55 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00005 0.00000 0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00004 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 61 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00001 0.00003 0.00000 0.00000 63 2PX -0.00006 0.00001 0.00011 0.00000 0.00000 64 2PY 0.00000 0.00000 -0.00006 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00009 -0.00001 66 3S -0.00006 0.00003 0.00004 0.00000 0.00000 67 3PX -0.00023 -0.00009 0.00000 0.00000 0.00000 68 3PY 0.00002 0.00002 -0.00021 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00026 -0.00002 70 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00004 0.00000 -0.00019 0.00000 0.00000 77 2S -0.00081 -0.00029 0.00219 0.00000 0.00000 78 2PX -0.00119 -0.00062 0.00502 0.00000 0.00000 79 2PY 0.00033 -0.00009 0.00032 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00361 0.00067 81 3S -0.00225 -0.00143 0.00174 0.00000 0.00000 82 3PX -0.00134 -0.00173 0.00101 0.00000 0.00000 83 3PY -0.00050 -0.00027 0.00059 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00424 0.00089 85 4XX -0.00006 -0.00001 -0.00017 0.00000 0.00000 86 4YY 0.00005 0.00001 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00001 -0.00005 0.00000 0.00000 88 4XY -0.00002 -0.00001 -0.00004 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 90 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 91 11 N 1S -0.00059 0.00000 0.00000 0.00000 0.00000 92 2S 0.00801 -0.00029 0.00003 0.00000 0.00000 93 2PX 0.00042 0.00000 0.00356 0.00000 0.00000 94 2PY 0.00929 -0.00071 0.00036 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00005 0.00424 96 3S 0.01041 -0.00143 0.00009 0.00000 0.00000 97 3PX 0.00027 -0.00001 0.00263 0.00000 0.00000 98 3PY 0.00494 -0.00199 0.00010 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00008 0.00505 100 4XX -0.00017 0.00001 0.00000 0.00000 0.00000 101 4YY -0.00006 -0.00003 -0.00002 0.00000 0.00000 102 4ZZ -0.00011 0.00001 -0.00001 0.00000 0.00000 103 4XY -0.00003 0.00000 -0.00033 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00001 0.00002 0.00001 0.00000 0.00000 112 3PX -0.00009 0.00001 -0.00004 0.00000 0.00000 113 3PY 0.00005 0.00001 0.00002 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 8 B 1S 2.04689 47 2S -0.00228 0.20677 48 2PX 0.00000 0.00000 0.29972 49 2PY 0.00000 0.00000 0.00000 0.32113 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 51 3S -0.01752 0.09220 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.03706 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.02566 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.03779 55 4XX -0.00187 0.00394 0.00000 0.00000 0.00000 56 4YY -0.00188 0.00189 0.00000 0.00000 0.00000 57 4ZZ -0.00121 -0.00919 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 9 B 1S 0.00000 0.00000 0.00001 0.00001 0.00000 62 2S 0.00000 -0.00037 -0.00078 -0.00060 0.00000 63 2PX 0.00000 -0.00019 -0.00024 0.00008 0.00000 64 2PY 0.00001 -0.00119 -0.00220 -0.00126 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 66 3S 0.00001 0.00026 -0.00121 -0.00210 0.00000 67 3PX 0.00004 0.00208 0.00138 0.00205 0.00000 68 3PY 0.00012 -0.00057 -0.00371 -0.00160 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 70 4XX 0.00000 0.00005 0.00008 0.00007 0.00000 71 4YY 0.00000 -0.00005 -0.00008 0.00004 0.00000 72 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 73 4XY 0.00000 0.00013 0.00027 0.00032 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00009 76 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 0.00000 -0.00003 0.00000 78 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 79 2PY 0.00000 -0.00002 0.00000 -0.00008 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 81 3S 0.00001 -0.00086 -0.00002 -0.00156 0.00000 82 3PX 0.00000 -0.00001 -0.00049 -0.00007 0.00000 83 3PY 0.00001 -0.00082 -0.00007 -0.00080 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 -0.00057 -0.00181 -0.00116 0.00000 92 2S -0.00025 0.00832 0.02343 0.01509 0.00000 93 2PX -0.00099 0.01902 0.02471 0.02734 0.00000 94 2PY -0.00061 0.01227 0.02992 0.00487 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01535 96 3S -0.00284 0.01759 0.02705 0.02279 0.00000 97 3PX -0.00516 0.02689 0.00599 0.01695 0.00000 98 3PY -0.00237 0.01532 0.01685 -0.00354 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.03550 100 4XX 0.00001 -0.00002 -0.00141 0.00099 0.00000 101 4YY -0.00001 0.00012 0.00058 -0.00074 0.00000 102 4ZZ 0.00000 -0.00020 -0.00021 -0.00021 0.00000 103 4XY -0.00010 0.00082 0.00069 0.00005 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00034 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00015 106 12 N 1S 0.00000 -0.00057 -0.00240 -0.00057 0.00000 107 2S -0.00025 0.00832 0.03116 0.00736 0.00000 108 2PX -0.00131 0.02530 0.05163 0.01714 0.00000 109 2PY -0.00029 0.00599 0.01918 -0.00112 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 111 3S -0.00284 0.01760 0.03774 0.01211 0.00000 112 3PX -0.00655 0.03511 0.01963 0.01093 0.00000 113 3PY -0.00098 0.00711 0.01086 -0.00517 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03551 115 4XX -0.00003 0.00054 -0.00127 0.00097 0.00000 116 4YY 0.00000 -0.00022 -0.00039 -0.00022 0.00000 117 4ZZ 0.00000 -0.00020 -0.00030 -0.00012 0.00000 118 4XY -0.00008 0.00061 0.00094 0.00014 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00042 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00006 51 52 53 54 55 51 3S 0.07623 52 3PX 0.00000 0.01941 53 3PY 0.00000 0.00000 0.02418 54 3PZ 0.00000 0.00000 0.00000 0.03348 55 4XX -0.00094 0.00000 0.00000 0.00000 0.00284 56 4YY 0.00349 0.00000 0.00000 0.00000 -0.00066 57 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00020 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 9 B 1S 0.00001 0.00007 0.00008 0.00000 0.00000 62 2S 0.00026 -0.00102 0.00253 0.00000 -0.00007 63 2PX -0.00112 -0.00018 0.00012 0.00000 -0.00001 64 2PY -0.00219 -0.00563 0.00381 0.00000 -0.00021 65 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 66 3S 0.00338 -0.00016 0.00044 0.00000 -0.00029 67 3PX 0.00035 0.00001 -0.00145 0.00000 0.00022 68 3PY -0.00007 -0.00359 0.00035 0.00000 -0.00036 69 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 70 4XX 0.00019 0.00026 -0.00044 0.00000 0.00000 71 4YY -0.00026 -0.00047 0.00047 0.00000 0.00000 72 4ZZ 0.00003 0.00006 -0.00013 0.00000 0.00000 73 4XY 0.00014 0.00002 0.00011 0.00000 0.00001 74 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00026 0.00000 76 10 N 1S 0.00000 0.00000 0.00002 0.00000 0.00000 77 2S -0.00001 0.00000 -0.00036 0.00000 0.00000 78 2PX 0.00000 0.00024 0.00000 0.00000 0.00000 79 2PY -0.00028 0.00000 -0.00111 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 81 3S -0.00159 -0.00001 -0.00052 0.00000 -0.00001 82 3PX -0.00002 0.00004 -0.00003 0.00000 0.00000 83 3PY -0.00136 -0.00003 -0.00188 0.00000 -0.00001 84 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 85 4XX 0.00004 0.00000 -0.00004 0.00000 0.00000 86 4YY -0.00003 0.00000 0.00016 0.00000 0.00000 87 4ZZ 0.00000 0.00000 -0.00004 0.00000 0.00000 88 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 91 11 N 1S 0.00020 0.00015 0.00009 0.00000 -0.00012 92 2S -0.00369 -0.00185 -0.00059 0.00000 0.00177 93 2PX 0.00812 0.00002 0.00120 0.00000 -0.00064 94 2PY 0.00282 0.00778 0.00242 0.00000 0.00424 95 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 96 3S -0.00959 -0.00432 -0.00133 0.00000 0.00348 97 3PX 0.01407 -0.00189 0.00011 0.00000 -0.00043 98 3PY 0.00367 0.00670 0.00549 0.00000 0.00345 99 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 100 4XX -0.00030 -0.00011 -0.00011 0.00000 0.00013 101 4YY 0.00064 0.00021 -0.00009 0.00000 -0.00026 102 4ZZ 0.00015 0.00010 0.00016 0.00000 -0.00006 103 4XY 0.00020 0.00000 0.00002 0.00000 -0.00004 104 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000 106 12 N 1S 0.00020 0.00020 0.00004 0.00000 -0.00031 107 2S -0.00369 -0.00226 -0.00017 0.00000 0.00439 108 2PX 0.01001 0.00228 -0.00091 0.00000 0.00263 109 2PY 0.00093 0.00429 0.00575 0.00000 0.00380 110 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 111 3S -0.00959 -0.00527 -0.00038 0.00000 0.00686 112 3PX 0.01695 -0.00041 -0.00177 0.00000 0.00176 113 3PY 0.00080 0.00344 0.00916 0.00000 0.00259 114 3PZ 0.00000 0.00000 0.00000 0.03418 0.00000 115 4XX 0.00015 -0.00007 -0.00012 0.00000 0.00008 116 4YY 0.00020 0.00007 -0.00004 0.00000 -0.00019 117 4ZZ 0.00015 0.00017 0.00009 0.00000 -0.00010 118 4XY 0.00018 0.00001 0.00005 0.00000 -0.00007 119 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 56 57 58 59 60 56 4YY 0.00286 57 4ZZ 0.00006 0.00100 58 4XY 0.00000 0.00000 0.00434 59 4XZ 0.00000 0.00000 0.00000 0.00170 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 61 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00014 0.00001 0.00007 0.00000 0.00000 63 2PX 0.00010 0.00000 0.00010 0.00000 0.00000 64 2PY 0.00042 0.00001 0.00030 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00006 0.00002 66 3S 0.00033 0.00003 0.00004 0.00000 0.00000 67 3PX -0.00033 -0.00011 0.00010 0.00000 0.00000 68 3PY 0.00035 0.00004 -0.00004 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00019 0.00005 70 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00002 0.00000 0.00003 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00005 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 76 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00002 0.00000 0.00000 0.00000 82 3PX -0.00001 0.00000 -0.00005 0.00000 0.00000 83 3PY -0.00005 0.00002 -0.00001 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.00003 0.00000 -0.00044 0.00000 0.00000 92 2S 0.00057 -0.00029 0.00507 0.00000 0.00000 93 2PX 0.00223 -0.00044 0.00566 0.00000 0.00000 94 2PY -0.00074 -0.00028 0.00140 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00276 0.00153 96 3S 0.00037 -0.00143 0.00346 0.00000 0.00000 97 3PX 0.00206 -0.00122 0.00073 0.00000 0.00000 98 3PY -0.00141 -0.00077 -0.00012 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00342 0.00171 100 4XX -0.00026 -0.00001 -0.00025 0.00000 0.00000 101 4YY 0.00006 0.00001 -0.00001 0.00000 0.00000 102 4ZZ 0.00001 0.00001 -0.00006 0.00000 0.00000 103 4XY 0.00003 -0.00002 0.00006 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00004 105 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 106 12 N 1S 0.00002 0.00000 -0.00029 0.00000 0.00000 107 2S -0.00041 -0.00029 0.00342 0.00000 0.00000 108 2PX -0.00055 -0.00058 0.00591 0.00000 0.00000 109 2PY 0.00030 -0.00014 0.00006 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00359 0.00070 111 3S -0.00175 -0.00143 0.00219 0.00000 0.00000 112 3PX -0.00079 -0.00162 0.00105 0.00000 0.00000 113 3PY -0.00075 -0.00037 0.00043 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00439 0.00074 115 4XX -0.00007 -0.00002 -0.00029 0.00000 0.00000 116 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 117 4ZZ 0.00001 0.00001 -0.00002 0.00000 0.00000 118 4XY -0.00002 -0.00001 -0.00002 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00003 120 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 61 62 63 64 65 61 9 B 1S 2.04689 62 2S -0.00228 0.20677 63 2PX 0.00000 0.00000 0.31790 64 2PY 0.00000 0.00000 0.00000 0.30297 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 66 3S -0.01752 0.09221 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.02740 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.03534 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03779 70 4XX -0.00188 0.00220 0.00000 0.00000 0.00000 71 4YY -0.00187 0.00363 0.00000 0.00000 0.00000 72 4ZZ -0.00121 -0.00919 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 -0.00057 -0.00204 -0.00093 0.00000 77 2S -0.00025 0.00832 0.02645 0.01208 0.00000 78 2PX -0.00108 0.02149 0.03146 0.02777 0.00000 79 2PY -0.00052 0.00980 0.02527 0.00234 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 81 3S -0.00284 0.01759 0.03737 0.01247 0.00000 82 3PX -0.00461 0.02780 0.00939 0.01533 0.00000 83 3PY -0.00292 0.01441 0.01542 -0.00390 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03551 85 4XX -0.00006 0.00079 -0.00117 0.00138 0.00000 86 4YY 0.00003 -0.00048 -0.00008 -0.00066 0.00000 87 4ZZ 0.00000 -0.00020 -0.00034 -0.00008 0.00000 88 4XY -0.00007 0.00062 0.00074 -0.00004 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00030 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00019 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 -0.00003 -0.00001 0.00000 93 2PX 0.00000 -0.00002 -0.00004 -0.00003 0.00000 94 2PY 0.00000 0.00000 -0.00003 0.00001 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 96 3S 0.00001 -0.00086 -0.00132 -0.00025 0.00000 97 3PX 0.00001 -0.00070 -0.00010 -0.00072 0.00000 98 3PY 0.00000 -0.00013 -0.00072 0.00012 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 100 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 -0.00057 -0.00007 -0.00290 0.00000 107 2S -0.00025 0.00832 0.00088 0.03765 0.00000 108 2PX -0.00003 0.00072 0.00117 0.00276 0.00000 109 2PY -0.00157 0.03057 0.00204 0.08087 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 111 3S -0.00284 0.01759 0.00205 0.04779 0.00000 112 3PX -0.00001 0.00063 -0.00203 0.00153 0.00000 113 3PY -0.00752 0.04158 0.00155 0.03519 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03550 115 4XX 0.00000 -0.00045 0.00000 -0.00113 0.00000 116 4YY -0.00009 0.00125 0.00015 -0.00032 0.00000 117 4ZZ 0.00000 -0.00020 -0.00002 -0.00040 0.00000 118 4XY -0.00002 0.00013 0.00125 0.00022 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 66 67 68 69 70 66 3S 0.07624 67 3PX 0.00000 0.02346 68 3PY 0.00000 0.00000 0.02013 69 3PZ 0.00000 0.00000 0.00000 0.03348 70 4XX 0.00282 0.00000 0.00000 0.00000 0.00331 71 4YY -0.00027 0.00000 0.00000 0.00000 -0.00081 72 4ZZ -0.00308 0.00000 0.00000 0.00000 0.00002 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00020 0.00016 0.00008 0.00000 -0.00024 77 2S -0.00369 -0.00132 -0.00112 0.00000 0.00344 78 2PX 0.00610 -0.00015 0.00919 0.00000 -0.00054 79 2PY 0.00485 0.00282 -0.00044 0.00000 0.00551 80 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 81 3S -0.00959 -0.00303 -0.00263 0.00000 0.00455 82 3PX 0.00901 0.00108 0.00847 0.00000 -0.00069 83 3PY 0.00874 0.00209 -0.00122 0.00000 0.00398 84 3PZ 0.00000 0.00000 0.00000 0.03418 0.00000 85 4XX 0.00113 -0.00011 0.00029 0.00000 0.00014 86 4YY -0.00070 -0.00013 -0.00011 0.00000 -0.00042 87 4ZZ 0.00015 0.00023 0.00003 0.00000 -0.00002 88 4XY 0.00010 0.00000 -0.00002 0.00000 -0.00002 89 4XZ 0.00000 0.00000 0.00000 0.00011 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00007 0.00000 91 11 N 1S 0.00000 0.00002 0.00000 0.00000 0.00000 92 2S -0.00001 -0.00030 -0.00006 0.00000 0.00000 93 2PX -0.00024 -0.00095 0.00005 0.00000 0.00000 94 2PY -0.00005 0.00005 -0.00001 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 96 3S -0.00159 -0.00045 -0.00009 0.00000 -0.00001 97 3PX -0.00116 -0.00131 -0.00031 0.00000 0.00003 98 3PY -0.00022 -0.00031 0.00003 0.00000 -0.00009 99 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 100 4XX -0.00001 0.00013 -0.00002 0.00000 0.00000 101 4YY 0.00003 -0.00004 0.00002 0.00000 0.00000 102 4ZZ 0.00000 -0.00003 -0.00001 0.00000 0.00000 103 4XY -0.00001 0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00020 0.00000 0.00023 0.00000 0.00001 107 2S -0.00369 0.00005 -0.00248 0.00000 -0.00060 108 2PX -0.00016 0.00805 0.00048 0.00000 0.00015 109 2PY 0.01111 -0.00136 0.00425 0.00000 -0.00148 110 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 111 3S -0.00959 0.00012 -0.00577 0.00000 -0.00307 112 3PX -0.00051 0.01062 0.00027 0.00000 -0.00008 113 3PY 0.01826 -0.00157 0.00110 0.00000 -0.00348 114 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 115 4XX -0.00032 0.00000 -0.00009 0.00000 0.00003 116 4YY 0.00080 -0.00006 -0.00002 0.00000 0.00004 117 4ZZ 0.00015 0.00002 0.00024 0.00000 0.00001 118 4XY 0.00005 0.00007 0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00018 0.00000 71 72 73 74 75 71 4YY 0.00330 72 4ZZ -0.00016 0.00100 73 4XY 0.00000 0.00000 0.00373 74 4XZ 0.00000 0.00000 0.00000 0.00083 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00154 76 10 N 1S 0.00003 0.00000 -0.00038 0.00000 0.00000 77 2S -0.00041 -0.00030 0.00437 0.00000 0.00000 78 2PX 0.00087 -0.00049 0.00590 0.00000 0.00000 79 2PY -0.00040 -0.00023 0.00082 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00279 0.00149 81 3S -0.00045 -0.00143 0.00320 0.00000 0.00000 82 3PX 0.00135 -0.00136 0.00087 0.00000 0.00000 83 3PY -0.00103 -0.00064 -0.00020 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00323 0.00190 85 4XX -0.00019 0.00000 -0.00014 0.00000 0.00000 86 4YY 0.00007 0.00000 -0.00003 0.00000 0.00000 87 4ZZ -0.00002 0.00001 -0.00007 0.00000 0.00000 88 4XY 0.00001 -0.00002 0.00003 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 90 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 91 11 N 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 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00001 0.00002 0.00000 0.00000 0.00000 97 3PX -0.00004 0.00002 -0.00005 0.00000 0.00000 98 3PY 0.00002 0.00000 0.00001 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.00055 0.00000 -0.00005 0.00000 0.00000 107 2S 0.00743 -0.00030 0.00057 0.00000 0.00000 108 2PX 0.00045 -0.00002 0.00316 0.00000 0.00000 109 2PY 0.00884 -0.00070 0.00102 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00006 0.00423 111 3S 0.01009 -0.00143 0.00029 0.00000 0.00000 112 3PX 0.00026 -0.00004 0.00250 0.00000 0.00000 113 3PY 0.00490 -0.00195 0.00018 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00003 0.00510 115 4XX -0.00013 0.00001 0.00000 0.00000 0.00000 116 4YY -0.00009 -0.00003 -0.00005 0.00000 0.00000 117 4ZZ -0.00012 0.00001 0.00000 0.00000 0.00000 118 4XY 0.00001 0.00000 -0.00035 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00003 76 77 78 79 80 76 10 N 1S 2.06025 77 2S -0.02568 0.38289 78 2PX 0.00000 0.00000 0.55303 79 2PY 0.00000 0.00000 0.00000 0.49124 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 81 3S -0.03115 0.30357 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.11807 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.11149 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 85 4XX -0.00077 -0.00294 0.00000 0.00000 0.00000 86 4YY -0.00072 -0.00344 0.00000 0.00000 0.00000 87 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 93 2PX 0.00000 -0.00001 -0.00002 -0.00002 0.00000 94 2PY 0.00000 -0.00002 -0.00002 -0.00005 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 96 3S 0.00001 -0.00031 0.00022 -0.00147 0.00000 97 3PX 0.00003 -0.00046 -0.00040 -0.00049 0.00000 98 3PY 0.00003 -0.00065 0.00088 -0.00159 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00002 0.00001 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 0.00000 -0.00003 0.00000 108 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 109 2PY 0.00000 -0.00003 -0.00001 -0.00008 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 111 3S 0.00001 -0.00031 0.00031 -0.00155 0.00000 112 3PX 0.00001 -0.00023 -0.00004 -0.00029 0.00000 113 3PY 0.00004 -0.00087 0.00076 -0.00203 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00001 0.00001 0.00002 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00001 0.00001 0.00001 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.41250 82 3PX 0.00000 0.09704 83 3PY 0.00000 0.00000 0.09543 84 3PZ 0.00000 0.00000 0.00000 0.32853 85 4XX -0.00362 0.00000 0.00000 0.00000 0.00073 86 4YY -0.00303 0.00000 0.00000 0.00000 -0.00010 87 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00012 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00001 0.00001 0.00004 0.00000 0.00000 92 2S -0.00031 -0.00032 -0.00079 0.00000 0.00000 93 2PX -0.00110 -0.00069 -0.00070 0.00000 0.00000 94 2PY -0.00014 0.00067 -0.00089 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 96 3S -0.00109 0.00098 -0.00493 0.00000 -0.00002 97 3PX -0.00376 -0.00104 -0.00162 0.00000 0.00005 98 3PY -0.00019 0.00346 -0.00287 0.00000 -0.00010 99 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 100 4XX 0.00004 0.00003 0.00006 0.00000 0.00000 101 4YY 0.00007 0.00002 0.00012 0.00000 0.00000 102 4ZZ -0.00001 -0.00003 -0.00001 0.00000 0.00000 103 4XY 0.00015 0.00013 0.00007 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00012 0.00000 106 12 N 1S 0.00001 0.00000 0.00005 0.00000 0.00000 107 2S -0.00031 -0.00012 -0.00098 0.00000 0.00000 108 2PX -0.00071 -0.00007 -0.00065 0.00000 0.00000 109 2PY -0.00054 0.00040 -0.00128 0.00000 -0.00001 110 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 111 3S -0.00109 0.00119 -0.00515 0.00000 -0.00005 112 3PX -0.00245 0.00054 -0.00140 0.00000 0.00003 113 3PY -0.00151 0.00249 -0.00369 0.00000 -0.00014 114 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 115 4XX -0.00002 -0.00001 0.00001 0.00000 0.00000 116 4YY 0.00018 0.00007 0.00025 0.00000 0.00000 117 4ZZ -0.00001 -0.00002 -0.00002 0.00000 0.00000 118 4XY 0.00010 0.00001 0.00009 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 86 87 88 89 90 86 4YY 0.00090 87 4ZZ 0.00003 0.00060 88 4XY 0.00000 0.00000 0.00028 89 4XZ 0.00000 0.00000 0.00000 0.00011 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00001 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00002 0.00000 0.00003 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00015 -0.00001 0.00013 0.00000 0.00000 97 3PX 0.00004 0.00001 0.00001 0.00000 0.00000 98 3PY 0.00023 -0.00004 0.00019 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00008 0.00003 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00004 0.00000 0.00002 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00025 -0.00001 0.00006 0.00000 0.00000 112 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 113 3PY 0.00044 -0.00004 0.00010 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00005 0.00006 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 11 N 1S 2.06025 92 2S -0.02568 0.38288 93 2PX 0.00000 0.00000 0.50060 94 2PY 0.00000 0.00000 0.00000 0.54368 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.57228 96 3S -0.03115 0.30358 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.11248 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.11708 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 100 4XX -0.00073 -0.00336 0.00000 0.00000 0.00000 101 4YY -0.00076 -0.00302 0.00000 0.00000 0.00000 102 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 108 2PX 0.00000 -0.00003 -0.00011 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 111 3S 0.00001 -0.00031 -0.00138 0.00014 0.00000 112 3PX 0.00005 -0.00107 -0.00209 0.00024 0.00000 113 3PY 0.00000 -0.00003 -0.00008 0.00032 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 115 4XX 0.00000 0.00001 0.00005 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 0.41253 97 3PX 0.00000 0.09566 98 3PY 0.00000 0.00000 0.09681 99 3PZ 0.00000 0.00000 0.00000 0.32853 100 4XX -0.00311 0.00000 0.00000 0.00000 0.00068 101 4YY -0.00353 0.00000 0.00000 0.00000 -0.00004 102 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00001 0.00005 0.00000 0.00000 0.00000 107 2S -0.00031 -0.00111 0.00000 0.00000 0.00001 108 2PX -0.00107 -0.00182 0.00008 0.00000 0.00005 109 2PY -0.00017 -0.00023 0.00036 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 111 3S -0.00109 -0.00445 0.00050 0.00000 0.00031 112 3PX -0.00335 -0.00411 0.00064 0.00000 0.00057 113 3PY -0.00060 -0.00054 0.00195 0.00000 -0.00002 114 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 115 4XX 0.00029 0.00049 0.00003 0.00000 0.00000 116 4YY -0.00005 -0.00007 -0.00001 0.00000 0.00000 117 4ZZ -0.00001 -0.00003 0.00000 0.00000 0.00000 118 4XY 0.00002 0.00002 -0.00004 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 101 102 103 104 105 101 4YY 0.00056 102 4ZZ 0.00011 0.00060 103 4XY 0.00000 0.00000 0.00053 104 4XZ 0.00000 0.00000 0.00000 0.00006 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00006 -0.00001 0.00000 0.00000 0.00000 112 3PX -0.00011 -0.00004 0.00000 0.00000 0.00000 113 3PY 0.00001 0.00000 -0.00002 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00010 0.00001 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 N 1S 2.06025 107 2S -0.02568 0.38289 108 2PX 0.00000 0.00000 0.51278 109 2PY 0.00000 0.00000 0.00000 0.53151 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 111 3S -0.03114 0.30356 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.11378 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11577 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 115 4XX -0.00074 -0.00327 0.00000 0.00000 0.00000 116 4YY -0.00075 -0.00312 0.00000 0.00000 0.00000 117 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.41245 112 3PX 0.00000 0.09598 113 3PY 0.00000 0.00000 0.09647 114 3PZ 0.00000 0.00000 0.00000 0.32853 115 4XX -0.00323 0.00000 0.00000 0.00000 0.00050 116 4YY -0.00342 0.00000 0.00000 0.00000 0.00001 117 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00006 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00045 117 4ZZ 0.00009 0.00060 118 4XY 0.00000 0.00000 0.00073 119 4XZ 0.00000 0.00000 0.00000 0.00007 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00009 Gross orbital populations: 1 1 1 H 1S 0.52875 2 2S 0.55190 3 3PX 0.00437 4 3PY 0.00118 5 3PZ 0.00052 6 2 H 1S 0.52087 7 2S 0.20147 8 3PX 0.01136 9 3PY 0.00892 10 3PZ 0.00700 11 3 H 1S 0.52875 12 2S 0.55191 13 3PX 0.00048 14 3PY 0.00507 15 3PZ 0.00052 16 4 H 1S 0.52087 17 2S 0.20147 18 3PX 0.01295 19 3PY 0.00732 20 3PZ 0.00700 21 5 H 1S 0.52875 22 2S 0.55188 23 3PX 0.00347 24 3PY 0.00208 25 3PZ 0.00052 26 6 H 1S 0.52087 27 2S 0.20147 28 3PX 0.00610 29 3PY 0.01418 30 3PZ 0.00700 31 7 B 1S 1.99177 32 2S 0.54679 33 2PX 0.62970 34 2PY 0.61606 35 2PZ 0.25163 36 3S 0.24544 37 3PX 0.09090 38 3PY 0.06735 39 3PZ 0.16725 40 4XX 0.02700 41 4YY 0.02895 42 4ZZ -0.02133 43 4XY 0.02906 44 4XZ 0.00930 45 4YZ 0.01250 46 8 B 1S 1.99177 47 2S 0.54677 48 2PX 0.60031 49 2PY 0.64546 50 2PZ 0.25163 51 3S 0.24547 52 3PX 0.04031 53 3PY 0.11805 54 3PZ 0.16729 55 4XX 0.02930 56 4YY 0.02286 57 4ZZ -0.02133 58 4XY 0.03285 59 4XZ 0.01618 60 4YZ 0.00563 61 9 B 1S 1.99177 62 2S 0.54677 63 2PX 0.63864 64 2PY 0.60715 65 2PZ 0.25164 66 3S 0.24549 67 3PX 0.10629 68 3PY 0.05210 69 3PZ 0.16728 70 4XX 0.02491 71 4YY 0.02939 72 4ZZ -0.02133 73 4XY 0.03071 74 4XZ 0.00723 75 4YZ 0.01458 76 10 N 1S 1.99164 77 2S 0.77181 78 2PX 0.88642 79 2PY 0.80777 80 2PZ 0.86380 81 3S 0.79868 82 3PX 0.33549 83 3PY 0.34994 84 3PZ 0.68628 85 4XX -0.00308 86 4YY -0.00384 87 4ZZ -0.01870 88 4XY 0.00328 89 4XZ 0.00112 90 4YZ 0.00056 91 11 N 1S 1.99164 92 2S 0.77180 93 2PX 0.81968 94 2PY 0.87452 95 2PZ 0.86381 96 3S 0.79871 97 3PX 0.34773 98 3PY 0.33769 99 3PZ 0.68627 100 4XX -0.00496 101 4YY -0.00444 102 4ZZ -0.01870 103 4XY 0.00576 104 4XZ 0.00065 105 4YZ 0.00104 106 12 N 1S 1.99164 107 2S 0.77181 108 2PX 0.83518 109 2PY 0.85902 110 2PZ 0.86380 111 3S 0.79864 112 3PX 0.34488 113 3PY 0.34051 114 3PZ 0.68628 115 4XX -0.00577 116 4YY -0.00554 117 4ZZ -0.01870 118 4XY 0.00766 119 4XZ 0.00076 120 4YZ 0.00093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779559 -0.003444 -0.000098 0.000008 -0.000098 -0.003446 2 H -0.003444 0.455281 -0.003445 -0.000107 0.000008 -0.000108 3 H -0.000098 -0.003445 0.779602 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455285 -0.003441 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003441 0.779583 -0.003444 6 H -0.003446 -0.000108 0.000008 -0.000107 -0.003444 0.455287 7 B 0.002907 0.000833 0.002907 -0.030033 0.383111 -0.030033 8 B 0.002906 -0.030038 0.383126 -0.030044 0.002907 0.000834 9 B 0.383128 -0.030043 0.002908 0.000833 0.002908 -0.030043 10 N -0.037317 0.002242 -0.000062 0.002241 -0.037330 0.356183 11 N -0.000062 0.002241 -0.037335 0.356187 -0.037334 0.002242 12 N -0.037319 0.356191 -0.037330 0.002240 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.002907 0.002906 0.383128 -0.037317 -0.000062 -0.037319 2 H 0.000833 -0.030038 -0.030043 0.002242 0.002241 0.356191 3 H 0.002907 0.383126 0.002908 -0.000062 -0.037335 -0.037330 4 H -0.030033 -0.030044 0.000833 0.002241 0.356187 0.002240 5 H 0.383111 0.002907 0.002908 -0.037330 -0.037334 -0.000062 6 H -0.030033 0.000834 -0.030043 0.356183 0.002242 0.002242 7 B 3.477536 -0.009063 -0.009059 0.460171 0.460142 -0.017042 8 B -0.009063 3.477633 -0.009048 -0.017054 0.460174 0.460202 9 B -0.009059 -0.009048 3.477690 0.460213 -0.017055 0.460180 10 N 0.460171 -0.017054 0.460213 6.335124 -0.026604 -0.026638 11 N 0.460142 0.460174 -0.017055 -0.026604 6.335191 -0.026597 12 N -0.017042 0.460202 0.460180 -0.026638 -0.026597 6.335033 Mulliken charges: 1 1 H -0.086723 2 H 0.250390 3 H -0.086738 4 H 0.250383 5 H -0.086710 6 H 0.250386 7 B 0.307621 8 B 0.307464 9 B 0.307387 10 N -0.471171 11 N -0.471190 12 N -0.471100 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220911 8 B 0.220727 9 B 0.220664 10 N -0.220785 11 N -0.220806 12 N -0.220711 Electronic spatial extent (au): = 476.2605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0001 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2426 YY= -33.2443 ZZ= -36.8213 XY= 0.0003 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1935 YY= 1.1917 ZZ= -2.3852 XY= 0.0003 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7403 YYY= 13.5876 ZZZ= 0.0000 XYY= -4.7393 XXY= -13.5891 XXZ= 0.0006 XZZ= 0.0003 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8844 YYYY= -303.8599 ZZZZ= -36.6048 XXXY= 0.0003 XXXZ= 0.0005 YYYX= 0.0012 YYYZ= 0.0013 ZZZX= 0.0001 ZZZY= 0.0002 XXYY= -101.2880 XXZZ= -61.7579 YYZZ= -61.7520 XXYZ= -0.0005 YYXZ= -0.0002 ZZXY= 0.0002 N-N= 1.977435855859D+02 E-N=-9.594896070411D+02 KE= 2.403797617674D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315464 21.954830 2 O -14.315463 21.954806 3 O -14.315458 21.954788 4 O -6.746801 10.796191 5 O -6.746791 10.795248 6 O -6.746785 10.795062 7 O -0.888516 1.825003 8 O -0.835129 1.979206 9 O -0.835117 1.979206 10 O -0.551323 1.276473 11 O -0.524553 1.473082 12 O -0.524538 1.473049 13 O -0.434015 1.481243 14 O -0.433987 1.481345 15 O -0.431975 1.596571 16 O -0.386487 0.902871 17 O -0.361291 1.143154 18 O -0.319956 1.188423 19 O -0.319934 1.188463 20 O -0.275912 1.475423 21 O -0.275901 1.475444 22 V 0.024217 1.052949 23 V 0.024224 1.052964 24 V 0.089528 1.039848 25 V 0.118244 1.085590 26 V 0.118247 1.085596 27 V 0.124959 1.392410 28 V 0.169029 1.092000 29 V 0.196430 1.111810 30 V 0.196438 1.111731 31 V 0.242527 0.752738 32 V 0.271826 1.069759 33 V 0.271831 1.069803 34 V 0.287051 1.027210 35 V 0.345598 1.607734 36 V 0.345638 1.607991 37 V 0.421065 1.588725 38 V 0.454974 1.253604 39 V 0.454979 1.253672 40 V 0.479109 1.517037 41 V 0.479135 1.517001 42 V 0.500846 1.391436 43 V 0.553016 2.132957 44 V 0.553054 2.133144 45 V 0.636762 3.007619 46 V 0.670104 2.913799 47 V 0.763873 2.073239 48 V 0.763970 2.073167 49 V 0.790172 2.857773 50 V 0.790190 2.857756 51 V 0.838022 2.552565 52 V 0.838031 2.552478 53 V 0.874286 1.927151 54 V 0.880276 2.876451 55 V 0.884937 2.846293 56 V 0.889111 2.602078 57 V 0.889119 2.602071 58 V 1.020899 2.261569 59 V 1.072178 2.406957 60 V 1.072209 2.407118 61 V 1.093473 2.039156 62 V 1.110818 2.632602 63 V 1.129026 2.032552 64 V 1.209561 2.101102 65 V 1.209602 2.101135 66 V 1.247105 2.313042 67 V 1.247131 2.313174 68 V 1.308528 2.291370 69 V 1.308563 2.291388 70 V 1.310305 2.176778 71 V 1.421674 2.745348 72 V 1.421747 2.745403 73 V 1.498521 2.514556 74 V 1.662686 3.325411 75 V 1.744707 3.159482 76 V 1.744729 3.159544 77 V 1.802625 3.023617 78 V 1.802685 3.023637 79 V 1.847926 2.817940 80 V 1.847983 2.818007 81 V 1.913978 2.886412 82 V 1.932762 3.310339 83 V 1.932804 3.310422 84 V 1.989028 3.270355 85 V 2.148689 3.311174 86 V 2.148740 3.311219 87 V 2.299222 3.603850 88 V 2.325163 3.124090 89 V 2.330717 3.547969 90 V 2.330719 3.548016 91 V 2.347316 3.141246 92 V 2.347323 3.141233 93 V 2.356582 3.796424 94 V 2.376917 3.711626 95 V 2.376943 3.711639 96 V 2.441130 3.419811 97 V 2.472446 3.627352 98 V 2.496126 3.784088 99 V 2.496193 3.783934 100 V 2.598359 3.553893 101 V 2.598381 3.553932 102 V 2.711191 4.140362 103 V 2.711215 4.140368 104 V 2.735273 3.729321 105 V 2.900523 4.501444 106 V 2.900555 4.501381 107 V 2.901300 4.661165 108 V 3.113293 4.564018 109 V 3.148212 4.609168 110 V 3.148226 4.609154 111 V 3.152389 5.005767 112 V 3.442172 5.692411 113 V 3.442209 5.692559 114 V 3.565723 6.697154 115 V 3.629109 7.638165 116 V 3.629127 7.638163 117 V 4.020278 7.867669 118 V 4.166144 9.795184 119 V 4.166225 9.795160 120 V 4.312997 8.870433 Total kinetic energy from orbitals= 2.403797617674D+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: Borazine opt freq Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.07585 0.01000 2 H 1 S Ryd( 2S) 0.00025 0.73747 3 H 1 px Ryd( 2p) 0.00035 2.87297 4 H 1 py Ryd( 2p) 0.00007 2.48979 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 0.56573 0.16530 7 H 2 S Ryd( 2S) 0.00101 0.62898 8 H 2 px Ryd( 2p) 0.00047 2.88768 9 H 2 py Ryd( 2p) 0.00042 2.71575 10 H 2 pz Ryd( 2p) 0.00039 2.26811 11 H 3 S Val( 1S) 1.07586 0.01001 12 H 3 S Ryd( 2S) 0.00025 0.73748 13 H 3 px Ryd( 2p) 0.00001 2.40653 14 H 3 py Ryd( 2p) 0.00041 2.95623 15 H 3 pz Ryd( 2p) 0.00001 2.22600 16 H 4 S Val( 1S) 0.56574 0.16530 17 H 4 S Ryd( 2S) 0.00101 0.62896 18 H 4 px Ryd( 2p) 0.00050 2.99955 19 H 4 py Ryd( 2p) 0.00038 2.60391 20 H 4 pz Ryd( 2p) 0.00039 2.26812 21 H 5 S Val( 1S) 1.07585 0.00999 22 H 5 S Ryd( 2S) 0.00025 0.73748 23 H 5 px Ryd( 2p) 0.00027 2.76457 24 H 5 py Ryd( 2p) 0.00015 2.59815 25 H 5 pz Ryd( 2p) 0.00001 2.22598 26 H 6 S Val( 1S) 0.56574 0.16530 27 H 6 S Ryd( 2S) 0.00101 0.62900 28 H 6 px Ryd( 2p) 0.00035 2.51793 29 H 6 py Ryd( 2p) 0.00053 3.08555 30 H 6 pz Ryd( 2p) 0.00039 2.26811 31 B 7 S Cor( 1S) 1.99917 -6.65184 32 B 7 S Val( 2S) 0.62941 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77016 34 B 7 S Ryd( 4S) 0.00018 3.14039 35 B 7 px Val( 2p) 0.66103 0.19678 36 B 7 px Ryd( 3p) 0.00382 0.56101 37 B 7 py Val( 2p) 0.57805 0.19443 38 B 7 py Ryd( 3p) 0.00429 0.51010 39 B 7 pz Val( 2p) 0.37014 0.01427 40 B 7 pz Ryd( 3p) 0.00048 0.44324 41 B 7 dxy Ryd( 3d) 0.00141 2.23730 42 B 7 dxz Ryd( 3d) 0.00078 1.53323 43 B 7 dyz Ryd( 3d) 0.00096 1.55444 44 B 7 dx2y2 Ryd( 3d) 0.00186 2.04944 45 B 7 dz2 Ryd( 3d) 0.00050 1.90433 46 B 8 S Cor( 1S) 1.99917 -6.65183 47 B 8 S Val( 2S) 0.62938 0.07002 48 B 8 S Ryd( 3S) 0.00092 0.77017 49 B 8 S Ryd( 4S) 0.00018 3.14035 50 B 8 px Val( 2p) 0.48250 0.19172 51 B 8 px Ryd( 3p) 0.00484 0.45138 52 B 8 py Val( 2p) 0.75661 0.19950 53 B 8 py Ryd( 3p) 0.00327 0.61969 54 B 8 pz Val( 2p) 0.37017 0.01427 55 B 8 pz Ryd( 3p) 0.00048 0.44321 56 B 8 dxy Ryd( 3d) 0.00188 2.04084 57 B 8 dxz Ryd( 3d) 0.00117 1.57885 58 B 8 dyz Ryd( 3d) 0.00057 1.50883 59 B 8 dx2y2 Ryd( 3d) 0.00139 2.24598 60 B 8 dz2 Ryd( 3d) 0.00050 1.90432 61 B 9 S Cor( 1S) 1.99917 -6.65182 62 B 9 S Val( 2S) 0.62939 0.07003 63 B 9 S Ryd( 3S) 0.00092 0.77019 64 B 9 S Ryd( 4S) 0.00018 3.14025 65 B 9 px Val( 2p) 0.71510 0.19835 66 B 9 px Ryd( 3p) 0.00351 0.59415 67 B 9 py Val( 2p) 0.52402 0.19288 68 B 9 py Ryd( 3p) 0.00460 0.47686 69 B 9 pz Val( 2p) 0.37017 0.01427 70 B 9 pz Ryd( 3p) 0.00048 0.44325 71 B 9 dxy Ryd( 3d) 0.00161 2.15208 72 B 9 dxz Ryd( 3d) 0.00066 1.51949 73 B 9 dyz Ryd( 3d) 0.00108 1.56823 74 B 9 dx2y2 Ryd( 3d) 0.00166 2.13476 75 B 9 dz2 Ryd( 3d) 0.00050 1.90435 76 N 10 S Cor( 1S) 1.99943 -14.13064 77 N 10 S Val( 2S) 1.38326 -0.58957 78 N 10 S Ryd( 3S) 0.00034 1.59054 79 N 10 S Ryd( 4S) 0.00002 3.78964 80 N 10 px Val( 2p) 1.60028 -0.28093 81 N 10 px Ryd( 3p) 0.00096 1.15613 82 N 10 py Val( 2p) 1.48762 -0.22404 83 N 10 py Ryd( 3p) 0.00236 1.27938 84 N 10 pz Val( 2p) 1.62705 -0.22312 85 N 10 pz Ryd( 3p) 0.00005 0.82007 86 N 10 dxy Ryd( 3d) 0.00016 2.55092 87 N 10 dxz Ryd( 3d) 0.00004 1.98282 88 N 10 dyz Ryd( 3d) 0.00007 1.94445 89 N 10 dx2y2 Ryd( 3d) 0.00038 2.72218 90 N 10 dz2 Ryd( 3d) 0.00040 2.36135 91 N 11 S Cor( 1S) 1.99943 -14.13063 92 N 11 S Val( 2S) 1.38325 -0.58957 93 N 11 S Ryd( 3S) 0.00034 1.59031 94 N 11 S Ryd( 4S) 0.00002 3.78989 95 N 11 px Val( 2p) 1.50469 -0.23267 96 N 11 px Ryd( 3p) 0.00215 1.26070 97 N 11 py Val( 2p) 1.58322 -0.27231 98 N 11 py Ryd( 3p) 0.00117 1.17477 99 N 11 pz Val( 2p) 1.62704 -0.22312 100 N 11 pz Ryd( 3p) 0.00006 0.82006 101 N 11 dxy Ryd( 3d) 0.00028 2.64383 102 N 11 dxz Ryd( 3d) 0.00007 1.95029 103 N 11 dyz Ryd( 3d) 0.00005 1.97701 104 N 11 dx2y2 Ryd( 3d) 0.00026 2.62929 105 N 11 dz2 Ryd( 3d) 0.00040 2.36137 106 N 12 S Cor( 1S) 1.99943 -14.13063 107 N 12 S Val( 2S) 1.38324 -0.58957 108 N 12 S Ryd( 3S) 0.00034 1.59078 109 N 12 S Ryd( 4S) 0.00002 3.78946 110 N 12 px Val( 2p) 1.52690 -0.24388 111 N 12 px Ryd( 3p) 0.00187 1.23644 112 N 12 py Val( 2p) 1.56101 -0.26110 113 N 12 py Ryd( 3p) 0.00145 1.19909 114 N 12 pz Val( 2p) 1.62704 -0.22312 115 N 12 pz Ryd( 3p) 0.00005 0.82005 116 N 12 dxy Ryd( 3d) 0.00037 2.71493 117 N 12 dxz Ryd( 3d) 0.00006 1.95784 118 N 12 dyz Ryd( 3d) 0.00005 1.96945 119 N 12 dx2y2 Ryd( 3d) 0.00016 2.55819 120 N 12 dz2 Ryd( 3d) 0.00040 2.36138 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 0.43199 0.00000 0.56573 0.00228 0.56801 H 3 -0.07655 0.00000 1.07586 0.00069 1.07655 H 4 0.43198 0.00000 0.56574 0.00228 0.56802 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43198 0.00000 0.56574 0.00228 0.56802 B 7 0.74700 1.99917 2.23862 0.01520 4.25300 B 8 0.74696 1.99917 2.23866 0.01521 4.25304 B 9 0.74695 1.99917 2.23868 0.01521 4.25305 N 10 -1.10241 1.99943 6.09821 0.00478 8.10241 N 11 -1.10240 1.99943 6.09820 0.00478 8.10240 N 12 -1.10240 1.99943 6.09819 0.00478 8.10240 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) 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 40.69826 1.30174 6 12 0 3 3 3 0.03 2(2) 1.90 40.69826 1.30174 6 12 0 3 3 3 0.03 3(1) 1.80 41.27976 0.72024 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28397 ( 97.613% of 30) ================== ============================ Total Lewis 41.27976 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67699 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72024 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 9 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0176 -0.0077 0.0000 ( 45.97%) 0.6780* B 9 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.7238 0.0247 0.3161 -0.0108 0.0000 0.0000 -0.0173 0.0000 0.0000 0.0160 -0.0098 2. (1.98495) BD ( 1) H 2 - N 12 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0238 -0.0175 0.0000 ( 71.92%) 0.8481* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7068 0.0105 0.5213 0.0077 0.0000 0.0000 -0.0116 0.0000 0.0000 -0.0036 0.0119 3. (1.98670) BD ( 1) H 3 - B 8 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0021 0.0191 0.0000 ( 45.97%) 0.6780* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.0882 -0.0030 -0.7849 0.0267 0.0000 0.0000 -0.0052 0.0000 0.0000 -0.0230 -0.0098 4. (1.98495) BD ( 1) H 4 - N 11 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0271 0.0118 0.0000 ( 71.92%) 0.8481* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.8048 0.0120 -0.3515 -0.0052 0.0000 0.0000 -0.0089 0.0000 0.0000 0.0083 -0.0119 5. (1.98670) BD ( 1) H 5 - B 7 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0154 -0.0114 0.0000 ( 45.97%) 0.6780* B 7 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6356 -0.0216 0.4689 -0.0160 0.0000 0.0000 0.0226 0.0000 0.0000 0.0070 -0.0098 6. (1.98495) BD ( 1) H 6 - N 10 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0033 -0.0293 0.0000 ( 71.92%) 0.8481* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 -0.0980 -0.0015 0.8728 0.0130 0.0000 0.0000 -0.0027 0.0000 0.0000 -0.0119 -0.0119 7. (1.98438) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7654 -0.0271 0.3097 0.0510 0.0000 0.0000 -0.0290 0.0000 0.0000 0.0347 -0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7404 -0.0019 -0.2568 0.0158 0.0000 0.0000 -0.0046 0.0000 0.0000 0.0055 -0.0085 8. (1.98438) BD ( 1) B 7 - N 11 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0699 0.0408 -0.8227 -0.0410 0.0000 0.0000 -0.0044 0.0000 0.0000 -0.0450 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0266 0.0145 0.7832 -0.0065 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0072 -0.0085 9. (1.82090) BD ( 2) B 7 - N 11 ( 11.79%) 0.3433* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0028 -0.0613 0.0000 0.0000 ( 88.21%) 0.9392* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0040 0.0023 0.0000 0.0000 10. (1.98438) BD ( 1) B 8 - N 11 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.6509 0.0578 0.5079 -0.0020 0.0000 0.0000 0.0445 0.0000 0.0000 0.0078 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.5927 0.0146 -0.5127 -0.0063 0.0000 0.0000 0.0071 0.0000 0.0000 0.0012 -0.0085 11. (1.98438) BD ( 1) B 8 - N 12 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7474 -0.0559 0.3508 -0.0148 -0.0001 0.0000 -0.0368 0.0000 0.0000 0.0263 -0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6916 -0.0129 -0.3685 -0.0094 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0042 -0.0085 12. (1.82091) BD ( 2) B 8 - N 12 ( 11.79%) 0.3433* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9976 -0.0315 0.0000 -0.0517 0.0331 0.0000 0.0000 ( 88.21%) 0.9392* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0040 0.0023 0.0000 0.0000 13. (1.98438) BD ( 1) B 9 - N 10 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.6776 -0.0151 -0.4718 -0.0558 0.0000 0.0000 -0.0412 0.0000 0.0000 -0.0187 0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6649 0.0017 0.4147 -0.0158 0.0000 0.0000 -0.0065 0.0000 0.0000 -0.0030 0.0085 14. (1.82093) BD ( 2) B 9 - N 10 ( 11.79%) 0.3433* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0545 0.0283 0.0000 0.0000 ( 88.21%) 0.9392* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0046 0.0000 0.0000 15. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.1144 -0.0307 -0.8177 -0.0490 0.0000 0.0000 -0.0155 0.0000 0.0000 -0.0425 -0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.1478 -0.0127 0.7696 -0.0095 0.0000 0.0000 -0.0025 0.0000 0.0000 -0.0068 -0.0085 16. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00026) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0319 0.0140 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.13%)p99.99( 99.87%) 24. (0.00001) RY*( 3) H 1 s( 0.03%)p99.99( 99.97%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.0962 -0.0710 0.0000 27. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.5936 0.8048 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.94( 98.48%) 30. (0.00025) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0038 -0.0345 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 32. (0.00001) RY*( 3) H 3 s( 0.16%)p99.99( 99.84%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1096 -0.0478 0.0000 35. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4003 0.9164 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.92( 98.48%) 38. (0.00025) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0279 0.0206 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.10%)p99.99( 99.90%) 40. (0.00001) RY*( 3) H 5 s( 0.06%)p99.99( 99.94%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.0133 0.1188 0.0000 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9938 0.1116 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.95( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0130 0.0299 -0.0324 -0.7198 -0.0239 -0.5305 0.0000 0.0000 0.4224 0.0000 0.0000 0.1305 -0.0479 47. (0.00272) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0001 -0.0001 0.0486 -0.5912 -0.0658 0.8022 0.0000 0.0000 -0.0041 -0.0001 0.0001 0.0128 0.0000 48. (0.00202) RY*( 3) B 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0476 -0.0168 0.0000 -0.5853 0.8093 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.01%)d 0.12( 10.27%) 0.0000 0.0144 0.9311 0.0053 -0.0239 0.1377 -0.0177 0.1015 0.0000 0.0000 0.3047 0.0000 0.0000 0.0945 0.0306 50. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0003 -0.0002 -0.0342 -0.0107 0.0464 0.0147 0.0000 0.0000 0.2949 0.0000 0.0000 -0.9536 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1353 0.9213 0.0062 -0.1090 0.0046 -0.0804 0.0000 0.0000 -0.3229 0.0000 0.0000 -0.1000 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7956 0.0000 -0.4985 -0.3442 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 54. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.82%)d 1.72( 63.18%) 55. (0.00001) RY*(10) B 7 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0132 0.0299 -0.0045 -0.1002 0.0401 0.8886 0.0000 0.0000 -0.0980 0.0000 0.0000 -0.4311 -0.0479 57. (0.00272) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0813 0.9903 -0.0091 0.1116 0.0000 0.0000 0.0130 0.0000 0.0000 -0.0032 0.0000 58. (0.00202) RY*( 3) B 8 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0161 0.0001 0.9935 0.1023 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 -0.0033 0.0191 0.0295 -0.1701 0.0000 0.0001 -0.0709 0.0000 0.0000 -0.3109 0.0306 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0001 0.0000 -0.0573 -0.0180 -0.0064 -0.0021 0.0000 0.0000 0.9733 -0.0001 0.0000 -0.2214 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1350 0.9214 0.0009 -0.0151 -0.0077 0.1345 0.0000 -0.0004 0.0750 0.0000 -0.0001 0.3296 0.0137 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0001 0.0025 0.7955 0.0000 -0.0494 0.6039 0.0001 0.0000 63. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 36.83%)d 1.71( 63.17%) 64. (0.00000) RY*( 9) B 8 s( 26.30%)p 0.57( 14.96%)d 2.23( 58.74%) 65. (0.00001) RY*(10) B 8 s( 0.18%)p 1.43( 0.25%)d99.99( 99.57%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0299 0.0369 0.8195 -0.0162 -0.3575 0.0000 0.0000 -0.3244 0.0000 -0.0001 0.3005 -0.0479 67. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0328 0.3985 -0.0750 0.9134 0.0000 0.0001 0.0093 0.0000 0.0000 0.0098 0.0000 68. (0.00202) RY*( 3) B 9 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0476 0.0158 0.0000 0.4082 0.9115 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0272 -0.1570 -0.0119 0.0685 0.0000 0.0000 -0.2338 0.0000 0.0000 0.2168 0.0306 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 -0.0001 0.0001 -0.0231 -0.0073 -0.0528 -0.0167 0.0000 0.0000 0.6784 0.0000 0.0000 0.7322 0.0001 71. (0.00021) RY*( 6) B 9 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 -0.0071 0.1240 0.0031 -0.0542 0.0000 -0.0002 0.2478 -0.0001 0.0000 -0.2297 0.0135 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.33%)d 0.58( 36.67%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0026 0.7958 0.0000 0.5475 -0.2588 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 75. (0.00001) RY*(10) B 9 s( 0.18%)p 1.23( 0.23%)d99.99( 99.59%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 -0.0004 -0.1073 0.0039 0.9557 0.0000 0.0000 0.0578 0.0000 0.0000 0.2541 -0.0002 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 -0.0001 0.0001 0.0009 0.9890 0.0001 0.1110 0.0000 0.0000 0.0954 0.0000 0.0000 -0.0217 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.13%)p 0.00( 0.12%)d 0.23( 18.75%) 0.0000 -0.0044 0.8799 0.1927 -0.0006 -0.0038 0.0050 0.0340 0.0000 0.0000 -0.0845 0.0000 0.0000 -0.3698 -0.2087 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.07%)d 0.72( 41.93%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.24%)p 0.00( 0.01%)d 0.01( 0.75%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.93%)d 1.39( 58.07%) 84. (0.00001) RY*( 9) N 10 s( 13.67%)p 0.53( 7.31%)d 5.78( 79.03%) 85. (0.00001) RY*(10) N 10 s( 5.32%)p 0.01( 0.04%)d17.78( 94.64%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.49( 6.80%) 0.0000 -0.0249 0.0788 -0.0182 0.0036 0.8813 -0.0016 -0.3850 0.0000 0.0000 0.1912 0.0000 0.0000 -0.1772 -0.0002 87. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 0.0000 0.0004 0.3984 0.0009 0.9120 0.0000 0.0000 0.0665 0.0000 0.0000 0.0717 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8799 0.1928 0.0046 0.0313 -0.0020 -0.0138 0.0000 0.0000 -0.2781 0.0000 0.0000 0.2579 -0.2085 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.15%)d 0.72( 41.85%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.85%)d 1.39( 58.15%) 94. (0.00001) RY*( 9) N 11 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 95. (0.00001) RY*(10) N 11 s( 5.28%)p 0.01( 0.03%)d17.94( 94.69%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 -0.0031 -0.7740 -0.0023 -0.5708 0.0000 0.0000 -0.2490 0.0000 0.0000 -0.0770 -0.0002 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0002 -0.0001 -0.0006 -0.5907 0.0008 0.8010 0.0000 0.0000 -0.0289 0.0000 0.0000 0.0934 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8800 0.1928 -0.0041 -0.0274 -0.0030 -0.0203 0.0000 0.0000 0.3623 0.0000 0.0000 0.1119 -0.2085 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.11%)d 0.72( 41.89%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.89%)d 1.39( 58.11%) 104. (0.00001) RY*( 9) N 12 s( 13.29%)p 0.54( 7.23%)d 5.98( 79.48%) 105. (0.00001) RY*(10) N 12 s( 5.23%)p 0.01( 0.03%)d18.10( 94.73%) 106. (0.00614) BD*( 1) H 1 - B 9 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0176 0.0077 0.0000 ( 54.03%) -0.7351* B 9 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.7238 -0.0247 -0.3161 0.0108 0.0000 0.0000 0.0173 0.0000 0.0000 -0.0160 0.0098 107. (0.01234) BD*( 1) H 2 - N 12 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0238 -0.0175 0.0000 ( 28.08%) -0.5299* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7068 0.0105 0.5213 0.0077 0.0000 0.0000 -0.0116 0.0000 0.0000 -0.0036 0.0119 108. (0.00614) BD*( 1) H 3 - B 8 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0021 -0.0191 0.0000 ( 54.03%) -0.7351* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.0882 0.0030 0.7849 -0.0267 0.0000 0.0000 0.0052 0.0000 0.0000 0.0230 0.0098 109. (0.01234) BD*( 1) H 4 - N 11 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0271 0.0118 0.0000 ( 28.08%) -0.5299* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.8048 0.0120 -0.3515 -0.0052 0.0000 0.0000 -0.0089 0.0000 0.0000 0.0083 -0.0119 110. (0.00614) BD*( 1) H 5 - B 7 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0154 0.0114 0.0000 ( 54.03%) -0.7351* B 7 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.6356 0.0216 -0.4689 0.0160 0.0000 0.0000 -0.0226 0.0000 0.0000 -0.0070 0.0098 111. (0.01234) BD*( 1) H 6 - N 10 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0033 -0.0293 0.0000 ( 28.08%) -0.5299* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 -0.0980 -0.0015 0.8728 0.0130 0.0000 0.0000 -0.0027 0.0000 0.0000 -0.0119 -0.0119 112. (0.01539) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7654 -0.0271 0.3097 0.0510 0.0000 0.0000 -0.0290 0.0000 0.0000 0.0347 -0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7404 -0.0019 -0.2568 0.0158 0.0000 0.0000 -0.0046 0.0000 0.0000 0.0055 -0.0085 113. (0.01539) BD*( 1) B 7 - N 11 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0699 0.0408 -0.8227 -0.0410 0.0000 0.0000 -0.0044 0.0000 0.0000 -0.0450 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0266 0.0145 0.7832 -0.0065 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0072 -0.0085 114. (0.17640) BD*( 2) B 7 - N 11 ( 88.21%) 0.9392* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0028 -0.0613 0.0000 0.0000 ( 11.79%) -0.3433* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0040 0.0023 0.0000 0.0000 115. (0.01539) BD*( 1) B 8 - N 11 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.6509 0.0578 0.5079 -0.0020 0.0000 0.0000 0.0445 0.0000 0.0000 0.0078 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.5927 0.0146 -0.5127 -0.0063 0.0000 0.0000 0.0071 0.0000 0.0000 0.0012 -0.0085 116. (0.01539) BD*( 1) B 8 - N 12 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7474 -0.0559 0.3508 -0.0148 -0.0001 0.0000 -0.0368 0.0000 0.0000 0.0263 -0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6916 -0.0129 -0.3685 -0.0094 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0042 -0.0085 117. (0.17642) BD*( 2) B 8 - N 12 ( 88.21%) 0.9392* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9976 -0.0315 0.0000 -0.0517 0.0331 0.0000 0.0000 ( 11.79%) -0.3433* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0040 0.0023 0.0000 0.0000 118. (0.01539) BD*( 1) B 9 - N 10 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.6776 -0.0151 -0.4718 -0.0558 0.0000 0.0000 -0.0412 0.0000 0.0000 -0.0187 0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6649 0.0017 0.4147 -0.0158 0.0000 0.0000 -0.0065 0.0000 0.0000 -0.0030 0.0085 119. (0.17641) BD*( 2) B 9 - N 10 ( 88.21%) 0.9392* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0545 0.0283 0.0000 0.0000 ( 11.79%) -0.3433* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0046 0.0000 0.0000 120. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.1144 -0.0307 -0.8177 -0.0490 0.0000 0.0000 -0.0155 0.0000 0.0000 -0.0425 -0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.1478 -0.0127 0.7696 -0.0095 0.0000 0.0000 -0.0025 0.0000 0.0000 -0.0068 -0.0085 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 ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 157.9 90.0 155.5 2.3 90.0 341.9 4.1 8. BD ( 1) B 7 - N 11 90.0 275.0 90.0 277.3 2.3 90.0 90.9 4.1 9. BD ( 2) B 7 - N 11 90.0 275.0 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 8 - N 11 90.0 37.8 90.0 35.5 2.3 90.0 221.9 4.1 11. BD ( 1) B 8 - N 12 90.0 155.0 90.0 157.3 2.3 90.0 330.9 4.1 12. BD ( 2) B 8 - N 12 90.0 155.0 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) B 9 - N 10 90.0 35.0 90.0 37.3 2.3 90.0 210.9 4.1 14. BD ( 2) B 9 - N 10 90.0 35.0 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) B 9 - N 12 90.0 277.8 90.0 275.5 2.3 90.0 101.9 4.1 114. BD*( 2) B 7 - N 11 90.0 275.0 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 8 - N 12 90.0 155.0 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) B 9 - N 10 90.0 35.0 0.0 0.0 90.0 0.0 0.0 90.0 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) H 1 - B 9 / 76. RY*( 1) N 10 0.70 1.88 0.032 1. BD ( 1) H 1 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 1. BD ( 1) H 1 - B 9 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 1. BD ( 1) H 1 - B 9 /116. BD*( 1) B 8 - N 12 3.38 0.91 0.050 2. BD ( 1) H 2 - N 12 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 /115. BD*( 1) B 8 - N 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /116. BD*( 1) B 8 - N 12 1.12 1.12 0.032 2. BD ( 1) H 2 - N 12 /118. BD*( 1) B 9 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /120. BD*( 1) B 9 - N 12 1.12 1.12 0.032 3. BD ( 1) H 3 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 / 96. RY*( 1) N 12 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 /113. BD*( 1) B 7 - N 11 3.38 0.91 0.050 3. BD ( 1) H 3 - B 8 /120. BD*( 1) B 9 - N 12 3.38 0.91 0.050 4. BD ( 1) H 4 - N 11 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 4. BD ( 1) H 4 - N 11 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 4. BD ( 1) H 4 - N 11 /113. BD*( 1) B 7 - N 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 11 /115. BD*( 1) B 8 - N 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 11 /116. BD*( 1) B 8 - N 12 1.83 1.12 0.040 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 / 86. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 /115. BD*( 1) B 8 - N 11 3.38 0.91 0.050 5. BD ( 1) H 5 - B 7 /118. BD*( 1) B 9 - N 10 3.38 0.91 0.050 6. BD ( 1) H 6 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 / 66. RY*( 1) B 9 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /113. BD*( 1) B 7 - N 11 1.83 1.12 0.040 6. BD ( 1) H 6 - N 10 /118. BD*( 1) B 9 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /120. BD*( 1) B 9 - N 12 1.83 1.12 0.040 7. BD ( 1) B 7 - N 10 / 67. RY*( 2) B 9 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 10 1.64 1.18 0.039 7. BD ( 1) B 7 - N 10 /118. BD*( 1) B 9 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /120. BD*( 1) B 9 - N 12 0.63 1.19 0.025 8. BD ( 1) B 7 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 8. BD ( 1) B 7 - N 11 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 8. BD ( 1) B 7 - N 11 /109. BD*( 1) H 4 - N 11 1.65 1.18 0.039 8. BD ( 1) B 7 - N 11 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 8. BD ( 1) B 7 - N 11 /115. BD*( 1) B 8 - N 11 5.00 1.19 0.069 8. BD ( 1) B 7 - N 11 /116. BD*( 1) B 8 - N 12 0.63 1.19 0.025 9. BD ( 2) B 7 - N 11 / 35. RY*( 2) H 4 0.74 2.54 0.040 9. BD ( 2) B 7 - N 11 / 58. RY*( 3) B 8 0.95 1.85 0.039 9. BD ( 2) B 7 - N 11 / 62. RY*( 7) B 8 1.18 1.08 0.033 9. BD ( 2) B 7 - N 11 /114. BD*( 2) B 7 - N 11 0.72 0.33 0.014 9. BD ( 2) B 7 - N 11 /117. BD*( 2) B 8 - N 12 37.57 0.33 0.100 10. BD ( 1) B 8 - N 11 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 10. BD ( 1) B 8 - N 11 /109. BD*( 1) H 4 - N 11 1.64 1.18 0.039 10. BD ( 1) B 8 - N 11 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 11 /112. BD*( 1) B 7 - N 10 0.64 1.19 0.025 10. BD ( 1) B 8 - N 11 /113. BD*( 1) B 7 - N 11 5.00 1.19 0.069 11. BD ( 1) B 8 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 11. BD ( 1) B 8 - N 12 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 11. BD ( 1) B 8 - N 12 /107. BD*( 1) H 2 - N 12 1.64 1.18 0.039 11. BD ( 1) B 8 - N 12 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 11. BD ( 1) B 8 - N 12 /118. BD*( 1) B 9 - N 10 0.63 1.19 0.025 11. BD ( 1) B 8 - N 12 /120. BD*( 1) B 9 - N 12 5.00 1.19 0.069 12. BD ( 2) B 8 - N 12 / 27. RY*( 2) H 2 0.74 2.54 0.040 12. BD ( 2) B 8 - N 12 / 68. RY*( 3) B 9 0.95 1.85 0.039 12. BD ( 2) B 8 - N 12 / 72. RY*( 7) B 9 1.18 1.08 0.033 12. BD ( 2) B 8 - N 12 /117. BD*( 2) B 8 - N 12 0.72 0.33 0.014 12. BD ( 2) B 8 - N 12 /119. BD*( 2) B 9 - N 10 37.57 0.33 0.100 13. BD ( 1) B 9 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 13. BD ( 1) B 9 - N 10 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 10 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 10 /111. BD*( 1) H 6 - N 10 1.65 1.18 0.039 13. BD ( 1) B 9 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 13. BD ( 1) B 9 - N 10 /113. BD*( 1) B 7 - N 11 0.63 1.19 0.025 14. BD ( 2) B 9 - N 10 / 43. RY*( 2) H 6 0.74 2.54 0.040 14. BD ( 2) B 9 - N 10 / 48. RY*( 3) B 7 0.95 1.85 0.039 14. BD ( 2) B 9 - N 10 / 52. RY*( 7) B 7 1.18 1.08 0.033 14. BD ( 2) B 9 - N 10 /114. BD*( 2) B 7 - N 11 37.56 0.33 0.100 14. BD ( 2) B 9 - N 10 /119. BD*( 2) B 9 - N 10 0.72 0.33 0.014 15. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 15. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 12 1.65 1.18 0.039 15. BD ( 1) B 9 - N 12 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 15. BD ( 1) B 9 - N 12 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 15. BD ( 1) B 9 - N 12 /115. BD*( 1) B 8 - N 11 0.63 1.19 0.025 15. BD ( 1) B 9 - N 12 /116. BD*( 1) B 8 - N 12 5.00 1.19 0.069 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 11 0.95 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 11 2.03 7.16 0.108 16. CR ( 1) B 7 /118. BD*( 1) B 9 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 17. CR ( 1) B 8 /109. BD*( 1) H 4 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /113. BD*( 1) B 7 - N 11 2.03 7.16 0.108 17. CR ( 1) B 8 /120. BD*( 1) B 9 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 18. CR ( 1) B 9 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 18. CR ( 1) B 9 /116. BD*( 1) B 8 - N 12 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 67. RY*( 2) B 9 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /118. BD*( 1) B 9 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 47. RY*( 2) B 7 1.82 14.56 0.145 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.82 14.56 0.145 20. CR ( 1) N 11 /113. BD*( 1) B 7 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /115. BD*( 1) B 8 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 57. RY*( 2) B 8 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /116. BD*( 1) B 8 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /120. BD*( 1) B 9 - N 12 0.75 14.64 0.094 114. BD*( 2) B 7 - N 11 / 48. RY*( 3) B 7 0.52 1.51 0.084 114. BD*( 2) B 7 - N 11 / 52. RY*( 7) B 7 1.60 0.75 0.104 117. BD*( 2) B 8 - N 12 / 58. RY*( 3) B 8 0.52 1.51 0.084 117. BD*( 2) B 8 - N 12 / 62. RY*( 7) B 8 1.60 0.75 0.104 119. BD*( 2) B 9 - N 10 / 68. RY*( 3) B 9 0.52 1.51 0.084 119. BD*( 2) B 9 - N 10 / 72. RY*( 7) B 9 1.61 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - B 9 1.98670 -0.40394 112(v),116(v),76(v),96(v) 2. BD ( 1) H 2 - N 12 1.98495 -0.61482 115(v),118(v),116(g),120(g) 56(v),66(v) 3. BD ( 1) H 3 - B 8 1.98670 -0.40392 120(v),113(v),86(v),96(v) 4. BD ( 1) H 4 - N 11 1.98495 -0.61483 116(v),112(v),113(g),115(g) 46(v),56(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40394 115(v),118(v),86(v),76(v) 6. BD ( 1) H 6 - N 10 1.98495 -0.61480 120(v),113(v),118(g),112(g) 46(v),66(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68868 118(g),109(v),111(g),106(v) 67(v),120(v) 8. BD ( 1) B 7 - N 11 1.98438 -0.68871 115(g),111(v),109(g),108(v) 57(v),116(v) 9. BD ( 2) B 7 - N 11 1.82090 -0.27139 117(v),62(v),58(v),35(v) 114(g) 10. BD ( 1) B 8 - N 11 1.98438 -0.68869 113(g),107(v),109(g),110(v) 47(v),112(v) 11. BD ( 1) B 8 - N 12 1.98438 -0.68871 120(g),109(v),107(g),106(v) 67(v),118(v) 12. BD ( 2) B 8 - N 12 1.82091 -0.27139 119(v),72(v),68(v),27(v) 117(g) 13. BD ( 1) B 9 - N 10 1.98438 -0.68873 112(g),107(v),111(g),110(v) 47(v),113(v) 14. BD ( 2) B 9 - N 10 1.82093 -0.27140 114(v),52(v),48(v),43(v) 119(g) 15. BD ( 1) B 9 - N 12 1.98438 -0.68871 116(g),111(v),107(g),108(v) 57(v),115(v) 16. CR ( 1) B 7 1.99917 -6.65247 115(v),118(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65246 120(v),113(v),107(v),109(v) 18. CR ( 1) B 9 1.99917 -6.65245 112(v),116(v),107(v),111(v) 19. CR ( 1) N 10 1.99943 -14.13097 67(v),47(v),118(g),112(g) 20. CR ( 1) N 11 1.99943 -14.13096 47(v),57(v),113(g),115(g) 21. CR ( 1) N 12 1.99943 -14.13097 67(v),57(v),120(g),116(g) 22. RY*( 1) H 1 0.00026 0.73512 23. RY*( 2) H 1 0.00001 2.87274 24. RY*( 3) H 1 0.00001 2.48967 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69908 27. RY*( 2) H 2 0.00039 2.26811 28. RY*( 3) H 2 0.00035 2.51064 29. RY*( 4) H 2 0.00001 3.01244 30. RY*( 1) H 3 0.00025 0.73513 31. RY*( 2) H 3 0.00001 2.40652 32. RY*( 3) H 3 0.00001 2.95591 33. RY*( 4) H 3 0.00001 2.22600 34. RY*( 1) H 4 0.00102 0.69909 35. RY*( 2) H 4 0.00039 2.26812 36. RY*( 3) H 4 0.00035 2.51063 37. RY*( 4) H 4 0.00001 3.01244 38. RY*( 1) H 5 0.00025 0.73513 39. RY*( 2) H 5 0.00001 2.76446 40. RY*( 3) H 5 0.00001 2.59793 41. RY*( 4) H 5 0.00001 2.22598 42. RY*( 1) H 6 0.00102 0.69910 43. RY*( 2) H 6 0.00039 2.26811 44. RY*( 3) H 6 0.00035 2.51068 45. RY*( 4) H 6 0.00001 3.01245 46. RY*( 1) B 7 0.00332 0.91844 47. RY*( 2) B 7 0.00272 0.42621 48. RY*( 3) B 7 0.00202 1.57566 49. RY*( 4) B 7 0.00072 0.92314 50. RY*( 5) B 7 0.00042 2.00894 51. RY*( 6) B 7 0.00021 2.77992 52. RY*( 7) B 7 0.00012 0.80995 53. RY*( 8) B 7 0.00000 2.16681 54. RY*( 9) B 7 0.00000 1.14472 55. RY*( 10) B 7 0.00001 1.89131 56. RY*( 1) B 8 0.00332 0.91836 57. RY*( 2) B 8 0.00272 0.42622 58. RY*( 3) B 8 0.00202 1.57574 59. RY*( 4) B 8 0.00072 0.92283 60. RY*( 5) B 8 0.00042 2.00896 61. RY*( 6) B 8 0.00021 2.78033 62. RY*( 7) B 8 0.00012 0.81004 63. RY*( 8) B 8 0.00000 1.14454 64. RY*( 9) B 8 0.00000 2.16876 65. RY*( 10) B 8 0.00001 1.88929 66. RY*( 1) B 9 0.00332 0.91848 67. RY*( 2) B 9 0.00272 0.42621 68. RY*( 3) B 9 0.00202 1.57573 69. RY*( 4) B 9 0.00072 0.92292 70. RY*( 5) B 9 0.00042 2.00899 71. RY*( 6) B 9 0.00021 2.78025 72. RY*( 7) B 9 0.00012 0.80967 73. RY*( 8) B 9 0.00000 2.16665 74. RY*( 9) B 9 0.00000 1.14499 75. RY*( 10) B 9 0.00001 1.89118 76. RY*( 1) N 10 0.00156 1.47211 77. RY*( 2) N 10 0.00095 1.19042 78. RY*( 3) N 10 0.00010 2.12662 79. RY*( 4) N 10 0.00009 1.25306 80. RY*( 5) N 10 0.00004 1.98328 81. RY*( 6) N 10 0.00003 2.50492 82. RY*( 7) N 10 0.00002 3.50418 83. RY*( 8) N 10 0.00000 1.51090 84. RY*( 9) N 10 0.00001 2.42951 85. RY*( 10) N 10 0.00001 2.22083 86. RY*( 1) N 11 0.00156 1.47219 87. RY*( 2) N 11 0.00095 1.19034 88. RY*( 3) N 11 0.00010 2.12650 89. RY*( 4) N 11 0.00009 1.25224 90. RY*( 5) N 11 0.00004 1.98325 91. RY*( 6) N 11 0.00003 2.50500 92. RY*( 7) N 11 0.00002 3.44058 93. RY*( 8) N 11 0.00000 1.51176 94. RY*( 9) N 11 0.00001 2.49228 95. RY*( 10) N 11 0.00001 2.22173 96. RY*( 1) N 12 0.00156 1.47220 97. RY*( 2) N 12 0.00095 1.19036 98. RY*( 3) N 12 0.00010 2.12687 99. RY*( 4) N 12 0.00009 1.25270 100. RY*( 5) N 12 0.00004 1.98327 101. RY*( 6) N 12 0.00003 2.50499 102. RY*( 7) N 12 0.00002 3.44331 103. RY*( 8) N 12 0.00000 1.51128 104. RY*( 9) N 12 0.00001 2.48825 105. RY*( 10) N 12 0.00001 2.22274 106. BD*( 1) H 1 - B 9 0.00614 0.50975 107. BD*( 1) H 2 - N 12 0.01234 0.49141 108. BD*( 1) H 3 - B 8 0.00614 0.50975 109. BD*( 1) H 4 - N 11 0.01234 0.49143 110. BD*( 1) H 5 - B 7 0.00614 0.50973 111. BD*( 1) H 6 - N 10 0.01234 0.49142 112. BD*( 1) B 7 - N 10 0.01539 0.50516 113. BD*( 1) B 7 - N 11 0.01539 0.50523 114. BD*( 2) B 7 - N 11 0.17640 0.06323 119(v),117(v),52(g),48(g) 115. BD*( 1) B 8 - N 11 0.01539 0.50519 116. BD*( 1) B 8 - N 12 0.01539 0.50520 117. BD*( 2) B 8 - N 12 0.17642 0.06322 119(v),114(v),62(g),58(g) 118. BD*( 1) B 9 - N 10 0.01539 0.50525 119. BD*( 2) B 9 - N 10 0.17641 0.06322 114(v),117(v),72(g),68(g) 120. BD*( 1) B 9 - N 12 0.01539 0.50522 ------------------------------- Total Lewis 41.27976 ( 98.2851%) Valence non-Lewis 0.67699 ( 1.6119%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-115|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|JN1316|03 -May-2018|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity||Borazine opt freq||0,1|H,-3.073249708,-0.479643589,0.0005639263|H ,-0.5406700775,-0.2834562428,0.0012376728|H,0.8956149825,1.8116066556, 0.0004355625|H,-0.5403899972,3.90679836,-0.0014369226|H,-3.0730839015, 4.1032136258,-0.0024325023|H,-4.1692921057,1.8118336359,-0.0012408313| B,-2.475567212,3.0683986045,-0.0015477386|B,-0.2993158953,1.8116665723 ,-0.0000223431|B,-2.4757185444,0.5551541356,0.0000743121|N,-3.15956325 75,1.8117708442,-0.0009176536|N,-1.0453710152,3.0324237923,-0.00107370 93|N,-1.0455111083,0.5910105255,0.0004492271||Version=EM64W-G09RevD.01 |State=1-A|HF=-242.6845874|RMSD=2.939e-009|RMSF=6.610e-005|Dipole=-0.0 000422,0.0000719,0.0000547|Quadrupole=0.8859954,0.8873727,-1.7733681,- 0.0000937,0.0009396,-0.001753|PG=C01 [X(B3H6N3)]||@ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 4 minutes 46.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 18:58:24 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jn1316\2ndyearlab\JN_Borazine_opf.chk" ----------------- Borazine opt freq ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-3.073249708,-0.479643589,0.0005639263 H,0,-0.5406700775,-0.2834562428,0.0012376728 H,0,0.8956149825,1.8116066556,0.0004355625 H,0,-0.5403899972,3.90679836,-0.0014369226 H,0,-3.0730839015,4.1032136258,-0.0024325023 H,0,-4.1692921057,1.8118336359,-0.0012408313 B,0,-2.475567212,3.0683986045,-0.0015477386 B,0,-0.2993158953,1.8116665723,-0.0000223431 B,0,-2.4757185444,0.5551541356,0.0000743121 N,0,-3.1595632575,1.8117708442,-0.0009176536 N,0,-1.0453710152,3.0324237923,-0.0010737093 N,0,-1.0455111083,0.5910105255,0.0004492271 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.1949 calculate D2E/DX2 analytically ! ! R2 R(2,12) 1.0097 calculate D2E/DX2 analytically ! ! R3 R(3,8) 1.1949 calculate D2E/DX2 analytically ! ! R4 R(4,11) 1.0097 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.1949 calculate D2E/DX2 analytically ! ! R6 R(6,10) 1.0097 calculate D2E/DX2 analytically ! ! R7 R(7,10) 1.4307 calculate D2E/DX2 analytically ! ! R8 R(7,11) 1.4306 calculate D2E/DX2 analytically ! ! R9 R(8,11) 1.4307 calculate D2E/DX2 analytically ! ! R10 R(8,12) 1.4307 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4306 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4307 calculate D2E/DX2 analytically ! ! A1 A(5,7,10) 121.4373 calculate D2E/DX2 analytically ! ! A2 A(5,7,11) 121.4436 calculate D2E/DX2 analytically ! ! A3 A(10,7,11) 117.119 calculate D2E/DX2 analytically ! ! A4 A(3,8,11) 121.4337 calculate D2E/DX2 analytically ! ! A5 A(3,8,12) 121.4348 calculate D2E/DX2 analytically ! ! A6 A(11,8,12) 117.1315 calculate D2E/DX2 analytically ! ! A7 A(1,9,10) 121.4414 calculate D2E/DX2 analytically ! ! A8 A(1,9,12) 121.4399 calculate D2E/DX2 analytically ! ! A9 A(10,9,12) 117.1187 calculate D2E/DX2 analytically ! ! A10 A(6,10,7) 118.5564 calculate D2E/DX2 analytically ! ! A11 A(6,10,9) 118.5584 calculate D2E/DX2 analytically ! ! A12 A(7,10,9) 122.8853 calculate D2E/DX2 analytically ! ! A13 A(4,11,7) 118.567 calculate D2E/DX2 analytically ! ! A14 A(4,11,8) 118.5613 calculate D2E/DX2 analytically ! ! A15 A(7,11,8) 122.8717 calculate D2E/DX2 analytically ! ! A16 A(2,12,8) 118.5639 calculate D2E/DX2 analytically ! ! A17 A(2,12,9) 118.5623 calculate D2E/DX2 analytically ! ! A18 A(8,12,9) 122.8739 calculate D2E/DX2 analytically ! ! D1 D(5,7,10,6) 0.0003 calculate D2E/DX2 analytically ! ! D2 D(5,7,10,9) 179.9967 calculate D2E/DX2 analytically ! ! D3 D(11,7,10,6) -179.9996 calculate D2E/DX2 analytically ! ! D4 D(11,7,10,9) -0.0033 calculate D2E/DX2 analytically ! ! D5 D(5,7,11,4) 0.0043 calculate D2E/DX2 analytically ! ! D6 D(5,7,11,8) -179.9997 calculate D2E/DX2 analytically ! ! D7 D(10,7,11,4) -179.9957 calculate D2E/DX2 analytically ! ! D8 D(10,7,11,8) 0.0002 calculate D2E/DX2 analytically ! ! D9 D(3,8,11,4) 0.0005 calculate D2E/DX2 analytically ! ! D10 D(3,8,11,7) -179.9954 calculate D2E/DX2 analytically ! ! D11 D(12,8,11,4) -179.9991 calculate D2E/DX2 analytically ! ! D12 D(12,8,11,7) 0.005 calculate D2E/DX2 analytically ! ! D13 D(3,8,12,2) 0.0034 calculate D2E/DX2 analytically ! ! D14 D(3,8,12,9) 179.9928 calculate D2E/DX2 analytically ! ! D15 D(11,8,12,2) -179.997 calculate D2E/DX2 analytically ! ! D16 D(11,8,12,9) -0.0076 calculate D2E/DX2 analytically ! ! D17 D(1,9,10,6) -0.0025 calculate D2E/DX2 analytically ! ! D18 D(1,9,10,7) -179.9989 calculate D2E/DX2 analytically ! ! D19 D(12,9,10,6) 179.9973 calculate D2E/DX2 analytically ! ! D20 D(12,9,10,7) 0.0009 calculate D2E/DX2 analytically ! ! D21 D(1,9,12,2) -0.0061 calculate D2E/DX2 analytically ! ! D22 D(1,9,12,8) -179.9955 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,2) 179.9942 calculate D2E/DX2 analytically ! ! D24 D(10,9,12,8) 0.0048 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.073250 -0.479644 0.000564 2 1 0 -0.540670 -0.283456 0.001238 3 1 0 0.895615 1.811607 0.000436 4 1 0 -0.540390 3.906798 -0.001437 5 1 0 -3.073084 4.103214 -0.002433 6 1 0 -4.169292 1.811834 -0.001241 7 5 0 -2.475567 3.068399 -0.001548 8 5 0 -0.299316 1.811667 -0.000022 9 5 0 -2.475719 0.555154 0.000074 10 7 0 -3.159563 1.811771 -0.000918 11 7 0 -1.045371 3.032424 -0.001074 12 7 0 -1.045511 0.591011 0.000449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540167 0.000000 3 H 4.582763 2.540119 0.000000 4 H 5.065200 4.190255 2.540067 0.000000 5 H 4.582858 5.065176 4.582798 2.540299 0.000000 6 H 2.540114 4.190125 5.064907 4.190204 2.540098 7 B 3.598032 3.870241 3.597833 2.108987 1.194935 8 B 3.597890 2.108979 1.194931 2.108956 3.597914 9 B 1.194927 2.108953 3.597855 3.870274 3.597996 10 N 2.293040 3.353891 4.055178 3.353984 2.293075 11 N 4.055479 3.354070 2.292994 1.009721 2.293079 12 N 2.293038 1.009731 2.292995 3.354042 4.055445 6 7 8 9 10 6 H 0.000000 7 B 2.108948 0.000000 8 B 3.869976 2.513055 0.000000 9 B 2.108895 2.513245 2.513076 0.000000 10 N 1.009729 1.430722 2.860248 1.430640 0.000000 11 N 3.353912 1.430649 1.430681 2.860552 2.441271 12 N 3.353866 2.860510 1.430667 1.430657 2.441203 11 12 11 N 0.000000 12 N 2.441414 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.424817 1.058875 0.000021 2 1 0 -1.946993 -1.435946 0.000025 3 1 0 0.295380 -2.629246 0.000109 4 1 0 2.217075 -0.968213 0.000023 5 1 0 2.129385 1.570571 -0.000053 6 1 0 -0.270094 2.403996 0.000021 7 5 0 1.167781 0.861214 -0.000015 8 5 0 0.161978 -1.441785 0.000026 9 5 0 -1.329756 0.580659 0.000004 10 7 0 -0.157380 1.400577 0.000028 11 7 0 1.291770 -0.564051 -0.000013 12 7 0 -1.134383 -0.836595 -0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688820 5.2680007 2.6342207 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7435855859 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jn1316\2ndyearlab\JN_Borazine_opf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27364940. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -242.684587394 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27303613. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 3.42D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 3.05D+00 4.77D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.29D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.86D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 4.46D-05. 26 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.28D-11 1.39D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.23D-14 3.87D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 209 with 39 vectors. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88852 -0.83513 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43401 -0.43399 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36129 -0.31996 -0.31993 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16903 0.19643 0.19644 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28705 0.34560 0.34564 Alpha virt. eigenvalues -- 0.42107 0.45497 0.45498 0.47911 0.47914 Alpha virt. eigenvalues -- 0.50085 0.55302 0.55305 0.63676 0.67010 Alpha virt. eigenvalues -- 0.76387 0.76397 0.79017 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83803 0.87429 0.88028 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88912 1.02090 1.07218 1.07221 1.09347 Alpha virt. eigenvalues -- 1.11082 1.12903 1.20956 1.20960 1.24710 Alpha virt. eigenvalues -- 1.24713 1.30853 1.30856 1.31030 1.42167 Alpha virt. eigenvalues -- 1.42175 1.49852 1.66269 1.74471 1.74473 Alpha virt. eigenvalues -- 1.80263 1.80269 1.84793 1.84798 1.91398 Alpha virt. eigenvalues -- 1.93276 1.93280 1.98903 2.14869 2.14874 Alpha virt. eigenvalues -- 2.29922 2.32516 2.33072 2.33072 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35658 2.37692 2.37694 2.44113 Alpha virt. eigenvalues -- 2.47245 2.49613 2.49619 2.59836 2.59838 Alpha virt. eigenvalues -- 2.71119 2.71121 2.73527 2.90052 2.90055 Alpha virt. eigenvalues -- 2.90130 3.11329 3.14821 3.14823 3.15239 Alpha virt. eigenvalues -- 3.44217 3.44221 3.56572 3.62911 3.62913 Alpha virt. eigenvalues -- 4.02028 4.16614 4.16622 4.31300 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 1 1 H 1S 0.00000 0.00001 0.00001 -0.00033 -0.00028 2 2S 0.00001 0.00004 0.00004 0.00362 0.00181 3 3PX 0.00000 -0.00002 -0.00001 -0.00005 -0.00004 4 3PY 0.00001 0.00001 0.00000 0.00006 -0.00007 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00017 0.00013 0.00006 -0.00021 -0.00008 7 2S -0.00032 -0.00028 -0.00016 -0.00002 0.00048 8 3PX -0.00007 -0.00004 0.00000 0.00009 0.00038 9 3PY -0.00005 -0.00003 0.00000 0.00002 -0.00002 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.00000 0.00001 -0.00040 -0.00072 12 2S 0.00001 0.00003 0.00005 0.00357 0.00154 13 3PX 0.00001 0.00001 0.00000 0.00005 -0.00006 14 3PY -0.00001 0.00000 -0.00002 -0.00004 0.00011 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.00005 0.00022 -0.00018 -0.00010 17 2S 0.00000 0.00004 -0.00045 0.00037 0.00010 18 3PX 0.00000 -0.00005 0.00008 -0.00017 -0.00029 19 3PY 0.00001 0.00002 -0.00004 0.00032 -0.00042 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00001 0.00001 -0.00083 0.00020 22 2S 0.00000 0.00003 0.00005 0.00332 0.00210 23 3PX -0.00001 0.00001 0.00001 -0.00005 0.00013 24 3PY 0.00000 0.00000 0.00002 -0.00005 0.00005 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00012 0.00018 0.00006 -0.00019 -0.00012 27 2S 0.00022 -0.00036 -0.00017 0.00031 -0.00024 28 3PX 0.00001 0.00000 0.00000 0.00029 -0.00027 29 3PY -0.00007 0.00007 0.00000 -0.00022 0.00004 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00001 0.00001 0.90785 -0.38596 32 2S -0.00009 0.00010 0.00021 0.05180 -0.02192 33 2PX 0.00022 -0.00032 -0.00008 -0.00167 0.00027 34 2PY -0.00008 0.00021 -0.00037 -0.00122 0.00025 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00038 -0.00020 -0.00058 -0.00896 0.00566 37 3PX -0.00019 0.00017 -0.00002 -0.00270 -0.00413 38 3PY 0.00004 -0.00021 0.00022 -0.00191 -0.00255 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00015 0.00020 0.00003 -0.00782 0.00371 41 4YY -0.00002 -0.00006 0.00029 -0.00775 0.00377 42 4ZZ 0.00004 -0.00002 -0.00006 -0.00934 0.00401 43 4XY 0.00008 -0.00009 -0.00007 -0.00003 0.00053 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 8 B 1S 0.00000 0.00000 0.00001 0.32922 0.87264 47 2S 0.00012 0.00007 0.00021 0.01886 0.04974 48 2PX -0.00030 -0.00030 0.00023 -0.00017 -0.00014 49 2PY 0.00013 0.00006 0.00031 0.00109 0.00174 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00044 -0.00008 -0.00057 -0.00200 -0.00948 52 3PX 0.00023 0.00022 -0.00018 -0.00105 0.00041 53 3PY -0.00011 0.00006 -0.00013 0.00533 0.00029 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00019 0.00009 0.00023 -0.00284 -0.00743 56 4YY 0.00002 -0.00001 0.00009 -0.00223 -0.00795 57 4ZZ -0.00004 -0.00001 -0.00006 -0.00336 -0.00900 58 4XY -0.00012 -0.00013 0.00014 0.00014 -0.00014 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 9 B 1S 0.00000 0.00001 0.00001 0.23065 0.27412 62 2S 0.00003 0.00022 0.00010 0.01324 0.01566 63 2PX -0.00015 0.00031 0.00012 0.00084 0.00072 64 2PY -0.00046 -0.00006 -0.00005 -0.00041 -0.00021 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00010 -0.00070 -0.00013 -0.00082 -0.00228 67 3PX 0.00012 -0.00018 0.00003 0.00513 0.00256 68 3PY 0.00034 0.00002 -0.00002 -0.00266 -0.00020 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00013 0.00013 0.00004 -0.00131 -0.00245 71 4YY 0.00018 0.00024 0.00008 -0.00197 -0.00206 72 4ZZ -0.00001 -0.00007 -0.00002 -0.00234 -0.00281 73 4XY -0.00014 0.00011 0.00003 -0.00015 -0.00034 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.59657 0.76531 0.20891 -0.00012 0.00018 77 2S -0.02090 0.02687 0.00739 0.00080 0.00054 78 2PX 0.00003 -0.00004 -0.00001 0.00017 -0.00012 79 2PY -0.00028 0.00034 0.00008 -0.00033 -0.00008 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00272 0.00339 0.00084 -0.00708 -0.00469 82 3PX 0.00000 0.00002 -0.00003 -0.00201 0.00131 83 3PY 0.00010 0.00001 0.00011 0.00416 0.00174 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00519 -0.00667 -0.00184 0.00034 0.00033 86 4YY 0.00500 -0.00649 -0.00183 -0.00007 0.00042 87 4ZZ 0.00510 -0.00651 -0.00175 0.00057 0.00026 88 4XY 0.00001 -0.00004 0.00002 -0.00012 0.00016 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.03094 -0.28362 0.95070 -0.00015 -0.00002 92 2S -0.00108 -0.00988 0.03339 0.00078 0.00043 93 2PX -0.00001 -0.00013 0.00039 -0.00029 -0.00025 94 2PY 0.00001 0.00006 -0.00017 0.00025 -0.00015 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00015 -0.00137 0.00420 -0.00693 -0.00382 97 3PX 0.00003 0.00014 0.00001 0.00356 0.00312 98 3PY 0.00001 -0.00006 -0.00001 -0.00298 0.00174 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00023 0.00235 -0.00810 -0.00013 0.00026 101 4YY 0.00028 0.00243 -0.00826 0.00031 -0.00003 102 4ZZ 0.00027 0.00245 -0.00809 0.00058 0.00029 103 4XY -0.00001 0.00006 -0.00010 0.00006 0.00028 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.79270 0.56489 0.19433 0.00008 -0.00026 107 2S 0.02779 0.01985 0.00688 0.00091 0.00031 108 2PX -0.00030 -0.00020 -0.00006 0.00022 0.00028 109 2PY -0.00022 -0.00015 -0.00004 0.00014 0.00007 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00358 0.00248 0.00077 -0.00792 -0.00286 112 3PX 0.00007 -0.00002 -0.00010 -0.00319 -0.00305 113 3PY 0.00006 -0.00004 -0.00006 -0.00207 -0.00057 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00676 -0.00483 -0.00172 0.00038 -0.00010 116 4YY -0.00681 -0.00491 -0.00170 0.00039 -0.00025 117 4ZZ -0.00677 -0.00480 -0.00163 0.00054 0.00033 118 4XY 0.00013 0.00006 0.00001 -0.00011 -0.00023 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.74679 -0.88852 -0.83513 -0.83512 -0.55132 1 1 H 1S -0.00073 0.01313 -0.01281 0.00476 0.01442 2 2S 0.00079 -0.00100 0.00188 -0.00070 0.00445 3 3PX 0.00015 0.00165 -0.00159 0.00131 0.00201 4 3PY -0.00005 -0.00072 0.00134 0.00116 -0.00088 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00005 0.07131 -0.10397 -0.08606 0.15888 7 2S 0.00022 0.00672 -0.02164 -0.01792 0.08545 8 3PX -0.00018 0.00760 -0.01066 -0.00885 0.00671 9 3PY 0.00049 0.00560 -0.00789 -0.00650 0.00495 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00020 0.01313 0.00228 -0.01348 0.01441 12 2S 0.00135 -0.00100 -0.00034 0.00198 0.00446 13 3PX -0.00006 -0.00020 0.00162 0.00052 -0.00024 14 3PY -0.00011 0.00179 0.00054 -0.00205 0.00218 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00009 0.07131 0.12652 -0.04702 0.15888 17 2S -0.00037 0.00672 0.02634 -0.00979 0.08546 18 3PX 0.00018 -0.00865 -0.01479 0.00551 -0.00765 19 3PY 0.00002 0.00378 0.00647 -0.00237 0.00334 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00003 0.01312 0.01053 0.00872 0.01442 22 2S 0.00125 -0.00102 -0.00157 -0.00128 0.00449 23 3PX 0.00000 -0.00145 -0.00067 -0.00187 -0.00177 24 3PY 0.00010 -0.00107 -0.00184 0.00025 -0.00130 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00005 0.07132 -0.02254 0.13308 0.15886 27 2S 0.00035 0.00672 -0.00469 0.02771 0.08544 28 3PX -0.00038 0.00105 -0.00029 0.00190 0.00093 29 3PY -0.00026 -0.00938 0.00286 -0.01687 -0.00829 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.11177 -0.06918 -0.04141 -0.03427 0.03779 32 2S -0.00633 0.09786 0.06223 0.05148 -0.06508 33 2PX 0.00007 -0.05333 0.02443 -0.08307 0.09003 34 2PY -0.00007 -0.03934 -0.08820 0.06706 0.06643 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00197 0.01726 0.00091 0.00077 -0.04671 37 3PX -0.00154 0.01065 0.00776 0.01496 0.02155 38 3PY -0.00219 0.00786 0.01453 0.00040 0.01590 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00155 0.00715 -0.01030 0.01791 -0.00736 41 4YY 0.00077 0.01019 0.01869 -0.01097 0.00051 42 4ZZ 0.00117 -0.00994 -0.00533 -0.00441 0.00478 43 4XY 0.00010 -0.00567 -0.00100 -0.01026 -0.01470 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 8 B 1S -0.34024 -0.06918 -0.00898 0.05300 0.03782 47 2S -0.01934 0.09786 0.01349 -0.07963 -0.06511 48 2PX 0.00012 -0.00740 0.13058 0.02692 0.01249 49 2PY -0.00038 0.06585 0.02180 -0.03906 -0.11120 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 51 3S 0.00472 0.01729 0.00020 -0.00118 -0.04679 52 3PX 0.00031 0.00147 -0.01053 -0.00397 0.00299 53 3PY 0.00343 -0.01311 -0.00443 0.01867 -0.02668 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00299 0.01369 -0.00267 -0.01254 0.00957 56 4YY 0.00348 0.00366 0.00449 0.00180 -0.01642 57 4ZZ 0.00353 -0.00994 -0.00115 0.00682 0.00479 58 4XY -0.00040 0.00132 0.02395 0.00233 0.00341 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 9 B 1S 0.92591 -0.06919 0.05039 -0.01873 0.03780 62 2S 0.05276 0.09786 -0.07571 0.02813 -0.06506 63 2PX 0.00158 0.06074 -0.01776 0.06384 -0.10254 64 2PY -0.00071 -0.02652 0.05872 0.10926 0.04479 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.01050 0.01729 -0.00113 0.00042 -0.04678 67 3PX -0.00120 -0.01209 0.01499 -0.01032 -0.02463 68 3PY 0.00036 0.00528 -0.01077 -0.00685 0.01075 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00844 0.00518 0.00457 0.01499 -0.01248 71 4YY -0.00808 0.01217 -0.01478 -0.01119 0.00563 72 4ZZ -0.00956 -0.00994 0.00648 -0.00241 0.00479 73 4XY 0.00033 0.00435 0.00056 0.01764 0.01129 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.00019 -0.11422 0.02857 -0.16867 -0.01436 77 2S 0.00018 0.23216 -0.05861 0.34603 0.02939 78 2PX -0.00018 0.00181 0.01871 -0.00075 -0.02952 79 2PY -0.00020 -0.01621 -0.00370 0.03419 0.26289 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00163 0.23347 -0.05936 0.35061 0.06446 82 3PX 0.00213 0.00089 0.01453 0.00108 -0.01161 83 3PY 0.00209 -0.00788 -0.00044 0.01229 0.10326 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00008 -0.00063 0.00125 -0.00313 -0.00515 86 4YY -0.00022 -0.00034 0.00014 -0.00506 0.00385 87 4ZZ 0.00021 -0.00792 0.00197 -0.01165 -0.00295 88 4XY 0.00028 -0.00004 -0.00358 -0.00038 -0.00118 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00025 -0.11422 -0.16037 0.05960 -0.01436 92 2S 0.00041 0.23214 0.32898 -0.12226 0.02938 93 2PX 0.00003 -0.01495 0.03222 -0.00411 0.24247 94 2PY 0.00003 0.00653 -0.00707 0.02064 -0.10589 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00348 0.23345 0.33336 -0.12388 0.06448 97 3PX 0.00035 -0.00726 0.01256 0.00156 0.09521 98 3PY -0.00072 0.00317 0.00006 0.01424 -0.04158 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00041 -0.00038 -0.00527 -0.00054 0.00248 101 4YY 0.00039 -0.00059 -0.00252 0.00343 -0.00379 102 4ZZ 0.00014 -0.00792 -0.01108 0.00412 -0.00295 103 4XY -0.00009 -0.00013 -0.00017 -0.00261 -0.00391 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.00011 -0.11422 0.13179 0.10908 -0.01436 107 2S 0.00022 0.23215 -0.27036 -0.22378 0.02939 108 2PX -0.00003 0.01313 0.02837 0.00929 -0.21294 109 2PY 0.00028 0.00969 0.00633 0.02449 -0.15704 110 2PZ 0.00000 0.00001 -0.00001 -0.00001 0.00001 111 3S -0.00197 0.23345 -0.27393 -0.22674 0.06451 112 3PX 0.00040 0.00638 0.01313 -0.00038 -0.08362 113 3PY -0.00326 0.00470 -0.00187 0.01369 -0.06166 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00034 -0.00044 0.00535 0.00047 0.00071 116 4YY 0.00023 -0.00053 0.00106 0.00483 -0.00201 117 4ZZ 0.00020 -0.00792 0.00910 0.00753 -0.00295 118 4XY -0.00001 0.00017 0.00005 0.00146 0.00509 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.52455 -0.52454 -0.43401 -0.43399 -0.43198 1 1 H 1S -0.09283 -0.04609 -0.08105 0.03309 -0.00016 2 2S -0.03208 -0.01592 -0.05762 0.02353 -0.00012 3 3PX -0.00623 -0.00281 -0.00417 0.00084 -0.00051 4 3PY 0.00241 0.00185 0.00100 -0.00238 -0.00115 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.07893 -0.05243 -0.16472 -0.12783 -0.00046 7 2S 0.04256 -0.02827 -0.12494 -0.09696 -0.00035 8 3PX 0.00676 0.00199 -0.00226 -0.00477 -0.00669 9 3PY -0.00127 -0.00794 -0.00474 0.00040 0.00905 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00651 0.10346 0.01188 -0.08668 -0.00002 12 2S 0.00224 0.03575 0.00845 -0.06165 -0.00001 13 3PX -0.00069 -0.00079 -0.00203 0.00023 0.00124 14 3PY 0.00039 0.00740 0.00039 -0.00451 0.00014 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.08490 -0.04211 0.19306 -0.07875 0.00041 17 2S -0.04577 -0.02270 0.14643 -0.05973 0.00031 18 3PX 0.00624 -0.00097 -0.00436 0.00351 -0.00451 19 3PY 0.00169 -0.00847 0.00358 0.00251 -0.01031 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.08634 -0.05736 0.06916 0.05366 0.00019 22 2S 0.02980 -0.01981 0.04920 0.03816 0.00014 23 3PX -0.00521 0.00300 -0.00362 -0.00131 -0.00075 24 3PY -0.00340 0.00288 -0.00116 -0.00293 0.00100 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00597 0.09456 -0.02833 0.20657 0.00005 27 2S 0.00322 0.05099 -0.02149 0.15669 0.00004 28 3PX 0.00906 0.00006 0.00382 0.00118 0.01120 29 3PY 0.00066 -0.00564 0.00123 -0.00571 0.00126 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.12647 0.08403 -0.01033 -0.00800 -0.00002 32 2S 0.21341 -0.14179 0.01531 0.01187 0.00003 33 2PX -0.04929 -0.03569 0.03060 0.15822 -0.14966 34 2PY 0.02966 0.07306 0.15838 -0.05941 0.20344 35 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 36 3S 0.11566 -0.07685 0.00462 0.00355 0.00002 37 3PX 0.04146 -0.03744 0.03747 0.03404 -0.05143 38 3PY 0.04014 -0.01324 0.03246 0.01852 0.06993 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00286 0.00045 0.01502 -0.02444 0.01385 41 4YY 0.00401 -0.00501 -0.01758 0.02245 -0.01386 42 4ZZ -0.01200 0.00798 0.00062 0.00048 0.00000 43 4XY -0.00656 0.00352 -0.01055 0.00470 -0.00495 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 8 B 1S -0.00953 -0.15154 -0.00176 0.01291 0.00000 47 2S 0.01608 0.25571 0.00262 -0.01914 0.00000 48 2PX -0.09539 0.00303 -0.17478 -0.04094 0.25038 49 2PY -0.00904 0.02689 -0.04015 0.14508 0.02816 50 2PZ 0.00000 -0.00001 0.00000 -0.00001 0.00001 51 3S 0.00872 0.13860 0.00077 -0.00569 0.00000 52 3PX -0.01330 0.00851 -0.00581 -0.00787 0.08624 53 3PY -0.00584 -0.06796 -0.00920 0.06151 0.00970 54 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 55 4XX 0.00112 0.01063 0.00701 -0.00227 -0.00320 56 4YY -0.00060 -0.00241 -0.00745 0.00548 0.00320 57 4ZZ -0.00090 -0.01438 0.00011 -0.00078 0.00000 58 4XY -0.00218 0.00186 -0.03318 -0.00583 0.01621 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 9 B 1S 0.13600 0.06751 0.01211 -0.00494 0.00002 62 2S -0.22949 -0.11393 -0.01795 0.00734 -0.00003 63 2PX -0.03884 0.02364 0.10056 -0.11837 -0.10084 64 2PY -0.02964 0.08354 -0.11715 -0.12924 -0.23163 65 2PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00001 66 3S -0.12440 -0.06175 -0.00536 0.00220 -0.00001 67 3PX 0.05383 0.03294 0.05222 -0.02413 -0.03463 68 3PY -0.03025 -0.00080 -0.02533 0.00387 -0.07961 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00027 0.00154 -0.00363 -0.02216 -0.01064 71 4YY -0.00712 -0.00521 0.00663 0.02094 0.01064 72 4ZZ 0.01291 0.00641 -0.00073 0.00030 0.00000 73 4XY -0.00582 -0.00109 -0.01271 -0.02011 -0.01140 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.00067 -0.01059 -0.00543 0.03961 0.00001 77 2S 0.00183 0.02921 0.01217 -0.08874 -0.00002 78 2PX 0.30463 -0.03548 0.09479 -0.02993 0.30635 79 2PY 0.04347 0.14252 -0.04134 0.37569 0.03450 80 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 81 3S -0.00059 -0.01002 0.01524 -0.11142 -0.00002 82 3PX 0.13570 -0.01755 0.05559 -0.01099 0.09398 83 3PY 0.02033 0.07891 -0.01628 0.16314 0.01059 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00103 -0.00324 -0.00039 -0.00267 -0.00039 86 4YY -0.00102 0.00327 -0.00110 0.01355 0.00039 87 4ZZ -0.00004 -0.00066 0.00040 -0.00293 0.00000 88 4XY -0.00627 -0.00044 0.00405 -0.00159 0.00198 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00950 0.00472 0.03701 -0.01510 0.00008 92 2S -0.02622 -0.01302 -0.08290 0.03382 -0.00018 93 2PX -0.06495 -0.16989 0.33666 -0.09776 -0.12258 94 2PY 0.17789 -0.22702 -0.10869 0.13491 -0.28251 95 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00001 96 3S 0.00901 0.00445 -0.10410 0.04247 -0.00024 97 3PX -0.04168 -0.08206 0.14816 -0.03698 -0.03749 98 3PY 0.08487 -0.09846 -0.04215 0.07088 -0.08664 99 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 100 4XX -0.00381 0.00265 0.01123 -0.00190 -0.00125 101 4YY 0.00378 -0.00266 -0.00107 -0.00224 0.00128 102 4ZZ 0.00059 0.00029 -0.00274 0.00112 -0.00001 103 4XY 0.00054 0.00512 -0.00549 0.00511 -0.00138 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.00884 0.00587 -0.03158 -0.02450 -0.00009 107 2S 0.02438 -0.01619 0.07074 0.05490 0.00019 108 2PX 0.00342 0.21733 0.27530 0.14496 -0.18215 109 2PY -0.20937 -0.15868 0.13275 0.19614 0.24836 110 2PZ 0.00000 0.00000 -0.00001 -0.00002 -0.00001 111 3S -0.00833 0.00556 0.08878 0.06893 0.00025 112 3PX -0.00885 0.10380 0.12462 0.05598 -0.05574 113 3PY -0.10100 -0.06565 0.05041 0.09436 0.07620 114 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 115 4XX 0.00375 0.00386 -0.00825 -0.00231 0.00165 116 4YY -0.00372 -0.00388 -0.00042 -0.00441 -0.00167 117 4ZZ -0.00055 0.00036 0.00234 0.00182 0.00001 118 4XY 0.00195 -0.00356 -0.00651 -0.00652 -0.00062 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 O O O O O Eigenvalues -- -0.38649 -0.36129 -0.31996 -0.31993 -0.27591 1 1 H 1S 0.18148 0.00000 -0.19487 -0.12533 0.00000 2 2S 0.17621 -0.00001 -0.26331 -0.16937 0.00000 3 3PX 0.00724 0.00000 -0.00487 -0.00386 0.00000 4 3PY -0.00316 0.00000 0.00303 0.00028 0.00000 5 3PZ 0.00000 0.00260 0.00000 0.00000 -0.00320 6 2 H 1S -0.04568 -0.00001 0.06379 -0.03287 0.00000 7 2S -0.01740 -0.00001 0.04756 -0.02451 0.00000 8 3PX -0.00168 0.00000 -0.00148 -0.00419 0.00000 9 3PY -0.00124 0.00000 0.00313 0.00510 0.00000 10 3PZ 0.00000 0.00848 0.00000 0.00000 -0.00938 11 3 H 1S 0.18147 0.00000 -0.01113 0.23145 -0.00001 12 2S 0.17618 0.00000 -0.01503 0.31276 -0.00001 13 3PX -0.00088 0.00000 0.00156 -0.00068 0.00000 14 3PY 0.00785 0.00000 -0.00015 0.00671 0.00000 15 3PZ 0.00000 0.00260 0.00000 0.00000 0.00113 16 4 H 1S -0.04567 0.00000 -0.06035 -0.03883 0.00000 17 2S -0.01740 0.00000 -0.04500 -0.02894 0.00000 18 3PX 0.00191 0.00000 -0.00103 0.00287 0.00000 19 3PY -0.00084 0.00000 -0.00393 0.00556 0.00000 20 3PZ 0.00000 0.00848 0.00000 0.00000 0.01450 21 5 H 1S 0.18149 -0.00001 0.20598 -0.10607 0.00001 22 2S 0.17622 -0.00001 0.27834 -0.14334 0.00001 23 3PX -0.00636 0.00000 -0.00441 0.00330 0.00000 24 3PY -0.00469 0.00000 -0.00413 0.00073 0.00000 25 3PZ 0.00000 0.00260 0.00000 0.00000 0.00207 26 6 H 1S -0.04573 0.00001 -0.00343 0.07167 0.00000 27 2S -0.01744 0.00001 -0.00256 0.05343 0.00000 28 3PX -0.00023 0.00000 -0.00737 -0.00027 0.00000 29 3PY 0.00208 0.00000 -0.00079 -0.00078 0.00000 30 3PZ 0.00000 0.00847 0.00000 0.00000 -0.00511 31 7 B 1S -0.07273 0.00000 -0.01172 0.00603 0.00000 32 2S 0.11755 0.00000 0.00255 -0.00130 0.00000 33 2PX 0.14463 0.00000 0.25476 -0.02207 0.00001 34 2PY 0.10672 -0.00001 0.09494 -0.19681 0.00000 35 2PZ 0.00000 0.15865 -0.00001 -0.00001 0.11012 36 3S 0.12208 -0.00001 0.03199 -0.01647 0.00000 37 3PX 0.03642 0.00000 0.01976 0.01797 0.00000 38 3PY 0.02686 0.00000 -0.00941 -0.03329 0.00000 39 3PZ 0.00000 0.08324 0.00000 -0.00001 0.06318 40 4XX 0.00272 0.00000 0.00498 -0.01269 0.00000 41 4YY -0.00331 0.00000 -0.00127 0.01078 0.00000 42 4ZZ -0.00227 0.00000 0.00323 -0.00166 0.00000 43 4XY 0.01124 0.00000 0.02857 -0.01110 0.00000 44 4XZ 0.00000 -0.01260 0.00000 0.00000 0.00861 45 4YZ 0.00000 -0.00930 0.00000 0.00000 -0.02164 46 8 B 1S -0.07273 0.00000 0.00063 -0.01318 0.00000 47 2S 0.11754 0.00000 -0.00014 0.00287 0.00000 48 2PX 0.02006 -0.00001 0.16063 0.04058 0.00001 49 2PY -0.17860 0.00001 0.03226 -0.29097 0.00001 50 2PZ 0.00002 0.15866 0.00001 0.00003 0.05999 51 3S 0.12204 0.00000 -0.00173 0.03596 0.00000 52 3PX 0.00506 0.00000 0.04176 0.00332 0.00000 53 3PY -0.04501 0.00001 0.00526 -0.01131 0.00000 54 3PZ 0.00001 0.08326 0.00000 0.00000 0.03444 55 4XX -0.01022 0.00000 -0.00089 -0.02493 0.00000 56 4YY 0.00963 0.00000 0.00069 0.02910 0.00000 57 4ZZ -0.00227 0.00000 -0.00017 0.00363 0.00000 58 4XY -0.00261 0.00000 0.01094 -0.00656 0.00000 59 4XZ 0.00000 -0.00175 0.00000 0.00000 0.02690 60 4YZ 0.00000 0.01557 0.00000 0.00000 0.00626 61 9 B 1S -0.07273 0.00000 0.01110 0.00713 0.00000 62 2S 0.11756 0.00000 -0.00242 -0.00154 0.00000 63 2PX -0.16469 0.00000 0.26198 0.09074 0.00000 64 2PY 0.07197 -0.00003 -0.01795 -0.18960 0.00002 65 2PZ 0.00001 0.15867 0.00000 -0.00002 -0.17006 66 3S 0.12206 0.00000 -0.03025 -0.01945 0.00000 67 3PX -0.04148 0.00000 0.01810 -0.00842 0.00000 68 3PY 0.01812 0.00000 0.01697 -0.03499 0.00001 69 3PZ 0.00000 0.08326 0.00000 -0.00001 -0.09763 70 4XX 0.00663 0.00000 -0.01381 -0.01710 0.00000 71 4YY -0.00722 0.00000 0.01030 0.01485 0.00000 72 4ZZ -0.00227 0.00000 -0.00306 -0.00197 0.00000 73 4XY -0.00862 0.00000 0.02368 0.00644 0.00000 74 4XZ 0.00000 0.01436 0.00000 0.00000 -0.00641 75 4YZ 0.00000 -0.00627 0.00000 0.00000 0.00815 76 10 N 1S 0.02549 0.00000 0.00014 -0.00277 0.00000 77 2S -0.05828 0.00000 -0.00022 0.00449 0.00000 78 2PX 0.00274 0.00001 -0.27744 -0.02290 -0.00001 79 2PY -0.02457 0.00002 -0.03529 0.08349 0.00000 80 2PZ 0.00000 0.27556 0.00000 -0.00003 -0.15939 81 3S -0.08091 0.00000 -0.00204 0.04174 -0.00001 82 3PX 0.00275 0.00000 -0.13134 -0.01177 -0.00001 83 3PY -0.02459 0.00001 -0.01709 0.04780 0.00000 84 3PZ 0.00000 0.18253 0.00000 -0.00002 -0.12581 85 4XX 0.01113 0.00000 -0.00087 -0.01038 0.00000 86 4YY -0.00668 0.00000 0.00089 0.00994 0.00000 87 4ZZ 0.00182 0.00000 0.00008 -0.00167 0.00000 88 4XY 0.00234 0.00000 0.00706 -0.00232 0.00000 89 4XZ 0.00000 0.00057 0.00000 0.00000 0.00702 90 4YZ 0.00000 -0.00509 0.00000 0.00000 0.00082 91 11 N 1S 0.02550 0.00000 0.00233 0.00150 0.00000 92 2S -0.05830 0.00000 -0.00378 -0.00244 -0.00001 93 2PX -0.02257 0.00000 -0.12662 0.05180 -0.00001 94 2PY 0.00982 0.00002 -0.10997 0.23433 0.00000 95 2PZ 0.00001 0.27555 0.00000 0.00000 0.45200 96 3S -0.08093 0.00000 -0.03515 -0.02263 -0.00001 97 3PX -0.02264 0.00000 -0.06638 0.02042 -0.00001 98 3PY 0.00987 0.00001 -0.04929 0.11279 0.00001 99 3PZ 0.00000 0.18249 0.00000 0.00000 0.35676 100 4XX -0.00398 0.00000 -0.00329 -0.00750 0.00000 101 4YY 0.00843 0.00000 0.00367 0.00774 0.00000 102 4ZZ 0.00182 0.00000 0.00140 0.00090 0.00000 103 4XY 0.00773 0.00000 0.01000 0.00068 0.00000 104 4XZ 0.00000 -0.00470 0.00000 0.00000 0.00041 105 4YZ 0.00000 0.00205 0.00000 0.00000 0.00120 106 12 N 1S 0.02550 0.00000 -0.00246 0.00127 0.00000 107 2S -0.05830 0.00000 0.00400 -0.00206 0.00001 108 2PX 0.01984 0.00001 -0.13735 -0.11619 0.00000 109 2PY 0.01459 0.00002 0.05797 0.22359 -0.00002 110 2PZ 0.00001 0.27558 0.00002 -0.00001 -0.29256 111 3S -0.08091 -0.00001 0.03714 -0.01914 0.00002 112 3PX 0.01989 0.00001 -0.07101 -0.05197 0.00000 113 3PY 0.01465 0.00001 0.02306 0.10815 -0.00002 114 3PZ 0.00001 0.18253 0.00001 -0.00001 -0.23092 115 4XX -0.00047 0.00000 -0.00017 -0.00654 0.00000 116 4YY 0.00492 0.00000 -0.00022 0.00674 0.00000 117 4ZZ 0.00182 0.00000 -0.00148 0.00076 0.00000 118 4XY -0.01007 0.00000 0.01113 -0.00337 0.00000 119 4XZ 0.00000 0.00412 0.00000 0.00000 0.00339 120 4YZ 0.00000 0.00304 0.00000 0.00000 -0.00471 21 22 23 24 25 O V V V V Eigenvalues -- -0.27590 0.02422 0.02422 0.08953 0.11824 1 1 H 1S -0.00001 0.00000 0.00000 -0.00057 0.01035 2 2S -0.00001 0.00000 0.00000 0.21374 0.00943 3 3PX 0.00000 0.00000 0.00000 -0.00271 -0.00180 4 3PY 0.00000 0.00000 0.00000 0.00118 -0.00554 5 3PZ 0.00054 -0.00987 -0.01144 0.00000 0.00000 6 2 H 1S -0.00001 0.00001 0.00000 0.10137 0.02199 7 2S -0.00001 0.00002 0.00001 0.94665 0.45649 8 3PX 0.00000 0.00000 0.00000 -0.00582 -0.00518 9 3PY 0.00000 0.00000 0.00000 -0.00429 0.00327 10 3PZ -0.01132 0.00800 -0.00153 0.00000 0.00000 11 3 H 1S 0.00001 0.00000 0.00000 -0.00056 -0.01620 12 2S 0.00002 0.00000 0.00001 0.21381 -0.01466 13 3PX 0.00000 0.00000 0.00000 0.00033 0.00127 14 3PY 0.00000 0.00000 0.00000 -0.00294 -0.00075 15 3PZ -0.00304 -0.00497 0.01427 0.00000 0.00000 16 4 H 1S -0.00001 -0.00001 0.00000 0.10135 0.03887 17 2S -0.00001 -0.00002 0.00001 0.94649 0.80687 18 3PX 0.00000 0.00000 0.00000 0.00663 0.00551 19 3PY 0.00000 0.00000 0.00000 -0.00290 0.00277 20 3PZ -0.00247 -0.00532 -0.00616 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 -0.00056 0.00586 22 2S 0.00000 -0.00001 0.00000 0.21362 0.00526 23 3PX 0.00000 0.00000 0.00000 0.00238 0.00388 24 3PY 0.00000 0.00000 0.00000 0.00175 -0.00580 25 3PZ 0.00250 0.01484 -0.00283 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.10135 -0.06087 27 2S 0.00000 -0.00001 -0.00001 0.94650 -1.26336 28 3PX 0.00000 0.00000 0.00000 -0.00081 -0.00027 29 3PY 0.00000 0.00000 0.00000 0.00719 -0.00624 30 3PZ 0.01379 -0.00268 0.00769 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00000 0.00644 0.00841 32 2S 0.00000 0.00000 -0.00001 -0.06735 -0.00970 33 2PX 0.00001 0.00002 0.00000 -0.08939 0.06579 34 2PY -0.00001 0.00000 0.00001 -0.06595 -0.02023 35 2PZ 0.13281 0.41062 -0.07832 0.00000 0.00000 36 3S 0.00001 0.00000 0.00000 -0.09056 -0.00992 37 3PX 0.00000 0.00003 0.00000 -0.06422 0.27478 38 3PY 0.00000 0.00000 0.00000 -0.04735 -0.40803 39 3PZ 0.07626 0.57327 -0.10929 0.00001 0.00001 40 4XX 0.00000 0.00000 0.00000 0.00067 0.00753 41 4YY 0.00000 0.00000 0.00000 -0.00732 -0.00222 42 4ZZ 0.00000 0.00000 0.00000 0.00045 -0.00269 43 4XY 0.00000 0.00000 0.00000 0.01492 -0.00440 44 4XZ -0.01682 0.00602 -0.01401 0.00000 0.00000 45 4YZ 0.01079 0.00939 0.01564 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 0.00643 -0.02328 47 2S 0.00000 0.00001 0.00000 -0.06735 0.02689 48 2PX 0.00002 -0.00001 -0.00001 -0.01241 -0.00334 49 2PY -0.00003 -0.00001 0.00003 0.11045 0.11359 50 2PZ -0.16175 -0.13746 0.39474 -0.00001 -0.00001 51 3S 0.00001 -0.00001 0.00001 -0.09036 0.02726 52 3PX 0.00000 -0.00001 -0.00002 -0.00895 0.08919 53 3PY 0.00000 -0.00002 0.00005 0.07958 -0.04898 54 3PZ -0.09286 -0.19194 0.55122 -0.00001 0.00001 55 4XX 0.00000 0.00000 0.00000 -0.01651 -0.01309 56 4YY 0.00000 0.00000 0.00000 0.00986 -0.00163 57 4ZZ 0.00000 0.00000 0.00000 0.00045 0.00744 58 4XY 0.00000 0.00000 0.00000 -0.00346 -0.00267 59 4XZ 0.01108 -0.02035 -0.00583 0.00000 0.00000 60 4YZ -0.00749 0.00122 -0.01074 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00000 0.00643 0.01486 62 2S 0.00000 0.00001 -0.00001 -0.06740 -0.01715 63 2PX 0.00001 0.00000 0.00000 0.10181 -0.08468 64 2PY 0.00000 0.00001 0.00002 -0.04447 -0.01318 65 2PZ 0.02893 -0.27311 -0.31642 -0.00001 0.00000 66 3S 0.00000 -0.00001 0.00000 -0.09029 -0.01755 67 3PX 0.00000 0.00000 0.00000 0.07338 -0.12908 68 3PY 0.00000 0.00002 0.00003 -0.03202 -0.38919 69 3PZ 0.01663 -0.38132 -0.44177 0.00000 0.00001 70 4XX 0.00000 0.00000 0.00000 0.00586 0.00558 71 4YY 0.00000 0.00000 0.00000 -0.01251 0.00382 72 4ZZ 0.00000 0.00000 0.00000 0.00045 -0.00475 73 4XY 0.00000 0.00000 0.00000 -0.01145 0.00707 74 4XZ 0.01297 -0.00009 0.01293 0.00000 0.00000 75 4YZ 0.02581 -0.01753 0.00953 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 0.00000 0.05880 -0.08506 77 2S 0.00001 0.00000 0.00000 -0.10673 0.10197 78 2PX 0.00000 0.00000 0.00000 0.01264 -0.02901 79 2PY -0.00001 0.00000 0.00000 -0.11255 0.23060 80 2PZ 0.42988 -0.07769 0.22310 0.00001 0.00000 81 3S 0.00001 0.00001 0.00000 -0.69376 1.38723 82 3PX 0.00000 0.00000 0.00001 0.03970 -0.05605 83 3PY 0.00000 0.00000 0.00000 -0.35299 0.58285 84 3PZ 0.33930 -0.10811 0.31046 0.00001 -0.00002 85 4XX 0.00000 0.00000 0.00000 -0.00074 -0.02800 86 4YY 0.00000 0.00000 0.00000 0.02741 -0.02206 87 4ZZ 0.00000 0.00000 0.00000 0.00875 -0.03001 88 4XY 0.00000 0.00000 0.00000 -0.00370 -0.00292 89 4XZ 0.00261 0.02974 0.00927 0.00000 0.00000 90 4YZ 0.00020 0.00031 0.00974 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.05880 0.05432 92 2S 0.00000 0.00000 0.00000 -0.10672 -0.06514 93 2PX 0.00000 0.00000 0.00000 -0.10378 -0.12993 94 2PY 0.00001 0.00000 -0.00001 0.04536 0.07329 95 2PZ -0.07688 -0.15437 -0.17887 0.00000 0.00000 96 3S -0.00001 0.00003 0.00000 -0.69373 -0.88582 97 3PX 0.00000 0.00000 0.00000 -0.32546 -0.36111 98 3PY 0.00000 -0.00001 -0.00002 0.14222 0.10753 99 3PZ -0.06069 -0.21486 -0.24894 -0.00001 -0.00002 100 4XX 0.00000 0.00000 0.00000 0.02315 0.02098 101 4YY 0.00000 0.00000 0.00000 0.00353 0.01099 102 4ZZ 0.00000 0.00000 0.00000 0.00875 0.01916 103 4XY 0.00000 0.00000 0.00000 -0.01223 0.00882 104 4XZ 0.00299 0.00401 -0.01454 0.00000 0.00000 105 4YZ 0.00680 0.02413 -0.01599 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.05881 0.03073 107 2S 0.00001 -0.00001 0.00000 -0.10674 -0.03685 108 2PX -0.00001 0.00000 0.00000 0.09116 0.05674 109 2PY 0.00001 0.00001 0.00000 0.06725 0.06454 110 2PZ -0.35299 0.23206 -0.04430 -0.00001 -0.00001 111 3S 0.00002 -0.00003 -0.00001 -0.69398 -0.50117 112 3PX -0.00001 0.00001 0.00000 0.28587 0.20314 113 3PY 0.00000 0.00002 -0.00001 0.21086 0.08104 114 3PZ -0.27862 0.32296 -0.06165 -0.00003 -0.00002 115 4XX 0.00000 0.00000 0.00000 0.01761 0.01886 116 4YY 0.00000 0.00000 0.00000 0.00907 -0.00077 117 4ZZ 0.00000 0.00000 0.00000 0.00875 0.01084 118 4XY 0.00000 0.00000 0.00000 0.01592 -0.00501 119 4XZ -0.00292 -0.00375 0.01965 0.00000 0.00000 120 4YZ 0.00382 -0.01006 -0.02375 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.11825 0.12496 0.16903 0.19643 0.19644 1 1 H 1S 0.01272 0.00000 -0.07668 0.03516 0.04773 2 2S 0.01150 -0.00002 -0.82858 0.72390 0.98241 3 3PX 0.00252 0.00000 0.00292 -0.00811 -0.00183 4 3PY 0.00404 0.00000 -0.00127 -0.00840 0.00960 5 3PZ 0.00000 0.01169 0.00000 0.00000 0.00000 6 2 H 1S -0.05759 -0.00001 -0.02423 -0.03736 0.08551 7 2S -1.19526 -0.00002 -0.05287 -0.25780 0.58937 8 3PX 0.00341 0.00000 -0.00440 -0.00184 -0.00390 9 3PY 0.00522 0.00000 -0.00325 0.00487 -0.00016 10 3PZ 0.00000 -0.00994 0.00000 0.00000 0.00000 11 3 H 1S 0.00259 0.00000 -0.07666 -0.05891 0.00662 12 2S 0.00244 -0.00001 -0.82852 -1.21248 0.13632 13 3PX 0.00731 0.00000 -0.00035 0.00075 0.01351 14 3PY 0.00096 0.00000 0.00316 0.00694 0.00075 15 3PZ 0.00000 0.01168 0.00000 0.00000 0.00000 16 4 H 1S 0.04787 0.00000 -0.02426 -0.05538 -0.07511 17 2S 0.99321 0.00000 -0.05303 -0.38180 -0.51773 18 3PX 0.00291 0.00000 0.00502 -0.00015 -0.00390 19 3PY -0.00547 0.00000 -0.00219 0.00488 -0.00184 20 3PZ 0.00000 -0.00994 0.00000 0.00000 0.00000 21 5 H 1S -0.01532 0.00000 -0.07671 0.02370 -0.05433 22 2S -0.01396 -0.00002 -0.82909 0.48823 -1.11830 23 3PX 0.00226 0.00000 -0.00256 0.00960 -0.00182 24 3PY -0.00165 0.00000 -0.00189 -0.00840 -0.00811 25 3PZ 0.00000 0.01169 0.00000 0.00000 0.00000 26 6 H 1S 0.00975 0.00000 -0.02428 0.09274 -0.01039 27 2S 0.20233 0.00003 -0.05321 0.63956 -0.07164 28 3PX -0.00611 0.00000 -0.00061 -0.00100 -0.00536 29 3PY 0.00031 0.00000 0.00543 0.00341 -0.00100 30 3PZ 0.00000 -0.00994 0.00000 0.00000 0.00000 31 7 B 1S -0.02201 0.00000 -0.07367 0.03484 -0.07973 32 2S 0.02545 -0.00001 -0.03049 -0.03709 0.08478 33 2PX -0.07371 0.00000 0.06650 0.02905 0.19287 34 2PY -0.08060 0.00001 0.04907 -0.17767 0.05529 35 2PZ 0.00000 0.20591 -0.00001 0.00000 -0.00001 36 3S 0.02560 0.00003 1.61003 -0.56524 1.29461 37 3PX 0.15626 0.00002 -0.06949 0.38188 0.47090 38 3PY -0.11794 0.00001 -0.05118 -0.75089 -0.10392 39 3PZ 0.00001 0.52692 -0.00002 -0.00001 -0.00002 40 4XX -0.00315 0.00000 -0.00048 0.01657 0.01343 41 4YY -0.01078 0.00000 0.00310 -0.02293 0.00114 42 4ZZ 0.00704 0.00000 0.01934 -0.00824 0.01888 43 4XY 0.00562 0.00000 -0.00667 -0.00332 -0.01073 44 4XZ 0.00000 0.01126 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00830 0.00000 0.00000 0.00000 46 8 B 1S 0.00373 0.00000 -0.07365 -0.08649 0.00971 47 2S -0.00431 -0.00001 -0.03058 0.09187 -0.01030 48 2PX 0.06012 0.00000 0.00926 0.04214 0.17009 49 2PY -0.01148 0.00002 -0.08202 -0.20045 0.04216 50 2PZ 0.00000 0.20587 -0.00001 0.00002 0.00000 51 3S -0.00447 0.00009 1.60991 1.40471 -0.15779 52 3PX 0.51493 -0.00001 -0.00956 0.13870 0.89087 53 3PY 0.06733 0.00006 0.08616 -0.32990 0.13905 54 3PZ -0.00001 0.52691 -0.00002 0.00003 0.00001 55 4XX 0.00349 0.00000 0.00720 0.01591 0.00302 56 4YY -0.00113 0.00000 -0.00459 -0.00010 -0.00479 57 4ZZ -0.00119 0.00000 0.01933 0.02047 -0.00230 58 4XY -0.00663 0.00000 0.00155 -0.00074 -0.02430 59 4XZ 0.00000 0.00156 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.01390 0.00000 0.00000 0.00000 61 9 B 1S 0.01828 0.00000 -0.07366 0.05163 0.07005 62 2S -0.02113 -0.00001 -0.03059 -0.05490 -0.07446 63 2PX -0.06662 0.00001 -0.07570 0.05526 0.19291 64 2PY 0.06986 0.00001 0.03311 -0.17768 0.02897 65 2PZ 0.00000 0.20597 -0.00001 -0.00001 0.00000 66 3S -0.02129 0.00006 1.61012 -0.83824 -1.13762 67 3PX 0.17509 0.00001 0.07980 -0.10401 0.47064 68 3PY 0.28560 -0.00002 -0.03436 -0.75091 0.38177 69 3PZ -0.00002 0.52696 -0.00002 -0.00002 0.00002 70 4XX -0.00034 0.00000 -0.00281 0.01110 -0.01154 71 4YY 0.01191 0.00000 0.00541 -0.02053 -0.00125 72 4ZZ -0.00585 0.00000 0.01933 -0.01221 -0.01659 73 4XY 0.00100 0.00000 0.00512 0.00971 -0.01528 74 4XZ 0.00000 -0.01282 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00560 0.00000 0.00000 0.00000 76 10 N 1S 0.01362 0.00000 0.06421 -0.05423 0.00608 77 2S -0.01634 -0.00001 -0.06506 0.06784 -0.00760 78 2PX -0.01503 0.00000 -0.00371 0.01424 -0.02199 79 2PY -0.03914 0.00000 0.03314 -0.14691 0.01416 80 2PZ 0.00000 -0.27823 0.00001 0.00000 0.00000 81 3S -0.22210 -0.00007 -1.08025 0.93054 -0.10422 82 3PX 0.06868 0.00000 -0.04077 0.03418 -0.07312 83 3PY -0.08668 0.00001 0.36395 -0.37335 0.03398 84 3PZ 0.00000 -0.42572 0.00003 -0.00001 0.00000 85 4XX 0.00705 0.00000 0.01674 -0.03527 0.00335 86 4YY 0.00097 0.00000 0.00522 0.01151 -0.00069 87 4ZZ 0.00480 0.00000 0.04146 -0.02273 0.00254 88 4XY -0.01255 0.00000 0.00151 -0.00579 0.00370 89 4XZ 0.00000 0.00128 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.01141 0.00000 0.00000 0.00000 91 11 N 1S 0.06685 0.00000 0.06421 0.03242 0.04393 92 2S -0.08016 0.00000 -0.06504 -0.04053 -0.05494 93 2PX -0.17235 0.00000 0.03051 0.08732 0.10462 94 2PY 0.06181 0.00000 -0.01332 -0.02022 -0.05896 95 2PZ -0.00001 -0.27816 0.00001 0.00000 0.00000 96 3S -1.09006 -0.00004 -1.08006 -0.55629 -0.75376 97 3PX -0.40688 0.00002 0.33563 0.22763 0.26160 98 3PY 0.21847 0.00000 -0.14652 -0.03847 -0.15931 99 3PZ -0.00002 -0.42571 0.00001 0.00000 0.00000 100 4XX 0.01255 0.00000 0.00698 -0.00420 -0.00237 101 4YY 0.02679 0.00000 0.01499 0.01839 0.02161 102 4ZZ 0.02358 0.00000 0.04147 0.01360 0.01842 103 4XY -0.00335 0.00000 0.00499 0.01040 0.01767 104 4XZ 0.00000 -0.01052 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00460 0.00000 0.00000 0.00000 106 12 N 1S -0.08046 0.00000 0.06419 0.02187 -0.05004 107 2S 0.09648 0.00001 -0.06503 -0.02734 0.06259 108 2PX -0.18109 -0.00001 -0.02680 -0.05899 0.10460 109 2PY -0.12489 -0.00001 -0.01975 -0.02026 0.08734 110 2PZ 0.00002 -0.27819 0.00001 0.00000 0.00000 111 3S 1.31217 -0.00002 -1.07987 -0.37530 0.85850 112 3PX -0.43324 -0.00003 -0.29471 -0.15954 0.26154 113 3PY -0.34577 -0.00002 -0.21726 -0.03856 0.22758 114 3PZ 0.00006 -0.42573 -0.00001 -0.00001 0.00001 115 4XX -0.01883 0.00000 0.00923 -0.00042 -0.00547 116 4YY -0.02853 0.00000 0.01271 0.00999 -0.01643 117 4ZZ -0.02839 0.00000 0.04145 0.00918 -0.02098 118 4XY 0.00222 0.00000 -0.00650 -0.00978 0.02471 119 4XZ 0.00000 0.00924 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00682 0.00000 0.00000 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 0.24253 0.27183 0.27183 0.28705 0.34560 1 1 H 1S 0.00002 0.02112 0.02055 0.01423 -0.01255 2 2S 0.00068 1.10159 1.07261 1.09734 -0.93281 3 3PX -0.00429 -0.00781 0.00157 -0.00875 0.00656 4 3PY -0.00981 -0.00909 0.01218 0.00381 0.00124 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00001 -0.07273 0.02058 0.02466 0.00934 7 2S -0.00028 -0.72414 0.20498 -0.60964 -0.03834 8 3PX -0.01120 0.00586 0.00401 -0.00631 -0.01552 9 3PY 0.01518 0.00120 -0.00803 -0.00465 0.01901 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00001 0.00721 -0.02857 0.01423 0.01440 12 2S -0.00017 0.37618 -1.49090 1.09782 1.06742 13 3PX 0.01063 -0.01571 -0.00454 0.00106 -0.00177 14 3PY 0.00120 -0.00297 0.00429 -0.00950 -0.00655 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00002 0.05416 0.05268 0.02471 0.06423 17 2S 0.00020 0.54056 0.52471 -0.60852 -0.26403 18 3PX -0.00755 0.00626 0.00097 0.00721 0.01350 19 3PY -0.01729 0.00427 -0.00761 -0.00313 0.01019 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00002 -0.02838 0.00806 0.01419 -0.00180 22 2S -0.00061 -1.48077 0.41957 1.09424 -0.13566 23 3PX -0.00636 -0.00648 -0.00831 0.00768 -0.00436 24 3PY 0.00862 0.00078 0.01353 0.00566 0.00456 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.01852 -0.07324 0.02471 -0.07352 27 2S 0.00003 0.18520 -0.73036 -0.60827 0.30255 28 3PX 0.01875 0.00869 0.00284 -0.00086 -0.00864 29 3PY 0.00211 0.00236 -0.00517 0.00780 -0.01052 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.00005 -0.04566 0.01291 0.04002 0.01096 32 2S -0.00002 -0.04632 0.01309 -0.27216 -0.00071 33 2PX 0.02167 0.17945 -0.11243 -0.13731 -0.10752 34 2PY -0.02920 0.16619 0.03642 -0.10134 0.21766 35 2PZ 0.00000 -0.00001 -0.00001 0.00002 0.00002 36 3S 0.00107 1.58731 -0.44915 0.46658 -0.27140 37 3PX -0.96469 0.40329 -0.93744 -1.04674 -0.01078 38 3PY 1.30785 0.74834 0.90332 -0.77222 0.47513 39 3PZ 0.00003 -0.00001 0.00004 0.00003 -0.00004 40 4XX -0.00087 0.00616 -0.02110 0.00255 -0.01185 41 4YY 0.00089 0.01275 0.01575 -0.00391 0.00977 42 4ZZ 0.00001 0.01304 -0.00369 0.00639 -0.00468 43 4XY 0.00031 0.00847 0.00451 0.01208 0.00123 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 8 B 1S -0.00001 0.01160 -0.04595 0.04001 -0.08658 47 2S 0.00001 0.01206 -0.04696 -0.27224 0.00697 48 2PX -0.03618 -0.10302 0.00301 -0.01913 -0.13215 49 2PY -0.00408 0.05058 -0.24592 0.17037 0.32324 50 2PZ 0.00000 0.00000 0.00002 0.00000 0.00001 51 3S 0.00009 -0.40508 1.60006 0.46642 2.13993 52 3PX 1.61454 -1.30813 -0.23907 -0.14641 -0.39457 53 3PY 0.18124 0.04872 -0.80495 1.29599 2.12326 54 3PZ 0.00003 -0.00004 0.00002 -0.00014 -0.00019 55 4XX 0.00020 -0.00510 0.00253 -0.01137 -0.00939 56 4YY -0.00020 0.00027 0.01653 0.00997 0.02605 57 4ZZ 0.00000 -0.00333 0.01315 0.00638 0.03693 58 4XY -0.00102 0.02168 0.00382 -0.00278 0.00037 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 9 B 1S 0.00003 0.03394 0.03308 0.04002 0.07557 62 2S 0.00003 0.03492 0.03358 -0.27231 -0.00574 63 2PX 0.01464 0.13790 0.19000 0.15681 -0.21136 64 2PY 0.03328 -0.13617 -0.00490 -0.06850 0.24918 65 2PZ 0.00000 0.00001 -0.00002 0.00001 0.00002 66 3S -0.00094 -1.18338 -1.15045 0.46627 -1.86939 67 3PX -0.65021 0.15111 0.89290 1.19462 -1.63123 68 3PY -1.48950 -1.08017 0.65410 -0.52254 0.96748 69 3PZ -0.00006 -0.00005 0.00005 -0.00005 0.00001 70 4XX 0.00067 -0.00015 -0.02008 0.00674 -0.02217 71 4YY -0.00068 -0.01395 0.00637 -0.00816 0.00764 72 4ZZ -0.00001 -0.00972 -0.00946 0.00636 -0.03225 73 4XY 0.00072 0.01448 -0.00726 -0.00925 0.00770 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00001 -0.00594 0.02342 0.03213 -0.03223 77 2S -0.00001 -0.00325 0.01271 0.01521 0.03412 78 2PX -0.15483 -0.20552 -0.06745 -0.01394 -0.08290 79 2PY -0.01739 -0.05624 0.12320 0.12330 -0.12125 80 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 81 3S -0.00006 0.19028 -0.74929 -0.97134 0.73408 82 3PX -0.78084 -0.62679 -0.20376 -0.10077 -0.38632 83 3PY -0.08764 -0.16780 0.35942 0.89657 -0.62961 84 3PZ 0.00002 0.00001 0.00000 0.00002 0.00000 85 4XX -0.00499 -0.01062 0.02502 -0.01722 0.03193 86 4YY 0.00499 0.00256 0.00681 0.03620 -0.03749 87 4ZZ 0.00000 -0.00342 0.01339 0.03854 -0.01888 88 4XY 0.02533 0.01989 0.00785 -0.00699 -0.01078 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00001 -0.01736 -0.01682 0.03216 0.02813 92 2S -0.00002 -0.00939 -0.00911 0.01524 -0.02985 93 2PX 0.06226 -0.14880 -0.02323 0.11370 0.14698 94 2PY 0.14265 -0.10032 0.18008 -0.04971 0.09379 95 2PZ -0.00001 0.00000 -0.00001 0.00001 0.00001 96 3S -0.00016 0.55510 0.53802 -0.97164 -0.64010 97 3PX 0.31423 -0.44293 -0.05977 0.82717 0.74014 98 3PY 0.71951 -0.31064 0.54400 -0.36123 0.42458 99 3PZ -0.00003 0.00002 -0.00002 0.00002 0.00002 100 4XX -0.01650 0.00307 -0.01625 0.02817 0.03990 101 4YY 0.01650 -0.02663 -0.00662 -0.00913 -0.03504 102 4ZZ 0.00001 -0.00993 -0.00960 0.03856 0.01645 103 4XY -0.01765 0.00381 -0.01694 -0.02319 -0.00360 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.02322 -0.00657 0.03220 0.00408 107 2S 0.00001 0.01255 -0.00355 0.01520 -0.00436 108 2PX 0.09234 -0.13885 -0.09472 -0.10014 -0.15424 109 2PY -0.12528 -0.02883 0.18989 -0.07382 0.18533 110 2PZ 0.00001 0.00000 0.00000 0.00002 0.00001 111 3S 0.00003 -0.74271 0.21012 -0.97310 -0.09244 112 3PX 0.46599 -0.40979 -0.29267 -0.72714 -0.73565 113 3PY -0.63194 -0.07774 0.57605 -0.53614 0.87338 114 3PZ 0.00002 0.00000 -0.00001 0.00002 0.00001 115 4XX 0.02149 0.00781 -0.02092 0.01761 0.04184 116 4YY -0.02148 0.02375 0.01199 0.00141 -0.04113 117 4ZZ 0.00000 0.01324 -0.00374 0.03857 0.00237 118 4XY -0.00767 -0.00966 0.00941 0.03022 -0.00994 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.34564 0.42107 0.45497 0.45498 0.47911 1 1 H 1S -0.00938 0.00000 0.20877 -0.23113 0.00003 2 2S -0.69387 -0.00001 0.62282 -0.68937 0.00008 3 3PX 0.00174 0.00000 0.01414 -0.01324 0.00000 4 3PY -0.00627 0.00000 -0.00290 0.00874 0.00000 5 3PZ 0.00000 0.01140 0.00000 0.00000 -0.00223 6 2 H 1S -0.07954 -0.00001 0.07020 0.01503 -0.00001 7 2S 0.32683 0.00007 0.10020 0.02138 0.00000 8 3PX 0.00656 0.00000 -0.00770 -0.02176 0.00000 9 3PY 0.00841 0.00000 -0.01430 0.02420 0.00000 10 3PZ 0.00000 -0.01311 0.00000 0.00000 0.00316 11 3 H 1S -0.00621 0.00003 0.09571 0.29633 -0.00007 12 2S -0.45938 0.00002 0.28558 0.88437 -0.00015 13 3PX -0.00605 0.00000 0.00310 -0.00347 0.00000 14 3PY 0.00205 0.00000 0.00686 0.01978 0.00000 15 3PZ 0.00000 0.01140 0.00000 0.00000 0.00322 16 4 H 1S 0.04785 0.00000 -0.04816 0.05325 -0.00001 17 2S -0.19726 0.00003 -0.06873 0.07602 0.00000 18 3PX -0.00225 0.00000 0.00061 0.01910 0.00000 19 3PY -0.02061 0.00000 0.02656 0.01589 0.00000 20 3PZ 0.00000 -0.01311 0.00000 0.00000 0.00709 21 5 H 1S 0.01553 -0.00002 -0.30456 -0.06529 0.00001 22 2S 1.15474 -0.00004 -0.90841 -0.19485 0.00002 23 3PX 0.00508 0.00000 0.01708 0.00121 0.00000 24 3PY 0.00465 0.00000 0.01155 0.00581 0.00000 25 3PZ 0.00000 0.01140 0.00000 0.00000 -0.00099 26 6 H 1S 0.03173 0.00000 -0.02210 -0.06833 0.00000 27 2S -0.13049 -0.00002 -0.03154 -0.09762 -0.00001 28 3PX -0.02298 0.00000 0.03184 -0.00852 0.00000 29 3PY 0.00154 0.00000 -0.00107 -0.01534 0.00000 30 3PZ 0.00000 -0.01310 0.00000 0.00000 -0.01026 31 7 B 1S -0.09361 -0.00001 -0.00842 -0.00180 0.00000 32 2S 0.00737 -0.00002 -0.75453 -0.16168 0.00002 33 2PX -0.30924 -0.00004 -0.39483 -0.19121 0.00004 34 2PY -0.19333 -0.00003 -0.33681 0.07218 -0.00002 35 2PZ -0.00001 0.67326 -0.00009 0.00000 0.28186 36 3S 2.31485 0.00014 1.35694 0.29069 -0.00006 37 3PX -1.90183 0.00005 1.29565 0.39797 -0.00007 38 3PY -1.34687 0.00002 1.00727 0.05342 0.00005 39 3PZ 0.00010 -0.59888 0.00006 -0.00003 -0.34448 40 4XX 0.01331 -0.00001 -0.07136 -0.04661 0.00001 41 4YY 0.00468 0.00000 -0.06778 0.01678 0.00000 42 4ZZ 0.03999 0.00000 0.01758 0.00377 0.00000 43 4XY 0.02099 0.00000 -0.03291 0.00413 0.00000 44 4XZ 0.00000 0.00637 0.00001 0.00000 -0.00661 45 4YZ 0.00000 0.00471 0.00000 0.00000 -0.01576 46 8 B 1S 0.03732 0.00001 0.00264 0.00819 -0.00001 47 2S -0.00321 0.00006 0.23709 0.73402 -0.00016 48 2PX -0.20342 0.00001 0.18400 0.00264 0.00002 49 2PY -0.16849 -0.00006 -0.14303 -0.50660 0.00005 50 2PZ -0.00002 0.67344 -0.00004 -0.00018 -0.91272 51 3S -0.92188 -0.00022 -0.42633 -1.32015 0.00038 52 3PX -0.25376 -0.00002 -0.24438 -0.11790 -0.00003 53 3PY -0.96181 0.00004 0.49153 1.59379 -0.00017 54 3PZ 0.00010 -0.59906 0.00001 0.00014 1.11565 55 4XX 0.00146 0.00001 0.02012 0.03918 -0.00001 56 4YY -0.00863 0.00001 0.02360 0.09619 -0.00003 57 4ZZ -0.01592 -0.00001 -0.00552 -0.01711 0.00001 58 4XY 0.01297 0.00000 -0.03655 0.00417 0.00000 59 4XZ 0.00000 0.00088 0.00000 0.00000 0.00728 60 4YZ 0.00000 -0.00787 0.00000 -0.00002 -0.04704 61 9 B 1S 0.05631 0.00000 0.00577 -0.00640 0.00001 62 2S -0.00470 0.00002 0.51722 -0.57248 0.00008 63 2PX -0.27739 0.00000 -0.27307 0.40715 -0.00006 64 2PY -0.08936 0.00000 0.26131 -0.04944 -0.00004 65 2PZ -0.00003 0.67309 0.00000 0.00006 0.63123 66 3S -1.39176 -0.00002 -0.93027 1.02978 -0.00021 67 3PX -1.40925 -0.00002 0.97201 -1.19402 0.00012 68 3PY 0.27286 -0.00002 -0.58446 0.37681 0.00005 69 3PZ 0.00006 -0.59865 -0.00003 -0.00007 -0.77152 70 4XX -0.00674 0.00000 0.04317 -0.08287 0.00001 71 4YY -0.00410 0.00001 0.05220 -0.02272 0.00001 72 4ZZ -0.02403 0.00000 -0.01205 0.01335 0.00000 73 4XY 0.01622 -0.00001 -0.03477 0.00098 0.00000 74 4XZ 0.00000 -0.00727 0.00000 0.00000 0.02742 75 4YZ 0.00000 0.00318 0.00000 0.00000 -0.01937 76 10 N 1S 0.01391 0.00000 0.00152 0.00470 0.00000 77 2S -0.01478 -0.00001 -0.03013 -0.09325 0.00002 78 2PX -0.22655 -0.00001 -0.05419 0.00628 0.00000 79 2PY 0.02286 0.00002 0.02349 0.09225 -0.00002 80 2PZ 0.00000 -0.01345 0.00000 0.00001 0.05019 81 3S -0.31620 0.00002 0.10745 0.33293 -0.00003 82 3PX -1.07505 -0.00003 -0.11662 0.04906 -0.00001 83 3PY 0.13207 0.00000 -0.04298 -0.08701 -0.00001 84 3PZ -0.00001 0.11944 0.00000 0.00001 0.08940 85 4XX -0.00351 0.00001 0.00669 0.02110 0.00000 86 4YY 0.00591 0.00000 -0.01003 -0.03142 0.00001 87 4ZZ 0.00813 0.00000 -0.00428 -0.01325 0.00000 88 4XY -0.04743 0.00000 0.00283 0.00670 0.00000 89 4XZ 0.00000 0.00300 0.00000 0.00000 -0.00683 90 4YZ 0.00000 -0.02675 0.00000 0.00000 -0.03170 91 11 N 1S 0.02100 0.00000 0.00330 -0.00366 0.00000 92 2S -0.02225 0.00000 -0.06565 0.07268 -0.00001 93 2PX -0.01144 -0.00002 0.04272 -0.07942 0.00002 94 2PY -0.20716 -0.00002 -0.06222 -0.00469 0.00001 95 2PZ -0.00001 -0.01353 0.00001 0.00000 -0.03468 96 3S -0.47801 0.00001 0.23451 -0.25950 0.00003 97 3PX -0.02060 -0.00004 -0.09702 0.03176 0.00001 98 3PY -0.99513 -0.00006 -0.06026 -0.10662 0.00003 99 3PZ -0.00001 0.11955 0.00000 -0.00001 -0.06181 100 4XX -0.00911 0.00000 -0.01620 0.01855 0.00000 101 4YY 0.01275 0.00000 0.00892 -0.01050 0.00000 102 4ZZ 0.01230 0.00000 -0.00932 0.01033 0.00000 103 4XY -0.04426 0.00000 0.01637 -0.01746 0.00001 104 4XZ 0.00000 -0.02469 0.00000 0.00001 0.03358 105 4YZ 0.00000 0.01078 0.00000 0.00000 0.02383 106 12 N 1S -0.03483 0.00000 -0.00482 -0.00103 0.00000 107 2S 0.03697 0.00001 0.09576 0.02052 0.00000 108 2PX 0.08005 0.00003 0.06847 0.04735 -0.00002 109 2PY 0.09409 0.00001 0.06455 -0.03049 0.00002 110 2PZ 0.00000 -0.01350 0.00000 0.00000 -0.01549 111 3S 0.79251 0.00000 -0.34193 -0.07344 0.00002 112 3PX 0.42712 0.00004 -0.09185 0.05722 -0.00002 113 3PY 0.48105 -0.00002 -0.03471 -0.11194 0.00002 114 3PZ -0.00001 0.11949 0.00000 -0.00001 -0.02758 115 4XX -0.00843 -0.00001 0.01335 0.00341 0.00000 116 4YY 0.00242 0.00000 -0.00274 -0.00113 0.00000 117 4ZZ -0.02036 0.00000 0.01361 0.00292 0.00000 118 4XY -0.03958 0.00001 0.03051 0.00635 -0.00001 119 4XZ 0.00000 0.02168 0.00000 -0.00001 -0.03470 120 4YZ 0.00000 0.01598 0.00000 0.00000 0.03107 41 42 43 44 45 V V V V V Eigenvalues -- 0.47914 0.50085 0.55302 0.55305 0.63676 1 1 H 1S -0.00001 -0.25286 -0.00776 0.01250 0.15065 2 2S -0.00003 -0.28063 -0.10766 0.17459 0.01830 3 3PX 0.00000 -0.00729 -0.00206 -0.00760 0.00165 4 3PY 0.00000 0.00319 -0.01243 -0.00488 -0.00071 5 3PZ -0.00243 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 -0.21800 0.06506 0.12063 -0.19149 7 2S 0.00003 -0.02051 0.14482 0.26769 0.13920 8 3PX 0.00000 0.01709 -0.01026 -0.01658 0.00028 9 3PY 0.00000 0.01261 -0.00544 -0.01338 0.00024 10 3PZ -0.01001 0.00000 0.00000 0.00000 0.00001 11 3 H 1S 0.00000 -0.25290 0.01461 0.00042 0.15067 12 2S 0.00000 -0.28071 0.20457 0.00589 0.01863 13 3PX 0.00000 0.00089 0.00105 -0.01423 -0.00021 14 3PY 0.00000 -0.00791 -0.00580 -0.00176 0.00179 15 3PZ -0.00071 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00001 -0.21800 0.07175 -0.11672 -0.19146 17 2S -0.00002 -0.02051 0.15955 -0.25915 0.13903 18 3PX 0.00000 -0.01947 0.01227 -0.01847 -0.00033 19 3PY 0.00000 0.00850 -0.00357 0.00917 0.00013 20 3PZ 0.00775 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00003 -0.25280 -0.00704 -0.01283 0.15066 22 2S 0.00007 -0.28032 -0.09761 -0.18033 0.01806 23 3PX 0.00000 0.00640 0.00524 -0.00821 -0.00144 24 3PY 0.00000 0.00473 -0.01181 0.00242 -0.00106 25 3PZ 0.00315 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00001 -0.21797 -0.13711 -0.00380 -0.19139 27 2S 0.00000 -0.02034 -0.30427 -0.00866 0.13905 28 3PX 0.00000 0.00237 0.00265 0.00199 0.00005 29 3PY 0.00000 -0.02110 -0.02404 -0.00045 -0.00035 30 3PZ 0.00226 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 -0.00500 0.01055 0.01952 0.08315 32 2S 0.00006 -0.50163 -0.35009 -0.64681 -0.48414 33 2PX 0.00000 -0.26679 0.52226 -0.05870 0.32003 34 2PY 0.00003 -0.19644 -0.51227 0.44185 0.23603 35 2PZ -0.89135 -0.00002 0.00000 0.00001 -0.00001 36 3S -0.00014 0.92039 0.31836 0.58684 0.39630 37 3PX -0.00004 0.57540 -0.55487 0.33862 -0.43774 38 3PY -0.00007 0.42421 0.78618 -0.39628 -0.32288 39 3PZ 1.08954 0.00001 0.00000 -0.00002 0.00001 40 4XX 0.00001 -0.06363 0.08228 -0.07213 0.04016 41 4YY 0.00000 -0.02445 -0.10010 0.03922 0.04567 42 4ZZ 0.00000 0.00381 -0.00989 -0.01827 -0.07303 43 4XY 0.00000 -0.07309 -0.04347 -0.00027 -0.01024 44 4XZ 0.03902 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.02533 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 -0.00501 -0.02216 -0.00062 0.08316 47 2S 0.00000 -0.50197 0.73512 0.02060 -0.48432 48 2PX -0.00001 -0.03711 -0.00450 -0.81629 0.04413 49 2PY 0.00000 0.32943 0.24535 -0.08485 -0.39537 50 2PZ 0.20175 0.00004 0.00002 0.00000 0.00000 51 3S 0.00000 0.92147 -0.66735 -0.01864 0.39665 52 3PX 0.00003 0.08000 -0.03519 1.08611 -0.06070 53 3PY 0.00000 -0.71082 0.03809 0.12348 0.54146 54 3PZ -0.24659 -0.00001 -0.00004 0.00001 -0.00002 55 4XX 0.00000 0.02055 0.00092 -0.02476 0.05202 56 4YY 0.00000 -0.10869 0.03649 0.02582 0.03378 57 4ZZ 0.00000 0.00384 0.02076 0.00058 -0.07304 58 4XY 0.00000 0.01699 -0.00837 0.12557 0.00244 59 4XZ 0.00775 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.01145 0.00001 0.00000 0.00000 -0.00001 61 9 B 1S 0.00000 -0.00501 0.01164 -0.01890 0.08316 62 2S -0.00002 -0.50146 -0.38578 0.62639 -0.48421 63 2PX 0.00000 0.30387 -0.39721 0.01856 -0.36440 64 2PY -0.00004 -0.13247 -0.58936 -0.47773 0.15951 65 2PZ 0.68973 0.00001 -0.00001 0.00000 -0.00001 66 3S 0.00004 0.92036 0.35006 -0.56835 0.39594 67 3PX 0.00000 -0.65571 0.35199 0.26256 0.49862 68 3PY 0.00006 0.28616 0.86241 0.51085 -0.21788 69 3PZ -0.84301 0.00000 0.00003 0.00001 0.00000 70 4XX 0.00000 -0.08909 0.05317 0.06988 0.03655 71 4YY 0.00000 0.00099 -0.07280 -0.03799 0.04925 72 4ZZ 0.00000 0.00384 -0.01092 0.01770 -0.07306 73 4XY 0.00000 0.05611 0.08309 0.03225 0.00785 74 4XZ 0.03541 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00869 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 -0.01481 -0.05579 -0.00156 -0.03827 77 2S 0.00000 0.06859 0.19349 0.00540 0.27907 78 2PX 0.00001 0.00573 0.01234 -0.00944 0.03480 79 2PY 0.00000 -0.05086 -0.10715 -0.00409 -0.30903 80 2PZ -0.01106 -0.00001 -0.00002 -0.00001 -0.00002 81 3S -0.00001 0.01269 -0.36312 -0.01022 -0.50672 82 3PX 0.00000 0.00442 0.01150 0.14373 -0.03683 83 3PY 0.00000 -0.03902 -0.14021 0.01225 0.32718 84 3PZ -0.01980 0.00000 0.00000 0.00000 0.00001 85 4XX 0.00000 0.03185 -0.11767 -0.00532 -0.02101 86 4YY 0.00000 -0.04373 -0.02962 0.00120 -0.02958 87 4ZZ 0.00000 0.03480 0.09234 0.00259 0.09797 88 4XY 0.00000 0.00994 -0.01187 0.00986 0.00113 89 4XZ -0.04717 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00153 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 -0.01483 0.02922 -0.04751 -0.03828 92 2S 0.00001 0.06862 -0.10132 0.16478 0.27917 93 2PX 0.00001 -0.04689 0.04838 -0.08625 -0.28510 94 2PY 0.00000 0.02052 -0.03027 0.03204 0.12438 95 2PZ -0.03785 0.00001 -0.00001 0.00000 0.00001 96 3S -0.00002 0.01248 0.19041 -0.30934 -0.50706 97 3PX 0.00000 -0.03597 0.11660 -0.07949 0.30186 98 3PY 0.00001 0.01592 0.08287 0.11725 -0.13179 99 3PZ -0.06761 0.00000 0.00001 0.00000 -0.00001 100 4XX 0.00000 -0.03230 0.02813 -0.03308 -0.02831 101 4YY 0.00000 0.02033 0.04907 -0.09241 -0.02233 102 4ZZ 0.00000 0.03484 -0.04838 0.07866 0.09802 103 4XY 0.00000 0.03281 0.02613 -0.02893 0.00370 104 4XZ 0.00836 0.00000 0.00000 0.00000 0.00000 105 4YZ -0.03888 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 -0.01482 0.02651 0.04909 -0.03829 107 2S -0.00001 0.06858 -0.09192 -0.17023 0.27914 108 2PX 0.00001 0.04116 -0.03614 -0.07912 0.25023 109 2PY 0.00001 0.03038 -0.03730 -0.05259 0.18469 110 2PZ 0.04898 0.00002 -0.00002 -0.00002 0.00004 111 3S 0.00001 0.01262 0.17290 0.31941 -0.50697 112 3PX 0.00000 0.03154 -0.12902 -0.05895 -0.26515 113 3PY -0.00001 0.02343 0.06253 -0.12870 -0.19517 114 3PZ 0.08733 -0.00001 0.00000 0.00000 -0.00003 115 4XX 0.00000 -0.01740 0.03629 0.04894 -0.02660 116 4YY 0.00000 0.00547 0.03376 0.08069 -0.02406 117 4ZZ 0.00000 0.03483 -0.04390 -0.08125 0.09800 118 4XY 0.00000 -0.04273 -0.02648 -0.04243 -0.00487 119 4XZ 0.01560 0.00001 0.00000 0.00000 0.00000 120 4YZ 0.02941 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 V V V V V Eigenvalues -- 0.67010 0.76387 0.76397 0.79017 0.79019 1 1 H 1S 0.00006 -0.09315 -0.03406 0.00000 -0.00002 2 2S -0.00015 2.36724 0.86488 -0.00005 0.00037 3 3PX -0.01285 0.01957 0.00845 0.00000 0.00000 4 3PY -0.02943 -0.00969 -0.00058 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.01713 -0.00521 6 2 H 1S -0.00009 -0.00308 -0.01701 -0.00001 -0.00001 7 2S 0.00012 0.01025 0.05705 -0.00001 0.00001 8 3PX 0.02862 -0.02022 -0.02080 0.00000 0.00000 9 3PY -0.03880 0.01881 -0.02124 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 -0.00869 -0.00814 11 3 H 1S 0.00004 0.07602 -0.06377 0.00000 -0.00001 12 2S -0.00003 -1.93246 1.61759 0.00020 -0.00020 13 3PX 0.03191 0.00392 0.00066 0.00000 0.00000 14 3PY 0.00358 -0.01747 0.01507 0.00000 0.00000 15 3PZ 0.00000 -0.00001 0.00000 -0.00405 0.01743 16 4 H 1S -0.00009 0.01618 0.00595 0.00000 0.00000 17 2S 0.00008 -0.05436 -0.01969 0.00001 0.00001 18 3PX 0.01930 -0.02187 -0.01973 0.00000 0.00000 19 3PY 0.04419 0.01986 -0.01961 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.01139 -0.00347 21 5 H 1S 0.00006 0.01708 0.09764 -0.00001 -0.00002 22 2S 0.00021 -0.43398 -2.48236 -0.00007 0.00020 23 3PX -0.01906 0.00499 0.01808 0.00000 0.00000 24 3PY 0.02584 -0.00004 0.01399 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 -0.01307 -0.01223 26 6 H 1S -0.00007 -0.01341 0.01102 0.00000 -0.00002 27 2S -0.00001 0.04508 -0.03719 0.00000 0.00001 28 3PX -0.04791 -0.02012 -0.01885 0.00000 0.00000 29 3PY -0.00538 0.02068 -0.02137 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 -0.00269 0.01159 31 7 B 1S 0.00002 0.00409 0.02347 0.00000 0.00000 32 2S -0.00017 0.17654 1.00880 0.00004 0.00007 33 2PX -0.42392 -0.33397 -0.37263 0.00001 -0.00003 34 2PY 0.57489 0.29969 -0.37045 -0.00002 0.00004 35 2PZ 0.00002 0.00002 0.00000 0.05008 0.04691 36 3S 0.00009 -0.43903 -2.50760 -0.00016 -0.00006 37 3PX 0.16211 1.21686 3.46172 0.00009 -0.00011 38 3PY -0.22055 -0.34442 2.77098 0.00017 -0.00024 39 3PZ -0.00001 -0.00002 -0.00007 -0.31065 -0.29068 40 4XX -0.08172 0.00191 0.04328 0.00000 0.00000 41 4YY 0.08174 -0.00324 -0.05088 -0.00002 0.00001 42 4ZZ -0.00002 -0.00045 -0.00261 0.00001 0.00000 43 4XY 0.02916 0.03209 0.17193 0.00000 -0.00002 44 4XZ 0.00000 0.00001 0.00000 -0.00772 0.01811 45 4YZ 0.00000 0.00000 -0.00001 0.02082 -0.01495 46 8 B 1S 0.00002 0.01828 -0.01532 0.00000 0.00001 47 2S -0.00001 0.78548 -0.65719 -0.00003 0.00023 48 2PX 0.71000 -0.32975 -0.30207 -0.00002 -0.00003 49 2PY 0.07970 0.37011 -0.37473 -0.00003 0.00008 50 2PZ 0.00002 -0.00003 0.00000 0.01554 -0.06685 51 3S -0.00006 -1.95269 1.63388 0.00015 -0.00043 52 3PX -0.27210 1.03215 0.45076 0.00002 0.00008 53 3PY -0.03054 -3.35514 2.95572 0.00034 -0.00044 54 3PZ -0.00001 0.00013 -0.00010 -0.09635 0.41447 55 4XX 0.01900 -0.12236 0.10075 0.00002 0.00000 56 4YY -0.01897 0.11640 -0.09583 -0.00001 0.00001 57 4ZZ -0.00002 -0.00197 0.00171 0.00000 0.00000 58 4XY -0.09633 -0.02696 0.03105 0.00000 -0.00001 59 4XZ 0.00002 -0.00002 -0.00001 -0.03003 -0.00794 60 4YZ 0.00000 0.00001 0.00000 -0.00529 0.00734 61 9 B 1S 0.00004 -0.02238 -0.00816 0.00000 0.00000 62 2S -0.00025 -0.96176 -0.35135 0.00007 0.00003 63 2PX -0.28606 -0.39296 -0.33363 0.00002 -0.00001 64 2PY -0.65467 0.33875 -0.31142 -0.00004 0.00003 65 2PZ -0.00004 0.00002 -0.00003 -0.06568 0.02002 66 3S 0.00023 2.39052 0.87333 -0.00007 0.00014 67 3PX 0.10962 3.73237 1.79587 -0.00007 0.00049 68 3PY 0.25101 -2.00997 0.25563 0.00005 -0.00029 69 3PZ 0.00001 -0.00004 0.00001 0.40714 -0.12380 70 4XX 0.06279 -0.09909 -0.03167 0.00000 -0.00001 71 4YY -0.06275 0.10633 0.03431 0.00002 0.00003 72 4ZZ -0.00004 0.00242 0.00090 -0.00001 0.00000 73 4XY 0.06717 0.12462 0.05044 -0.00001 0.00002 74 4XZ 0.00000 0.00000 0.00001 0.00371 -0.01418 75 4YZ -0.00001 0.00002 -0.00001 -0.01154 -0.02642 76 10 N 1S -0.00002 0.01919 -0.01606 0.00000 0.00001 77 2S 0.00009 -0.10824 0.09072 0.00001 -0.00003 78 2PX -0.33737 -0.19941 -0.26580 0.00002 -0.00002 79 2PY -0.03800 -0.14437 0.07238 0.00001 -0.00002 80 2PZ 0.00001 0.00009 -0.00001 0.18691 -0.80356 81 3S -0.00016 -0.66402 0.55531 0.00005 -0.00015 82 3PX -0.22572 0.39096 0.62367 -0.00002 0.00004 83 3PY -0.02525 0.73805 -0.51121 -0.00006 0.00018 84 3PZ -0.00001 -0.00009 0.00000 -0.24364 1.04737 85 4XX 0.01528 0.00046 0.03100 0.00000 0.00000 86 4YY -0.01533 -0.06158 0.02014 0.00000 -0.00002 87 4ZZ 0.00004 0.02272 -0.01899 0.00000 0.00000 88 4XY -0.07773 -0.07418 -0.09694 0.00000 0.00000 89 4XZ 0.00000 -0.00001 -0.00001 -0.01108 -0.00720 90 4YZ 0.00000 0.00000 0.00000 -0.01043 0.03873 91 11 N 1S 0.00000 -0.02352 -0.00859 0.00000 0.00000 92 2S 0.00004 0.13261 0.04851 0.00000 0.00001 93 2PX 0.13582 0.18212 -0.07562 -0.00001 0.00002 94 2PY 0.31110 0.04551 -0.30905 -0.00006 0.00003 95 2PZ -0.00003 -0.00008 0.00009 -0.78936 0.23998 96 3S -0.00017 0.81299 0.29719 -0.00003 0.00004 97 3PX 0.09109 -0.87564 -0.00754 0.00004 -0.00006 98 3PY 0.20820 0.10761 0.75501 0.00012 -0.00006 99 3PZ 0.00001 0.00009 -0.00010 1.02885 -0.31281 100 4XX 0.05064 0.07793 -0.05610 -0.00001 0.00001 101 4YY -0.05065 -0.00314 0.08349 0.00001 0.00000 102 4ZZ 0.00002 -0.02781 -0.01019 0.00000 -0.00001 103 4XY 0.05420 0.01264 -0.08587 0.00000 0.00001 104 4XZ 0.00000 0.00000 0.00000 0.03392 -0.01556 105 4YZ 0.00000 0.00000 0.00000 -0.01878 -0.00627 106 12 N 1S -0.00002 0.00431 0.02466 0.00000 0.00000 107 2S 0.00012 -0.02432 -0.13916 -0.00002 -0.00002 108 2PX 0.20158 -0.17330 0.15962 0.00002 -0.00001 109 2PY -0.27312 0.28076 0.04621 0.00003 0.00005 110 2PZ 0.00001 -0.00006 0.00003 0.60250 0.56368 111 3S -0.00006 -0.14925 -0.85235 -0.00005 -0.00003 112 3PX 0.13485 0.30413 -0.78867 -0.00010 -0.00001 113 3PY -0.18289 -0.67331 -0.42440 -0.00009 -0.00014 114 3PZ -0.00001 0.00006 -0.00006 -0.78532 -0.73473 115 4XX -0.06597 0.09401 -0.06313 -0.00001 0.00001 116 4YY 0.06596 -0.10776 -0.01537 0.00000 -0.00001 117 4ZZ 0.00003 0.00511 0.02916 0.00000 -0.00001 118 4XY 0.02353 -0.04038 -0.01623 0.00000 -0.00001 119 4XZ -0.00001 0.00001 0.00000 0.01863 0.02761 120 4YZ 0.00001 -0.00001 0.00000 0.02436 0.00902 51 52 53 54 55 V V V V V Eigenvalues -- 0.83802 0.83803 0.87429 0.88028 0.88494 1 1 H 1S -0.09597 0.29037 -0.26862 -0.00020 -0.19592 2 2S 0.44075 -1.33340 1.68044 0.00118 1.09406 3 3PX 0.00330 -0.04488 0.03711 0.00002 0.00379 4 3PY -0.02978 0.01023 -0.01621 -0.00001 -0.00165 5 3PZ -0.00001 0.00000 0.00002 -0.04353 0.00001 6 2 H 1S 0.36959 0.41475 -0.38444 -0.00020 0.20894 7 2S -0.96712 -1.08514 0.58910 0.00013 -0.84288 8 3PX -0.06787 -0.08912 0.03618 0.00000 -0.07964 9 3PY -0.06355 -0.05371 0.02668 0.00000 -0.05872 10 3PZ 0.00001 0.00001 -0.00001 0.01187 0.00000 11 3 H 1S 0.29943 -0.06192 -0.26848 -0.00038 -0.19577 12 2S -1.37488 0.28419 1.68058 0.00196 1.09312 13 3PX -0.00030 -0.02769 -0.00453 0.00000 -0.00046 14 3PY -0.04697 0.00660 0.04024 0.00004 0.00410 15 3PZ 0.00000 0.00000 0.00002 -0.04353 0.00001 16 4 H 1S 0.17449 -0.52732 -0.38430 -0.00020 0.20924 17 2S -0.45666 1.37978 0.58824 0.00021 -0.84394 18 3PX 0.03444 -0.12256 -0.04113 -0.00001 0.09076 19 3PY -0.03010 0.04855 0.01797 0.00001 -0.03963 20 3PZ 0.00000 -0.00001 -0.00001 0.01187 0.00000 21 5 H 1S -0.20338 -0.22834 -0.26950 -0.00003 -0.19653 22 2S 0.93417 1.04852 1.68383 0.00053 1.09538 23 3PX -0.01337 -0.03942 -0.03266 -0.00001 -0.00336 24 3PY -0.03524 -0.00647 -0.02409 0.00000 -0.00248 25 3PZ 0.00000 0.00000 0.00003 -0.04353 0.00001 26 6 H 1S -0.54384 0.11269 -0.38423 -0.00020 0.20949 27 2S 1.42302 -0.29487 0.58803 0.00028 -0.84484 28 3PX 0.01224 -0.01729 0.00501 0.00000 -0.01106 29 3PY -0.13535 0.02638 -0.04459 -0.00002 0.09850 30 3PZ 0.00000 0.00000 -0.00001 0.01186 0.00000 31 7 B 1S -0.03008 -0.03380 0.01518 0.00003 0.02368 32 2S 0.21905 0.24573 0.65397 0.00041 0.50277 33 2PX 0.14876 0.16472 0.21852 0.00003 -0.06862 34 2PY 0.10734 0.12363 0.16114 0.00003 -0.05057 35 2PZ 0.00000 -0.00001 0.00000 -0.02516 0.00000 36 3S -0.86256 -0.96861 -1.64533 -0.00055 -0.30326 37 3PX -0.40081 -0.85523 -1.15320 -0.00037 -0.91917 38 3PY -0.71738 -0.25508 -0.85012 -0.00033 -0.67792 39 3PZ -0.00004 0.00001 0.00040 -0.54106 0.00015 40 4XX -0.10488 -0.06644 -0.07209 -0.00002 -0.01724 41 4YY -0.00718 -0.05943 0.02428 0.00005 0.02452 42 4ZZ 0.06607 0.07422 0.06542 0.00000 0.01878 43 4XY -0.07821 -0.10610 -0.18027 -0.00009 -0.07815 44 4XZ 0.00000 0.00000 0.00004 -0.05071 0.00000 45 4YZ 0.00000 -0.00001 0.00002 -0.03737 0.00001 46 8 B 1S 0.04432 -0.00917 0.01530 -0.00001 0.02377 47 2S -0.32239 0.06670 0.65330 0.00050 0.50250 48 2PX -0.03065 0.00373 0.03035 0.00004 -0.00957 49 2PY 0.26838 -0.05580 -0.26935 -0.00030 0.08507 50 2PZ -0.00002 0.00001 0.00002 -0.02513 0.00000 51 3S 1.27055 -0.26282 -1.64105 -0.00155 -0.29970 52 3PX 0.03122 -0.46774 -0.15935 -0.00024 -0.12687 53 3PY -1.10432 0.17634 1.42201 0.00168 1.13401 54 3PZ 0.00002 -0.00003 0.00021 -0.54109 0.00000 55 4XX -0.02944 0.01418 0.13550 0.00009 0.07286 56 4YY 0.19451 -0.04833 -0.18294 -0.00018 -0.06534 57 4ZZ -0.09732 0.02013 0.06517 0.00008 0.01861 58 4XY -0.03801 -0.03323 0.04195 0.00002 0.01822 59 4XZ 0.00001 0.00000 0.00000 -0.00702 0.00000 60 4YZ -0.00001 0.00000 -0.00001 0.06260 -0.00001 61 9 B 1S -0.01420 0.04296 0.01528 0.00001 0.02375 62 2S 0.10349 -0.31285 0.65377 0.00045 0.50222 63 2PX -0.08025 0.23964 -0.24828 -0.00015 0.07830 64 2PY 0.03235 -0.10550 0.10843 0.00007 -0.03416 65 2PZ 0.00000 -0.00001 0.00001 -0.02511 0.00000 66 3S -0.40728 1.23207 -1.64287 -0.00102 -0.30024 67 3PX 0.15074 -1.03561 1.31058 0.00091 1.04704 68 3PY -0.53676 0.29651 -0.57164 -0.00050 -0.45622 69 3PZ -0.00007 0.00000 0.00031 -0.54113 0.00008 70 4XX -0.07669 0.14858 -0.13463 -0.00010 -0.04431 71 4YY 0.02381 0.01144 0.08713 0.00007 0.05177 72 4ZZ 0.03118 -0.09436 0.06519 0.00004 0.01865 73 4XY 0.00500 -0.10450 0.13835 0.00008 0.06008 74 4XZ 0.00000 0.00000 -0.00003 0.05772 0.00000 75 4YZ 0.00000 0.00001 0.00001 -0.02522 0.00001 76 10 N 1S -0.03054 0.00632 0.00416 0.00001 0.02597 77 2S 0.19399 -0.04021 0.02815 0.00003 -0.09792 78 2PX -0.08765 -0.16999 -0.01537 0.00004 0.05436 79 2PY 0.44378 -0.11309 0.13458 0.00004 -0.48674 80 2PZ -0.00006 -0.00001 0.00040 -0.58044 0.00014 81 3S -0.23491 0.04872 -0.44256 -0.00029 -0.31578 82 3PX 0.14610 0.23736 -0.02816 -0.00017 -0.14591 83 3PY -0.82243 0.20047 0.25754 0.00025 1.30833 84 3PZ 0.00008 0.00002 -0.00064 0.96252 -0.00021 85 4XX 0.10597 -0.01963 0.05295 0.00004 0.00370 86 4YY -0.20505 0.04013 -0.12552 -0.00006 0.02697 87 4ZZ 0.08027 -0.01663 0.04921 0.00003 -0.02711 88 4XY 0.03839 -0.01985 0.02346 0.00001 -0.00306 89 4XZ 0.00000 0.00000 0.00000 0.00078 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00693 -0.00001 91 11 N 1S 0.00980 -0.02961 0.00416 0.00001 0.02596 92 2S -0.06219 0.18805 0.02812 0.00001 -0.09765 93 2PX -0.20312 0.37728 0.12394 0.00003 -0.44864 94 2PY -0.10333 -0.22839 -0.05470 0.00009 0.19553 95 2PZ -0.00006 0.00000 0.00035 -0.58042 0.00009 96 3S 0.07500 -0.22741 -0.44262 -0.00033 -0.31607 97 3PX 0.34565 -0.70771 0.23810 0.00023 1.20624 98 3PY 0.12219 0.39966 -0.10227 -0.00042 -0.52540 99 3PZ 0.00008 0.00000 -0.00058 0.96252 -0.00015 100 4XX 0.04335 -0.15519 -0.09852 -0.00006 0.02342 101 4YY -0.01157 0.05914 0.02591 0.00002 0.00729 102 4ZZ -0.02573 0.07782 0.04923 0.00003 -0.02706 103 4XY -0.05092 0.12804 0.07755 0.00004 -0.01004 104 4XZ 0.00000 -0.00001 0.00000 -0.00637 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00278 0.00000 106 12 N 1S 0.02076 0.02328 0.00414 0.00001 0.02594 107 2S -0.13175 -0.14790 0.02841 -0.00002 -0.09747 108 2PX 0.32882 0.20344 -0.10919 0.00000 0.39369 109 2PY 0.07050 0.30333 -0.08074 0.00006 0.29023 110 2PZ -0.00007 -0.00004 0.00031 -0.58036 0.00005 111 3S 0.15926 0.17911 -0.44262 -0.00036 -0.31637 112 3PX -0.57308 -0.40738 -0.20800 -0.00030 -1.05871 113 3PY -0.17797 -0.51845 -0.15284 -0.00041 -0.78017 114 3PZ 0.00010 0.00005 -0.00052 0.96245 -0.00010 115 4XX 0.05819 0.08016 -0.06335 -0.00004 0.01883 116 4YY 0.00915 -0.00463 -0.00922 0.00000 0.01182 117 4ZZ -0.05453 -0.06121 0.04926 0.00003 -0.02698 118 4XY 0.12183 0.13143 -0.10102 -0.00006 0.01299 119 4XZ -0.00001 -0.00001 0.00000 0.00560 -0.00001 120 4YZ 0.00000 -0.00001 0.00000 0.00414 -0.00001 56 57 58 59 60 V V V V V Eigenvalues -- 0.88911 0.88912 1.02090 1.07218 1.07221 1 1 H 1S -0.44934 -0.37441 0.00023 0.23333 -0.50722 2 2S 1.32575 1.10332 -0.00004 0.05187 -0.11330 3 3PX 0.03514 0.03114 0.00339 -0.01125 0.03035 4 3PY -0.01784 -0.01061 0.00779 0.01104 -0.01043 5 3PZ 0.00001 -0.00001 0.00000 0.00001 0.00000 6 2 H 1S 0.25127 -0.09221 -0.00005 0.04660 0.06580 7 2S -0.89067 0.32717 0.00000 -0.00073 -0.00117 8 3PX -0.05990 0.01999 -0.03458 -0.06539 0.01936 9 3PY -0.04282 0.01847 0.04693 0.06205 -0.06383 10 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 11 3 H 1S -0.10031 0.57640 0.00003 -0.55566 0.05190 12 2S 0.29683 -1.70040 0.00007 -0.12453 0.01168 13 3PX -0.00447 0.00503 -0.00844 -0.00335 0.00646 14 3PY 0.00834 -0.05022 -0.00095 0.03487 -0.00257 15 3PZ 0.00001 -0.00001 0.00000 -0.00002 0.00001 16 4 H 1S -0.20588 -0.17141 -0.00002 0.03354 -0.07345 17 2S 0.72833 0.60779 0.00024 -0.00069 0.00116 18 3PX -0.05596 -0.04506 -0.02334 0.05002 -0.00461 19 3PY 0.02222 0.02236 -0.05343 0.08600 0.05152 20 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 21 5 H 1S 0.54856 -0.20125 -0.00027 0.32314 0.45554 22 2S -1.61600 0.59241 0.00027 0.07209 0.10194 23 3PX 0.03792 -0.01617 0.00503 0.01342 0.02525 24 3PY 0.02950 -0.00776 -0.00686 0.01616 0.01417 25 3PZ 0.00001 -0.00001 0.00000 0.00000 -0.00001 26 6 H 1S -0.04591 0.26392 -0.00004 -0.08048 0.00742 27 2S 0.16198 -0.93439 0.00003 0.00150 -0.00016 28 3PX -0.00164 -0.00916 0.05786 0.01309 0.10738 29 3PY -0.01362 0.07665 0.00649 -0.02594 0.01462 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 31 7 B 1S 0.06499 -0.02388 0.00004 -0.03676 -0.05187 32 2S -0.34697 0.12701 0.00036 -0.43024 -0.60713 33 2PX -0.21368 0.07018 0.22558 -0.12545 0.12507 34 2PY -0.15202 0.06691 -0.30575 0.20523 -0.11925 35 2PZ 0.00002 0.00000 -0.00002 0.00001 -0.00002 36 3S 2.45216 -0.89994 0.00116 -0.80453 -1.13623 37 3PX 0.40264 -0.70300 0.96689 -0.46249 -0.13117 38 3PY 0.67361 0.50694 -1.31149 0.17264 -0.46231 39 3PZ 0.00007 -0.00010 -0.00004 0.00003 0.00002 40 4XX 0.14566 0.05506 -0.20559 0.03179 -0.02000 41 4YY 0.06404 -0.13204 0.20564 -0.10199 -0.07913 42 4ZZ -0.12715 0.04667 -0.00001 0.01786 0.02526 43 4XY 0.00881 -0.04186 0.07317 0.12504 0.19955 44 4XZ 0.00000 -0.00001 0.00002 0.00005 -0.00017 45 4YZ 0.00000 -0.00001 -0.00003 -0.00008 0.00017 46 8 B 1S -0.01180 0.06817 0.00000 0.06332 -0.00590 47 2S 0.06425 -0.36561 0.00000 0.74132 -0.06904 48 2PX -0.00726 -0.03298 -0.37773 0.02295 0.29083 49 2PY -0.04905 0.27354 -0.04246 0.03953 0.02930 50 2PZ 0.00000 -0.00004 -0.00001 -0.00003 0.00002 51 3S -0.44839 2.57645 -0.00022 1.38631 -0.12948 52 3PX -0.87591 -0.06389 -1.62007 0.09824 0.49602 53 3PY 0.03665 -0.77606 -0.18193 -0.45575 0.09937 54 3PZ 0.00007 -0.00007 -0.00003 0.00003 0.00001 55 4XX 0.00783 0.09407 0.04773 0.26662 -0.03356 56 4YY -0.04606 0.12613 -0.04774 -0.14557 0.02230 57 4ZZ 0.02323 -0.13361 0.00001 -0.03084 0.00287 58 4XY -0.11730 -0.02579 -0.24227 0.05843 0.03871 59 4XZ 0.00001 0.00000 -0.00004 -0.00011 0.00027 60 4YZ -0.00001 -0.00002 0.00000 0.00007 0.00001 61 9 B 1S -0.05312 -0.04438 -0.00002 -0.02654 0.05780 62 2S 0.28532 0.23661 -0.00011 -0.31056 0.67646 63 2PX -0.20017 -0.16012 0.15208 0.09314 0.07976 64 2PY 0.07832 0.08077 0.34820 0.25076 0.09932 65 2PZ 0.00000 0.00001 0.00003 0.00004 0.00000 66 3S -2.00860 -1.67343 -0.00118 -0.58078 1.26544 67 3PX 0.32049 0.72353 0.65194 0.36273 -0.30234 68 3PY -0.75471 0.42075 1.49318 0.34454 0.36403 69 3PZ 0.00008 -0.00010 0.00007 0.00003 0.00001 70 4XX -0.14689 -0.02051 0.15788 0.06125 -0.06430 71 4YY -0.02471 -0.12264 -0.15794 -0.11192 0.17472 72 4ZZ 0.10414 0.08681 0.00001 0.01290 -0.02812 73 4XY -0.03994 0.07543 0.16875 -0.04738 0.17694 74 4XZ -0.00001 0.00002 0.00001 0.00002 -0.00009 75 4YZ 0.00001 -0.00002 0.00003 0.00012 -0.00022 76 10 N 1S -0.00256 0.01487 0.00000 0.00007 0.00000 77 2S 0.03981 -0.23011 0.00005 -0.33928 0.03161 78 2PX 0.45032 0.10934 -0.38130 -0.06507 -0.45258 79 2PY 0.09781 -0.26122 -0.04283 0.19679 -0.06989 80 2PZ 0.00009 -0.00012 0.00002 0.00003 0.00001 81 3S -0.04998 0.28610 -0.00023 0.30539 -0.02865 82 3PX -1.49417 -0.32677 1.96456 0.20266 1.93715 83 3PY -0.26962 0.55567 0.22080 -0.17297 0.23612 84 3PZ -0.00014 0.00021 -0.00005 -0.00006 -0.00003 85 4XX 0.00920 -0.05508 -0.01674 -0.06122 -0.00269 86 4YY -0.01146 0.06795 0.01673 -0.07157 0.01503 87 4ZZ 0.01173 -0.06754 0.00001 -0.00036 0.00005 88 4XY 0.00479 -0.01581 0.08499 0.00551 0.04205 89 4XZ 0.00000 0.00000 -0.00001 -0.00005 0.00014 90 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 91 11 N 1S -0.01158 -0.00970 0.00000 0.00000 0.00005 92 2S 0.17934 0.14969 0.00025 0.14225 -0.30987 93 2PX 0.31340 0.01926 0.15374 -0.24493 0.09292 94 2PY 0.18840 -0.39832 0.35212 -0.34836 -0.24956 95 2PZ 0.00009 -0.00010 -0.00004 0.00002 0.00001 96 3S -0.22327 -0.18516 -0.00045 -0.12868 0.27962 97 3PX -0.81420 0.12028 -0.79199 0.78750 0.16401 98 3PY -0.71909 1.23584 -1.81362 1.59765 0.81917 99 3PZ -0.00014 0.00016 0.00010 -0.00008 -0.00004 100 4XX -0.03759 -0.03296 -0.05535 0.05458 -0.05292 101 4YY 0.02753 0.02466 0.05541 0.00109 -0.06833 102 4ZZ 0.05267 0.04388 0.00003 0.00017 -0.00037 103 4XY 0.04257 0.03355 -0.05921 0.02466 0.01696 104 4XZ 0.00000 0.00000 0.00001 -0.00001 -0.00007 105 4YZ 0.00000 0.00001 0.00002 0.00005 -0.00011 106 12 N 1S 0.01420 -0.00523 0.00000 -0.00001 -0.00004 107 2S -0.21935 0.08054 -0.00022 0.19719 0.27805 108 2PX 0.30395 0.18253 0.22790 0.31712 -0.02378 109 2PY 0.02498 -0.40813 -0.30926 -0.23172 0.31222 110 2PZ 0.00009 -0.00011 0.00002 0.00002 0.00001 111 3S 0.27165 -0.09947 0.00023 -0.17842 -0.25088 112 3PX -0.76745 -0.68997 -1.17435 -1.03978 0.54295 113 3PY 0.09215 1.28453 1.59259 1.21884 -1.00541 114 3PZ -0.00014 0.00017 -0.00005 -0.00006 0.00000 115 4XX 0.02321 -0.01035 0.07207 0.06891 0.03514 116 4YY -0.01100 0.00587 -0.07214 0.00825 0.07364 117 4ZZ -0.06433 0.02361 -0.00001 0.00025 0.00033 118 4XY 0.06636 -0.02368 -0.02574 -0.00660 0.01286 119 4XZ -0.00001 0.00000 0.00002 0.00005 -0.00010 120 4YZ -0.00001 0.00001 -0.00002 -0.00005 0.00011 61 62 63 64 65 V V V V V Eigenvalues -- 1.09347 1.11082 1.12903 1.20956 1.20960 1 1 H 1S 0.00038 0.54662 -0.00045 0.00002 -0.00005 2 2S 0.00017 -0.07473 0.00003 -0.00001 -0.00004 3 3PX -0.00002 -0.05836 0.00005 0.00000 0.00001 4 3PY 0.00001 0.02547 -0.00001 0.00001 0.00001 5 3PZ 0.00001 -0.00006 -0.07769 -0.14388 0.08159 6 2 H 1S -0.00006 -0.32832 0.00011 -0.00011 -0.00006 7 2S -0.00004 -0.09503 -0.00002 -0.00012 -0.00004 8 3PX -0.00005 0.00555 -0.00001 -0.00001 0.00001 9 3PY 0.00007 0.00405 -0.00001 0.00000 -0.00002 10 3PZ 0.00001 -0.00009 -0.09801 -0.03228 -0.01895 11 3 H 1S -0.00017 0.54682 -0.00039 -0.00002 0.00008 12 2S -0.00008 -0.07454 0.00008 -0.00002 0.00006 13 3PX -0.00001 0.00711 0.00000 0.00001 0.00001 14 3PY 0.00001 -0.06328 0.00004 0.00000 -0.00002 15 3PZ 0.00000 -0.00006 -0.07773 0.00128 -0.16539 16 4 H 1S 0.00010 -0.32830 0.00025 0.00010 -0.00005 17 2S 0.00008 -0.09504 0.00007 0.00009 0.00000 18 3PX 0.00000 -0.00632 0.00001 -0.00001 0.00000 19 3PY -0.00002 0.00270 -0.00001 0.00001 -0.00001 20 3PZ -0.00001 -0.00008 -0.09801 0.03256 -0.01845 21 5 H 1S -0.00020 0.54646 -0.00050 0.00000 -0.00002 22 2S -0.00009 -0.07486 -0.00002 0.00004 0.00000 23 3PX -0.00001 0.05123 -0.00005 0.00001 0.00000 24 3PY -0.00001 0.03779 -0.00003 -0.00001 0.00001 25 3PZ -0.00001 -0.00007 -0.07771 0.14259 0.08381 26 6 H 1S -0.00005 -0.32829 0.00042 0.00000 0.00009 27 2S -0.00004 -0.09519 0.00019 0.00002 0.00003 28 3PX -0.00006 0.00074 0.00000 0.00001 0.00000 29 3PY -0.00001 -0.00680 0.00000 0.00000 0.00000 30 3PZ -0.00001 -0.00007 -0.09799 -0.00030 0.03745 31 7 B 1S 0.00002 0.03123 -0.00003 -0.00001 0.00000 32 2S 0.00026 0.45695 -0.00043 -0.00010 0.00000 33 2PX -0.00007 -0.46825 0.00044 0.00006 0.00000 34 2PY 0.00009 -0.34560 0.00031 0.00001 0.00001 35 2PZ -0.00001 -0.00001 -0.01871 0.15781 0.09275 36 3S 0.00048 0.41497 -0.00029 -0.00001 0.00008 37 3PX 0.00016 -0.53328 0.00052 0.00002 -0.00014 38 3PY 0.00018 -0.39351 0.00048 -0.00014 0.00017 39 3PZ 0.00005 0.00016 0.19087 -0.19056 -0.11203 40 4XX -0.00001 0.06089 -0.00009 0.00001 0.00003 41 4YY 0.00003 0.07484 -0.00006 0.00000 -0.00001 42 4ZZ 0.00000 -0.07177 0.00009 -0.00001 -0.00002 43 4XY -0.00007 -0.02616 0.00002 0.00002 0.00000 44 4XZ -0.25478 -0.00027 -0.34189 0.50737 0.15638 45 4YZ 0.34526 -0.00022 -0.25228 0.24461 0.33607 46 8 B 1S 0.00002 0.03117 -0.00002 0.00000 0.00000 47 2S 0.00022 0.45633 -0.00030 0.00004 -0.00002 48 2PX -0.00022 -0.06502 0.00004 0.00001 0.00001 49 2PY -0.00002 0.57816 -0.00041 0.00002 0.00001 50 2PZ 0.00001 -0.00005 -0.01871 0.00142 -0.18303 51 3S 0.00041 0.41357 -0.00041 0.00007 -0.00009 52 3PX -0.00035 -0.07411 0.00011 0.00015 -0.00002 53 3PY -0.00024 0.65907 -0.00043 0.00000 0.00016 54 3PZ 0.00001 0.00009 0.19087 -0.00170 0.22101 55 4XX 0.00007 0.09075 -0.00008 0.00001 0.00001 56 4YY -0.00005 0.04482 0.00005 0.00000 0.00008 57 4ZZ 0.00000 -0.07169 -0.00001 -0.00001 -0.00008 58 4XY -0.00001 0.00603 -0.00004 0.00000 -0.00002 59 4XZ 0.42638 -0.00005 -0.04747 0.20529 -0.07007 60 4YZ 0.04790 0.00032 0.42233 0.01808 0.63817 61 9 B 1S -0.00004 0.03121 -0.00003 0.00001 0.00000 62 2S -0.00048 0.45672 -0.00037 0.00008 0.00006 63 2PX 0.00000 0.53325 -0.00044 0.00006 0.00002 64 2PY 0.00004 -0.23306 0.00017 0.00001 -0.00001 65 2PZ 0.00002 -0.00003 -0.01871 -0.15923 0.09029 66 3S -0.00089 0.41448 -0.00034 0.00002 0.00015 67 3PX 0.00046 0.60751 -0.00048 0.00005 0.00003 68 3PY -0.00005 -0.26551 0.00037 0.00008 0.00019 69 3PZ 0.00001 0.00013 0.19090 0.19228 -0.10908 70 4XX 0.00007 0.05178 -0.00005 0.00001 0.00001 71 4YY -0.00011 0.08387 -0.00005 0.00003 0.00000 72 4ZZ -0.00001 -0.07173 0.00004 -0.00004 -0.00001 73 4XY -0.00009 0.02002 -0.00006 -0.00002 0.00002 74 4XZ -0.17174 0.00030 0.38932 0.55248 -0.21855 75 4YZ -0.39319 -0.00017 -0.17006 -0.13045 0.29099 76 10 N 1S 0.00000 0.03119 -0.00002 0.00000 0.00001 77 2S -0.00014 0.01843 0.00005 -0.00003 0.00027 78 2PX 0.00024 0.00380 0.00001 0.00001 0.00000 79 2PY 0.00007 -0.03279 0.00012 0.00002 0.00001 80 2PZ 0.00005 0.00008 0.07494 -0.00012 0.01228 81 3S 0.00018 -0.96073 0.00059 0.00004 -0.00077 82 3PX -0.00092 -0.11967 0.00012 0.00014 0.00003 83 3PY -0.00008 1.06186 -0.00129 -0.00002 -0.00005 84 3PZ -0.00007 -0.00024 -0.31887 -0.00006 0.00880 85 4XX -0.00002 0.07620 -0.00006 -0.00001 0.00005 86 4YY -0.00004 -0.08886 0.00011 0.00000 0.00007 87 4ZZ -0.00001 0.03995 -0.00004 0.00000 0.00000 88 4XY -0.00002 0.02168 -0.00002 0.00002 0.00000 89 4XZ 0.22517 0.00003 0.02569 -0.17418 -0.01684 90 4YZ 0.02526 -0.00016 -0.22866 -0.02066 0.13770 91 11 N 1S 0.00000 0.03120 -0.00003 0.00001 -0.00001 92 2S 0.00030 0.01815 -0.00003 0.00011 -0.00014 93 2PX -0.00006 -0.02994 0.00004 0.00006 0.00002 94 2PY 0.00007 0.01322 0.00004 -0.00003 0.00001 95 2PZ 0.00002 0.00005 0.07484 0.01070 -0.00605 96 3S -0.00040 -0.96040 0.00085 -0.00042 0.00031 97 3PX -0.00014 0.97849 -0.00081 -0.00020 0.00004 98 3PY -0.00021 -0.42838 0.00029 0.00014 -0.00002 99 3PZ -0.00005 -0.00022 -0.31880 0.00763 -0.00428 100 4XX 0.00006 -0.06391 0.00006 0.00004 -0.00004 101 4YY 0.00006 0.05116 -0.00005 0.00001 -0.00003 102 4ZZ 0.00001 0.03993 -0.00004 0.00001 0.00000 103 4XY -0.00002 0.07167 -0.00006 -0.00001 0.00000 104 4XZ -0.09071 -0.00017 -0.21090 0.07591 -0.12375 105 4YZ -0.20761 0.00009 0.09214 -0.12761 -0.11248 106 12 N 1S 0.00000 0.03119 -0.00003 -0.00001 0.00000 107 2S -0.00016 0.01800 -0.00009 -0.00005 -0.00007 108 2PX 0.00013 0.02624 0.00003 0.00008 0.00001 109 2PY -0.00025 0.01947 0.00006 0.00005 0.00003 110 2PZ 0.00001 0.00001 0.07485 -0.01059 -0.00623 111 3S 0.00022 -0.96019 0.00106 0.00025 0.00019 112 3PX -0.00076 -0.85922 0.00041 -0.00029 -0.00009 113 3PY 0.00098 -0.63443 0.00026 -0.00020 -0.00015 114 3PZ -0.00002 -0.00021 -0.31881 -0.00759 -0.00438 115 4XX 0.00001 -0.03141 0.00001 -0.00001 -0.00003 116 4YY -0.00007 0.01860 -0.00003 -0.00001 0.00000 117 4ZZ -0.00001 0.03994 -0.00004 -0.00001 -0.00001 118 4XY -0.00002 -0.09336 0.00007 -0.00002 0.00000 119 4XZ -0.13450 0.00017 0.18521 0.04346 0.14630 120 4YZ 0.18232 0.00014 0.13661 0.14253 -0.08001 66 67 68 69 70 V V V V V Eigenvalues -- 1.24710 1.24713 1.30853 1.30856 1.31030 1 1 H 1S 0.05472 0.05042 0.00007 0.00017 -0.01652 2 2S -0.21324 -0.19605 0.00011 0.00068 -0.14099 3 3PX -0.02981 0.01584 0.00000 -0.00001 0.00165 4 3PY -0.04579 0.05699 0.00003 0.00001 -0.00073 5 3PZ 0.00001 0.00003 0.00967 -0.00359 0.00000 6 2 H 1S 0.13319 -0.59463 0.00020 0.00112 -0.23797 7 2S 0.10358 -0.46212 0.00051 0.00190 -0.38257 8 3PX 0.02435 -0.02666 0.00001 0.00005 -0.00833 9 3PY -0.01868 -0.02786 0.00002 0.00003 -0.00613 10 3PZ -0.00002 -0.00003 0.15458 0.12816 0.00091 11 3 H 1S -0.07099 0.02215 0.00006 0.00013 -0.01669 12 2S 0.27669 -0.08664 0.00020 0.00067 -0.14076 13 3PX 0.02231 0.07587 0.00003 0.00002 -0.00020 14 3PY 0.01424 0.00486 0.00000 -0.00001 0.00181 15 3PZ -0.00004 0.00002 -0.00173 0.01016 0.00005 16 4 H 1S 0.44841 0.41261 0.00048 0.00125 -0.23781 17 2S 0.34866 0.32066 0.00066 0.00198 -0.38250 18 3PX -0.03444 -0.01525 -0.00002 -0.00005 0.00947 19 3PY -0.00727 0.03095 0.00000 0.00002 -0.00415 20 3PZ -0.00002 0.00005 -0.18829 0.06976 0.00006 21 5 H 1S 0.01621 -0.07258 0.00000 0.00013 -0.01668 22 2S -0.06328 0.28289 0.00035 0.00078 -0.14129 23 3PX 0.04824 0.00073 0.00001 0.00002 -0.00147 24 3PY -0.06092 -0.02109 -0.00001 0.00000 -0.00110 25 3PZ -0.00001 -0.00001 -0.00794 -0.00659 -0.00004 26 6 H 1S -0.58143 0.18191 0.00042 0.00117 -0.23820 27 2S -0.45164 0.14136 0.00064 0.00192 -0.38279 28 3PX 0.00482 0.02996 0.00001 0.00001 -0.00116 29 3PY 0.03791 -0.00833 -0.00002 -0.00005 0.01029 30 3PZ -0.00001 0.00003 0.03373 -0.19798 -0.00095 31 7 B 1S 0.00683 -0.03047 0.00002 0.00008 -0.01645 32 2S 0.10595 -0.47298 0.00030 0.00126 -0.25685 33 2PX 0.09434 0.19861 -0.00014 -0.00065 0.12576 34 2PY -0.20699 0.08461 -0.00017 -0.00048 0.09271 35 2PZ 0.00001 -0.00003 0.00849 0.00705 0.00005 36 3S -0.12269 0.54701 0.00258 0.00728 -1.41038 37 3PX 0.81011 -0.29153 -0.00113 -0.00327 0.62195 38 3PY -0.88711 -0.54751 -0.00103 -0.00246 0.45854 39 3PZ 0.00000 -0.00002 0.11533 0.09570 0.00063 40 4XX -0.05835 -0.05759 -0.00005 -0.00014 0.02366 41 4YY 0.07759 -0.02852 0.00011 0.00031 -0.05923 42 4ZZ -0.02381 0.10636 -0.00008 -0.00030 0.06498 43 4XY 0.02367 0.00776 -0.00025 -0.00080 0.15491 44 4XZ -0.00002 -0.00002 0.12753 -0.33442 -0.00147 45 4YZ -0.00002 0.00003 -0.35863 0.29921 0.00095 46 8 B 1S -0.02979 0.00933 0.00003 0.00008 -0.01646 47 2S -0.46250 0.14487 0.00043 0.00133 -0.25723 48 2PX 0.09064 0.20914 0.00006 -0.00004 0.01735 49 2PY -0.19643 0.08816 0.00028 0.00082 -0.15530 50 2PZ -0.00001 0.00000 0.00185 -0.01087 -0.00006 51 3S 0.53614 -0.16777 0.00213 0.00703 -1.40936 52 3PX 0.30233 1.18074 0.00023 -0.00024 0.08608 53 3PY 0.58519 -0.04001 0.00121 0.00383 -0.76668 54 3PZ 0.00005 -0.00001 0.02516 -0.14771 -0.00063 55 4XX -0.04885 -0.00162 0.00022 0.00080 -0.15469 56 4YY -0.03530 0.02797 -0.00017 -0.00062 0.11915 57 4ZZ 0.10395 -0.03255 -0.00010 -0.00033 0.06506 58 4XY 0.02396 0.07839 0.00014 0.00022 -0.03603 59 4XZ -0.00007 -0.00025 0.55639 0.11098 0.00143 60 4YZ 0.00017 -0.00011 0.08670 -0.12962 -0.00051 61 9 B 1S 0.02298 0.02114 0.00003 0.00009 -0.01646 62 2S 0.35663 0.32817 0.00049 0.00134 -0.25710 63 2PX 0.08328 0.20077 0.00030 0.00079 -0.14316 64 2PY -0.20498 0.09553 -0.00003 -0.00031 0.06241 65 2PZ 0.00002 0.00001 -0.01036 0.00383 0.00000 66 3S -0.41246 -0.37972 0.00193 0.00701 -1.41011 67 3PX -0.71851 0.00505 0.00103 0.00361 -0.70754 68 3PY -0.59118 0.98090 -0.00009 -0.00146 0.30875 69 3PZ -0.00002 0.00000 -0.14052 0.05213 0.00005 70 4XX -0.00481 0.06814 -0.00010 -0.00039 0.07763 71 4YY 0.06970 -0.00840 0.00015 0.00055 -0.11315 72 4ZZ -0.08015 -0.07376 -0.00011 -0.00031 0.06505 73 4XY -0.03733 0.04323 0.00022 0.00063 -0.11896 74 4XZ -0.00001 -0.00014 -0.04373 0.25985 0.00123 75 4YZ 0.00005 -0.00008 0.23550 0.47048 0.00274 76 10 N 1S -0.06588 0.02062 0.00012 0.00036 -0.07086 77 2S -0.91867 0.28744 0.00171 0.00529 -1.04022 78 2PX 0.04644 0.02243 0.00001 0.00000 0.00261 79 2PY -0.31836 0.10380 0.00007 0.00011 -0.02302 80 2PZ 0.00002 0.00000 0.01259 -0.07399 -0.00035 81 3S 3.27300 -1.02425 -0.00580 -0.01785 3.49670 82 3PX 0.01434 0.46950 0.00007 -0.00019 0.03625 83 3PY 1.08983 -0.28773 0.00045 0.00177 -0.32357 84 3PZ -0.00007 0.00005 0.03427 -0.20108 -0.00098 85 4XX -0.12823 0.02412 0.00038 0.00124 -0.24017 86 4YY -0.30772 0.11227 0.00027 0.00077 -0.15245 87 4ZZ -0.02395 0.00751 0.00010 0.00029 -0.05772 88 4XY 0.04791 0.06617 0.00005 0.00007 -0.01153 89 4XZ 0.00000 0.00008 -0.19507 0.00526 -0.00028 90 4YZ -0.00001 0.00006 0.03553 -0.33657 -0.00164 91 11 N 1S 0.05082 0.04675 0.00013 0.00037 -0.07083 92 2S 0.70873 0.65179 0.00192 0.00533 -1.03980 93 2PX 0.21769 0.21966 0.00008 0.00015 -0.02111 94 2PY -0.12126 -0.06744 -0.00001 -0.00007 0.00919 95 2PZ 0.00001 0.00003 -0.07042 0.02610 0.00002 96 3S -2.52489 -2.32237 -0.00651 -0.01804 3.49520 97 3PX -0.88755 -0.56935 0.00041 0.00146 -0.29907 98 3PY 0.05152 0.61439 -0.00019 -0.00058 0.13058 99 3PZ -0.00006 0.00002 -0.19117 0.07080 0.00008 100 4XX 0.18463 0.23845 0.00036 0.00086 -0.16564 101 4YY 0.15161 0.07083 0.00039 0.00115 -0.22679 102 4ZZ 0.01852 0.01702 0.00009 0.00030 -0.05773 103 4XY -0.09971 -0.01841 0.00004 0.00019 -0.03817 104 4XZ -0.00004 0.00013 -0.31883 0.03589 -0.00032 105 4YZ 0.00002 0.00004 0.06621 -0.21276 -0.00097 106 12 N 1S 0.01511 -0.06738 0.00008 0.00035 -0.07081 107 2S 0.21091 -0.93949 0.00124 0.00504 -1.03961 108 2PX -0.03869 0.26936 0.00003 -0.00008 0.01864 109 2PY -0.07152 0.18896 0.00001 -0.00007 0.01363 110 2PZ 0.00001 -0.00007 0.05780 0.04795 0.00033 111 3S -0.75105 3.34733 -0.00417 -0.01705 3.49445 112 3PX 0.46277 -0.83112 -0.00056 -0.00138 0.26204 113 3PY -0.21064 -0.73660 -0.00038 -0.00102 0.19350 114 3PZ -0.00006 0.00011 0.15696 0.13009 0.00096 115 4XX -0.00760 -0.26646 0.00018 0.00085 -0.18291 116 4YY 0.10762 -0.17931 0.00025 0.00103 -0.20945 117 4ZZ 0.00553 -0.02453 0.00009 0.00030 -0.05769 118 4XY 0.04732 -0.10399 -0.00015 -0.00029 0.04965 119 4XZ 0.00006 0.00007 -0.28353 -0.08654 -0.00088 120 4YZ 0.00000 0.00000 -0.05635 -0.24809 -0.00134 71 72 73 74 75 V V V V V Eigenvalues -- 1.42167 1.42175 1.49852 1.66269 1.74471 1 1 H 1S 0.34447 -0.09067 0.21074 0.00006 -0.15201 2 2S 0.68693 -0.18080 -0.04309 -0.00023 0.17067 3 3PX -0.06564 0.02992 -0.01700 0.08134 0.01927 4 3PY 0.03715 0.01920 0.00744 0.18625 -0.01484 5 3PZ 0.00002 0.00003 0.00000 0.00000 0.00001 6 2 H 1S -0.23207 -0.23457 0.09486 0.00018 0.01870 7 2S -0.35436 -0.35804 0.21207 0.00019 -0.05476 8 3PX 0.00577 -0.01911 -0.00689 -0.02059 0.04338 9 3PY -0.02181 0.01179 -0.00504 0.02789 -0.03130 10 3PZ 0.00000 0.00000 0.00001 0.00000 -0.00002 11 3 H 1S -0.09365 0.34344 0.21144 0.00008 0.07898 12 2S -0.18681 0.68523 -0.04246 -0.00011 -0.08891 13 3PX 0.02695 0.01633 0.00209 -0.20213 0.23755 14 3PY 0.02357 -0.07349 -0.01858 -0.02272 0.01434 15 3PZ 0.00001 0.00002 -0.00001 0.00000 0.00001 16 4 H 1S 0.31911 -0.08420 0.09476 -0.00012 -0.03872 17 2S 0.48728 -0.12840 0.21185 -0.00009 0.11369 18 3PX -0.00744 0.01420 0.00784 -0.01388 0.03062 19 3PY 0.01146 0.02500 -0.00338 -0.03179 -0.01468 20 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 21 5 H 1S -0.25059 -0.25305 0.21087 0.00000 0.07314 22 2S -0.49991 -0.50438 -0.04298 0.00018 -0.08208 23 3PX -0.03106 -0.05711 0.01492 0.12074 0.15376 24 3PY -0.04987 -0.01540 0.01107 -0.16365 -0.18932 25 3PZ -0.00001 0.00001 0.00000 0.00000 -0.00002 26 6 H 1S -0.08676 0.31834 0.09508 0.00001 0.02013 27 2S -0.13244 0.48582 0.21260 -0.00005 -0.05893 28 3PX 0.02799 0.00901 -0.00096 0.03440 0.05133 29 3PY 0.00627 -0.01046 0.00847 0.00386 -0.01192 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 31 7 B 1S 0.00558 0.00563 0.03264 -0.00001 0.02379 32 2S 0.11381 0.11513 0.08800 -0.00006 0.01989 33 2PX 0.07849 0.27869 -0.01426 0.04168 -0.03485 34 2PY 0.26682 -0.00141 -0.01064 -0.05660 0.11078 35 2PZ -0.00001 -0.00001 0.00001 0.00000 0.00000 36 3S -1.27902 -1.29028 -0.41987 0.00073 -0.48424 37 3PX 1.06381 1.38559 0.09825 0.03228 -0.00142 38 3PY 1.11171 0.69842 0.07208 -0.04474 0.42390 39 3PZ 0.00001 -0.00008 -0.00001 -0.00001 0.00003 40 4XX 0.15003 -0.14952 -0.23902 0.37791 0.32399 41 4YY -0.22328 0.07610 -0.24929 -0.37770 -0.56628 42 4ZZ 0.01396 0.01349 0.57085 -0.00019 0.26897 43 4XY 0.08094 0.18913 0.02010 -0.13489 -0.10075 44 4XZ -0.00003 0.00002 0.00004 -0.00001 -0.00003 45 4YZ -0.00007 0.00004 0.00001 0.00001 -0.00001 46 8 B 1S 0.00210 -0.00765 0.03263 0.00002 0.02565 47 2S 0.04264 -0.15593 0.08785 0.00000 0.02178 48 2PX -0.21773 -0.09585 -0.00198 -0.06977 -0.10199 49 2PY -0.10783 0.29491 0.01806 -0.00787 -0.05212 50 2PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 51 3S -0.47815 1.75364 -0.41814 -0.00035 -0.52196 52 3PX -0.29211 -0.32897 0.01346 -0.05493 -0.30136 53 3PY -0.60304 2.05436 -0.11912 -0.00641 -0.30612 54 3PZ -0.00001 -0.00016 0.00003 -0.00001 0.00000 55 4XX -0.01078 0.22649 -0.26150 -0.08788 -0.08323 56 4YY -0.01676 -0.12587 -0.22680 0.08769 -0.17786 57 4ZZ 0.00537 -0.01933 0.57090 0.00021 0.28989 58 4XY -0.25261 -0.02284 -0.00454 0.44536 -0.50869 59 4XZ 0.00007 0.00003 -0.00002 -0.00001 0.00005 60 4YZ -0.00004 -0.00004 0.00009 0.00000 0.00001 61 9 B 1S -0.00765 0.00201 0.03264 0.00001 -0.04944 62 2S -0.15641 0.04128 0.08795 0.00002 -0.04185 63 2PX 0.25486 -0.16486 0.01612 0.02812 0.07264 64 2PY -0.17695 -0.17767 -0.00717 0.06446 -0.02879 65 2PZ -0.00001 -0.00001 0.00000 0.00000 -0.00001 66 3S 1.75716 -0.46208 -0.42037 -0.00040 1.00613 67 3PX 1.87130 -0.64551 -0.11222 0.02174 0.48044 68 3PY -0.91996 -0.10866 0.04875 0.05096 -0.20080 69 3PZ -0.00007 -0.00010 0.00001 0.00002 -0.00002 70 4XX -0.10532 -0.14049 -0.23186 -0.28995 0.19184 71 4YY 0.20551 0.11440 -0.25649 0.28978 0.31146 72 4ZZ -0.01869 0.00465 0.57086 0.00017 -0.55879 73 4XY 0.09776 -0.20575 -0.01551 -0.31014 0.09302 74 4XZ -0.00004 -0.00009 0.00001 0.00000 0.00001 75 4YZ 0.00006 0.00009 -0.00003 0.00000 0.00009 76 10 N 1S 0.01398 -0.05117 -0.00175 0.00002 0.01786 77 2S 0.24065 -0.88123 0.22190 -0.00003 -0.20641 78 2PX 0.25587 0.02392 0.00930 -0.46094 -0.03949 79 2PY -0.07609 0.38697 -0.08281 -0.05172 0.18249 80 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00001 81 3S -0.77495 2.83744 -0.02363 -0.00030 -0.33382 82 3PX -0.11768 0.21175 0.02615 0.59157 0.29822 83 3PY 0.54469 -2.02140 -0.23353 0.06651 0.01390 84 3PZ 0.00002 0.00002 0.00000 -0.00001 -0.00002 85 4XX 0.08490 -0.28478 -0.02809 0.02216 0.00952 86 4YY 0.01188 -0.06975 -0.05847 -0.02213 -0.00208 87 4ZZ -0.00960 0.03546 0.25516 -0.00003 -0.10078 88 4XY -0.02609 -0.03798 0.00402 -0.11232 -0.07844 89 4XZ -0.00001 0.00001 0.00000 0.00000 -0.00001 90 4YZ 0.00000 0.00001 0.00000 0.00000 0.00002 91 11 N 1S -0.05131 0.01351 -0.00169 0.00001 -0.03445 92 2S -0.88336 0.23225 0.22290 0.00007 0.39807 93 2PX 0.37667 0.00639 -0.07678 0.18555 -0.32819 94 2PY -0.09364 0.26617 0.03366 0.42499 0.14386 95 2PZ 0.00000 -0.00002 0.00001 -0.00001 0.00001 96 3S 2.84521 -0.74854 -0.02707 -0.00023 0.64407 97 3PX -1.87325 0.46939 -0.21298 -0.23798 0.03113 98 3PY 0.80183 -0.26655 0.09308 -0.54596 -0.02166 99 3PZ -0.00004 0.00007 -0.00002 0.00001 -0.00002 100 4XX -0.10722 0.00455 -0.05380 0.07321 -0.01827 101 4YY -0.24834 0.08905 -0.03233 -0.07318 0.00395 102 4ZZ 0.03578 -0.00958 0.25504 0.00001 0.19436 103 4XY -0.10143 0.00140 0.01332 0.07833 0.01671 104 4XZ 0.00000 0.00000 0.00000 0.00001 0.00002 105 4YZ 0.00003 -0.00002 0.00000 0.00000 0.00000 106 12 N 1S 0.03736 0.03770 -0.00170 -0.00002 0.01658 107 2S 0.64336 0.64869 0.22266 0.00006 -0.19180 108 2PX 0.33170 0.11973 0.06720 0.27530 -0.15028 109 2PY 0.01961 0.31116 0.04989 -0.37316 -0.08696 110 2PZ -0.00001 -0.00002 0.00002 0.00001 -0.00001 111 3S -2.07175 -2.08979 -0.02629 0.00051 -0.30971 112 3PX -1.21810 -1.18065 0.18767 -0.35294 0.19577 113 3PY -0.84656 -0.92160 0.13833 0.47952 -0.23486 114 3PZ 0.00006 0.00010 -0.00003 -0.00001 0.00004 115 4XX 0.12642 0.08523 -0.04777 -0.09534 0.07208 116 4YY 0.13240 0.17595 -0.03846 0.09527 -0.06524 117 4ZZ -0.02586 -0.02641 0.25508 0.00013 -0.09356 118 4XY -0.09783 -0.08362 -0.01733 0.03401 -0.01395 119 4XZ -0.00001 0.00000 0.00000 0.00001 0.00002 120 4YZ -0.00001 -0.00003 0.00000 -0.00001 0.00003 76 77 78 79 80 V V V V V Eigenvalues -- 1.74473 1.80263 1.80269 1.84793 1.84798 1 1 H 1S 0.00333 -0.38761 0.03580 0.00008 0.00007 2 2S -0.00411 1.38590 -0.12818 -0.00016 -0.00006 3 3PX -0.11172 0.06400 -0.07702 -0.00002 -0.00003 4 3PY -0.25455 -0.04579 -0.15860 0.00000 -0.00002 5 3PZ -0.00002 0.00001 0.00002 0.07217 -0.16815 6 2 H 1S -0.03399 -0.13001 -0.18369 0.00012 0.00022 7 2S 0.09965 0.06293 0.08897 0.00006 0.00013 8 3PX -0.00736 0.01630 -0.00950 0.00000 0.00001 9 3PY -0.04015 -0.02008 0.01576 -0.00001 -0.00002 10 3PZ 0.00002 -0.00005 -0.00004 0.19304 0.25825 11 3 H 1S 0.13007 0.16277 -0.35345 0.00003 0.00004 12 2S -0.14596 -0.58187 1.26418 -0.00010 -0.00007 13 3PX -0.14080 -0.15615 -0.08129 -0.00001 -0.00004 14 3PY -0.03615 -0.05007 0.06151 -0.00002 -0.00001 15 3PZ 0.00000 0.00002 -0.00001 -0.18160 0.02160 16 4 H 1S 0.00076 0.22412 -0.02072 -0.00003 -0.00010 17 2S -0.00238 -0.10850 0.01008 -0.00003 -0.00006 18 3PX -0.02390 0.00305 0.01248 0.00000 0.00002 19 3PY -0.05293 0.00181 0.02899 0.00001 0.00005 20 3PZ -0.00001 0.00003 0.00003 0.12706 -0.29636 21 5 H 1S -0.13330 0.22483 0.31772 0.00002 -0.00006 22 2S 0.14980 -0.80402 -1.13630 -0.00013 -0.00002 23 3PX 0.06274 -0.04977 0.11151 0.00000 -0.00001 24 3PY -0.11991 0.14267 -0.04486 0.00002 -0.00001 25 3PZ 0.00001 -0.00003 -0.00002 0.10958 0.14656 26 6 H 1S 0.03337 -0.09408 0.20441 0.00010 -0.00004 27 2S -0.09721 0.04558 -0.09916 0.00006 -0.00003 28 3PX -0.02671 0.02866 0.01297 0.00003 0.00006 29 3PY -0.03219 0.00232 0.00336 0.00001 0.00000 30 3PZ 0.00000 0.00002 0.00000 -0.32022 0.03809 31 7 B 1S -0.04336 0.05163 0.07302 0.00001 0.00003 32 2S -0.03692 0.36889 0.52134 -0.00001 0.00010 33 2PX -0.09081 -0.13270 -0.17141 0.00002 0.00001 34 2PY 0.00796 -0.08198 -0.13753 -0.00002 0.00000 35 2PZ 0.00000 0.00002 0.00002 -0.08323 -0.11135 36 3S 0.88231 -1.00739 -1.42415 -0.00014 -0.00049 37 3PX -0.47923 1.39919 1.50512 0.00019 0.00021 38 3PY -0.11981 0.56597 1.44049 0.00014 0.00016 39 3PZ 0.00000 0.00002 -0.00002 -0.17447 -0.23326 40 4XX 0.43147 -0.47002 -0.07091 -0.00003 -0.00006 41 4YY 0.00984 0.13243 -0.40645 0.00000 -0.00016 42 4ZZ -0.48996 0.41711 0.58987 0.00005 0.00028 43 4XY -0.18089 0.01934 -0.18422 0.00002 0.00025 44 4XZ -0.00003 -0.00002 0.00001 0.40234 0.04446 45 4YZ 0.00005 -0.00004 -0.00004 -0.19875 0.40329 46 8 B 1S 0.04228 0.03739 -0.08124 0.00000 -0.00001 47 2S 0.03568 0.26692 -0.58018 -0.00006 -0.00005 48 2PX 0.07205 -0.02665 0.02072 0.00002 0.00006 49 2PY -0.05911 0.11014 -0.24356 0.00001 0.00001 50 2PZ 0.00001 -0.00001 0.00000 0.13800 -0.01642 51 3S -0.86022 -0.72936 1.58473 0.00000 0.00015 52 3PX 0.25057 0.53316 -0.06575 0.00000 -0.00001 53 3PY -0.41973 -1.00486 2.30612 -0.00011 -0.00002 54 3PZ 0.00003 0.00002 -0.00012 0.28913 -0.03440 55 4XX -0.35743 -0.14317 0.12064 0.00000 0.00013 56 4YY -0.07297 -0.10133 0.41040 0.00003 -0.00005 57 4ZZ 0.47786 0.30212 -0.65620 -0.00001 -0.00010 58 4XY 0.27825 0.38055 0.13942 0.00003 0.00010 59 4XZ -0.00008 0.00007 0.00008 -0.09650 -0.48680 60 4YZ 0.00004 0.00001 -0.00005 0.33239 -0.09552 61 9 B 1S 0.00107 -0.08905 0.00824 -0.00002 -0.00003 62 2S 0.00098 -0.63583 0.05879 -0.00009 -0.00011 63 2PX 0.04865 -0.24605 0.01647 0.00000 0.00003 64 2PY 0.11550 0.10592 -0.02414 0.00000 0.00003 65 2PZ 0.00000 -0.00001 -0.00001 -0.05481 0.12776 66 3S -0.02212 1.73671 -0.16074 0.00021 0.00036 67 3PX 0.14514 2.32639 -0.03049 -0.00010 0.00010 68 3PY 0.36242 -0.96971 0.51280 0.00004 -0.00006 69 3PZ 0.00004 -0.00006 -0.00005 -0.11490 0.26765 70 4XX 0.37350 0.40076 0.22726 -0.00005 0.00001 71 4YY -0.38444 0.18140 -0.28109 0.00017 0.00017 72 4ZZ 0.01213 -0.71940 0.06656 -0.00015 -0.00022 73 4XY 0.40212 -0.08040 0.29014 0.00015 0.00019 74 4XZ 0.00003 -0.00001 -0.00003 -0.30731 0.21079 75 4YZ -0.00003 0.00010 0.00005 -0.36507 -0.30626 76 10 N 1S 0.02946 0.00024 -0.00053 0.00000 0.00000 77 2S -0.34064 0.14418 -0.31369 -0.00007 -0.00001 78 2PX -0.02275 0.31260 0.12834 0.00009 0.00021 79 2PY 0.30593 -0.01800 0.13007 0.00006 0.00001 80 2PZ 0.00001 -0.00001 0.00000 -0.02536 0.00301 81 3S -0.55043 -0.41661 0.90525 0.00013 0.00012 82 3PX -0.17604 0.01434 0.08124 0.00007 0.00006 83 3PY -0.05250 0.25699 -0.54596 -0.00029 0.00008 84 3PZ 0.00000 -0.00002 0.00000 0.57087 -0.06788 85 4XX -0.01815 0.02027 -0.07232 0.00002 -0.00001 86 4YY 0.03029 0.07934 -0.14417 -0.00002 0.00001 87 4ZZ -0.16617 -0.05453 0.11833 0.00000 0.00000 88 4XY 0.04213 0.04943 0.03575 0.00000 0.00000 89 4XZ 0.00000 -0.00003 -0.00001 0.07843 0.17667 90 4YZ 0.00000 0.00002 0.00001 -0.50118 0.08049 91 11 N 1S 0.00074 -0.00058 0.00004 0.00000 -0.00001 92 2S -0.00842 -0.34400 0.03185 -0.00003 -0.00004 93 2PX 0.01573 0.12806 0.12466 0.00000 0.00004 94 2PY 0.01699 -0.02176 0.31483 0.00002 0.00017 95 2PZ 0.00000 0.00000 -0.00001 0.01005 -0.02343 96 3S -0.01400 0.99243 -0.09122 0.00020 0.00027 97 3PX -0.13983 -0.55272 0.07011 0.00002 0.00016 98 3PY -0.31855 0.24607 0.02085 -0.00003 0.00001 99 3PZ 0.00003 -0.00007 -0.00004 -0.22649 0.52825 100 4XX 0.05832 -0.14623 0.05264 0.00000 0.00002 101 4YY -0.05794 -0.09107 -0.03071 0.00000 -0.00002 102 4ZZ -0.00417 0.12967 -0.01192 0.00000 -0.00001 103 4XY 0.06157 0.04274 0.03795 0.00001 -0.00004 104 4XZ -0.00003 0.00004 0.00004 0.25268 -0.40044 105 4YZ 0.00003 -0.00002 -0.00004 0.07606 0.25488 106 12 N 1S -0.03020 0.00033 0.00048 0.00000 0.00001 107 2S 0.34895 0.19962 0.28186 -0.00003 0.00000 108 2PX 0.24635 0.22357 -0.03344 0.00001 -0.00003 109 2PY 0.19525 -0.17978 0.21933 -0.00008 -0.00009 110 2PZ 0.00003 0.00001 0.00000 0.01528 0.02041 111 3S 0.56484 -0.57561 -0.81342 -0.00001 -0.00027 112 3PX 0.07327 -0.25953 -0.41526 0.00023 0.00034 113 3PY -0.15435 -0.23939 -0.27230 0.00011 0.00024 114 3PZ -0.00004 0.00009 0.00009 -0.34407 -0.46034 115 4XX 0.02538 0.03526 0.13771 -0.00001 -0.00002 116 4YY -0.03792 0.10242 0.05682 0.00001 0.00002 117 4ZZ 0.17038 -0.07525 -0.10633 0.00001 0.00002 118 4XY -0.03054 0.04415 0.03104 -0.00005 -0.00008 119 4XZ -0.00002 0.00005 0.00004 -0.33421 -0.26282 120 4YZ -0.00001 0.00005 0.00002 -0.06156 -0.33218 81 82 83 84 85 V V V V V Eigenvalues -- 1.91398 1.93276 1.93280 1.98903 2.14869 1 1 H 1S -0.00004 0.28480 -0.26066 -0.28823 -0.00001 2 2S 0.00015 -0.72024 0.65920 0.93537 -0.00003 3 3PX 0.00006 -0.11009 0.02327 0.10052 0.00000 4 3PY 0.00010 -0.05718 -0.12515 -0.04389 0.00001 5 3PZ 0.21254 0.00019 0.00017 -0.00005 0.07088 6 2 H 1S -0.00060 0.56454 0.17864 -0.44733 0.00003 7 2S -0.00031 0.33693 0.10654 -0.20925 0.00001 8 3PX 0.00010 -0.04025 -0.11184 0.07477 -0.00013 9 3PY -0.00003 -0.08933 0.10613 0.05515 0.00016 10 3PZ -0.28557 -0.00034 -0.00022 0.00012 0.00603 11 3 H 1S -0.00040 0.08316 0.37700 -0.28814 0.00004 12 2S 0.00102 -0.21029 -0.95355 0.93528 -0.00009 13 3PX 0.00004 -0.13611 0.04215 -0.01223 -0.00001 14 3PY 0.00013 -0.03821 -0.09919 0.10897 -0.00002 15 3PZ 0.21255 0.00015 0.00015 -0.00009 -0.12280 16 4 H 1S -0.00013 -0.43715 0.39965 -0.44712 0.00004 17 2S -0.00006 -0.26092 0.23849 -0.20914 0.00000 18 3PX -0.00007 -0.01761 0.10244 -0.08509 0.00003 19 3PY -0.00013 0.12494 0.08346 0.03718 0.00005 20 3PZ -0.28555 -0.00007 -0.00020 0.00007 0.00817 21 5 H 1S 0.00027 -0.36820 -0.11653 -0.28806 0.00000 22 2S -0.00060 0.93116 0.29481 0.93481 -0.00003 23 3PX 0.00003 -0.10676 0.05516 -0.08817 0.00002 24 3PY 0.00009 -0.02520 -0.12857 -0.06516 -0.00001 25 3PZ 0.21252 0.00005 0.00016 -0.00001 0.05219 26 6 H 1S 0.00043 -0.12776 -0.57844 -0.44678 -0.00002 27 2S 0.00023 -0.07623 -0.34504 -0.20910 0.00001 28 3PX -0.00008 0.15658 -0.02432 0.01034 0.00001 29 3PY 0.00005 -0.00186 -0.09079 -0.09225 0.00000 30 3PZ -0.28543 -0.00015 -0.00025 0.00000 -0.01432 31 7 B 1S -0.00001 0.02491 0.00785 0.02988 0.00000 32 2S 0.00012 0.04603 0.01440 0.88989 -0.00003 33 2PX 0.00000 0.10182 -0.16830 -0.25176 0.00001 34 2PY -0.00019 -0.04574 0.25740 -0.18571 0.00002 35 2PZ -0.17259 -0.00006 -0.00012 0.00001 -0.08863 36 3S -0.00002 0.08533 0.02740 0.11288 0.00005 37 3PX 0.00054 -0.93240 -0.27555 -0.97270 0.00003 38 3PY 0.00045 -0.67614 -0.24103 -0.71728 0.00001 39 3PZ -0.32628 -0.00006 -0.00022 0.00006 -0.01886 40 4XX -0.00015 0.02132 0.21757 0.08045 -0.00003 41 4YY 0.00030 -0.21104 -0.27742 -0.15101 0.00001 42 4ZZ -0.00019 0.20443 0.06445 -0.08907 0.00002 43 4XY -0.00044 0.68258 0.14072 0.43209 0.00001 44 4XZ 0.25931 0.00010 0.00023 -0.00002 -0.24123 45 4YZ 0.19127 -0.00002 0.00005 -0.00002 0.43204 46 8 B 1S 0.00003 -0.00563 -0.02552 0.02991 -0.00001 47 2S 0.00016 -0.01017 -0.04675 0.88995 -0.00025 48 2PX -0.00013 0.31115 -0.07526 -0.03502 0.00011 49 2PY -0.00005 0.04752 0.04813 0.31081 -0.00007 50 2PZ -0.17267 -0.00012 -0.00014 0.00004 0.20899 51 3S 0.00004 -0.01943 -0.08781 0.11284 -0.00032 52 3PX -0.00010 -0.00181 0.13847 -0.13502 0.00016 53 3PY 0.00121 -0.26200 -1.17151 1.20165 -0.00017 54 3PZ -0.32637 -0.00020 -0.00014 -0.00001 0.04433 55 4XX -0.00067 0.10777 0.70532 -0.41745 0.00004 56 4YY 0.00046 -0.06491 -0.51109 0.34675 0.00000 57 4ZZ 0.00022 -0.04623 -0.20946 -0.08884 0.00001 58 4XY -0.00025 0.26600 0.10608 -0.10045 0.00004 59 4XZ 0.03604 0.00018 0.00007 -0.00001 -0.06355 60 4YZ -0.32031 -0.00018 -0.00019 0.00005 0.14082 61 9 B 1S 0.00001 -0.01928 0.01762 0.02989 0.00000 62 2S 0.00014 -0.03520 0.03245 0.88977 0.00005 63 2PX -0.00008 0.12603 0.05948 0.28657 -0.00005 64 2PY -0.00028 0.18223 0.23323 -0.12528 -0.00011 65 2PZ -0.17260 -0.00014 -0.00012 0.00002 -0.12046 66 3S 0.00000 -0.06587 0.06050 0.11295 0.00015 67 3PX 0.00020 -0.82490 0.73774 1.10831 -0.00009 68 3PY 0.00000 0.33694 -0.34804 -0.48385 -0.00018 69 3PZ -0.32631 -0.00025 -0.00025 0.00003 -0.02561 70 4XX -0.00011 -0.13740 0.33486 0.23106 -0.00005 71 4YY 0.00009 0.28424 -0.46911 -0.30172 -0.00001 72 4ZZ 0.00000 -0.15833 0.14463 -0.08898 0.00004 73 4XY -0.00019 0.50400 -0.23746 -0.33200 -0.00004 74 4XZ -0.29529 -0.00017 -0.00025 0.00003 0.09979 75 4YZ 0.12902 0.00025 -0.00001 -0.00002 0.44026 76 10 N 1S 0.00000 0.00059 0.00270 0.01373 -0.00001 77 2S -0.00008 0.05885 0.26642 0.46624 -0.00001 78 2PX -0.00018 0.35075 -0.05250 0.01866 -0.00001 79 2PY 0.00010 -0.00795 -0.22023 -0.16694 -0.00002 80 2PZ -0.07367 -0.00005 -0.00005 0.00001 -0.04465 81 3S 0.00011 -0.13162 -0.59561 -1.46741 0.00016 82 3PX 0.00006 0.08864 -0.19662 -0.16789 -0.00010 83 3PY -0.00095 0.34606 1.49918 1.49352 -0.00001 84 3PZ 0.55927 0.00028 0.00049 -0.00003 -0.11614 85 4XX 0.00004 -0.00130 -0.03328 -0.11303 0.00003 86 4YY -0.00015 0.03727 0.19634 0.15153 0.00000 87 4ZZ 0.00010 -0.03083 -0.13968 0.01036 -0.00003 88 4XY 0.00003 -0.03598 -0.02333 -0.03472 0.00003 89 4XZ 0.03933 -0.00005 0.00003 0.00003 -0.08567 90 4YZ -0.34984 -0.00017 -0.00032 0.00001 0.11175 91 11 N 1S 0.00000 0.00205 -0.00186 0.01373 0.00000 92 2S 0.00009 0.20132 -0.18417 0.46621 -0.00006 93 2PX -0.00018 -0.05132 0.24007 -0.15407 0.00003 94 2PY -0.00031 0.28461 0.18178 0.06719 0.00001 95 2PZ -0.07369 -0.00005 -0.00006 0.00001 0.02572 96 3S -0.00026 -0.45024 0.41140 -1.46696 0.00015 97 3PX 0.00028 1.08201 -0.91909 1.37772 -0.00016 98 3PY -0.00022 -0.37743 0.50559 -0.60177 0.00000 99 3PZ 0.55938 0.00019 0.00032 -0.00008 0.06704 100 4XX 0.00005 0.10817 -0.12540 0.11159 0.00000 101 4YY -0.00003 0.01497 0.01278 -0.07298 0.00001 102 4ZZ -0.00002 -0.10552 0.09646 0.01031 -0.00002 103 4XY -0.00002 -0.08865 0.05269 -0.11503 0.00003 104 4XZ -0.32275 -0.00007 -0.00021 0.00010 0.20803 105 4YZ 0.14085 -0.00004 0.00007 0.00003 0.65003 106 12 N 1S 0.00000 -0.00264 -0.00083 0.01373 0.00000 107 2S 0.00025 -0.25997 -0.08237 0.46634 -0.00006 108 2PX 0.00027 -0.10358 -0.25449 0.13535 -0.00003 109 2PY -0.00004 -0.20981 0.23409 0.09979 0.00002 110 2PZ -0.07368 -0.00004 -0.00006 0.00001 0.01891 111 3S -0.00058 0.58113 0.18387 -1.46737 0.00019 112 3PX -0.00116 1.21066 0.30257 -1.21044 0.00042 113 3PY -0.00091 0.84444 0.37636 -0.89263 -0.00035 114 3PZ 0.55945 0.00052 0.00037 -0.00012 0.04933 115 4XX 0.00013 -0.10542 -0.06009 0.05943 0.00010 116 4YY 0.00001 -0.05369 0.00970 -0.02075 -0.00009 117 4ZZ -0.00012 0.13633 0.04313 0.01024 -0.00003 118 4XY 0.00018 -0.12806 -0.03098 0.14989 -0.00006 119 4XZ 0.28352 0.00035 0.00023 -0.00014 -0.40493 120 4YZ 0.20895 0.00030 0.00012 -0.00006 0.63520 86 87 88 89 90 V V V V V Eigenvalues -- 2.14874 2.29922 2.32516 2.33072 2.33072 1 1 H 1S 0.00001 0.00003 -0.00002 -0.15215 0.04299 2 2S -0.00008 -0.00001 0.00000 0.32915 -0.09277 3 3PX -0.00002 -0.02805 0.00012 0.18150 -0.00561 4 3PY -0.00002 -0.06409 0.00017 -0.04665 0.11798 5 3PZ -0.10115 0.00011 0.51111 0.00005 -0.00057 6 2 H 1S 0.00004 -0.00037 0.00106 0.38727 0.37663 7 2S 0.00003 0.00015 -0.00062 -0.23041 -0.22441 8 3PX 0.00005 0.28965 -0.00018 -0.30741 0.01309 9 3PY -0.00009 -0.39246 -0.00060 0.09995 -0.32592 10 3PZ 0.01295 0.00001 0.31452 0.00011 -0.00054 11 3 H 1S 0.00001 0.00004 -0.00033 0.03889 -0.15307 12 2S -0.00004 -0.00003 0.00072 -0.08413 0.33162 13 3PX 0.00003 0.06934 0.00004 0.11166 0.00625 14 3PY 0.00000 0.00774 0.00046 -0.03498 0.18785 15 3PZ -0.01080 -0.00005 0.51141 0.00007 -0.00130 16 4 H 1S -0.00002 0.00017 0.00014 -0.52006 0.14612 17 2S -0.00001 -0.00011 -0.00005 0.30952 -0.08719 18 3PX 0.00002 0.19537 -0.00022 -0.27224 -0.08017 19 3PY 0.00005 0.44713 -0.00067 0.00765 -0.36071 20 3PZ -0.01171 -0.00002 0.31459 -0.00030 -0.00082 21 5 H 1S 0.00001 -0.00004 0.00025 0.11312 0.11042 22 2S 0.00002 0.00001 -0.00061 -0.24501 -0.23863 23 3PX -0.00001 -0.04151 0.00018 0.15629 0.06123 24 3PY 0.00003 0.05618 0.00027 0.01983 0.14324 25 3PZ 0.11190 -0.00006 0.51132 -0.00086 -0.00123 26 6 H 1S 0.00001 0.00011 -0.00094 0.13322 -0.52415 27 2S 0.00000 -0.00004 0.00060 -0.07919 0.31176 28 3PX -0.00010 -0.48464 -0.00028 -0.37031 -0.06397 29 3PY -0.00001 -0.05441 -0.00046 0.02356 -0.26348 30 3PZ -0.00121 0.00001 0.31448 -0.00027 -0.00056 31 7 B 1S 0.00000 -0.00001 0.00007 0.02984 0.02913 32 2S -0.00006 -0.00001 -0.00036 -0.22899 -0.22404 33 2PX 0.00008 0.45420 0.00022 0.12409 0.10150 34 2PY -0.00010 -0.61573 0.00009 0.07027 0.09592 35 2PZ -0.19018 0.00001 -0.03433 0.00006 0.00007 36 3S 0.00005 0.00001 -0.00129 -0.62577 -0.61175 37 3PX 0.00004 0.51862 0.00116 0.12302 0.52325 38 3PY -0.00016 -0.70297 0.00010 0.51230 -0.04745 39 3PZ -0.04036 -0.00002 0.00209 0.00004 -0.00001 40 4XX -0.00002 -0.21218 -0.00011 0.06039 -0.04817 41 4YY 0.00006 0.21208 0.00031 0.01601 0.12220 42 4ZZ -0.00002 -0.00006 0.00048 0.23499 0.22980 43 4XY 0.00000 0.07576 -0.00027 -0.13551 -0.09371 44 4XZ 0.24335 -0.00007 -0.21410 0.00038 0.00051 45 4YZ -0.10456 0.00013 -0.15796 0.00022 0.00042 46 8 B 1S 0.00000 0.00001 -0.00009 0.01025 -0.04035 47 2S -0.00002 -0.00003 0.00066 -0.07904 0.31030 48 2PX -0.00008 -0.76028 -0.00010 0.02803 -0.01575 49 2PY -0.00003 -0.08541 0.00045 -0.04588 0.19102 50 2PZ 0.01838 0.00001 -0.03437 -0.00001 0.00008 51 3S -0.00001 -0.00004 0.00171 -0.21563 0.84766 52 3PX -0.00016 -0.86780 -0.00064 -0.45419 -0.18037 53 3PY -0.00008 -0.09748 0.00107 -0.19049 0.52911 54 3PZ 0.00390 -0.00002 0.00206 -0.00002 -0.00003 55 4XX -0.00002 0.04930 -0.00035 0.06570 -0.18653 56 4YY -0.00001 -0.04924 0.00022 -0.03945 0.08313 57 4ZZ 0.00003 0.00006 -0.00075 0.08080 -0.31790 58 4XY 0.00001 -0.24979 -0.00021 -0.07832 -0.05889 59 4XZ 0.53461 0.00000 -0.02968 -0.00002 0.00008 60 4YZ 0.07307 -0.00002 0.26439 0.00002 -0.00070 61 9 B 1S 0.00000 0.00003 0.00000 -0.04013 0.01135 62 2S -0.00007 0.00003 0.00012 0.30845 -0.08717 63 2PX 0.00003 0.30614 0.00004 0.17739 -0.04015 64 2PY 0.00017 0.70107 -0.00013 -0.07024 0.04307 65 2PZ 0.17186 -0.00003 -0.03432 -0.00001 0.00002 66 3S -0.00012 -0.00012 0.00010 0.84210 -0.23804 67 3PX -0.00006 0.34969 -0.00045 0.44362 -0.32720 68 3PY 0.00023 0.80073 -0.00102 -0.33772 -0.36773 69 3PZ 0.03650 0.00003 0.00211 -0.00003 -0.00006 70 4XX 0.00003 0.16281 -0.00016 0.02917 -0.06930 71 4YY -0.00006 -0.16280 0.00021 -0.13166 0.09802 72 4ZZ 0.00004 0.00013 -0.00009 -0.31629 0.08959 73 4XY 0.00005 0.17420 -0.00019 -0.13715 -0.02665 74 4XZ 0.23518 0.00000 0.24371 0.00002 -0.00030 75 4YZ 0.23649 -0.00009 -0.10647 0.00001 0.00015 76 10 N 1S 0.00000 -0.00001 -0.00004 0.00642 -0.02523 77 2S -0.00002 0.00003 -0.00100 0.13646 -0.53712 78 2PX -0.00001 -0.00973 0.00000 -0.01075 0.00495 79 2PY 0.00000 -0.00109 -0.00008 0.01537 -0.06450 80 2PZ -0.00393 0.00000 -0.03620 0.00003 0.00006 81 3S 0.00007 -0.00002 0.00281 -0.39265 1.54515 82 3PX 0.00030 1.60234 0.00024 0.31114 0.09698 83 3PY -0.00001 0.17986 -0.00029 0.07175 -0.13409 84 3PZ -0.01031 -0.00003 -0.11268 0.00010 0.00019 85 4XX 0.00003 0.06625 -0.00045 0.06448 -0.24708 86 4YY -0.00002 -0.06623 0.00100 -0.14205 0.55235 87 4ZZ -0.00002 -0.00005 -0.00065 0.09879 -0.38864 88 4XY -0.00007 -0.33550 -0.00017 0.01883 -0.10735 89 4XZ 0.81955 -0.00024 0.01004 0.00008 0.00000 90 4YZ 0.10278 -0.00001 -0.08955 0.00009 0.00017 91 11 N 1S 0.00000 0.00000 0.00002 -0.02498 0.00697 92 2S 0.00000 0.00008 0.00013 -0.53316 0.15017 93 2PX -0.00001 0.00395 0.00004 -0.05954 0.01267 94 2PY 0.00000 0.00894 -0.00005 0.02331 -0.01520 95 2PZ -0.03670 0.00001 -0.03623 0.00003 0.00010 96 3S -0.00001 -0.00028 -0.00055 1.53305 -0.43080 97 3PX -0.00006 -0.64528 0.00024 -0.09616 0.16311 98 3PY -0.00025 -1.47737 0.00038 0.13721 0.27207 99 3PZ -0.09555 0.00007 -0.11270 0.00010 0.00029 100 4XX 0.00004 0.21838 -0.00007 0.42697 -0.12553 101 4YY -0.00002 -0.21850 -0.00004 -0.12433 0.04058 102 4ZZ -0.00002 0.00010 0.00020 -0.38499 0.10781 103 4XY 0.00004 0.23387 0.00008 -0.34642 0.09170 104 4XZ 0.28136 -0.00001 -0.08263 0.00012 0.00023 105 4YZ 0.39635 0.00006 0.03604 -0.00005 -0.00005 106 12 N 1S -0.00001 -0.00001 0.00007 0.01863 0.01805 107 2S -0.00006 -0.00022 0.00109 0.39688 0.38653 108 2PX 0.00000 0.00585 -0.00013 -0.04220 -0.03314 109 2PY -0.00001 -0.00782 -0.00012 -0.02315 -0.03268 110 2PZ 0.04064 0.00000 -0.03621 -0.00001 0.00007 111 3S 0.00025 0.00060 -0.00344 -1.14175 -1.11058 112 3PX -0.00007 -0.95707 -0.00047 0.04953 -0.22328 113 3PY 0.00039 1.29731 -0.00005 -0.24637 0.12724 114 3PZ 0.10576 -0.00004 -0.11268 -0.00004 0.00020 115 4XX -0.00007 -0.28447 -0.00055 -0.19753 -0.20186 116 4YY 0.00007 0.28464 -0.00014 -0.02792 -0.01732 117 4ZZ -0.00001 -0.00021 0.00093 0.28691 0.27860 118 4XY -0.00001 0.10188 -0.00084 -0.33621 -0.32394 119 4XZ 0.29613 -0.00008 0.07258 0.00007 -0.00008 120 4YZ -0.21652 0.00008 0.05344 0.00006 -0.00006 91 92 93 94 95 V V V V V Eigenvalues -- 2.34732 2.34732 2.35658 2.37692 2.37694 1 1 H 1S -0.00007 0.00002 0.10166 -0.00248 0.00034 2 2S 0.00008 -0.00011 -0.09661 -0.39261 0.05410 3 3PX 0.00007 -0.00001 -0.18405 -0.08504 -0.00251 4 3PY 0.00004 0.00005 0.08015 0.03166 -0.03675 5 3PZ -0.54710 -0.55183 0.00015 0.00018 0.00014 6 2 H 1S 0.00031 0.00016 -0.28169 -0.12303 -0.15878 7 2S -0.00014 -0.00008 0.09327 0.21514 0.27723 8 3PX -0.00021 0.00000 0.16885 -0.22963 0.20908 9 3PY -0.00003 -0.00015 0.12587 0.34244 -0.24286 10 3PZ -0.30368 0.07989 0.00012 0.00003 0.00007 11 3 H 1S 0.00000 -0.00010 0.10200 0.00082 -0.00212 12 2S 0.00000 0.00022 -0.09675 0.14981 -0.36747 13 3PX 0.00011 -0.00003 0.02243 -0.03573 -0.00346 14 3PY -0.00002 0.00020 -0.19973 0.03096 -0.08602 15 3PZ -0.20436 0.74958 0.00040 0.00001 0.00017 16 4 H 1S -0.00037 0.00025 -0.28160 0.19914 -0.02762 17 2S 0.00015 -0.00015 0.09307 -0.34773 0.04803 18 3PX -0.00032 0.00010 -0.19274 -0.00081 -0.21071 19 3PY -0.00017 -0.00010 0.08494 -0.07732 -0.47150 20 3PZ 0.22109 0.22286 0.00008 -0.00005 0.00005 21 5 H 1S 0.00014 0.00000 0.10168 0.00143 0.00198 22 2S -0.00016 -0.00003 -0.09643 0.24321 0.31302 23 3PX 0.00018 -0.00005 0.16161 -0.06182 -0.04548 24 3PY 0.00010 0.00004 0.11903 -0.01112 -0.06001 25 3PZ 0.75129 -0.19799 -0.00010 -0.00017 -0.00007 26 6 H 1S -0.00016 -0.00020 -0.28089 -0.07555 0.18588 27 2S 0.00006 0.00016 0.09295 0.13231 -0.32502 28 3PX -0.00048 -0.00001 0.02327 -0.47828 -0.19861 29 3PY -0.00015 -0.00009 -0.20880 -0.06508 0.00588 30 3PZ 0.08247 -0.30302 0.00005 0.00003 -0.00001 31 7 B 1S 0.00003 0.00000 0.02463 -0.01621 -0.02086 32 2S -0.00059 0.00008 -0.43902 -0.52132 -0.67251 33 2PX 0.00033 0.00005 0.29797 0.53682 -0.18958 34 2PY 0.00005 -0.00015 0.21867 -0.49807 0.55420 35 2PZ -0.04105 0.01082 0.00000 -0.00001 0.00000 36 3S -0.00111 0.00002 -0.57377 -0.72036 -0.92862 37 3PX 0.00030 0.00028 0.10236 0.32199 -0.50376 38 3PY 0.00018 -0.00028 0.07508 -0.69414 0.35160 39 3PZ -0.05627 0.01481 0.00002 0.00000 0.00002 40 4XX -0.00005 -0.00008 -0.06593 -0.31762 0.25747 41 4YY 0.00007 0.00012 -0.06057 0.24559 -0.35049 42 4ZZ 0.00041 -0.00004 0.37550 0.08765 0.11355 43 4XY -0.00005 0.00001 -0.00868 0.26946 0.10919 44 4XZ -0.32740 0.07628 0.00006 0.00021 -0.00002 45 4YZ -0.23636 0.07585 0.00002 -0.00010 0.00009 46 8 B 1S 0.00000 -0.00003 0.02468 -0.00999 0.02449 47 2S 0.00001 0.00017 -0.44049 -0.32055 0.78743 48 2PX 0.00022 -0.00006 0.04171 0.84753 0.31843 49 2PY -0.00001 0.00016 -0.36778 0.01098 0.24305 50 2PZ 0.01117 -0.04099 0.00001 0.00000 0.00000 51 3S 0.00009 0.00043 -0.57670 -0.44267 1.08752 52 3PX -0.00024 -0.00004 0.01468 0.86268 0.38147 53 3PY 0.00001 0.00031 -0.12701 0.19198 -0.18998 54 3PZ 0.01531 -0.05618 0.00000 0.00002 -0.00002 55 4XX -0.00003 -0.00010 -0.05541 -0.19396 0.22464 56 4YY -0.00002 0.00012 -0.07096 0.14970 -0.11570 57 4ZZ 0.00003 -0.00028 0.37627 0.05377 -0.13247 58 4XY 0.00005 -0.00003 0.00225 0.42415 0.23586 59 4XZ -0.00344 -0.04928 -0.00005 -0.00019 -0.00003 60 4YZ -0.11089 0.39980 0.00026 -0.00001 0.00011 61 9 B 1S -0.00001 0.00001 0.02464 0.02618 -0.00359 62 2S 0.00026 0.00008 -0.43833 0.84327 -0.11623 63 2PX 0.00019 0.00004 -0.33874 0.25232 0.33310 64 2PY 0.00022 0.00000 0.14722 0.02533 0.83923 65 2PZ 0.02989 0.03016 0.00000 0.00000 0.00001 66 3S 0.00061 -0.00004 -0.57262 1.16436 -0.16026 67 3PX 0.00019 -0.00020 -0.11630 -0.17430 0.40761 68 3PY -0.00010 -0.00009 0.05079 0.21760 0.84816 69 3PZ 0.04097 0.04131 0.00001 -0.00002 0.00003 70 4XX 0.00003 -0.00004 -0.06888 -0.05244 0.32402 71 4YY -0.00011 0.00009 -0.05748 0.16897 -0.34020 72 4ZZ -0.00014 0.00002 0.37534 -0.14223 0.01974 73 4XY 0.00003 0.00002 0.00671 0.23695 0.30629 74 4XZ -0.27411 -0.26720 0.00007 0.00015 0.00009 75 4YZ 0.10702 0.12922 -0.00008 0.00006 -0.00003 76 10 N 1S -0.00001 0.00000 -0.05543 -0.01520 0.03736 77 2S -0.00013 -0.00023 -0.22066 -0.12092 0.29705 78 2PX 0.00001 0.00000 0.02054 0.04180 0.01258 79 2PY -0.00005 0.00000 -0.18291 -0.00929 0.03600 80 2PZ -0.01055 0.03877 0.00000 0.00000 0.00000 81 3S 0.00047 0.00059 1.26908 0.58254 -1.43145 82 3PX 0.00096 0.00018 0.01892 1.89647 0.71552 83 3PY 0.00009 -0.00005 -0.16062 0.03212 0.52464 84 3PZ -0.01972 0.07254 -0.00003 -0.00001 -0.00001 85 4XX -0.00002 -0.00009 0.06887 0.18522 -0.17350 86 4YY 0.00012 0.00022 0.22785 -0.03194 -0.20301 87 4ZZ -0.00017 -0.00011 -0.57897 -0.17055 0.41915 88 4XY -0.00021 -0.00009 -0.02115 -0.49539 -0.20965 89 4XZ -0.10876 -0.04339 0.00001 0.00018 -0.00004 90 4YZ -0.04369 0.11070 -0.00002 0.00000 0.00002 91 11 N 1S -0.00002 0.00002 -0.05541 0.04007 -0.00555 92 2S -0.00032 0.00025 -0.22136 0.31807 -0.04405 93 2PX -0.00007 0.00007 -0.16873 0.03635 0.01263 94 2PY 0.00004 -0.00003 0.07370 -0.00934 0.04198 95 2PZ -0.02829 -0.02852 -0.00001 0.00000 0.00000 96 3S 0.00093 -0.00092 1.26989 -1.53344 0.21226 97 3PX 0.00017 0.00005 -0.14857 0.54434 0.74827 98 3PY 0.00039 -0.00020 0.06324 0.06523 1.87673 99 3PZ -0.05291 -0.05329 -0.00003 -0.00001 -0.00003 100 4XX 0.00025 -0.00016 0.20460 -0.23046 -0.32174 101 4YY -0.00007 -0.00003 0.09203 -0.17280 0.37746 102 4ZZ -0.00029 0.00029 -0.57898 0.44935 -0.06226 103 4XY -0.00030 0.00017 -0.06970 -0.07453 -0.36820 104 4XZ -0.11008 -0.04450 0.00001 -0.00007 0.00003 105 4YZ -0.04263 0.10923 0.00002 -0.00019 0.00013 106 12 N 1S 0.00000 0.00002 -0.05543 -0.02473 -0.03194 107 2S 0.00028 0.00015 -0.22147 -0.19657 -0.25361 108 2PX -0.00001 -0.00004 0.14822 0.03889 0.00779 109 2PY -0.00001 -0.00004 0.10927 -0.01440 0.03921 110 2PZ 0.03885 -0.01023 -0.00002 0.00000 -0.00001 111 3S -0.00048 -0.00059 1.27058 0.94753 1.22252 112 3PX 0.00013 -0.00010 0.13160 1.19061 -0.43899 113 3PY -0.00001 0.00002 0.09384 -1.12206 1.23007 114 3PZ 0.07266 -0.01909 -0.00004 0.00001 -0.00001 115 4XX -0.00013 -0.00008 0.17326 0.47984 -0.12578 116 4YY 0.00005 -0.00004 0.12356 -0.23056 0.44724 117 4ZZ 0.00007 0.00020 -0.57917 -0.27746 -0.35823 118 4XY -0.00037 -0.00010 0.09081 -0.14761 0.07556 119 4XZ -0.11036 -0.04277 -0.00002 -0.00002 -0.00008 120 4YZ -0.04433 0.10903 0.00000 0.00001 0.00011 96 97 98 99 100 V V V V V Eigenvalues -- 2.44113 2.47245 2.49613 2.49619 2.59836 1 1 H 1S -0.00002 -0.00005 -0.06860 0.03637 0.00000 2 2S 0.00029 0.00040 0.31689 -0.16797 0.00008 3 3PX -0.20974 0.00003 -0.04560 -0.23302 0.00004 4 3PY -0.48048 -0.00007 -0.27032 -0.44572 -0.00005 5 3PZ 0.00001 0.00001 -0.00008 -0.00006 -0.04898 6 2 H 1S -0.00005 -0.00012 -0.26903 -0.16844 -0.00003 7 2S -0.00016 -0.00011 -0.14619 -0.09162 -0.00005 8 3PX -0.14298 0.00011 0.01278 -0.04295 -0.00004 9 3PY 0.19391 -0.00014 -0.03834 0.04497 -0.00004 10 3PZ 0.00000 0.00010 0.00017 0.00007 -0.57934 11 3 H 1S -0.00001 0.00002 0.00279 -0.07754 0.00000 12 2S 0.00009 -0.00018 -0.01280 0.35809 0.00002 13 3PX 0.52080 -0.00030 -0.56382 -0.02863 -0.00007 14 3PY 0.05852 -0.00006 -0.06605 0.07225 0.00005 15 3PZ 0.00000 -0.00004 -0.00004 -0.00005 0.25036 16 4 H 1S 0.00000 0.00022 0.28038 -0.14878 0.00003 17 2S 0.00013 0.00021 0.15242 -0.08078 0.00002 18 3PX -0.09637 0.00003 0.00168 0.03204 0.00003 19 3PY -0.22072 0.00004 0.03641 0.05612 0.00000 20 3PZ 0.00000 -0.00002 -0.00011 -0.00002 -0.14085 21 5 H 1S -0.00001 0.00003 0.06578 0.04119 0.00001 22 2S -0.00013 -0.00022 -0.30390 -0.19042 -0.00004 23 3PX -0.31119 -0.00018 -0.12761 0.31791 -0.00002 24 3PY 0.42189 0.00030 0.28019 -0.36381 0.00001 25 3PZ 0.00000 0.00003 0.00006 -0.00002 -0.20137 26 6 H 1S 0.00003 -0.00010 -0.01133 0.31730 0.00000 27 2S -0.00004 -0.00009 -0.00624 0.17224 0.00000 28 3PX 0.23993 0.00011 0.07194 0.00432 0.00002 29 3PY 0.02698 0.00000 0.00868 -0.01427 0.00000 30 3PZ 0.00000 0.00003 -0.00003 0.00003 0.72024 31 7 B 1S 0.00002 0.00000 -0.01309 -0.00820 0.00000 32 2S 0.00031 -0.00019 -0.71117 -0.44483 -0.00002 33 2PX 0.18453 -0.00006 0.30076 0.43851 -0.00002 34 2PY -0.25019 0.00039 0.45782 -0.05275 0.00007 35 2PZ -0.00001 0.00001 -0.00001 -0.00001 -0.02930 36 3S 0.00033 -0.00050 -1.42235 -0.89008 -0.00010 37 3PX 0.44803 0.00060 0.90035 0.09340 0.00009 38 3PY -0.60716 0.00000 0.22168 0.77649 0.00005 39 3PZ -0.00001 0.00000 -0.00004 -0.00001 0.04526 40 4XX 0.08506 0.00027 0.07734 -0.44761 0.00004 41 4YY -0.08510 -0.00037 -0.40908 0.23985 -0.00004 42 4ZZ -0.00001 0.00007 0.25128 0.15716 -0.00001 43 4XY -0.03042 -0.00012 -0.00440 0.17409 -0.00002 44 4XZ -0.00002 0.31060 -0.00021 0.00012 0.15678 45 4YZ 0.00004 -0.42109 0.00022 -0.00011 0.11814 46 8 B 1S 0.00001 0.00000 -0.00056 0.01547 0.00000 47 2S 0.00012 -0.00015 -0.03003 0.83822 0.00005 48 2PX -0.30979 -0.00060 -0.35263 -0.08035 -0.00010 49 2PY -0.03471 -0.00022 -0.06145 0.60048 0.00006 50 2PZ -0.00001 0.00001 -0.00001 -0.00004 0.03645 51 3S 0.00011 -0.00041 -0.06010 1.67657 0.00005 52 3PX -0.75051 0.00012 0.67128 -0.08868 0.00003 53 3PY -0.08415 -0.00039 0.03909 1.00533 0.00002 54 3PZ -0.00001 0.00000 0.00001 -0.00007 -0.05627 55 4XX -0.01963 0.00006 0.08779 0.27751 0.00003 56 4YY 0.01968 -0.00014 -0.10179 0.11378 0.00003 57 4ZZ -0.00003 0.00006 0.01059 -0.29604 -0.00005 58 4XY 0.09976 -0.00048 -0.49586 0.00280 -0.00010 59 4XZ 0.00001 -0.52007 0.00037 -0.00012 -0.02628 60 4YZ -0.00001 -0.05845 0.00001 -0.00008 0.24264 61 9 B 1S 0.00000 0.00000 0.01366 -0.00725 0.00000 62 2S -0.00016 0.00034 0.74137 -0.39311 0.00012 63 2PX 0.12442 0.00034 0.42370 -0.38673 0.00011 64 2PY 0.28477 -0.00005 -0.36814 -0.17582 -0.00006 65 2PZ 0.00001 0.00000 -0.00002 -0.00001 -0.00712 66 3S -0.00035 0.00091 1.48259 -0.78616 0.00017 67 3PX 0.30229 0.00087 0.94377 -0.19629 0.00014 68 3PY 0.69145 -0.00020 -0.06903 0.73290 -0.00003 69 3PZ 0.00003 0.00002 0.00000 0.00002 0.01102 70 4XX -0.06529 0.00011 -0.02661 -0.35130 -0.00001 71 4YY 0.06528 0.00008 0.37239 0.16782 0.00005 72 4ZZ 0.00002 -0.00014 -0.26192 0.13884 -0.00007 73 4XY -0.07004 0.00000 -0.10170 -0.33699 -0.00002 74 4XZ 0.00000 0.20945 -0.00018 0.00001 -0.04253 75 4YZ -0.00004 0.47958 -0.00022 0.00016 0.02192 76 10 N 1S 0.00000 0.00002 0.00194 -0.05394 0.00001 77 2S 0.00006 0.00007 0.00250 -0.06787 0.00000 78 2PX -0.14774 -0.00006 -0.05956 0.00205 -0.00001 79 2PY -0.01660 0.00000 -0.00529 -0.03786 0.00001 80 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.02633 81 3S -0.00012 -0.00055 -0.03839 1.06230 -0.00014 82 3PX 0.82899 0.00045 1.22019 0.20095 0.00007 83 3PY 0.09315 0.00060 0.18804 -1.39700 0.00005 84 3PZ -0.00002 -0.00004 0.00000 -0.00003 -0.15176 85 4XX 0.05385 -0.00014 0.08047 0.44388 -0.00003 86 4YY -0.05383 -0.00002 -0.09374 -0.07345 0.00001 87 4ZZ -0.00001 0.00019 0.01706 -0.47473 0.00006 88 4XY -0.27287 -0.00024 -0.49049 0.04966 -0.00005 89 4XZ -0.00006 0.63114 -0.00041 0.00017 0.10072 90 4YZ 0.00000 0.07091 -0.00002 0.00002 -0.58329 91 11 N 1S -0.00003 -0.00005 -0.04769 0.02530 0.00000 92 2S -0.00001 -0.00015 -0.06024 0.03180 -0.00001 93 2PX 0.05946 -0.00001 -0.04194 -0.00489 0.00001 94 2PY 0.13619 0.00001 -0.01228 -0.05564 -0.00001 95 2PZ 0.00000 0.00000 0.00001 0.00000 0.00516 96 3S 0.00062 0.00121 0.93980 -0.49807 0.00010 97 3PX -0.33466 -0.00119 -0.91131 1.04268 -0.00011 98 3PY -0.76554 0.00028 1.02975 0.73454 0.00010 99 3PZ 0.00004 0.00003 0.00000 -0.00001 0.02968 100 4XX 0.17795 0.00006 -0.14260 -0.28467 -0.00002 101 4YY -0.17779 0.00029 0.47027 0.11092 0.00006 102 4ZZ -0.00021 -0.00042 -0.41988 0.22270 -0.00002 103 4XY 0.19043 0.00023 0.03638 -0.40481 0.00000 104 4XZ 0.00000 -0.25422 0.00021 -0.00003 0.14734 105 4YZ 0.00004 -0.58202 0.00032 -0.00016 0.04866 106 12 N 1S 0.00004 0.00003 0.04576 0.02865 0.00001 107 2S 0.00012 0.00008 0.05784 0.03618 0.00002 108 2PX 0.08818 -0.00003 -0.04475 0.01391 -0.00001 109 2PY -0.11959 0.00003 0.00651 -0.05280 0.00000 110 2PZ 0.00000 -0.00001 -0.00002 -0.00001 0.02118 111 3S -0.00108 -0.00066 -0.90199 -0.56450 -0.00027 112 3PX -0.49645 -0.00053 -0.57396 -1.22399 -0.00017 113 3PY 0.67205 -0.00039 -1.23805 0.39697 -0.00014 114 3PZ -0.00002 -0.00004 -0.00002 -0.00002 0.12204 115 4XX -0.23186 0.00000 0.12842 -0.40874 -0.00005 116 4YY 0.23162 -0.00019 -0.44286 0.21190 -0.00006 117 4ZZ 0.00032 0.00023 0.40292 0.25226 0.00015 118 4XY 0.08291 0.00011 0.16643 0.27870 0.00001 119 4XZ 0.00000 -0.37697 0.00031 -0.00011 -0.42330 120 4YZ -0.00002 0.51119 -0.00027 0.00018 -0.22686 101 102 103 104 105 V V V V V Eigenvalues -- 2.59838 2.71119 2.71121 2.73527 2.90052 1 1 H 1S -0.00001 -0.00189 0.00079 0.00000 0.01883 2 2S 0.00007 0.10009 -0.04254 0.00001 0.00936 3 3PX 0.00001 -0.16649 -0.13971 -0.00001 0.04085 4 3PY -0.00008 -0.13420 -0.42514 -0.00006 -0.27911 5 3PZ 0.26085 -0.00001 -0.00002 0.24889 -0.00002 6 2 H 1S -0.00005 0.00381 -0.03113 -0.00002 0.01189 7 2S -0.00006 0.00302 -0.02410 -0.00001 0.03920 8 3PX -0.00002 -0.07276 -0.15671 -0.00001 0.37381 9 3PY -0.00003 0.13585 -0.09262 0.00001 -0.33110 10 3PZ -0.49712 0.00002 0.00003 -0.47901 -0.00001 11 3 H 1S 0.00000 0.00162 0.00123 0.00000 -0.03593 12 2S 0.00003 -0.08691 -0.06544 0.00005 -0.02788 13 3PX -0.00008 0.27958 -0.39179 -0.00003 0.04949 14 3PY 0.00000 0.11783 0.02096 0.00005 -0.28330 15 3PZ -0.08798 -0.00001 -0.00002 0.24886 0.00004 16 4 H 1S 0.00003 -0.02880 0.01233 -0.00001 0.01433 17 2S 0.00005 -0.02236 0.00959 0.00001 0.04740 18 3PX -0.00002 0.17785 -0.00892 0.00001 -0.29932 19 3PY 0.00003 -0.01219 0.15822 0.00002 -0.36572 20 3PZ 0.75028 0.00003 0.00003 -0.47904 -0.00001 21 5 H 1S 0.00001 0.00025 -0.00202 0.00001 0.01509 22 2S -0.00010 -0.01302 0.10799 -0.00003 0.00684 23 3PX 0.00002 0.27478 0.12053 0.00003 0.05656 24 3PY 0.00005 -0.39455 0.01637 -0.00002 -0.27763 25 3PZ -0.17285 -0.00001 -0.00001 0.24886 0.00000 26 6 H 1S 0.00002 0.02505 0.01882 0.00002 -0.02142 27 2S 0.00001 0.01937 0.01458 0.00003 -0.07252 28 3PX 0.00002 -0.07554 0.13428 0.00001 0.00897 29 3PY 0.00001 -0.15512 -0.09523 -0.00001 0.21974 30 3PZ -0.25317 -0.00001 0.00002 -0.47899 0.00001 31 7 B 1S 0.00000 0.00350 -0.02888 0.00000 0.05443 32 2S -0.00012 -0.08859 0.72649 0.00006 -0.35219 33 2PX 0.00008 -0.31978 -0.26664 0.00001 0.02373 34 2PY 0.00009 0.49051 -0.10816 0.00000 -0.35989 35 2PZ -0.02519 0.00001 0.00001 0.04609 0.00000 36 3S -0.00023 -0.15372 1.26288 0.00002 -0.31031 37 3PX 0.00015 -0.04341 -0.57113 0.00002 0.09783 38 3PY 0.00013 0.20073 -0.39311 0.00003 0.19761 39 3PZ 0.03883 0.00000 0.00002 -0.05858 -0.00001 40 4XX 0.00002 -0.13917 0.01370 -0.00006 -0.16328 41 4YY -0.00005 0.11255 0.20553 0.00003 0.59712 42 4ZZ 0.00004 0.04587 -0.37694 -0.00002 0.22648 43 4XY -0.00001 0.08458 -0.29148 -0.00003 0.15872 44 4XZ 0.13700 0.00000 0.00000 -0.23165 0.00002 45 4YZ 0.09816 0.00000 0.00001 -0.17099 0.00000 46 8 B 1S 0.00000 0.02323 0.01747 0.00000 -0.12555 47 2S 0.00005 -0.58507 -0.43990 0.00001 0.85241 48 2PX -0.00008 -0.32668 0.48662 -0.00001 0.06886 49 2PY 0.00003 -0.26272 -0.11526 0.00006 -0.42641 50 2PZ -0.01280 0.00001 0.00002 0.04608 0.00004 51 3S 0.00008 -1.01703 -0.76486 0.00001 0.73546 52 3PX 0.00007 -0.05048 0.19687 0.00000 -0.05705 53 3PY 0.00008 -0.56709 -0.40021 0.00007 0.44593 54 3PZ 0.01977 0.00003 0.00003 -0.05858 -0.00003 55 4XX 0.00003 -0.31904 -0.20017 0.00001 -0.43391 56 4YY -0.00003 0.14234 0.06736 0.00005 -0.53682 57 4ZZ -0.00002 0.30348 0.22820 -0.00003 -0.53916 58 4XY -0.00010 0.04107 -0.17043 -0.00004 0.04622 59 4XZ 0.01240 0.00002 -0.00004 -0.03217 -0.00002 60 4YZ -0.08491 0.00000 -0.00001 0.28611 0.00003 61 9 B 1S 0.00000 -0.02674 0.01139 0.00000 0.06765 62 2S 0.00009 0.67345 -0.28656 0.00004 -0.44089 63 2PX 0.00004 0.32930 0.11621 0.00002 0.10712 64 2PY -0.00016 0.10807 0.54066 -0.00002 -0.35546 65 2PZ 0.03798 0.00001 0.00002 0.04610 -0.00002 66 3S 0.00016 1.17069 -0.49797 0.00002 -0.38731 67 3PX 0.00012 0.61823 -0.18083 0.00002 -0.18555 68 3PY -0.00005 -0.18921 0.26859 0.00002 0.18366 69 3PZ -0.05860 0.00000 0.00002 -0.05858 0.00000 70 4XX -0.00005 -0.10909 -0.06737 -0.00004 0.00947 71 4YY 0.00010 0.31244 -0.01899 0.00006 0.52754 72 4ZZ -0.00004 -0.34933 0.14867 -0.00002 0.28280 73 4XY -0.00009 0.16772 -0.19323 -0.00004 -0.31634 74 4XZ 0.23329 0.00000 -0.00001 0.26388 -0.00002 75 4YZ -0.10122 0.00000 -0.00002 -0.11525 0.00004 76 10 N 1S 0.00000 0.04373 0.03289 0.00000 -0.02980 77 2S -0.00001 0.47405 0.35649 0.00001 0.18997 78 2PX -0.00002 0.12790 -0.13970 -0.00001 0.00791 79 2PY 0.00000 -0.11712 -0.11460 0.00000 0.03738 80 2PZ 0.00925 0.00000 0.00000 -0.01516 -0.00001 81 3S 0.00011 -1.77853 -1.33752 -0.00007 0.48612 82 3PX 0.00007 0.26111 -0.46716 0.00000 0.01712 83 3PY -0.00009 0.55125 0.34010 -0.00007 -0.22031 84 3PZ 0.05333 0.00002 0.00002 0.08826 -0.00001 85 4XX 0.00005 -0.54225 -0.44710 -0.00003 0.07875 86 4YY -0.00002 0.14392 0.14754 0.00003 -0.00845 87 4ZZ -0.00004 0.43583 0.32780 0.00003 -0.12619 88 4XY -0.00003 -0.19097 0.05578 -0.00002 -0.03808 89 4XZ 0.07572 -0.00001 0.00003 -0.05564 0.00001 90 4YZ 0.21754 0.00000 -0.00003 0.49581 0.00000 91 11 N 1S -0.00001 -0.05033 0.02141 0.00000 0.01871 92 2S -0.00002 -0.54565 0.23225 0.00000 -0.10301 93 2PX 0.00000 0.10814 -0.12855 -0.00001 -0.08566 94 2PY -0.00001 -0.12837 -0.13426 -0.00001 -0.14204 95 2PZ -0.02743 0.00001 0.00000 -0.01516 0.00000 96 3S 0.00017 2.04712 -0.87131 -0.00007 -0.31629 97 3PX -0.00013 -0.63084 0.03605 0.00002 0.15703 98 3PY 0.00019 0.04734 -0.55164 -0.00002 0.04317 99 3PZ -0.15803 0.00000 0.00000 0.08824 0.00000 100 4XX 0.00000 -0.02036 0.12159 -0.00002 0.41555 101 4YY 0.00008 0.47890 -0.31673 -0.00001 -0.46132 102 4ZZ -0.00009 -0.50166 0.21344 0.00004 0.08414 103 4XY -0.00004 0.40570 -0.05188 -0.00001 0.42126 104 4XZ -0.55634 -0.00003 -0.00005 0.45724 0.00001 105 4YZ 0.26423 -0.00001 0.00000 -0.19980 0.00001 106 12 N 1S 0.00001 0.00660 -0.05430 0.00000 0.01538 107 2S 0.00003 0.07160 -0.58871 -0.00001 -0.08301 108 2PX 0.00000 0.12768 -0.11703 0.00002 0.11902 109 2PY 0.00000 -0.13980 -0.11485 0.00000 -0.13154 110 2PZ 0.01817 0.00000 0.00001 -0.01516 -0.00001 111 3S -0.00032 -0.26863 2.20862 -0.00007 -0.26108 112 3PX -0.00020 0.25158 0.55665 -0.00008 -0.14797 113 3PY -0.00025 -0.47279 0.33033 -0.00007 0.02753 114 3PZ 0.10471 -0.00001 0.00003 0.08823 0.00000 115 4XX -0.00002 0.12081 0.12765 -0.00004 0.57279 116 4YY -0.00011 -0.18097 0.36702 -0.00001 -0.61060 117 4ZZ 0.00016 0.06578 -0.54118 0.00005 0.06966 118 4XY 0.00001 0.01394 -0.51447 -0.00003 -0.18005 119 4XZ -0.28080 0.00006 0.00003 -0.40155 -0.00003 120 4YZ -0.30646 -0.00005 0.00000 -0.29619 0.00003 106 107 108 109 110 V V V V V Eigenvalues -- 2.90055 2.90130 3.11329 3.14821 3.14823 1 1 H 1S -0.02898 0.03661 -0.00015 0.26351 -0.37240 2 2S -0.01744 0.20207 -0.00018 0.28817 -0.40765 3 3PX -0.27442 0.30073 -0.11571 0.47133 -0.68001 4 3PY -0.05331 -0.13394 -0.26421 -0.22375 0.28443 5 3PZ 0.00000 0.00000 -0.00002 -0.00002 0.00001 6 2 H 1S 0.01951 -0.08287 0.00000 0.42559 0.03974 7 2S 0.06580 -0.24112 0.00000 0.45106 0.04218 8 3PX 0.01313 -0.19753 0.22146 0.52022 0.11648 9 3PY 0.31188 -0.16173 -0.30026 0.39657 -0.05499 10 3PZ -0.00002 -0.00001 0.00001 -0.00002 -0.00001 11 3 H 1S -0.00168 0.03508 0.00008 0.19137 0.41534 12 2S 0.00142 0.20094 0.00009 0.20936 0.45404 13 3PX -0.28342 -0.03113 0.28666 -0.06039 -0.08348 14 3PY -0.04467 0.31595 0.03239 0.37437 0.81778 15 3PZ 0.00000 -0.00001 0.00001 -0.00003 -0.00005 16 4 H 1S -0.02043 -0.08221 0.00003 -0.24656 0.34978 17 2S -0.06789 -0.23902 0.00002 -0.26132 0.37078 18 3PX 0.05276 0.22634 0.14927 0.30997 -0.51899 19 3PY -0.35190 -0.10386 0.34187 -0.23699 0.15483 20 3PZ 0.00001 -0.00001 -0.00002 0.00000 -0.00002 21 5 H 1S 0.03218 0.03567 0.00004 -0.45472 -0.04102 22 2S 0.02454 0.20142 0.00004 -0.49745 -0.04518 23 3PX -0.28251 -0.25485 -0.17127 0.72311 0.07725 24 3PY -0.04927 -0.19648 0.23201 0.53572 0.03208 25 3PZ 0.00001 0.00002 0.00001 -0.00002 -0.00001 26 6 H 1S -0.00255 -0.08321 -0.00010 -0.17890 -0.38723 27 2S -0.00812 -0.24224 -0.00012 -0.18962 -0.41036 28 3PX -0.54317 -0.02045 -0.37066 -0.13363 -0.01886 29 3PY -0.04364 0.25746 -0.04145 0.26169 0.59672 30 3PZ 0.00000 -0.00001 0.00001 0.00000 0.00001 31 7 B 1S 0.11240 0.05928 -0.00001 -0.00337 -0.00029 32 2S -0.76112 -1.01229 -0.00024 0.26270 0.02342 33 2PX -0.40134 0.05176 -0.21963 0.33833 0.00365 34 2PY -0.10836 0.02811 0.29797 0.24446 0.05863 35 2PZ 0.00001 0.00000 0.00001 -0.00001 0.00000 36 3S -0.65723 -0.64526 -0.00028 0.26861 0.02414 37 3PX 0.35356 0.13347 -0.04480 0.21120 0.00079 38 3PY 0.19838 0.10178 0.06085 0.15233 0.03927 39 3PZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 40 4XX 0.64282 0.06255 0.53509 0.38816 0.06150 41 4YY 0.22775 -0.06804 -0.53537 0.10632 -0.01668 42 4ZZ 0.48184 0.51008 0.00007 -0.13974 -0.01255 43 4XY -0.01116 0.28611 -0.19090 0.53639 0.03891 44 4XZ -0.00002 0.00002 -0.00002 -0.00003 0.00000 45 4YZ 0.00001 -0.00002 -0.00001 -0.00002 0.00000 46 8 B 1S -0.00682 0.05749 0.00000 0.00143 0.00313 47 2S 0.03696 -1.00033 -0.00018 -0.11071 -0.24039 48 2PX -0.33327 0.01240 0.36786 0.02131 -0.06153 49 2PY -0.06506 -0.06369 0.04137 0.17920 0.37676 50 2PZ -0.00001 0.00001 0.00001 -0.00001 -0.00003 51 3S 0.03551 -0.63484 -0.00012 -0.11302 -0.24542 52 3PX 0.10909 0.01632 0.07509 0.01602 -0.03955 53 3PY 0.03762 -0.16064 0.00844 0.11207 0.23438 54 3PZ 0.00000 0.00001 0.00000 0.00000 -0.00001 55 4XX 0.06969 -0.26023 -0.12431 0.08963 0.20942 56 4YY -0.12953 0.24084 0.12422 -0.29759 -0.66053 57 4ZZ -0.02538 0.50248 0.00008 0.05888 0.12784 58 4XY -0.50707 -0.05772 0.63086 0.08064 0.10041 59 4XZ 0.00006 -0.00003 -0.00005 0.00000 -0.00001 60 4YZ 0.00000 0.00004 0.00001 0.00003 0.00007 61 9 B 1S -0.10306 0.06259 0.00001 0.00194 -0.00273 62 2S 0.68108 -1.03469 0.00003 -0.15228 0.21485 63 2PX -0.40705 -0.04414 -0.14824 0.23637 -0.30280 64 2PY -0.02667 0.01615 -0.33921 -0.06291 0.16091 65 2PZ 0.00000 0.00001 -0.00002 0.00000 0.00000 66 3S 0.59416 -0.66477 0.00019 -0.15582 0.21996 67 3PX 0.36383 -0.16438 -0.03030 0.14832 -0.18851 68 3PY -0.09093 0.07279 -0.06917 -0.03691 0.10210 69 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 70 4XX -0.61652 0.18241 -0.41070 -0.31798 0.48461 71 4YY -0.19447 -0.16211 0.41103 0.03133 -0.07936 72 4ZZ -0.43475 0.52424 -0.00002 0.08097 -0.11434 73 4XY -0.16054 -0.22109 -0.43979 0.25589 -0.32398 74 4XZ -0.00001 -0.00001 -0.00003 0.00000 -0.00002 75 4YZ -0.00002 -0.00005 0.00003 0.00000 0.00001 76 10 N 1S -0.00296 -0.07356 -0.00002 -0.01798 -0.03884 77 2S 0.01063 -0.06663 0.00015 0.13959 0.30195 78 2PX -0.19602 -0.00314 -0.29415 0.05552 -0.06474 79 2PY -0.01898 0.05485 -0.03300 0.14081 0.28405 80 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 81 3S 0.05414 1.56901 0.00028 0.12955 0.27971 82 3PX 0.12359 0.01454 -0.14945 -0.05951 -0.03881 83 3PY -0.00225 -0.14768 -0.01674 0.22099 0.48859 84 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 85 4XX -0.13984 0.46638 -0.13456 -0.11591 -0.18181 86 4YY 0.14773 -0.23626 0.13460 0.11397 0.17781 87 4ZZ -0.01506 -0.47348 -0.00009 -0.06900 -0.14900 88 4XY 0.76974 0.07989 0.68291 0.11016 -0.11217 89 4XZ -0.00001 -0.00002 0.00002 -0.00001 0.00001 90 4YZ 0.00000 0.00000 -0.00001 -0.00001 -0.00002 91 11 N 1S -0.02709 -0.07226 -0.00001 -0.02477 0.03521 92 2S 0.15666 -0.07429 -0.00012 0.19235 -0.27317 93 2PX -0.01440 0.04817 0.11847 0.19445 -0.22156 94 2PY -0.11256 -0.02292 0.27132 -0.01530 0.14590 95 2PZ 0.00001 0.00001 0.00000 0.00000 -0.00001 96 3S 0.45285 1.54739 0.00045 0.17835 -0.25315 97 3PX -0.14561 -0.12718 0.06018 0.27353 -0.41432 98 3PY 0.13766 0.05666 0.13819 -0.15313 0.15716 99 3PZ 0.00000 0.00001 0.00000 0.00001 -0.00001 100 4XX 0.28228 -0.12429 -0.44518 0.16189 -0.06344 101 4YY -0.21673 0.35128 0.44528 -0.16460 0.06755 102 4ZZ -0.11957 -0.46779 -0.00011 -0.09503 0.13508 103 4XY 0.33007 0.30618 -0.47604 -0.02259 0.20961 104 4XZ 0.00000 0.00000 0.00002 0.00003 -0.00002 105 4YZ 0.00002 -0.00004 -0.00002 -0.00001 0.00001 106 12 N 1S 0.02696 -0.07310 -0.00001 0.04277 0.00405 107 2S -0.17026 -0.06933 0.00005 -0.33215 -0.03120 108 2PX -0.02593 -0.04097 0.17574 0.26025 -0.02235 109 2PY 0.09010 -0.03601 -0.23824 0.18310 0.08030 110 2PZ -0.00002 0.00002 0.00000 -0.00002 0.00000 111 3S -0.44063 1.56147 0.00003 -0.30765 -0.02893 112 3PX -0.12714 0.11508 0.08945 0.43130 0.06281 113 3PY -0.16174 0.08859 -0.12129 0.32244 -0.00037 114 3PZ 0.00000 0.00003 0.00000 -0.00002 0.00000 115 4XX -0.31314 0.02442 0.57975 -0.07286 0.11822 116 4YY 0.24947 0.20462 -0.57983 0.07761 -0.11757 117 4ZZ 0.11462 -0.47148 -0.00001 0.16405 0.01555 118 4XY 0.13983 -0.39965 -0.20691 -0.23459 -0.06639 119 4XZ 0.00001 -0.00002 0.00001 0.00007 -0.00001 120 4YZ -0.00003 -0.00004 0.00002 0.00005 0.00001 111 112 113 114 115 V V V V V Eigenvalues -- 3.15239 3.44217 3.44221 3.56572 3.62911 1 1 H 1S -0.27759 0.08403 -0.22990 0.08288 -0.01639 2 2S -0.15555 0.11850 -0.32397 0.46153 -0.00024 3 3PX -0.48850 0.14777 -0.35878 0.14428 -0.02860 4 3PY 0.21331 -0.02457 0.17131 -0.06297 -0.02321 5 3PZ 0.00001 -0.00001 0.00000 0.00000 -0.00001 6 2 H 1S -0.36240 0.51455 0.61481 -0.34161 0.20513 7 2S -0.40244 0.28594 0.34163 -0.12147 0.15950 8 3PX -0.45093 0.29109 0.61966 -0.21312 0.27875 9 3PY -0.33292 0.49485 0.22265 -0.15697 0.08928 10 3PZ 0.00001 -0.00004 -0.00006 0.00005 -0.00002 11 3 H 1S -0.27582 -0.24106 0.04214 0.08326 -0.32144 12 2S -0.15366 -0.33978 0.05940 0.46144 -0.00910 13 3PX 0.05913 0.05318 0.02997 -0.01762 0.01961 14 3PY -0.52628 -0.41333 0.07667 0.15680 -0.33225 15 3PZ 0.00005 0.00002 -0.00001 -0.00001 0.00002 16 4 H 1S -0.36175 0.27527 -0.75306 -0.34159 -0.01016 17 2S -0.40179 0.15295 -0.41845 -0.12150 -0.00782 18 3PX 0.51267 -0.14834 0.74850 0.24260 -0.06850 19 3PY -0.22419 0.36608 -0.21678 -0.10585 -0.19089 20 3PZ 0.00001 -0.00001 0.00003 0.00002 0.00001 21 5 H 1S -0.27694 0.15702 0.18772 0.08290 0.33795 22 2S -0.15492 0.22138 0.26459 0.46143 0.01008 23 3PX 0.42800 -0.23617 -0.24625 -0.12670 -0.27228 24 3PY 0.31564 -0.13706 -0.21277 -0.09342 -0.21965 25 3PZ -0.00001 0.00001 0.00001 0.00001 0.00001 26 6 H 1S -0.36344 -0.78985 0.13810 -0.34124 -0.19545 27 2S -0.40356 -0.43894 0.07674 -0.12118 -0.15192 28 3PX -0.06265 -0.04017 0.30367 -0.02958 -0.13751 29 3PY 0.55859 0.81105 -0.10848 0.26261 0.25023 30 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 31 7 B 1S -0.01556 0.09777 0.11688 0.22268 -0.31549 32 2S 0.26895 -0.70381 -0.84148 -1.46855 2.44414 33 2PX 0.18425 -0.27127 -0.06321 -0.30584 -0.02075 34 2PY 0.13598 0.06876 -0.27153 -0.22556 -0.02078 35 2PZ -0.00001 0.00001 0.00000 0.00001 0.00000 36 3S 0.16650 0.04621 0.05516 -0.10767 -0.57576 37 3PX -0.03716 -0.06949 -0.31026 -0.46968 0.16208 38 3PY -0.02736 -0.28534 -0.03295 -0.34651 0.13939 39 3PZ 0.00000 0.00000 0.00001 0.00002 -0.00001 40 4XX 0.18059 0.37267 0.16390 0.96479 -1.64623 41 4YY -0.01127 0.28102 0.61748 1.21932 -1.52178 42 4ZZ -0.12364 0.41737 0.49899 0.81148 -1.16744 43 4XY 0.35845 -0.39597 -0.37291 -0.47602 -0.10302 44 4XZ -0.00002 0.00001 0.00001 -0.00001 0.00002 45 4YZ -0.00002 0.00001 0.00000 0.00002 0.00001 46 8 B 1S -0.01556 -0.15009 0.02626 0.22235 0.30040 47 2S 0.26824 1.08052 -0.18903 -1.46591 -2.32682 48 2PX 0.02539 0.07867 0.27077 -0.04246 -0.00203 49 2PY -0.22663 -0.26521 0.07836 0.37766 -0.02758 50 2PZ 0.00002 0.00002 0.00000 -0.00003 0.00000 51 3S 0.16587 -0.07099 0.01235 -0.10814 0.54776 52 3PX -0.00524 -0.00349 -0.24729 -0.06512 -0.00426 53 3PY 0.04658 -0.34834 0.03302 0.57985 0.20424 54 3PZ 0.00000 0.00003 -0.00001 -0.00003 -0.00002 55 4XX -0.23158 -0.97911 0.12872 1.51131 1.42116 56 4YY 0.39963 -0.02428 0.04688 0.66953 1.59529 57 4ZZ -0.12327 -0.64074 0.11209 0.81023 1.11155 58 4XY -0.08299 -0.08691 0.23117 0.11057 -0.06852 59 4XZ 0.00000 0.00000 -0.00003 0.00002 0.00001 60 4YZ -0.00003 -0.00006 0.00000 0.00001 -0.00005 61 9 B 1S -0.01555 0.05232 -0.14309 0.22276 0.01546 62 2S 0.26917 -0.37659 1.03014 -1.46907 -0.11949 63 2PX -0.21035 0.19312 -0.19921 0.34832 -0.00479 64 2PY 0.09192 0.20482 0.19270 -0.15208 -0.00816 65 2PZ 0.00001 0.00001 0.00001 -0.00001 0.00000 66 3S 0.16696 0.02483 -0.06755 -0.10738 0.02799 67 3PX 0.04207 0.01824 -0.33582 0.53509 0.02365 68 3PY -0.01833 -0.25968 0.05464 -0.23367 0.02743 69 3PZ 0.00000 -0.00001 0.00001 -0.00001 0.00001 70 4XX 0.30641 0.19093 -0.11807 0.79915 0.02836 71 4YY -0.13621 0.15889 -0.83844 1.38565 0.12689 72 4ZZ -0.12376 0.22333 -0.61088 0.81174 0.05718 73 4XY -0.27571 0.28176 -0.33849 0.36557 -0.06026 74 4XZ 0.00000 0.00000 -0.00002 0.00002 -0.00001 75 4YZ -0.00001 -0.00001 0.00000 0.00003 0.00001 76 10 N 1S -0.06407 -0.06466 0.01133 -0.01425 -0.10762 77 2S 0.34811 0.18737 -0.03277 0.22084 0.13070 78 2PX -0.02923 -0.06505 -0.06740 -0.02574 0.06611 79 2PY 0.25990 0.45886 -0.08906 0.22965 0.11619 80 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 3S 0.40950 0.61426 -0.10762 -0.65442 1.17987 82 3PX -0.05173 -0.14535 -0.31855 -0.07221 0.40096 83 3PY 0.46130 0.76824 -0.17288 0.64418 -0.16239 84 3PZ 0.00000 0.00001 0.00000 0.00001 -0.00002 85 4XX -0.19026 -0.69400 0.17829 -0.78327 -0.21635 86 4YY 0.09120 0.63024 -0.16709 0.35822 0.00444 87 4ZZ -0.25995 -0.33339 0.05838 -0.02502 -0.47131 88 4XY -0.03715 -0.22548 -0.24945 -0.14990 -0.08379 89 4XZ 0.00000 0.00000 0.00001 0.00001 -0.00001 90 4YZ -0.00001 -0.00002 0.00000 0.00000 0.00000 91 11 N 1S -0.06389 0.02251 -0.06169 -0.01440 -0.00550 92 2S 0.34681 -0.06517 0.17862 0.22102 0.00687 93 2PX 0.23858 -0.17736 0.39402 0.21194 0.06376 94 2PY -0.10413 -0.00260 -0.20141 -0.09261 0.13195 95 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 96 3S 0.40818 -0.21402 0.58628 -0.65266 0.05975 97 3PX 0.42340 -0.37712 0.63414 0.59380 0.27388 98 3PY -0.18503 -0.18472 -0.40472 -0.25970 0.65243 99 3PZ 0.00001 0.00000 0.00002 0.00000 -0.00001 100 4XX 0.04824 -0.32615 0.35227 0.18523 -0.06408 101 4YY -0.14721 0.34818 -0.41319 -0.61052 0.05301 102 4ZZ -0.25926 0.11611 -0.31806 -0.02569 -0.02403 103 4XY -0.12131 0.01723 -0.62445 -0.49592 -0.07314 104 4XZ 0.00003 -0.00003 0.00003 0.00003 0.00000 105 4YZ -0.00002 0.00000 -0.00002 0.00002 0.00001 106 12 N 1S -0.06395 0.04213 0.05037 -0.01438 0.11308 107 2S 0.34728 -0.12195 -0.14581 0.22097 -0.13706 108 2PX -0.20996 0.27847 0.26042 -0.18610 0.05102 109 2PY -0.15466 0.13094 0.25441 -0.13735 0.12184 110 2PZ 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 111 3S 0.40860 -0.40046 -0.47858 -0.65301 -1.24102 112 3PX -0.37244 0.56387 0.35840 -0.52140 -0.36941 113 3PY -0.27487 0.09100 0.53624 -0.38514 0.13430 114 3PZ 0.00002 -0.00001 -0.00002 -0.00002 -0.00004 115 4XX -0.00668 -0.29689 0.02131 -0.03971 0.03473 116 4YY -0.09229 0.33833 0.02841 -0.38551 0.18725 117 4ZZ -0.25950 0.21723 0.25965 -0.02559 0.49535 118 4XY 0.15857 -0.42901 -0.64688 0.64595 -0.12926 119 4XZ -0.00006 0.00007 0.00004 -0.00003 0.00000 120 4YZ -0.00005 0.00002 0.00006 0.00000 0.00002 116 117 118 119 120 V V V V V Eigenvalues -- 3.62913 4.02028 4.16614 4.16622 4.31300 1 1 H 1S 0.38073 0.43373 -0.01071 0.02343 -0.10163 2 2S 0.01122 -0.17187 -0.17360 0.37622 -0.14974 3 3PX 0.36025 0.41575 0.02094 0.08563 -0.13653 4 3PY -0.15886 -0.18158 0.12653 0.02514 0.05961 5 3PZ -0.00001 -0.00001 0.00001 0.00000 0.00000 6 2 H 1S -0.10713 -0.20238 -0.29578 -0.41850 0.59195 7 2S -0.08323 -0.15138 -0.01879 -0.02651 -0.05672 8 3PX -0.00983 -0.20354 -0.27608 -0.35626 0.43888 9 3PY -0.23043 -0.15013 -0.16975 -0.28672 0.32367 10 3PZ 0.00001 0.00002 0.00002 0.00004 -0.00005 11 3 H 1S -0.20455 0.43366 0.02585 -0.00240 -0.10152 12 2S -0.00576 -0.17199 0.41243 -0.03784 -0.14967 13 3PX 0.05110 -0.05063 0.00407 0.13625 0.01661 14 3PY -0.20709 0.45074 0.07611 0.00833 -0.14792 15 3PZ 0.00002 -0.00003 -0.00001 0.00000 0.00001 16 4 H 1S 0.23115 -0.20234 -0.21460 0.46549 0.59196 17 2S 0.17972 -0.15136 -0.01361 0.02951 -0.05673 18 3PX -0.28984 0.23174 0.22683 -0.46011 -0.49973 19 3PY 0.11709 -0.10120 -0.06596 0.21621 0.21825 20 3PZ -0.00001 0.00001 0.00000 -0.00002 -0.00002 21 5 H 1S -0.17613 0.43368 -0.01477 -0.02117 -0.10162 22 2S -0.00487 -0.17184 -0.23912 -0.33831 -0.14968 23 3PX 0.16380 -0.36503 -0.03148 0.09650 0.11988 24 3PY 0.08472 -0.26932 0.11570 -0.02702 0.08840 25 3PZ -0.00001 0.00002 0.00000 -0.00001 -0.00001 26 6 H 1S -0.12449 -0.20247 0.51022 -0.04686 0.59197 27 2S -0.09671 -0.15146 0.03233 -0.00296 -0.05673 28 3PX 0.15105 -0.02824 0.06523 0.02729 0.06088 29 3PY 0.18612 0.25146 -0.55322 0.05456 -0.54193 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 31 7 B 1S 0.16463 -0.19176 0.03824 0.05416 0.02319 32 2S -1.27503 1.28629 -0.27733 -0.39275 -0.59792 33 2PX 0.01683 -0.09239 -0.10665 -0.01216 -0.07579 34 2PY 0.00206 -0.06813 0.05822 -0.10578 -0.05602 35 2PZ 0.00000 0.00001 0.00001 0.00000 0.00000 36 3S 0.30024 -0.57821 -0.52143 -0.73747 -0.54287 37 3PX -0.10813 0.45959 0.76692 0.40087 0.30868 38 3PY -0.04156 0.33938 -0.10921 0.77273 0.22772 39 3PZ 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 40 4XX 0.78166 -1.08669 0.47358 0.21011 0.51915 41 4YY 0.87148 -0.78906 0.06583 0.55387 0.48478 42 4ZZ 0.60915 -0.63581 0.15662 0.22171 0.14164 43 4XY 0.08092 -0.55607 -0.12649 -0.01427 0.06451 44 4XZ -0.00001 0.00001 -0.00001 0.00000 -0.00001 45 4YZ 0.00000 0.00002 0.00001 0.00000 0.00000 46 8 B 1S 0.19118 -0.19173 -0.06610 0.00609 0.02316 47 2S -1.48082 1.28604 0.47939 -0.04417 -0.59769 48 2PX 0.00990 -0.01281 0.02216 0.13259 -0.01054 49 2PY -0.01627 0.11411 -0.08651 0.02306 0.09367 50 2PZ 0.00000 -0.00002 0.00001 0.00000 -0.00001 51 3S 0.34854 -0.57854 0.89925 -0.08254 -0.54289 52 3PX -0.04349 0.06378 -0.16688 -0.64862 0.04284 53 3PY 0.12542 -0.56807 0.93980 -0.16083 -0.38118 54 3PZ -0.00002 0.00004 -0.00005 -0.00001 0.00004 55 4XX 0.88561 -0.44614 -0.54618 -0.01173 0.44495 56 4YY 1.03413 -1.42916 -0.38602 0.09754 0.55863 57 4ZZ 0.70742 -0.63569 -0.27059 0.02491 0.14156 58 4XY 0.05220 0.12918 0.00912 0.31364 -0.01496 59 4XZ 0.00001 0.00000 -0.00001 -0.00004 0.00001 60 4YZ -0.00002 0.00006 0.00001 0.00000 -0.00003 61 9 B 1S -0.35548 -0.19179 0.02772 -0.06020 0.02319 62 2S 2.75374 1.28655 -0.20095 0.43654 -0.59786 63 2PX 0.02971 0.10523 0.08319 -0.05138 0.08639 64 2PY -0.01345 -0.04592 0.09745 0.08406 -0.03774 65 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 66 3S -0.64882 -0.57829 -0.37835 0.82017 -0.54296 67 3PX -0.21973 -0.52354 -0.60916 0.68486 -0.35163 68 3PY 0.09751 0.22885 -0.39313 -0.60289 0.15360 69 3PZ 0.00001 0.00001 -0.00003 -0.00002 0.00001 70 4XX -1.86631 -1.28066 0.35894 -0.29185 0.54171 71 4YY -1.70321 -0.59546 0.03218 -0.55742 0.46227 72 4ZZ -1.31536 -0.63593 0.11351 -0.24649 0.14162 73 4XY 0.09635 0.42693 0.22558 0.03233 -0.04953 74 4XZ 0.00001 0.00002 0.00001 0.00001 0.00000 75 4YZ -0.00001 0.00001 -0.00001 -0.00002 0.00002 76 10 N 1S -0.06847 -0.16780 -0.41213 0.03788 -0.23296 77 2S 0.08324 0.10047 0.48985 -0.04501 0.45177 78 2PX -0.13058 -0.01190 0.01365 0.03073 0.02066 79 2PY 0.05456 0.10582 -0.09490 0.01230 -0.18365 80 2PZ 0.00000 0.00000 0.00001 0.00000 0.00001 81 3S 0.75071 2.07628 3.46086 -0.31816 1.60262 82 3PX -0.57939 0.05644 0.04502 -0.27831 0.03940 83 3PY -0.19694 -0.50305 -0.62599 0.02671 -0.35045 84 3PZ -0.00001 -0.00002 -0.00001 0.00001 -0.00001 85 4XX -0.16044 -0.66331 -1.32922 0.12082 -0.74794 86 4YY 0.02562 -0.00201 -1.73397 0.16072 -1.39236 87 4ZZ -0.29987 -0.59809 -1.22781 0.11286 -0.54754 88 4XY 0.06161 -0.08686 0.05380 0.00211 0.08462 89 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 90 4YZ 0.00001 0.00001 0.00001 0.00001 -0.00001 91 11 N 1S 0.12741 -0.16800 0.17320 -0.37581 -0.23295 92 2S -0.15450 0.10065 -0.20592 0.44669 0.45172 93 2PX -0.11455 0.09761 0.04858 -0.07477 -0.16935 94 2PY 0.05692 -0.04259 0.01052 0.04730 0.07393 95 2PZ -0.00001 0.00000 0.00001 -0.00002 -0.00001 96 3S -1.39811 2.07811 -1.45408 3.15560 1.60253 97 3PX 0.23676 -0.46423 0.14155 -0.56997 -0.32317 98 3PY -0.07013 0.20288 -0.33416 0.12336 0.14114 99 3PZ -0.00001 0.00001 0.00002 0.00002 -0.00001 100 4XX 0.02320 -0.10289 0.70731 -1.52370 -1.29459 101 4YY 0.22701 -0.56372 0.58027 -1.26980 -0.84566 102 4ZZ 0.55809 -0.59873 0.51597 -1.11955 -0.54753 103 4XY 0.12073 -0.28730 -0.06966 0.16271 0.27994 104 4XZ -0.00001 0.00001 0.00002 -0.00002 -0.00002 105 4YZ 0.00001 0.00001 -0.00001 0.00000 0.00001 106 12 N 1S -0.05895 -0.16796 0.23880 0.33795 -0.23297 107 2S 0.07164 0.10058 -0.28388 -0.40167 0.45176 108 2PX -0.12480 -0.08572 -0.06023 -0.05228 0.14871 109 2PY 0.06944 -0.06319 -0.01192 -0.06154 0.10966 110 2PZ 0.00001 0.00001 0.00002 0.00003 -0.00003 111 3S 0.64626 2.07786 -2.00494 -2.83793 1.60275 112 3PX -0.28194 0.40759 -0.15912 -0.50799 0.28383 113 3PY 0.57243 0.30083 -0.39621 -0.17751 0.20934 114 3PZ 0.00001 0.00003 -0.00001 -0.00003 -0.00001 115 4XX -0.11089 -0.23305 0.92801 1.30293 -1.16772 116 4YY -0.00517 -0.43327 0.84715 1.20905 -0.97268 117 4ZZ -0.25815 -0.59862 0.71142 1.00679 -0.54759 118 4XY 0.10092 0.37413 0.13117 0.18926 -0.36451 119 4XZ -0.00002 -0.00001 -0.00002 -0.00003 0.00003 120 4YZ 0.00002 0.00000 -0.00003 -0.00001 0.00002 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.21119 2 2S 0.22740 0.26853 3 3PX 0.00780 0.00744 0.00033 4 3PY -0.00340 -0.00325 -0.00014 0.00008 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 6 2 H 1S -0.01649 -0.02799 0.00042 0.00026 0.00000 7 2S -0.00714 -0.01418 0.00037 0.00044 0.00000 8 3PX 0.00021 0.00117 0.00001 0.00000 0.00000 9 3PY -0.00076 -0.00290 0.00005 -0.00009 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 11 3 H 1S -0.00565 -0.01762 0.00010 -0.00031 0.00000 12 2S -0.01763 -0.04102 -0.00010 -0.00058 0.00000 13 3PX -0.00026 -0.00059 0.00000 0.00001 0.00000 14 3PY 0.00019 0.00008 0.00001 -0.00001 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00258 0.01148 0.00013 -0.00006 0.00000 17 2S 0.00325 0.01221 0.00004 -0.00002 0.00000 18 3PX 0.00023 0.00043 -0.00001 -0.00001 0.00000 19 3PY -0.00010 -0.00019 -0.00001 -0.00002 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 21 5 H 1S -0.00565 -0.01762 0.00029 0.00013 0.00000 22 2S -0.01762 -0.04100 0.00036 0.00047 0.00000 23 3PX -0.00032 -0.00045 -0.00001 0.00000 0.00000 24 3PY 0.00007 0.00038 -0.00001 0.00001 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.01649 -0.02800 0.00009 -0.00049 0.00000 27 2S -0.00715 -0.01418 -0.00007 -0.00057 0.00000 28 3PX 0.00070 0.00292 -0.00007 -0.00002 0.00000 29 3PY 0.00036 0.00112 -0.00007 -0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 31 7 B 1S -0.00667 -0.00989 0.00007 0.00013 0.00000 32 2S 0.01332 0.02982 -0.00029 0.00002 0.00000 33 2PX -0.02348 -0.06636 0.00065 -0.00031 0.00000 34 2PY 0.01293 0.02919 0.00033 0.00020 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 36 3S 0.02016 0.02593 0.00041 -0.00026 0.00000 37 3PX -0.00619 -0.00769 -0.00018 -0.00001 0.00000 38 3PY 0.01177 0.02081 0.00005 -0.00028 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 40 4XX -0.00199 -0.00063 -0.00005 0.00015 0.00000 41 4YY 0.00035 -0.00113 0.00001 -0.00008 0.00000 42 4ZZ -0.00027 -0.00147 0.00004 -0.00002 0.00000 43 4XY -0.00200 -0.00569 0.00003 0.00005 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00014 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 46 8 B 1S -0.00667 -0.00989 -0.00005 -0.00014 0.00000 47 2S 0.01332 0.02982 -0.00021 0.00020 0.00000 48 2PX -0.02545 -0.06651 0.00040 0.00009 0.00000 49 2PY 0.00843 0.02883 -0.00054 0.00045 0.00000 50 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00026 51 3S 0.02015 0.02592 0.00047 -0.00012 0.00000 52 3PX -0.01284 -0.02049 -0.00025 -0.00003 0.00000 53 3PY -0.00347 -0.00852 -0.00008 -0.00021 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 55 4XX 0.00100 0.00401 -0.00002 0.00005 0.00000 56 4YY -0.00264 -0.00578 -0.00006 -0.00006 0.00000 57 4ZZ -0.00027 -0.00147 0.00004 -0.00002 0.00000 58 4XY 0.00120 -0.00072 0.00012 0.00006 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00017 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 61 9 B 1S -0.07013 -0.04157 -0.00345 0.00151 0.00000 62 2S 0.10331 0.06313 0.00579 -0.00253 0.00000 63 2PX -0.20400 -0.24332 -0.00621 0.00377 0.00000 64 2PY 0.08909 0.10627 0.00377 0.00078 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00194 66 3S 0.08993 0.07572 0.00403 -0.00176 0.00000 67 3PX -0.04459 -0.03303 -0.00222 0.00113 0.00000 68 3PY 0.01948 0.01443 0.00113 -0.00014 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00107 70 4XX 0.01092 0.01459 0.00035 0.00005 0.00000 71 4YY -0.00748 -0.01221 -0.00015 -0.00014 0.00000 72 4ZZ -0.00229 0.00059 -0.00022 0.00010 0.00000 73 4XY -0.01147 -0.01670 -0.00014 0.00028 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00013 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00006 76 10 N 1S 0.00876 0.01323 -0.00044 -0.00053 0.00000 77 2S -0.02134 -0.02947 0.00066 0.00119 0.00000 78 2PX 0.04284 0.12382 -0.00200 -0.00065 0.00000 79 2PY 0.00183 -0.00094 0.00005 -0.00159 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 81 3S -0.03499 -0.04890 0.00041 0.00125 0.00000 82 3PX 0.02112 0.05898 -0.00085 -0.00022 0.00000 83 3PY -0.00897 -0.00917 -0.00043 -0.00051 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 85 4XX 0.00675 0.00782 0.00022 -0.00007 0.00000 86 4YY -0.00425 -0.00542 -0.00016 -0.00002 0.00000 87 4ZZ 0.00040 0.00102 -0.00004 -0.00001 0.00000 88 4XY -0.00083 -0.00226 0.00003 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 91 11 N 1S 0.00004 0.00099 0.00009 -0.00004 0.00000 92 2S 0.00001 -0.00327 -0.00012 0.00005 0.00000 93 2PX 0.00063 0.00970 0.00024 -0.00045 0.00000 94 2PY -0.00028 -0.00425 -0.00045 -0.00059 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 96 3S 0.00588 0.01240 -0.00021 0.00009 0.00000 97 3PX 0.00363 0.00748 0.00021 -0.00031 0.00000 98 3PY -0.00159 -0.00328 -0.00031 -0.00038 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00140 100 4XX 0.00043 0.00165 -0.00001 0.00001 0.00000 101 4YY -0.00077 -0.00177 0.00000 0.00000 0.00000 102 4ZZ 0.00030 -0.00014 0.00003 -0.00001 0.00000 103 4XY -0.00074 -0.00213 0.00001 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 12 N 1S 0.00876 0.01323 0.00009 0.00068 0.00000 107 2S -0.02134 -0.02947 -0.00042 -0.00130 0.00000 108 2PX 0.02778 0.08485 -0.00148 0.00053 0.00000 109 2PY -0.03267 -0.09019 -0.00016 -0.00212 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 111 3S -0.03498 -0.04889 -0.00063 -0.00115 0.00000 112 3PX 0.02094 0.04681 -0.00034 0.00004 0.00000 113 3PY -0.00940 -0.03704 0.00025 -0.00102 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 115 4XX 0.00155 0.00265 0.00003 0.00004 0.00000 116 4YY 0.00095 -0.00025 0.00009 -0.00002 0.00000 117 4ZZ 0.00040 0.00102 -0.00002 0.00003 0.00000 118 4XY -0.00639 -0.00779 -0.00016 0.00014 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 6 7 8 9 10 6 2 H 1S 0.21647 7 2S 0.12060 0.07785 8 3PX 0.01002 0.00411 0.00088 9 3PY 0.00739 0.00303 0.00023 0.00073 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 11 3 H 1S -0.01649 -0.00715 -0.00066 0.00043 0.00000 12 2S -0.02799 -0.01418 -0.00243 0.00197 0.00000 13 3PX 0.00038 0.00053 -0.00007 0.00002 0.00000 14 3PY 0.00032 0.00022 0.00007 -0.00002 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 16 4 H 1S -0.01099 -0.01574 0.00057 -0.00068 0.00000 17 2S -0.01574 -0.01597 0.00049 -0.00086 0.00000 18 3PX -0.00040 -0.00029 0.00008 -0.00003 0.00000 19 3PY -0.00079 -0.00094 0.00006 -0.00005 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 21 5 H 1S 0.00258 0.00325 -0.00021 -0.00015 0.00000 22 2S 0.01148 0.01220 -0.00038 -0.00028 0.00000 23 3PX -0.00011 -0.00004 -0.00001 0.00001 0.00000 24 3PY -0.00008 -0.00003 0.00001 -0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 26 6 H 1S -0.01099 -0.01575 -0.00048 0.00074 0.00000 27 2S -0.01575 -0.01598 -0.00067 0.00072 0.00000 28 3PX -0.00087 -0.00099 -0.00003 0.00010 0.00000 29 3PY -0.00015 0.00000 0.00000 0.00006 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 31 7 B 1S -0.00222 -0.00217 -0.00016 -0.00012 0.00000 32 2S 0.00161 0.00190 0.00011 0.00008 0.00000 33 2PX -0.00347 -0.00353 -0.00016 -0.00018 0.00000 34 2PY -0.00255 -0.00260 -0.00018 -0.00005 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00238 36 3S 0.00520 0.00414 0.00044 0.00032 0.00000 37 3PX -0.00834 -0.00760 0.00029 -0.00054 0.00000 38 3PY -0.00615 -0.00561 -0.00054 0.00062 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 40 4XX 0.00066 0.00084 0.00002 -0.00009 0.00000 41 4YY 0.00027 -0.00005 -0.00003 0.00008 0.00000 42 4ZZ -0.00036 -0.00018 -0.00002 -0.00001 0.00000 43 4XY 0.00072 0.00166 -0.00011 -0.00005 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.01391 0.01362 -0.00094 0.00121 0.00000 47 2S -0.02703 -0.02178 0.00277 -0.00315 0.00000 48 2PX 0.03956 0.05116 -0.00754 0.00535 0.00000 49 2PY -0.01233 -0.01453 0.00109 -0.00192 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 51 3S -0.03792 -0.02009 -0.00034 -0.00244 0.00000 52 3PX 0.00954 0.00607 -0.00101 0.00205 0.00000 53 3PY -0.01362 -0.00888 -0.00159 0.00086 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 55 4XX 0.00751 0.00206 0.00094 -0.00008 0.00000 56 4YY -0.00744 -0.00384 -0.00066 0.00024 0.00000 57 4ZZ 0.00065 0.00123 -0.00028 0.00014 0.00000 58 4XY 0.00982 0.01005 -0.00049 0.00023 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00079 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00032 61 9 B 1S 0.01391 0.01362 0.00088 -0.00126 0.00000 62 2S -0.02702 -0.02177 -0.00219 0.00358 0.00000 63 2PX -0.00009 0.00123 -0.00059 -0.00106 0.00000 64 2PY 0.04144 0.05317 0.00321 -0.00886 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 66 3S -0.03793 -0.02009 -0.00243 0.00039 0.00000 67 3PX -0.01020 -0.00670 0.00082 -0.00215 0.00000 68 3PY 0.01314 0.00842 0.00149 -0.00098 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 70 4XX -0.00133 0.00159 0.00008 -0.00082 0.00000 71 4YY 0.00140 -0.00337 0.00016 0.00104 0.00000 72 4ZZ 0.00065 0.00123 0.00005 -0.00031 0.00000 73 4XY 0.01298 0.01022 0.00012 0.00009 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00007 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00084 76 10 N 1S -0.00720 -0.00583 0.00001 0.00049 0.00000 77 2S 0.01598 0.01274 0.00014 -0.00114 0.00000 78 2PX -0.01907 -0.02133 -0.00002 0.00188 0.00000 79 2PY -0.02218 -0.02985 -0.00046 0.00167 0.00000 80 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00207 81 3S 0.03459 0.02305 0.00034 0.00017 0.00000 82 3PX -0.01533 -0.01393 0.00037 -0.00020 0.00000 83 3PY -0.01483 -0.01630 -0.00024 0.00040 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 85 4XX -0.00058 0.00010 0.00004 -0.00013 0.00000 86 4YY -0.00152 -0.00196 -0.00006 0.00020 0.00000 87 4ZZ 0.00016 0.00025 0.00003 -0.00001 0.00000 88 4XY -0.00061 -0.00054 -0.00006 0.00008 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00018 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00011 91 11 N 1S -0.00720 -0.00582 0.00048 -0.00013 0.00000 92 2S 0.01598 0.01273 -0.00105 0.00047 0.00000 93 2PX -0.02682 -0.03481 0.00193 -0.00106 0.00000 94 2PY -0.01167 -0.01156 0.00127 -0.00027 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 96 3S 0.03458 0.02304 0.00027 0.00027 0.00000 97 3PX -0.01870 -0.01968 0.00027 -0.00021 0.00000 98 3PY -0.01026 -0.00850 -0.00017 0.00049 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 100 4XX -0.00173 -0.00205 0.00018 -0.00014 0.00000 101 4YY -0.00036 0.00018 -0.00012 0.00010 0.00000 102 4ZZ 0.00016 0.00025 0.00000 0.00004 0.00000 103 4XY -0.00020 0.00022 -0.00004 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00016 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00014 106 12 N 1S -0.05467 -0.00411 -0.00664 -0.00489 0.00000 107 2S 0.11138 0.00501 0.01326 0.00978 0.00000 108 2PX -0.23482 -0.15461 -0.00139 -0.01388 0.00000 109 2PY -0.17321 -0.11404 -0.01388 0.00719 0.00000 110 2PZ 0.00002 0.00001 0.00000 0.00000 0.01815 111 3S 0.11441 0.00485 0.01343 0.00991 0.00000 112 3PX -0.10338 -0.06824 -0.00078 -0.00576 0.00000 113 3PY -0.07626 -0.05034 -0.00576 0.00278 0.00000 114 3PZ 0.00001 0.00001 0.00000 0.00000 0.01374 115 4XX 0.00291 0.00280 0.00004 -0.00012 0.00000 116 4YY -0.00160 -0.00022 -0.00021 -0.00001 0.00000 117 4ZZ -0.00703 -0.00251 -0.00053 -0.00039 0.00000 118 4XY 0.00844 0.00565 0.00018 0.00019 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00007 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 11 12 13 14 15 11 3 H 1S 0.21118 12 2S 0.22741 0.26856 13 3PX -0.00095 -0.00091 0.00003 14 3PY 0.00845 0.00807 -0.00004 0.00039 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 16 4 H 1S -0.01649 -0.02798 -0.00044 0.00023 0.00000 17 2S -0.00715 -0.01418 -0.00056 0.00010 0.00000 18 3PX 0.00055 0.00193 -0.00004 -0.00008 0.00000 19 3PY 0.00056 0.00246 -0.00003 -0.00004 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 21 5 H 1S -0.00565 -0.01763 0.00021 0.00024 0.00000 22 2S -0.01762 -0.04102 0.00055 0.00021 0.00000 23 3PX -0.00003 0.00023 0.00000 -0.00001 0.00000 24 3PY -0.00032 -0.00055 0.00000 -0.00001 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00257 0.01147 -0.00002 0.00014 0.00000 27 2S 0.00325 0.01219 -0.00001 0.00005 0.00000 28 3PX -0.00003 -0.00005 -0.00002 0.00000 0.00000 29 3PY 0.00025 0.00046 0.00000 -0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 31 7 B 1S -0.00667 -0.00989 0.00015 0.00002 0.00000 32 2S 0.01332 0.02982 -0.00007 -0.00028 0.00000 33 2PX 0.00543 0.00829 0.00024 0.00046 0.00000 34 2PY -0.02625 -0.07202 -0.00018 0.00061 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 36 3S 0.02015 0.02592 -0.00013 0.00047 0.00000 37 3PX 0.00942 0.01762 -0.00026 0.00007 0.00000 38 3PY -0.00938 -0.01349 0.00002 -0.00020 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 40 4XX -0.00083 -0.00386 -0.00003 0.00003 0.00000 41 4YY -0.00081 0.00210 0.00008 -0.00009 0.00000 42 4ZZ -0.00027 -0.00147 0.00000 0.00004 0.00000 43 4XY -0.00242 -0.00454 0.00012 -0.00003 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00006 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00016 46 8 B 1S -0.07013 -0.04157 0.00042 -0.00375 0.00000 47 2S 0.10330 0.06311 -0.00071 0.00628 0.00000 48 2PX 0.02485 0.02964 0.00230 0.00114 0.00000 49 2PY -0.22121 -0.26387 0.00114 -0.00773 0.00000 50 2PZ 0.00001 0.00002 0.00000 0.00000 0.00194 51 3S 0.08993 0.07572 -0.00049 0.00437 0.00000 52 3PX 0.00544 0.00403 0.00031 0.00034 0.00000 53 3PY -0.04835 -0.03581 0.00034 -0.00268 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00107 55 4XX -0.01148 -0.01803 -0.00004 -0.00017 0.00000 56 4YY 0.01492 0.02042 0.00001 0.00039 0.00000 57 4ZZ -0.00229 0.00059 0.00003 -0.00024 0.00000 58 4XY -0.00347 -0.00505 0.00030 -0.00004 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00014 61 9 B 1S -0.00667 -0.00989 -0.00015 -0.00001 0.00000 62 2S 0.01332 0.02982 0.00013 -0.00026 0.00000 63 2PX 0.00054 0.00791 0.00032 -0.00052 0.00000 64 2PY -0.02680 -0.07206 0.00012 0.00053 0.00000 65 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00026 66 3S 0.02015 0.02593 0.00002 0.00049 0.00000 67 3PX -0.00710 -0.01418 -0.00024 -0.00008 0.00000 68 3PY -0.01124 -0.01706 -0.00003 -0.00022 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 70 4XX -0.00174 -0.00527 -0.00002 0.00000 0.00000 71 4YY 0.00010 0.00351 -0.00001 -0.00008 0.00000 72 4ZZ -0.00027 -0.00147 -0.00001 0.00004 0.00000 73 4XY 0.00218 0.00260 0.00012 0.00008 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00017 76 10 N 1S 0.00004 0.00098 -0.00001 0.00010 0.00000 77 2S 0.00002 -0.00326 0.00001 -0.00013 0.00000 78 2PX -0.00008 -0.00119 -0.00077 -0.00014 0.00000 79 2PY 0.00068 0.01051 -0.00014 0.00042 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 81 3S 0.00588 0.01241 0.00003 -0.00023 0.00000 82 3PX -0.00044 -0.00091 -0.00050 -0.00010 0.00000 83 3PY 0.00394 0.00812 -0.00010 0.00033 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00140 85 4XX -0.00103 -0.00251 0.00000 0.00000 0.00000 86 4YY 0.00068 0.00239 0.00000 -0.00001 0.00000 87 4ZZ 0.00030 -0.00013 0.00000 0.00003 0.00000 88 4XY -0.00022 -0.00064 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 91 11 N 1S 0.00876 0.01324 -0.00063 -0.00026 0.00000 92 2S -0.02134 -0.02947 0.00134 0.00028 0.00000 93 2PX 0.01441 0.03572 -0.00180 -0.00002 0.00000 94 2PY 0.04039 0.11857 -0.00071 -0.00180 0.00000 95 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00292 96 3S -0.03500 -0.04893 0.00132 0.00003 0.00000 97 3PX -0.00232 0.00870 -0.00072 -0.00047 0.00000 98 3PY 0.02283 0.05906 -0.00026 -0.00063 0.00000 99 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00212 100 4XX -0.00369 -0.00537 -0.00006 -0.00009 0.00000 101 4YY 0.00619 0.00777 -0.00001 0.00018 0.00000 102 4ZZ 0.00040 0.00102 -0.00002 -0.00004 0.00000 103 4XY 0.00290 0.00245 0.00003 0.00015 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 106 12 N 1S 0.00876 0.01323 0.00068 -0.00011 0.00000 107 2S -0.02134 -0.02947 -0.00137 -0.00002 0.00000 108 2PX -0.02301 -0.06113 -0.00196 -0.00002 0.00000 109 2PY 0.03619 0.10771 0.00068 -0.00164 0.00000 110 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00292 111 3S -0.03499 -0.04891 -0.00129 -0.00026 0.00000 112 3PX -0.00280 -0.02158 -0.00088 0.00042 0.00000 113 3PY 0.02278 0.05566 0.00021 -0.00048 0.00000 114 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00212 115 4XX -0.00212 -0.00380 0.00005 -0.00001 0.00000 116 4YY 0.00462 0.00621 0.00000 0.00012 0.00000 117 4ZZ 0.00040 0.00102 0.00002 -0.00003 0.00000 118 4XY -0.00509 -0.00549 0.00008 -0.00019 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 16 17 18 19 20 16 4 H 1S 0.21647 17 2S 0.12060 0.07785 18 3PX -0.01141 -0.00468 0.00097 19 3PY 0.00499 0.00204 -0.00018 0.00064 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 21 5 H 1S -0.01648 -0.00715 -0.00004 -0.00079 0.00000 22 2S -0.02796 -0.01417 -0.00049 -0.00309 0.00000 23 3PX -0.00047 -0.00046 0.00001 -0.00003 0.00000 24 3PY 0.00016 0.00035 0.00002 -0.00010 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 26 6 H 1S -0.01099 -0.01574 0.00030 0.00083 0.00000 27 2S -0.01575 -0.01597 0.00050 0.00085 0.00000 28 3PX 0.00088 0.00096 0.00000 -0.00011 0.00000 29 3PY 0.00004 0.00022 -0.00002 0.00004 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 31 7 B 1S 0.01391 0.01362 -0.00058 -0.00142 0.00000 32 2S -0.02703 -0.02178 0.00135 0.00398 0.00000 33 2PX -0.00910 -0.01300 -0.00054 0.00295 0.00000 34 2PY 0.04043 0.05157 -0.00131 -0.00892 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 36 3S -0.03790 -0.02007 0.00228 0.00092 0.00000 37 3PX 0.00699 0.00463 0.00059 0.00251 0.00000 38 3PY 0.01505 0.00968 -0.00113 -0.00074 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 40 4XX 0.00367 0.00518 0.00003 -0.00070 0.00000 41 4YY -0.00360 -0.00696 -0.00031 0.00087 0.00000 42 4ZZ 0.00065 0.00123 0.00002 -0.00031 0.00000 43 4XY -0.01238 -0.00797 0.00024 -0.00050 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00012 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00084 46 8 B 1S 0.01391 0.01362 0.00065 0.00139 0.00000 47 2S -0.02703 -0.02178 -0.00200 -0.00369 0.00000 48 2PX -0.03583 -0.04666 -0.00587 -0.00625 0.00000 49 2PY -0.02080 -0.02552 -0.00198 -0.00359 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 51 3S -0.03793 -0.02010 0.00088 -0.00230 0.00000 52 3PX -0.00628 -0.00395 -0.00082 -0.00244 0.00000 53 3PY -0.01539 -0.01000 0.00121 0.00066 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 55 4XX 0.01045 0.00553 -0.00067 -0.00013 0.00000 56 4YY -0.01038 -0.00731 0.00036 0.00022 0.00000 57 4ZZ 0.00065 0.00123 0.00024 0.00020 0.00000 58 4XY -0.00512 -0.00759 -0.00076 -0.00046 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00070 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00048 61 9 B 1S -0.00222 -0.00216 0.00018 -0.00008 0.00000 62 2S 0.00161 0.00189 -0.00013 0.00006 0.00000 63 2PX 0.00395 0.00401 -0.00023 0.00014 0.00000 64 2PY -0.00172 -0.00175 0.00014 0.00003 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00238 66 3S 0.00520 0.00413 -0.00050 0.00022 0.00000 67 3PX 0.00949 0.00866 0.00008 0.00041 0.00000 68 3PY -0.00415 -0.00378 0.00041 0.00084 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 70 4XX 0.00091 0.00142 0.00005 -0.00009 0.00000 71 4YY 0.00002 -0.00063 -0.00003 0.00009 0.00000 72 4ZZ -0.00036 -0.00017 0.00002 -0.00001 0.00000 73 4XY -0.00055 -0.00128 -0.00011 -0.00003 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.00720 -0.00582 -0.00012 0.00048 0.00000 77 2S 0.01598 0.01273 0.00012 -0.00115 0.00000 78 2PX 0.02352 0.02743 0.00037 -0.00217 0.00000 79 2PY -0.01739 -0.02437 0.00016 0.00128 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 81 3S 0.03456 0.02302 -0.00037 0.00009 0.00000 82 3PX 0.01823 0.01720 0.00027 0.00017 0.00000 83 3PY -0.01105 -0.01279 0.00021 0.00049 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 85 4XX -0.00085 -0.00021 0.00001 -0.00009 0.00000 86 4YY -0.00124 -0.00166 0.00000 0.00016 0.00000 87 4ZZ 0.00016 0.00025 -0.00003 -0.00002 0.00000 88 4XY 0.00078 0.00101 -0.00004 -0.00017 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00020 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00006 91 11 N 1S -0.05467 -0.00411 0.00756 -0.00330 0.00000 92 2S 0.11139 0.00502 -0.01510 0.00660 0.00000 93 2PX 0.26740 0.17606 -0.00697 0.01066 0.00000 94 2PY -0.11680 -0.07690 0.01066 0.01277 0.00000 95 2PZ 0.00001 0.00001 0.00000 0.00000 0.01816 96 3S 0.11440 0.00484 -0.01530 0.00668 0.00000 97 3PX 0.11773 0.07771 -0.00310 0.00442 0.00000 98 3PY -0.05143 -0.03394 0.00442 0.00509 0.00000 99 3PZ 0.00001 0.00000 0.00000 0.00000 0.01374 100 4XX 0.00585 0.00477 -0.00009 -0.00006 0.00000 101 4YY -0.00454 -0.00219 0.00028 -0.00002 0.00000 102 4ZZ -0.00703 -0.00251 0.00060 -0.00026 0.00000 103 4XY -0.00648 -0.00434 0.00014 -0.00017 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00008 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 12 N 1S -0.00720 -0.00582 -0.00044 -0.00024 0.00000 107 2S 0.01598 0.01273 0.00092 0.00069 0.00000 108 2PX 0.02874 0.03650 0.00187 0.00154 0.00000 109 2PY -0.00543 -0.00356 -0.00079 -0.00021 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 111 3S 0.03457 0.02302 -0.00032 0.00021 0.00000 112 3PX 0.02050 0.02107 0.00020 0.00014 0.00000 113 3PY -0.00586 -0.00393 0.00010 0.00056 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 115 4XX -0.00174 -0.00186 -0.00012 -0.00016 0.00000 116 4YY -0.00036 -0.00001 0.00007 0.00010 0.00000 117 4ZZ 0.00016 0.00025 0.00000 0.00004 0.00000 118 4XY -0.00017 -0.00076 -0.00010 -0.00008 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00018 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00010 21 22 23 24 25 21 5 H 1S 0.21119 22 2S 0.22740 0.26855 23 3PX -0.00685 -0.00653 0.00026 24 3PY -0.00505 -0.00482 0.00018 0.00015 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 26 6 H 1S -0.01649 -0.02798 0.00002 -0.00049 0.00000 27 2S -0.00714 -0.01417 0.00020 -0.00054 0.00000 28 3PX -0.00076 -0.00310 -0.00009 0.00001 0.00000 29 3PY 0.00019 0.00044 0.00005 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 31 7 B 1S -0.07013 -0.04156 0.00303 0.00224 0.00000 32 2S 0.10331 0.06310 -0.00508 -0.00375 0.00000 33 2PX 0.17914 0.21368 -0.00423 -0.00491 0.00000 34 2PY 0.13215 0.15765 -0.00491 -0.00120 0.00000 35 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00194 36 3S 0.08995 0.07573 -0.00354 -0.00261 0.00000 37 3PX 0.03915 0.02898 -0.00163 -0.00147 0.00000 38 3PY 0.02887 0.02137 -0.00147 -0.00073 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00107 40 4XX 0.00572 0.00701 -0.00030 0.00009 0.00000 41 4YY -0.00228 -0.00463 0.00013 -0.00021 0.00000 42 4ZZ -0.00229 0.00059 0.00019 0.00014 0.00000 43 4XY 0.01494 0.02175 -0.00020 -0.00026 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00011 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00008 46 8 B 1S -0.00667 -0.00989 0.00008 -0.00012 0.00000 47 2S 0.01332 0.02982 0.00016 0.00024 0.00000 48 2PX 0.02294 0.05845 0.00030 -0.00013 0.00000 49 2PY 0.01387 0.04286 0.00051 0.00055 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 51 3S 0.02015 0.02592 -0.00043 -0.00022 0.00000 52 3PX 0.01329 0.02187 -0.00027 0.00001 0.00000 53 3PY -0.00054 -0.00375 0.00006 -0.00018 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 55 4XX 0.00127 0.00326 -0.00004 0.00006 0.00000 56 4YY -0.00291 -0.00503 0.00012 -0.00005 0.00000 57 4ZZ -0.00027 -0.00147 -0.00004 -0.00003 0.00000 58 4XY -0.00017 0.00309 0.00010 -0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00016 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 61 9 B 1S -0.00667 -0.00989 -0.00009 0.00011 0.00000 62 2S 0.01332 0.02982 0.00028 0.00008 0.00000 63 2PX 0.02003 0.05823 0.00063 0.00041 0.00000 64 2PY 0.01782 0.04318 -0.00023 0.00022 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 66 3S 0.02016 0.02593 -0.00034 -0.00035 0.00000 67 3PX 0.00342 0.00289 -0.00017 0.00003 0.00000 68 3PY 0.01285 0.02199 -0.00002 -0.00029 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 70 4XX -0.00263 -0.00279 0.00000 0.00016 0.00000 71 4YY 0.00099 0.00103 0.00003 -0.00009 0.00000 72 4ZZ -0.00027 -0.00147 -0.00004 -0.00003 0.00000 73 4XY 0.00122 0.00525 0.00004 0.00002 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00011 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00013 76 10 N 1S 0.00876 0.01324 0.00054 -0.00042 0.00000 77 2S -0.02134 -0.02947 -0.00091 0.00102 0.00000 78 2PX -0.04218 -0.12055 -0.00212 0.00053 0.00000 79 2PY -0.00772 -0.02836 -0.00016 -0.00148 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 81 3S -0.03501 -0.04894 -0.00068 0.00113 0.00000 82 3PX -0.01861 -0.05549 -0.00097 0.00012 0.00000 83 3PY -0.01342 -0.02199 0.00033 -0.00038 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 85 4XX 0.00590 0.00632 -0.00019 -0.00011 0.00000 86 4YY -0.00340 -0.00392 0.00015 0.00001 0.00000 87 4ZZ 0.00040 0.00102 0.00004 0.00000 0.00000 88 4XY 0.00349 0.00534 -0.00006 -0.00002 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 91 11 N 1S 0.00876 0.01324 -0.00024 0.00064 0.00000 92 2S -0.02133 -0.02949 0.00070 -0.00117 0.00000 93 2PX -0.01983 -0.06269 -0.00144 -0.00038 0.00000 94 2PY -0.03802 -0.10681 0.00032 -0.00216 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 96 3S -0.03499 -0.04894 0.00088 -0.00098 0.00000 97 3PX -0.01833 -0.03741 -0.00031 0.00012 0.00000 98 3PY -0.01381 -0.04653 -0.00009 -0.00105 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 100 4XX -0.00088 -0.00041 0.00001 0.00009 0.00000 101 4YY 0.00338 0.00282 -0.00013 -0.00010 0.00000 102 4ZZ 0.00040 0.00102 0.00002 0.00004 0.00000 103 4XY 0.00591 0.00775 -0.00010 -0.00014 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 106 12 N 1S 0.00004 0.00098 -0.00008 -0.00006 0.00000 107 2S 0.00001 -0.00326 0.00011 0.00008 0.00000 108 2PX -0.00055 -0.00851 0.00000 0.00058 0.00000 109 2PY -0.00041 -0.00628 0.00058 -0.00035 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 111 3S 0.00587 0.01240 0.00018 0.00013 0.00000 112 3PX -0.00319 -0.00657 0.00004 0.00041 0.00000 113 3PY -0.00236 -0.00486 0.00041 -0.00021 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00140 115 4XX 0.00009 0.00068 0.00000 0.00001 0.00000 116 4YY -0.00043 -0.00080 0.00001 0.00000 0.00000 117 4ZZ 0.00030 -0.00013 -0.00003 -0.00002 0.00000 118 4XY 0.00097 0.00277 0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 26 27 28 29 30 26 6 H 1S 0.21647 27 2S 0.12060 0.07785 28 3PX 0.00139 0.00057 0.00057 29 3PY -0.01238 -0.00507 -0.00005 0.00105 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 31 7 B 1S 0.01391 0.01362 -0.00153 -0.00013 0.00000 32 2S -0.02702 -0.02177 0.00420 0.00011 0.00000 33 2PX 0.03593 0.04543 -0.00773 0.00091 0.00000 34 2PY -0.02063 -0.02764 0.00518 -0.00173 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 36 3S -0.03791 -0.02008 0.00155 0.00191 0.00000 37 3PX 0.01646 0.01063 -0.00024 -0.00087 0.00000 38 3PY 0.00226 0.00158 0.00277 0.00009 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 40 4XX -0.00902 -0.00979 0.00042 -0.00030 0.00000 41 4YY 0.00908 0.00801 -0.00034 -0.00002 0.00000 42 4ZZ 0.00065 0.00123 -0.00029 0.00011 0.00000 43 4XY -0.00786 -0.00263 -0.00080 0.00057 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00077 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00036 46 8 B 1S -0.00222 -0.00217 -0.00002 0.00020 0.00000 47 2S 0.00161 0.00190 0.00002 -0.00014 0.00000 48 2PX -0.00048 -0.00049 0.00008 0.00004 0.00000 49 2PY 0.00428 0.00436 0.00004 -0.00029 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00238 51 3S 0.00520 0.00414 0.00006 -0.00054 0.00000 52 3PX -0.00116 -0.00105 0.00101 0.00013 0.00000 53 3PY 0.01029 0.00939 0.00012 -0.00009 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 55 4XX -0.00017 -0.00107 0.00003 -0.00009 0.00000 56 4YY 0.00110 0.00187 -0.00003 0.00011 0.00000 57 4ZZ -0.00036 -0.00018 0.00000 0.00002 0.00000 58 4XY -0.00017 -0.00039 -0.00010 -0.00004 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 61 9 B 1S 0.01391 0.01362 0.00152 0.00021 0.00000 62 2S -0.02702 -0.02177 -0.00412 -0.00082 0.00000 63 2PX -0.03045 -0.03816 -0.00611 -0.00191 0.00000 64 2PY -0.02809 -0.03704 -0.00617 -0.00334 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 66 3S -0.03793 -0.02009 -0.00194 0.00151 0.00000 67 3PX -0.01657 -0.01073 0.00019 0.00090 0.00000 68 3PY -0.00144 -0.00081 -0.00275 -0.00034 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 70 4XX -0.01107 -0.00990 -0.00006 -0.00009 0.00000 71 4YY 0.01114 0.00812 0.00006 -0.00024 0.00000 72 4ZZ 0.00065 0.00123 0.00026 0.00017 0.00000 73 4XY 0.00256 -0.00208 -0.00076 -0.00077 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00067 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 76 10 N 1S -0.05466 -0.00411 -0.00092 0.00819 0.00000 77 2S 0.11138 0.00501 0.00184 -0.01638 0.00000 78 2PX -0.03257 -0.02144 0.01706 0.00322 0.00000 79 2PY 0.28997 0.19092 0.00322 -0.01126 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01815 81 3S 0.11438 0.00483 0.00186 -0.01659 0.00000 82 3PX -0.01435 -0.00947 0.00687 0.00134 0.00000 83 3PY 0.12768 0.08428 0.00134 -0.00487 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.01374 85 4XX -0.00680 -0.00370 -0.00001 0.00034 0.00000 86 4YY 0.00811 0.00629 -0.00001 -0.00013 0.00000 87 4ZZ -0.00702 -0.00251 -0.00007 0.00065 0.00000 88 4XY -0.00196 -0.00131 -0.00015 0.00004 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 91 11 N 1S -0.00720 -0.00582 0.00042 -0.00026 0.00000 92 2S 0.01598 0.01273 -0.00106 0.00045 0.00000 93 2PX -0.00967 -0.01518 0.00064 0.00008 0.00000 94 2PY 0.02760 0.03339 -0.00225 0.00102 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 96 3S 0.03458 0.02304 -0.00002 -0.00038 0.00000 97 3PX -0.00518 -0.00714 0.00058 0.00012 0.00000 98 3PY 0.02069 0.02021 0.00007 0.00018 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 100 4XX -0.00083 -0.00104 0.00004 -0.00003 0.00000 101 4YY -0.00127 -0.00083 0.00003 0.00002 0.00000 102 4ZZ 0.00016 0.00025 -0.00003 -0.00002 0.00000 103 4XY 0.00077 0.00130 -0.00022 0.00004 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 106 12 N 1S -0.00720 -0.00583 -0.00035 -0.00035 0.00000 107 2S 0.01599 0.01274 0.00093 0.00068 0.00000 108 2PX 0.00330 0.00740 0.00018 -0.00027 0.00000 109 2PY 0.02906 0.03593 0.00206 0.00147 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 111 3S 0.03460 0.02305 0.00011 -0.00037 0.00000 112 3PX 0.00046 0.00248 0.00060 -0.00002 0.00000 113 3PY 0.02133 0.02129 0.00002 0.00016 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 115 4XX -0.00056 -0.00054 0.00004 -0.00001 0.00000 116 4YY -0.00154 -0.00133 -0.00011 -0.00002 0.00000 117 4ZZ 0.00016 0.00025 0.00003 -0.00002 0.00000 118 4XY -0.00059 -0.00123 -0.00019 -0.00009 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 31 32 33 34 35 31 7 B 1S 2.04689 32 2S -0.01024 0.20678 33 2PX -0.00937 0.00128 0.31366 34 2PY -0.00690 0.00092 0.01051 0.30720 35 2PZ 0.00000 0.00000 -0.00001 0.00000 0.10987 36 3S -0.08815 0.10874 0.03752 0.02770 0.00000 37 3PX -0.02652 0.04059 0.04750 -0.00900 0.00000 38 3PY -0.01956 0.02994 -0.00898 0.05302 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.06058 40 4XX -0.02057 0.00360 -0.01293 0.02276 0.00000 41 4YY -0.02054 0.00446 0.00982 -0.02504 0.00000 42 4ZZ -0.01325 -0.01271 0.00429 0.00317 0.00000 43 4XY -0.00006 -0.00160 0.02063 0.00370 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00657 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00485 46 8 B 1S -0.00307 0.00813 -0.00013 -0.01617 0.00000 47 2S 0.00814 -0.01727 -0.00025 0.03593 0.00000 48 2PX 0.01177 -0.02652 0.00140 0.04779 0.00000 49 2PY 0.01109 -0.02424 -0.00788 0.03839 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.02059 51 3S 0.00065 0.00242 0.01027 0.02549 0.00000 52 3PX 0.00223 -0.00900 -0.00483 0.04396 0.00000 53 3PY 0.00311 0.01021 0.00485 -0.01995 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00934 55 4XX 0.00243 -0.00492 -0.00029 0.00926 0.00000 56 4YY -0.00220 0.00619 -0.00101 -0.01438 0.00000 57 4ZZ -0.00038 0.00112 0.00071 -0.00144 0.00000 58 4XY 0.00007 -0.00009 -0.00228 -0.00254 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00831 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00433 61 9 B 1S -0.00307 0.00813 -0.01549 0.00465 0.00000 62 2S 0.00814 -0.01728 0.03427 -0.01084 0.00000 63 2PX 0.01408 -0.03100 0.04645 -0.02180 0.00000 64 2PY 0.00797 -0.01818 0.03388 -0.00663 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02058 66 3S 0.00064 0.00242 0.02740 0.00228 0.00000 67 3PX 0.00363 0.00710 -0.00485 0.00486 0.00000 68 3PY 0.00121 -0.01162 0.04397 -0.01992 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00933 70 4XX -0.00176 0.00517 -0.01356 0.00203 0.00000 71 4YY 0.00199 -0.00390 0.00828 -0.00176 0.00000 72 4ZZ -0.00038 0.00112 -0.00116 0.00110 0.00000 73 4XY 0.00157 -0.00370 0.00488 -0.00323 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00659 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00666 76 10 N 1S 0.01774 -0.02448 0.05882 -0.02177 0.00000 77 2S -0.03361 0.04706 -0.12661 0.04691 0.00001 78 2PX -0.08222 0.14805 -0.26689 0.12056 0.00001 79 2PY 0.03279 -0.05474 0.10601 -0.02365 0.00000 80 2PZ 0.00000 0.00000 0.00001 0.00000 0.16652 81 3S -0.04315 0.04678 -0.13426 0.03018 0.00001 82 3PX -0.04312 0.06766 -0.10758 0.03890 0.00000 83 3PY 0.02423 -0.02976 0.03925 -0.01875 0.00000 84 3PZ 0.00000 0.00000 0.00001 0.00000 0.12033 85 4XX -0.00229 0.00432 0.00234 0.00464 0.00000 86 4YY 0.00196 -0.00377 0.00364 -0.00672 0.00000 87 4ZZ 0.00196 -0.00153 0.00214 -0.00024 0.00000 88 4XY 0.00076 -0.00223 0.00386 0.00502 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00242 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00138 91 11 N 1S 0.01774 -0.02449 -0.00343 0.06263 0.00000 92 2S -0.03362 0.04708 0.00743 -0.13483 0.00000 93 2PX 0.00704 -0.00857 0.01907 0.01760 0.00000 94 2PY -0.08825 0.15764 0.03220 -0.30962 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.16656 96 3S -0.04315 0.04678 -0.01078 -0.13719 0.00000 97 3PX 0.01041 -0.00844 -0.00446 0.00734 0.00000 98 3PY -0.04835 0.07344 0.00703 -0.12189 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.12036 100 4XX 0.00196 -0.00415 -0.00153 0.00614 0.00000 101 4YY -0.00229 0.00470 0.00131 0.00019 0.00000 102 4ZZ 0.00196 -0.00153 0.00040 0.00212 0.00000 103 4XY -0.00076 0.00079 0.00831 0.00033 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00061 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00272 106 12 N 1S -0.00266 0.00622 -0.00528 -0.00389 0.00000 107 2S 0.00632 -0.01021 0.01016 0.00749 0.00000 108 2PX 0.00588 -0.00926 0.00237 0.01863 0.00000 109 2PY 0.00433 -0.00683 0.01864 -0.00916 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07075 111 3S 0.00984 -0.04037 0.03498 0.02580 0.00001 112 3PX 0.00258 -0.01010 -0.00766 0.02203 0.00000 113 3PY 0.00190 -0.00744 0.02203 -0.02128 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06695 115 4XX 0.00039 0.00068 -0.00195 0.00081 0.00000 116 4YY 0.00009 0.00137 -0.00032 -0.00249 0.00000 117 4ZZ 0.00018 0.00097 -0.00001 -0.00001 0.00000 118 4XY 0.00056 -0.00128 0.00135 0.00020 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00128 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00094 36 37 38 39 40 36 3S 0.07623 37 3PX 0.02388 0.02251 38 3PY 0.01762 0.00234 0.02107 39 3PZ 0.00000 0.00000 0.00000 0.03347 40 4XX 0.00309 -0.00160 0.00272 0.00000 0.00365 41 4YY 0.00095 0.00265 -0.00195 0.00000 -0.00278 42 4ZZ -0.00488 -0.00182 -0.00134 0.00000 -0.00009 43 4XY 0.00398 -0.00030 -0.00162 0.00000 -0.00030 44 4XZ 0.00000 0.00000 0.00000 -0.00358 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00264 0.00000 46 8 B 1S 0.00066 -0.00077 -0.00375 0.00000 -0.00012 47 2S 0.00241 -0.01361 -0.00034 0.00000 0.00114 48 2PX -0.01173 -0.03729 0.01387 0.00000 0.00181 49 2PY -0.02488 -0.02523 0.01253 0.00000 -0.00008 50 2PZ 0.00000 0.00000 0.00000 0.00932 0.00000 51 3S 0.01409 -0.00148 -0.00011 0.00000 0.00107 52 3PX -0.00092 -0.00956 0.00918 0.00000 0.00296 53 3PY 0.00115 0.00265 0.00140 0.00000 -0.00212 54 3PZ 0.00000 0.00000 0.00000 0.00405 0.00000 55 4XX -0.00353 -0.00133 0.00133 0.00000 0.00048 56 4YY 0.00327 0.00095 -0.00155 0.00000 -0.00084 57 4ZZ 0.00050 0.00118 -0.00006 0.00000 -0.00003 58 4XY -0.00109 -0.00425 0.00059 0.00000 -0.00046 59 4XZ 0.00000 0.00000 0.00000 0.00480 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00224 0.00000 61 9 B 1S 0.00065 -0.00380 0.00038 0.00000 -0.00098 62 2S 0.00242 -0.00434 -0.01291 0.00000 0.00334 63 2PX -0.02723 0.00497 -0.03831 0.00000 0.01025 64 2PY -0.00386 0.00081 -0.02974 0.00000 0.00298 65 2PZ 0.00000 0.00000 0.00000 0.00934 0.00000 66 3S 0.01410 -0.00054 -0.00139 0.00000 0.00076 67 3PX 0.00083 0.00378 -0.00148 0.00000 0.00174 68 3PY -0.00123 0.00506 -0.01194 0.00000 -0.00224 69 3PZ 0.00000 0.00000 0.00000 0.00406 0.00000 70 4XX 0.00215 -0.00136 -0.00097 0.00000 0.00169 71 4YY -0.00240 0.00103 0.00068 0.00000 -0.00090 72 4ZZ 0.00050 0.00029 0.00114 0.00000 -0.00040 73 4XY -0.00312 0.00011 -0.00448 0.00000 0.00079 74 4XZ 0.00000 0.00000 0.00000 0.00356 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00392 0.00000 76 10 N 1S 0.00422 -0.00239 0.00105 0.00000 -0.00946 77 2S -0.01333 0.00441 -0.00341 0.00000 0.02081 78 2PX 0.06312 -0.01109 0.07982 0.00000 0.01239 79 2PY -0.04564 0.02363 0.01759 0.00000 -0.02368 80 2PZ 0.00000 0.00000 0.00000 0.09130 0.00000 81 3S -0.01798 0.00719 -0.00568 0.00000 0.02062 82 3PX 0.02839 0.00067 0.03117 0.00000 0.00455 83 3PY -0.02504 0.00842 0.00495 0.00000 -0.01073 84 3PZ 0.00000 0.00000 0.00000 0.06624 0.00000 85 4XX 0.00418 0.00024 0.00115 0.00000 0.00035 86 4YY -0.00292 0.00038 -0.00060 0.00000 -0.00121 87 4ZZ 0.00057 -0.00067 -0.00003 0.00000 -0.00033 88 4XY -0.00015 -0.00025 -0.00001 0.00000 0.00044 89 4XZ 0.00000 0.00000 0.00000 0.00138 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00071 0.00000 91 11 N 1S 0.00423 0.00029 -0.00261 0.00000 0.00601 92 2S -0.01335 -0.00193 0.00524 0.00000 -0.01288 93 2PX -0.02493 0.04424 0.00651 0.00000 0.00368 94 2PY 0.07376 0.06273 -0.03774 0.00000 -0.02133 95 2PZ 0.00000 0.00000 0.00000 0.09126 0.00000 96 3S -0.01801 -0.00327 0.00858 0.00000 -0.01422 97 3PX -0.01552 0.01573 0.00375 0.00000 0.00187 98 3PY 0.03450 0.02652 -0.01011 0.00000 -0.00881 99 3PZ 0.00000 0.00000 0.00000 0.06621 0.00000 100 4XX -0.00237 -0.00036 0.00037 0.00000 0.00057 101 4YY 0.00363 0.00107 0.00006 0.00000 0.00024 102 4ZZ 0.00057 -0.00023 -0.00063 0.00000 0.00017 103 4XY 0.00219 0.00047 -0.00041 0.00000 -0.00035 104 4XZ 0.00000 0.00000 0.00000 -0.00027 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00153 0.00000 106 12 N 1S 0.00057 -0.00126 -0.00093 0.00000 0.00005 107 2S -0.00032 0.00339 0.00250 0.00000 -0.00022 108 2PX -0.00876 0.01690 -0.00207 0.00000 0.00111 109 2PY -0.00645 -0.00207 0.01817 0.00000 -0.00188 110 2PZ -0.00001 0.00000 0.00000 -0.04493 0.00000 111 3S -0.01693 0.00188 0.00139 0.00000 -0.00031 112 3PX -0.00635 0.00392 0.00262 0.00000 0.00129 113 3PY -0.00469 0.00262 0.00230 0.00000 -0.00254 114 3PZ 0.00000 0.00000 0.00000 -0.04129 0.00000 115 4XX 0.00019 -0.00108 0.00039 0.00000 -0.00002 116 4YY 0.00084 0.00048 -0.00084 0.00000 0.00015 117 4ZZ 0.00020 0.00039 0.00029 0.00000 -0.00004 118 4XY -0.00121 -0.00058 -0.00086 0.00000 0.00023 119 4XZ 0.00000 0.00000 0.00000 0.00067 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00049 0.00000 41 42 43 44 45 41 4YY 0.00365 42 4ZZ -0.00033 0.00100 43 4XY 0.00031 0.00045 0.00327 44 4XZ 0.00000 0.00000 0.00000 0.00103 45 4YZ 0.00000 0.00000 0.00000 -0.00050 0.00134 46 8 B 1S 0.00035 -0.00038 -0.00266 0.00000 0.00000 47 2S 0.00013 0.00113 0.00638 0.00000 0.00000 48 2PX 0.00106 0.00154 0.00973 0.00000 0.00000 49 2PY 0.00452 0.00046 0.00981 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00248 -0.00904 51 3S -0.00132 0.00050 0.00383 0.00000 0.00000 52 3PX -0.00305 0.00085 0.00185 0.00000 0.00000 53 3PY 0.00255 -0.00082 0.00037 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00162 -0.00504 55 4XX -0.00037 0.00023 0.00001 0.00000 0.00000 56 4YY 0.00117 -0.00047 0.00017 0.00000 0.00000 57 4ZZ -0.00021 -0.00002 -0.00042 0.00000 0.00000 58 4XY 0.00114 -0.00013 0.00103 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00013 -0.00089 60 4YZ 0.00000 0.00000 0.00000 -0.00003 -0.00072 61 9 B 1S 0.00122 -0.00038 -0.00235 0.00000 0.00000 62 2S -0.00206 0.00113 0.00560 0.00000 0.00000 63 2PX -0.00516 0.00089 0.00875 0.00000 0.00000 64 2PY -0.00155 0.00133 0.00595 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00790 0.00503 66 3S -0.00101 0.00050 0.00395 0.00000 0.00000 67 3PX -0.00136 -0.00053 -0.00012 0.00000 0.00000 68 3PY 0.00203 0.00105 0.00369 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00434 0.00304 70 4XX -0.00104 -0.00048 -0.00028 0.00000 0.00000 71 4YY 0.00070 0.00024 0.00006 0.00000 0.00000 72 4ZZ 0.00016 -0.00002 -0.00028 0.00000 0.00000 73 4XY -0.00031 0.00012 0.00053 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00091 0.00029 75 4YZ 0.00000 0.00000 0.00000 -0.00057 0.00032 76 10 N 1S 0.00432 0.00298 0.00591 0.00000 0.00000 77 2S -0.00923 -0.00617 -0.01282 0.00000 0.00000 78 2PX -0.00946 -0.01003 -0.02402 0.00000 0.00000 79 2PY 0.01739 0.00373 -0.00817 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.02415 0.01105 81 3S -0.00902 -0.00641 -0.01592 0.00000 0.00000 82 3PX -0.00316 -0.00454 -0.01101 0.00000 0.00000 83 3PY 0.00782 0.00173 -0.00373 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.01818 0.00937 85 4XX -0.00026 -0.00013 0.00060 0.00000 0.00000 86 4YY 0.00097 0.00018 -0.00014 0.00000 0.00000 87 4ZZ -0.00003 0.00019 0.00046 0.00000 0.00000 88 4XY -0.00052 0.00022 0.00052 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00026 90 4YZ 0.00000 0.00000 0.00000 0.00014 0.00006 91 11 N 1S -0.01115 0.00298 0.00039 0.00000 0.00000 92 2S 0.02446 -0.00617 -0.00080 0.00000 0.00000 93 2PX -0.00882 0.00060 -0.02299 0.00000 0.00000 94 2PY 0.02598 -0.01069 -0.00621 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00343 -0.02634 96 3S 0.02582 -0.00641 -0.00349 0.00000 0.00000 97 3PX -0.00423 0.00031 -0.01066 0.00000 0.00000 98 3PY 0.01100 -0.00485 -0.00360 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00359 -0.02014 100 4XX -0.00082 0.00027 -0.00033 0.00000 0.00000 101 4YY -0.00013 -0.00021 0.00020 0.00000 0.00000 102 4ZZ -0.00053 0.00019 0.00028 0.00000 0.00000 103 4XY 0.00040 0.00008 0.00111 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00002 0.00013 105 4YZ 0.00000 0.00000 0.00000 -0.00026 0.00006 106 12 N 1S -0.00006 -0.00012 0.00021 0.00000 0.00000 107 2S 0.00021 0.00010 -0.00081 0.00000 0.00000 108 2PX -0.00166 0.00059 -0.00011 0.00000 0.00000 109 2PY 0.00148 0.00043 0.00088 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00011 -0.00008 111 3S -0.00047 0.00215 0.00031 0.00000 0.00000 112 3PX -0.00194 0.00067 -0.00079 0.00000 0.00000 113 3PY 0.00206 0.00050 0.00066 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00080 0.00059 115 4XX 0.00017 -0.00007 0.00020 0.00000 0.00000 116 4YY -0.00010 -0.00010 -0.00008 0.00000 0.00000 117 4ZZ 0.00000 -0.00004 -0.00008 0.00000 0.00000 118 4XY -0.00005 0.00004 0.00033 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00005 -0.00029 120 4YZ 0.00000 0.00000 0.00000 -0.00029 0.00023 46 47 48 49 50 46 8 B 1S 2.04689 47 2S -0.01024 0.20677 48 2PX -0.00130 0.00017 0.29972 49 2PY 0.01157 -0.00157 -0.00244 0.32113 50 2PZ 0.00000 0.00000 0.00000 -0.00001 0.10987 51 3S -0.08816 0.10875 0.00520 -0.04631 0.00000 52 3PX -0.00368 0.00563 0.05943 0.00207 0.00000 53 3PY 0.03272 -0.05008 0.00208 0.04115 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.06059 55 4XX -0.02050 0.00545 -0.00807 0.01776 0.00000 56 4YY -0.02060 0.00261 0.00764 -0.01392 0.00000 57 4ZZ -0.01325 -0.01271 0.00060 -0.00530 0.00000 58 4XY 0.00001 0.00037 0.02994 0.00776 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00091 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00812 61 9 B 1S -0.00307 0.00813 -0.01394 0.00820 0.00000 62 2S 0.00814 -0.01727 0.03124 -0.01776 0.00000 63 2PX 0.00372 -0.00773 0.01186 0.00184 0.00000 64 2PY -0.01574 0.03509 -0.05383 0.02793 -0.00001 65 2PZ 0.00000 0.00000 -0.00001 0.00001 0.02059 66 3S 0.00065 0.00242 0.01695 -0.02164 0.00000 67 3PX 0.00157 0.01336 -0.03730 0.01391 0.00000 68 3PY -0.00348 0.00269 -0.02521 0.01253 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00933 70 4XX -0.00109 0.00348 -0.00613 0.00252 0.00000 71 4YY 0.00133 -0.00221 0.00234 0.00117 0.00000 72 4ZZ -0.00038 0.00112 -0.00160 0.00010 0.00000 73 4XY 0.00228 -0.00550 0.01058 -0.00784 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00041 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00936 76 10 N 1S -0.00266 0.00622 -0.00073 0.00652 0.00000 77 2S 0.00633 -0.01022 0.00141 -0.01254 0.00000 78 2PX 0.00082 -0.00129 -0.02241 -0.00433 0.00000 79 2PY -0.00726 0.01144 -0.00433 0.01563 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07074 81 3S 0.00984 -0.04038 0.00486 -0.04320 0.00000 82 3PX 0.00036 -0.00140 -0.03696 -0.00511 0.00000 83 3PY -0.00318 0.01247 -0.00511 0.00801 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.06694 85 4XX -0.00025 0.00216 -0.00069 0.00242 0.00000 86 4YY 0.00073 -0.00011 0.00038 0.00040 0.00000 87 4ZZ 0.00018 0.00098 0.00000 0.00002 0.00000 88 4XY -0.00013 0.00030 0.00209 0.00051 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00018 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00158 91 11 N 1S 0.01774 -0.02448 -0.04827 -0.04005 0.00000 92 2S -0.03362 0.04707 0.10394 0.08619 -0.00001 93 2PX 0.06953 -0.12145 -0.18261 -0.15469 0.00000 94 2PY 0.05481 -0.10085 -0.16924 -0.10793 0.00001 95 2PZ 0.00000 0.00000 0.00000 0.00002 0.16653 96 3S -0.04314 0.04676 0.09327 0.10115 -0.00001 97 3PX 0.04254 -0.05960 -0.07481 -0.05816 0.00000 98 3PY 0.02522 -0.04372 -0.05783 -0.05154 0.00001 99 3PZ 0.00000 0.00000 0.00000 0.00001 0.12034 100 4XX 0.00032 -0.00007 -0.00682 0.00346 0.00000 101 4YY -0.00066 0.00062 0.00204 -0.00760 0.00000 102 4ZZ 0.00196 -0.00153 -0.00128 -0.00173 0.00000 103 4XY -0.00251 0.00516 0.00404 0.00065 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00241 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00141 106 12 N 1S 0.01774 -0.02448 0.05595 -0.02835 0.00000 107 2S -0.03362 0.04708 -0.12048 0.06099 -0.00001 108 2PX -0.07995 0.14080 -0.24901 0.12259 -0.00001 109 2PY 0.03802 -0.07139 0.13714 -0.04153 0.00001 110 2PZ 0.00000 0.00001 -0.00002 0.00002 0.16654 111 3S -0.04314 0.04676 -0.11339 0.07792 -0.00002 112 3PX -0.04708 0.06782 -0.09875 0.04742 0.00000 113 3PY 0.01516 -0.02940 0.04709 -0.02759 0.00001 114 3PZ 0.00000 0.00000 -0.00001 0.00001 0.12035 115 4XX -0.00067 0.00190 0.00405 0.00416 0.00000 116 4YY 0.00033 -0.00135 0.00153 -0.00714 0.00000 117 4ZZ 0.00196 -0.00153 0.00163 -0.00140 0.00000 118 4XY 0.00250 -0.00482 0.00522 0.00342 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00266 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00084 51 52 53 54 55 51 3S 0.07623 52 3PX 0.00331 0.01941 53 3PY -0.02947 -0.00054 0.02418 54 3PZ 0.00000 0.00000 0.00000 0.03348 55 4XX -0.00150 -0.00053 -0.00178 0.00000 0.00284 56 4YY 0.00554 0.00068 0.00049 0.00000 -0.00198 57 4ZZ -0.00488 -0.00025 0.00224 0.00000 -0.00061 58 4XY -0.00092 0.00371 0.00013 0.00000 -0.00023 59 4XZ 0.00000 0.00000 0.00000 -0.00050 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00442 0.00000 61 9 B 1S 0.00065 -0.00286 0.00253 0.00000 0.00223 62 2S 0.00242 0.00652 0.01196 0.00000 -0.00440 63 2PX -0.01566 0.00499 0.00084 0.00000 -0.00043 64 2PY 0.02258 -0.03829 -0.02976 0.00000 0.00723 65 2PZ 0.00000 0.00000 0.00000 0.00934 0.00000 66 3S 0.01410 0.00065 0.00134 0.00000 -0.00360 67 3PX 0.00147 -0.00646 -0.00443 0.00000 0.00242 68 3PY 0.00022 -0.01097 -0.00170 0.00000 0.00200 69 3PZ 0.00000 0.00000 0.00000 0.00405 0.00000 70 4XX 0.00239 -0.00289 -0.00245 0.00000 0.00039 71 4YY -0.00264 0.00288 0.00289 0.00000 -0.00001 72 4ZZ 0.00050 -0.00064 -0.00099 0.00000 0.00015 73 4XY -0.00286 0.00050 -0.00143 0.00000 -0.00034 74 4XZ 0.00000 0.00000 0.00000 -0.00046 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00528 0.00000 76 10 N 1S 0.00057 -0.00017 0.00156 0.00000 -0.00019 77 2S -0.00032 0.00047 -0.00419 0.00000 0.00071 78 2PX -0.00122 0.01965 0.00047 0.00000 0.00042 79 2PY 0.01081 0.00048 0.01542 0.00000 0.00077 80 2PZ 0.00001 0.00000 0.00000 -0.04493 0.00000 81 3S -0.01694 0.00026 -0.00233 0.00000 -0.00067 82 3PX -0.00088 0.00044 -0.00061 0.00000 0.00063 83 3PY 0.00785 -0.00061 0.00578 0.00000 0.00025 84 3PZ 0.00001 0.00000 0.00000 -0.04129 0.00000 85 4XX 0.00158 -0.00017 -0.00051 0.00000 0.00018 86 4YY -0.00056 0.00008 0.00126 0.00000 -0.00019 87 4ZZ 0.00020 0.00005 -0.00049 0.00000 0.00005 88 4XY 0.00028 0.00115 -0.00010 0.00000 0.00009 89 4XZ 0.00000 0.00000 0.00000 0.00009 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00083 0.00000 91 11 N 1S 0.00422 0.00211 0.00154 0.00000 -0.00356 92 2S -0.01332 -0.00516 -0.00211 0.00000 0.00790 93 2PX -0.07112 -0.03438 -0.01021 0.00000 0.00446 94 2PY -0.03182 -0.06635 0.04087 0.00000 -0.01877 95 2PZ 0.00000 0.00000 0.00000 0.09129 0.00000 96 3S -0.01799 -0.00853 -0.00339 0.00000 0.01034 97 3PX -0.03588 -0.01327 -0.00038 0.00000 0.00166 98 3PY -0.01205 -0.02312 0.01888 0.00000 -0.00908 99 3PZ 0.00000 0.00000 0.00000 0.06623 0.00000 100 4XX -0.00103 -0.00040 -0.00038 0.00000 0.00076 101 4YY 0.00229 0.00057 -0.00043 0.00000 -0.00079 102 4ZZ 0.00057 0.00031 0.00060 0.00000 -0.00045 103 4XY 0.00362 0.00074 -0.00049 0.00000 -0.00021 104 4XZ 0.00000 0.00000 0.00000 -0.00131 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00084 0.00000 106 12 N 1S 0.00421 -0.00240 0.00103 0.00000 -0.00715 107 2S -0.01332 0.00550 -0.00090 0.00000 0.01572 108 2PX 0.07640 -0.04724 -0.00983 0.00000 0.01052 109 2PY -0.01525 0.04631 0.05374 0.00000 -0.01940 110 2PZ 0.00000 -0.00001 0.00000 0.09130 0.00000 111 3S -0.01798 0.00906 -0.00140 0.00000 0.01843 112 3PX 0.03766 -0.01677 -0.00772 0.00000 0.00493 113 3PY -0.00380 0.01501 0.02239 0.00000 -0.00895 114 3PZ 0.00000 0.00000 0.00000 0.06624 0.00000 115 4XX 0.00049 0.00020 -0.00053 0.00000 0.00027 116 4YY 0.00077 -0.00019 -0.00030 0.00000 -0.00068 117 4ZZ 0.00057 -0.00043 0.00051 0.00000 -0.00056 118 4XY -0.00410 0.00078 0.00064 0.00000 0.00029 119 4XZ 0.00000 0.00000 0.00000 0.00146 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00053 0.00000 56 57 58 59 60 56 4YY 0.00286 57 4ZZ 0.00019 0.00100 58 4XY 0.00023 -0.00011 0.00434 59 4XZ 0.00000 0.00000 0.00000 0.00170 60 4YZ 0.00000 0.00000 0.00000 0.00012 0.00068 61 9 B 1S -0.00199 -0.00038 0.00109 0.00000 0.00000 62 2S 0.00568 0.00112 -0.00269 0.00000 0.00000 63 2PX 0.00284 -0.00037 -0.00400 0.00000 0.00000 64 2PY -0.01194 -0.00156 0.00749 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00906 0.00238 66 3S 0.00335 0.00050 -0.00072 0.00000 0.00000 67 3PX -0.00201 -0.00114 -0.00322 0.00000 0.00000 68 3PY -0.00213 -0.00032 -0.00054 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00518 0.00112 70 4XX -0.00062 -0.00020 0.00027 0.00000 0.00000 71 4YY 0.00069 -0.00004 -0.00094 0.00000 0.00000 72 4ZZ -0.00039 -0.00002 0.00030 0.00000 0.00000 73 4XY -0.00011 0.00042 0.00141 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00017 75 4YZ 0.00000 0.00000 0.00000 0.00103 -0.00048 76 10 N 1S 0.00018 -0.00012 -0.00005 0.00000 0.00000 77 2S -0.00072 0.00010 0.00019 0.00000 0.00000 78 2PX -0.00050 0.00008 -0.00256 0.00000 0.00000 79 2PY -0.00010 -0.00073 -0.00019 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00014 81 3S -0.00012 0.00215 -0.00007 0.00000 0.00000 82 3PX -0.00072 0.00009 -0.00328 0.00000 0.00000 83 3PY 0.00054 -0.00083 -0.00043 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00011 -0.00098 85 4XX -0.00025 -0.00012 0.00010 0.00000 0.00000 86 4YY 0.00045 -0.00005 -0.00012 0.00000 0.00000 87 4ZZ -0.00009 -0.00004 0.00002 0.00000 0.00000 88 4XY -0.00013 -0.00001 -0.00017 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00043 0.00007 90 4YZ 0.00000 0.00000 0.00000 0.00007 -0.00015 91 11 N 1S -0.00158 0.00298 -0.00985 0.00000 0.00000 92 2S 0.00368 -0.00617 0.02143 0.00000 0.00000 93 2PX -0.01136 0.00825 -0.02572 0.00000 0.00000 94 2PY 0.01938 0.00683 -0.01162 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.02165 0.01539 96 3S 0.00127 -0.00641 0.02278 0.00000 0.00000 97 3PX -0.00487 0.00377 -0.01110 0.00000 0.00000 98 3PY 0.00933 0.00307 -0.00439 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.01721 0.01106 100 4XX -0.00086 -0.00006 -0.00093 0.00000 0.00000 101 4YY 0.00074 0.00012 -0.00009 0.00000 0.00000 102 4ZZ 0.00009 0.00019 -0.00038 0.00000 0.00000 103 4XY 0.00042 -0.00027 0.00040 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00010 -0.00019 105 4YZ 0.00000 0.00000 0.00000 0.00021 -0.00002 106 12 N 1S 0.00202 0.00298 0.00838 0.00000 0.00000 107 2S -0.00415 -0.00618 -0.01827 0.00000 0.00000 108 2PX -0.00393 -0.00956 -0.02667 0.00000 0.00000 109 2PY 0.02153 0.00483 -0.00510 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.02453 0.01021 111 3S -0.00682 -0.00641 -0.01827 0.00000 0.00000 112 3PX -0.00185 -0.00436 -0.01121 0.00000 0.00000 113 3PY 0.00991 0.00215 -0.00320 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.01924 0.00697 115 4XX -0.00028 -0.00015 0.00098 0.00000 0.00000 116 4YY 0.00055 0.00021 -0.00003 0.00000 0.00000 117 4ZZ 0.00020 0.00019 0.00021 0.00000 0.00000 118 4XY -0.00049 0.00020 0.00085 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00010 0.00021 120 4YZ 0.00000 0.00000 0.00000 -0.00018 -0.00002 61 62 63 64 65 61 9 B 1S 2.04689 62 2S -0.01024 0.20677 63 2PX 0.01066 -0.00145 0.31790 64 2PY -0.00466 0.00063 -0.00806 0.30297 65 2PZ 0.00000 0.00000 0.00000 0.00001 0.10987 66 3S -0.08816 0.10876 -0.04269 0.01865 0.00000 67 3PX 0.03017 -0.04617 0.04394 0.00687 0.00000 68 3PY -0.01318 0.02017 0.00687 0.05666 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.06059 70 4XX -0.02059 0.00304 -0.00086 0.02215 0.00000 71 4YY -0.02052 0.00502 0.00440 -0.02369 0.00000 72 4ZZ -0.01325 -0.01271 -0.00489 0.00214 0.00000 73 4XY 0.00005 0.00123 0.02177 0.01379 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00748 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00327 76 10 N 1S 0.01774 -0.02448 -0.05253 -0.03428 0.00000 77 2S -0.03362 0.04707 0.11306 0.07385 0.00000 78 2PX 0.07290 -0.13223 -0.20589 -0.16205 0.00000 79 2PY 0.05023 -0.08622 -0.14748 -0.08466 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00001 0.16653 81 3S -0.04313 0.04674 0.12417 0.05925 0.00000 82 3PX 0.03667 -0.05937 -0.08629 -0.05427 0.00000 83 3PY 0.03319 -0.04401 -0.05459 -0.04004 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00001 0.12035 85 4XX -0.00180 0.00308 -0.00508 0.00496 0.00000 86 4YY 0.00146 -0.00253 -0.00029 -0.00831 0.00000 87 4ZZ 0.00196 -0.00153 -0.00203 -0.00071 0.00000 88 4XY -0.00175 0.00403 0.00408 -0.00080 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00206 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00188 91 11 N 1S -0.00266 0.00622 0.00601 -0.00262 0.00000 92 2S 0.00632 -0.01021 -0.01156 0.00505 0.00000 93 2PX -0.00669 0.01055 0.00987 -0.01431 0.00000 94 2PY 0.00292 -0.00460 -0.01430 -0.01665 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00001 -0.07074 96 3S 0.00985 -0.04039 -0.03985 0.01741 0.00000 97 3PX -0.00294 0.01151 0.00121 -0.01692 0.00000 98 3PY 0.00128 -0.00502 -0.01692 -0.03014 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00001 -0.06694 100 4XX 0.00058 0.00024 0.00118 0.00100 0.00000 101 4YY -0.00010 0.00182 0.00142 -0.00214 0.00000 102 4ZZ 0.00018 0.00098 0.00002 -0.00001 0.00000 103 4XY -0.00043 0.00099 0.00144 0.00099 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00146 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00064 106 12 N 1S 0.01774 -0.02448 -0.01055 0.06183 0.00000 107 2S -0.03362 0.04707 0.02267 -0.13312 -0.00001 108 2PX 0.01272 -0.02663 0.01365 0.05596 0.00000 109 2PY -0.08761 0.15560 0.04137 -0.30421 -0.00001 110 2PZ 0.00000 0.00000 0.00000 -0.00001 0.16653 111 3S -0.04313 0.04674 0.04091 -0.13135 -0.00001 112 3PX 0.00058 -0.00807 -0.00714 0.01877 0.00000 113 3PY -0.04945 0.07347 0.01907 -0.11921 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00001 0.12034 115 4XX 0.00146 -0.00342 -0.00301 0.00543 0.00000 116 4YY -0.00180 0.00397 0.00182 0.00078 0.00000 117 4ZZ 0.00196 -0.00153 -0.00086 0.00198 0.00000 118 4XY 0.00174 -0.00292 0.00773 0.00299 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00279 66 67 68 69 70 66 3S 0.07624 67 3PX -0.02717 0.02346 68 3PY 0.01187 -0.00180 0.02013 69 3PZ 0.00000 0.00000 0.00000 0.03348 70 4XX 0.00448 0.00105 0.00217 0.00000 0.00331 71 4YY -0.00043 -0.00224 -0.00165 0.00000 -0.00244 72 4ZZ -0.00488 0.00207 -0.00090 0.00000 0.00007 73 4XY -0.00306 0.00019 0.00273 0.00000 0.00053 74 4XZ 0.00000 0.00000 0.00000 0.00407 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00178 0.00000 76 10 N 1S 0.00421 0.00209 0.00156 0.00000 -0.00657 77 2S -0.01331 -0.00353 -0.00430 0.00000 0.01453 78 2PX -0.05143 0.01268 -0.08091 0.00000 0.00323 79 2PY -0.05855 -0.02479 -0.00619 0.00000 -0.02461 80 2PZ 0.00000 0.00000 0.00000 0.09131 0.00000 81 3S -0.01799 -0.00575 -0.00714 0.00000 0.01320 82 3PX -0.02213 0.00944 -0.03014 0.00000 0.00245 83 3PY -0.03072 -0.00742 -0.00381 0.00000 -0.01094 84 3PZ 0.00000 0.00000 0.00000 0.06624 0.00000 85 4XX 0.00377 -0.00039 0.00101 0.00000 0.00068 86 4YY -0.00251 -0.00034 -0.00060 0.00000 -0.00129 87 4ZZ 0.00057 0.00066 0.00012 0.00000 -0.00015 88 4XY 0.00191 -0.00028 0.00039 0.00000 -0.00010 89 4XZ 0.00000 0.00000 0.00000 -0.00119 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00100 0.00000 91 11 N 1S 0.00057 0.00144 -0.00063 0.00000 0.00013 92 2S -0.00032 -0.00387 0.00170 0.00000 -0.00050 93 2PX 0.00996 0.01607 0.00159 0.00000 -0.00060 94 2PY -0.00435 0.00157 0.01902 0.00000 -0.00156 95 2PZ 0.00000 0.00000 0.00000 -0.04493 0.00000 96 3S -0.01695 -0.00217 0.00095 0.00000 -0.00020 97 3PX 0.00723 0.00497 -0.00201 0.00000 -0.00036 98 3PY -0.00316 -0.00202 0.00125 0.00000 -0.00220 99 3PZ 0.00000 0.00000 0.00000 -0.04129 0.00000 100 4XX -0.00023 0.00119 0.00028 0.00000 0.00020 101 4YY 0.00126 -0.00050 -0.00058 0.00000 -0.00002 102 4ZZ 0.00020 -0.00045 0.00020 0.00000 -0.00007 103 4XY 0.00093 -0.00037 0.00102 0.00000 -0.00032 104 4XZ 0.00000 0.00000 0.00000 -0.00076 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00033 0.00000 106 12 N 1S 0.00422 0.00028 -0.00259 0.00000 0.00531 107 2S -0.01332 0.00076 0.00552 0.00000 -0.01134 108 2PX 0.00799 0.05523 0.01463 0.00000 0.01014 109 2PY 0.07751 -0.04149 -0.04872 0.00000 -0.01957 110 2PZ 0.00000 0.00000 0.00000 0.09127 0.00000 111 3S -0.01799 0.00133 0.00906 -0.00001 -0.01355 112 3PX 0.00749 0.02103 0.00332 0.00000 0.00441 113 3PY 0.03711 -0.01940 -0.01541 0.00000 -0.00842 114 3PZ 0.00000 0.00000 0.00000 0.06621 0.00000 115 4XX -0.00126 0.00007 0.00022 0.00000 0.00041 116 4YY 0.00252 -0.00085 0.00004 0.00000 0.00026 117 4ZZ 0.00057 0.00036 -0.00056 0.00000 0.00024 118 4XY -0.00347 0.00066 0.00060 0.00000 -0.00007 119 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00155 0.00000 71 72 73 74 75 71 4YY 0.00330 72 4ZZ -0.00049 0.00100 73 4XY -0.00054 -0.00035 0.00373 74 4XZ 0.00000 0.00000 0.00000 0.00083 75 4YZ 0.00000 0.00000 0.00000 0.00038 0.00154 76 10 N 1S 0.00143 0.00298 -0.00878 0.00000 0.00000 77 2S -0.00295 -0.00618 0.01907 0.00000 0.00000 78 2PX -0.00470 0.00896 -0.02580 0.00000 0.00000 79 2PY 0.01784 0.00586 -0.00884 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.02110 0.01614 81 3S -0.00160 -0.00641 0.02176 0.00000 0.00000 82 3PX -0.00316 0.00404 -0.01127 0.00000 0.00000 83 3PY 0.00780 0.00270 -0.00387 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.01565 0.01317 85 4XX -0.00064 -0.00003 -0.00048 0.00000 0.00000 86 4YY 0.00110 0.00008 -0.00033 0.00000 0.00000 87 4ZZ -0.00022 0.00019 -0.00049 0.00000 0.00000 88 4XY 0.00026 -0.00028 0.00021 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00024 90 4YZ 0.00000 0.00000 0.00000 -0.00015 0.00009 91 11 N 1S -0.00013 -0.00012 -0.00016 0.00000 0.00000 92 2S 0.00049 0.00010 0.00062 0.00000 0.00000 93 2PX 0.00122 -0.00067 -0.00041 0.00000 0.00000 94 2PY 0.00129 0.00029 -0.00177 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00013 -0.00006 96 3S -0.00059 0.00215 -0.00024 0.00000 0.00000 97 3PX 0.00109 -0.00077 -0.00110 0.00000 0.00000 98 3PY 0.00188 0.00033 -0.00204 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00091 0.00039 100 4XX 0.00002 -0.00006 -0.00030 0.00000 0.00000 101 4YY 0.00001 -0.00011 0.00021 0.00000 0.00000 102 4ZZ 0.00003 -0.00004 0.00006 0.00000 0.00000 103 4XY 0.00018 -0.00003 0.00012 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00022 105 4YZ 0.00000 0.00000 0.00000 0.00022 0.00035 106 12 N 1S -0.01045 0.00298 0.00393 0.00000 0.00000 107 2S 0.02292 -0.00618 -0.00861 0.00000 0.00000 108 2PX -0.00616 0.00179 -0.02187 0.00000 0.00000 109 2PY 0.02524 -0.01056 -0.01136 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00251 -0.02645 111 3S 0.02515 -0.00641 -0.00686 0.00000 0.00000 112 3PX -0.00259 0.00077 -0.01048 0.00000 0.00000 113 3PY 0.01107 -0.00480 -0.00413 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00097 -0.02044 115 4XX -0.00063 0.00027 0.00016 0.00000 0.00000 116 4YY -0.00019 -0.00022 0.00039 0.00000 0.00000 117 4ZZ -0.00060 0.00019 -0.00008 0.00000 0.00000 118 4XY -0.00006 0.00004 0.00125 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00015 120 4YZ 0.00000 0.00000 0.00000 0.00025 0.00008 76 77 78 79 80 76 10 N 1S 2.06025 77 2S -0.11558 0.38289 78 2PX -0.00120 0.00263 0.55303 79 2PY 0.01071 -0.02352 0.00703 0.49124 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 81 3S -0.18122 0.39145 0.00297 -0.02605 0.00001 82 3PX -0.00051 0.00118 0.22736 0.00143 0.00000 83 3PY 0.00448 -0.01039 0.00142 0.21470 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.43241 85 4XX -0.01527 -0.00462 0.00207 -0.00797 0.00000 86 4YY -0.01436 -0.00541 -0.00284 0.01475 0.00000 87 4ZZ -0.01098 -0.01247 0.00055 -0.00491 0.00000 88 4XY -0.00012 0.00010 -0.00558 -0.00368 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00032 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00290 91 11 N 1S -0.00317 0.00720 0.00655 -0.01200 0.00000 92 2S 0.00720 -0.01575 -0.01941 0.02611 0.00000 93 2PX -0.00953 0.01922 0.02166 -0.01767 0.00000 94 2PY 0.00980 -0.02626 -0.02096 0.03360 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05832 96 3S 0.00588 -0.01318 0.01254 0.06064 0.00000 97 3PX -0.00474 0.00993 0.01835 -0.01013 0.00000 98 3PY 0.00346 -0.01029 0.01806 0.03092 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06533 100 4XX -0.00066 0.00136 0.00077 -0.00153 0.00000 101 4YY -0.00086 0.00149 0.00098 -0.00304 0.00000 102 4ZZ 0.00012 -0.00015 -0.00134 0.00023 0.00000 103 4XY 0.00182 -0.00371 -0.00754 0.00251 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00015 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00660 106 12 N 1S -0.00317 0.00720 -0.00372 -0.01316 0.00000 107 2S 0.00720 -0.01575 0.01313 0.02978 0.00000 108 2PX 0.00712 -0.01292 0.01389 0.01319 0.00000 109 2PY 0.01167 -0.02987 0.01647 0.04137 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05835 111 3S 0.00588 -0.01318 -0.02565 0.05637 0.00000 112 3PX 0.00385 -0.00739 0.02070 0.00779 -0.00001 113 3PY 0.00443 -0.01223 -0.02038 0.02859 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06534 115 4XX 0.00001 -0.00002 0.00214 -0.00019 0.00000 116 4YY -0.00153 0.00287 -0.00284 -0.00464 0.00000 117 4ZZ 0.00012 -0.00015 0.00125 0.00053 0.00000 118 4XY -0.00159 0.00331 -0.00615 -0.00333 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00132 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00647 81 82 83 84 85 81 3S 0.41250 82 3PX 0.00140 0.09704 83 3PY -0.01220 0.00017 0.09543 84 3PZ 0.00001 0.00000 0.00000 0.32853 85 4XX -0.00541 0.00102 -0.00397 0.00000 0.00073 86 4YY -0.00452 -0.00134 0.00686 0.00000 -0.00031 87 4ZZ -0.01232 0.00023 -0.00209 0.00000 0.00036 88 4XY -0.00012 -0.00269 -0.00176 0.00000 0.00009 89 4XZ 0.00000 0.00000 0.00000 0.00022 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00193 0.00000 91 11 N 1S 0.00586 0.00191 -0.00554 0.00000 0.00005 92 2S -0.01315 -0.00690 0.01251 0.00000 -0.00033 93 2PX 0.06160 0.03206 -0.01435 0.00000 -0.00241 94 2PY -0.00589 0.01383 0.01719 0.00000 -0.00210 95 2PZ -0.00001 0.00000 0.00000 -0.06531 0.00000 96 3S -0.01037 0.00740 0.02755 0.00000 -0.00078 97 3PX 0.02850 0.01678 -0.00715 0.00000 -0.00120 98 3PY -0.00106 0.01532 0.01425 0.00000 -0.00117 99 3PZ -0.00001 0.00000 0.00000 -0.06433 0.00000 100 4XX 0.00114 0.00074 -0.00065 0.00000 0.00002 101 4YY 0.00172 0.00021 -0.00142 0.00000 0.00007 102 4ZZ -0.00045 -0.00082 0.00010 0.00000 0.00000 103 4XY -0.00502 -0.00354 0.00112 0.00000 0.00014 104 4XZ 0.00000 0.00000 0.00000 0.00021 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00506 0.00000 106 12 N 1S 0.00588 -0.00063 -0.00584 0.00000 0.00056 107 2S -0.01319 0.00395 0.01374 0.00000 -0.00132 108 2PX -0.05879 0.03122 0.01754 0.00000 0.00304 109 2PY -0.01948 -0.01064 0.01807 0.00000 -0.00370 110 2PZ 0.00000 0.00000 0.00000 -0.06533 0.00000 111 3S -0.01042 -0.01331 0.02525 0.00000 -0.00219 112 3PX -0.02757 0.01843 0.00810 0.00000 0.00149 113 3PY -0.00738 -0.01437 0.01262 0.00000 -0.00181 114 3PZ 0.00000 0.00000 0.00000 -0.06434 0.00000 115 4XX -0.00071 0.00066 -0.00013 0.00000 0.00013 116 4YY 0.00357 -0.00112 -0.00210 0.00000 0.00001 117 4ZZ -0.00045 0.00078 0.00028 0.00000 0.00003 118 4XY 0.00438 -0.00305 -0.00154 0.00000 -0.00017 119 4XZ 0.00000 0.00000 0.00000 -0.00133 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00489 0.00000 86 87 88 89 90 86 4YY 0.00090 87 4ZZ 0.00010 0.00060 88 4XY -0.00011 0.00003 0.00028 89 4XZ 0.00000 0.00000 0.00000 0.00011 90 4YZ 0.00000 0.00000 0.00000 0.00001 0.00005 91 11 N 1S -0.00157 0.00012 0.00157 0.00000 0.00000 92 2S 0.00319 -0.00015 -0.00310 0.00000 0.00000 93 2PX -0.00144 -0.00017 0.00059 0.00000 0.00000 94 2PY 0.00512 -0.00135 -0.00677 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00626 -0.00209 96 3S 0.00365 -0.00045 -0.00433 0.00000 0.00000 97 3PX -0.00050 -0.00014 0.00031 0.00000 0.00000 98 3PY 0.00269 -0.00081 -0.00297 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00490 -0.00129 100 4XX -0.00013 0.00001 0.00014 0.00000 0.00000 101 4YY -0.00010 -0.00004 0.00004 0.00000 0.00000 102 4ZZ -0.00003 0.00000 0.00007 0.00000 0.00000 103 4XY 0.00011 0.00007 0.00011 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00002 0.00005 105 4YZ 0.00000 0.00000 0.00000 0.00005 -0.00002 106 12 N 1S -0.00207 0.00012 -0.00101 0.00000 0.00000 107 2S 0.00418 -0.00015 0.00192 0.00000 0.00000 108 2PX 0.00004 0.00047 -0.00020 0.00000 0.00000 109 2PY 0.00750 -0.00127 0.00436 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00564 -0.00343 111 3S 0.00505 -0.00045 0.00280 0.00000 0.00000 112 3PX -0.00017 0.00032 0.00007 0.00000 0.00000 113 3PY 0.00366 -0.00076 0.00178 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00449 -0.00235 115 4XX -0.00015 0.00003 -0.00012 0.00000 0.00000 116 4YY -0.00013 -0.00006 0.00004 0.00000 0.00000 117 4ZZ -0.00005 0.00000 -0.00006 0.00000 0.00000 118 4XY -0.00008 -0.00005 0.00006 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00004 -0.00004 120 4YZ 0.00000 0.00000 0.00000 -0.00004 -0.00004 91 92 93 94 95 91 11 N 1S 2.06025 92 2S -0.11558 0.38288 93 2PX 0.00987 -0.02168 0.50060 94 2PY -0.00431 0.00947 0.02324 0.54368 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.57228 96 3S -0.18122 0.39146 -0.02401 0.01051 -0.00001 97 3PX 0.00413 -0.00957 0.21660 0.00478 0.00000 98 3PY -0.00180 0.00418 0.00478 0.22546 0.00001 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.43241 100 4XX -0.01450 -0.00529 0.00895 -0.00815 0.00000 101 4YY -0.01513 -0.00474 -0.00271 0.00542 0.00000 102 4ZZ -0.01098 -0.01247 -0.00453 0.00198 0.00000 103 4XY -0.00039 0.00034 -0.01086 0.00021 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00268 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 106 12 N 1S -0.00316 0.00720 -0.01366 0.00033 0.00000 107 2S 0.00720 -0.01574 0.03232 0.00375 0.00000 108 2PX 0.01325 -0.03234 0.04734 0.00612 0.00000 109 2PY 0.00336 -0.00351 0.00285 0.00792 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05833 111 3S 0.00586 -0.01316 0.04622 -0.04116 0.00001 112 3PX 0.00536 -0.01386 0.02433 -0.02152 0.00000 113 3PY 0.00237 -0.00344 0.00667 0.02494 -0.00001 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06532 115 4XX -0.00217 0.00424 -0.00722 -0.00343 0.00000 116 4YY 0.00066 -0.00139 0.00239 0.00420 0.00000 117 4ZZ 0.00012 -0.00015 0.00087 0.00104 0.00000 118 4XY -0.00081 0.00179 -0.00226 -0.00292 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00579 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00317 96 97 98 99 100 96 3S 0.41253 97 3PX -0.01125 0.09566 98 3PY 0.00492 0.00062 0.09681 99 3PZ -0.00001 0.00000 0.00001 0.32853 100 4XX -0.00465 0.00410 -0.00384 0.00000 0.00068 101 4YY -0.00527 -0.00144 0.00267 0.00000 -0.00012 102 4ZZ -0.01232 -0.00193 0.00084 0.00000 0.00014 103 4XY -0.00039 -0.00519 0.00008 0.00000 -0.00027 104 4XZ 0.00000 0.00000 0.00000 -0.00178 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00078 0.00000 106 12 N 1S 0.00587 -0.00576 0.00112 0.00000 -0.00234 107 2S -0.01317 0.01429 -0.00028 0.00000 0.00463 108 2PX -0.03594 0.02115 -0.00753 0.00000 0.00833 109 2PY -0.05042 0.02067 0.02811 -0.00001 -0.00236 110 2PZ 0.00001 0.00000 0.00000 -0.06532 0.00000 111 3S -0.01037 0.02015 -0.02017 0.00001 0.00579 112 3PX -0.01517 0.01134 -0.01219 0.00000 0.00387 113 3PY -0.02415 0.01030 0.01968 -0.00001 -0.00119 114 3PZ 0.00001 0.00000 0.00000 -0.06433 0.00000 115 4XX 0.00534 -0.00329 -0.00156 0.00000 -0.00014 116 4YY -0.00248 0.00102 0.00177 0.00000 -0.00014 117 4ZZ -0.00045 0.00050 0.00066 0.00000 -0.00008 118 4XY 0.00222 -0.00117 -0.00167 0.00000 -0.00007 119 4XZ 0.00000 0.00000 0.00000 0.00428 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00272 0.00000 101 102 103 104 105 101 4YY 0.00056 102 4ZZ 0.00032 0.00060 103 4XY 0.00019 0.00011 0.00053 104 4XZ 0.00000 0.00000 0.00000 0.00006 105 4YZ 0.00000 0.00000 0.00000 0.00002 0.00010 106 12 N 1S 0.00082 0.00012 0.00002 0.00000 0.00000 107 2S -0.00178 -0.00015 -0.00021 0.00000 0.00000 108 2PX -0.00379 -0.00108 0.00019 0.00000 0.00000 109 2PY 0.00418 0.00082 0.00079 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00494 -0.00438 111 3S -0.00292 -0.00045 -0.00005 0.00000 0.00000 112 3PX -0.00171 -0.00063 -0.00013 0.00000 0.00000 113 3PY 0.00190 0.00053 0.00066 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00357 -0.00360 115 4XX -0.00010 -0.00008 0.00008 0.00000 0.00000 116 4YY 0.00024 0.00005 -0.00001 0.00000 0.00000 117 4ZZ 0.00005 0.00000 -0.00002 0.00000 0.00000 118 4XY -0.00009 -0.00001 -0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00001 120 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00005 106 107 108 109 110 106 12 N 1S 2.06025 107 2S -0.11558 0.38289 108 2PX -0.00867 0.01904 0.51278 109 2PY -0.00640 0.01405 -0.03028 0.53151 110 2PZ 0.00000 -0.00001 0.00000 0.00000 0.57227 111 3S -0.18120 0.39143 0.02105 0.01552 -0.00002 112 3PX -0.00362 0.00840 0.21910 -0.00623 0.00001 113 3PY -0.00267 0.00619 -0.00623 0.22295 0.00001 114 3PZ 0.00000 -0.00001 0.00000 0.00000 0.43241 115 4XX -0.01468 -0.00513 -0.00256 -0.00817 0.00000 116 4YY -0.01495 -0.00490 -0.00293 0.00412 0.00000 117 4ZZ -0.01098 -0.01247 0.00398 0.00294 0.00000 118 4XY 0.00051 -0.00044 -0.01159 -0.00631 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00235 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00173 111 112 113 114 115 111 3S 0.41245 112 3PX 0.00985 0.09598 113 3PY 0.00726 -0.00081 0.09647 114 3PZ -0.00002 0.00001 0.00001 0.32853 115 4XX -0.00482 -0.00107 -0.00382 0.00000 0.00050 116 4YY -0.00510 -0.00127 0.00209 0.00000 0.00003 117 4ZZ -0.01232 0.00169 0.00125 0.00000 0.00019 118 4XY 0.00051 -0.00554 -0.00300 0.00000 0.00018 119 4XZ 0.00000 0.00000 0.00000 0.00157 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00116 0.00000 116 117 118 119 120 116 4YY 0.00045 117 4ZZ 0.00027 0.00060 118 4XY -0.00008 -0.00015 0.00073 119 4XZ 0.00000 0.00000 0.00000 0.00007 120 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00009 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.21119 2 2S 0.14970 0.26853 3 3PX 0.00000 0.00000 0.00033 4 3PY 0.00000 0.00000 0.00000 0.00008 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 6 2 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 7 2S -0.00023 -0.00221 0.00000 -0.00001 0.00000 8 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 9 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00001 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 27 2S -0.00023 -0.00221 0.00000 -0.00001 0.00000 28 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00017 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00067 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00008 0.00096 0.00000 0.00000 0.00000 37 3PX 0.00010 0.00077 0.00000 0.00000 0.00000 38 3PY 0.00001 0.00012 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 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00017 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00048 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00008 0.00096 0.00000 0.00000 0.00000 52 3PX 0.00016 0.00148 0.00000 0.00000 0.00000 53 3PY -0.00004 -0.00060 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00003 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 9 B 1S -0.00205 -0.00446 -0.00012 -0.00002 0.00000 62 2S 0.02886 0.03311 0.00129 0.00025 0.00000 63 2PX 0.07505 0.08082 0.00148 0.00063 0.00000 64 2PY 0.01431 0.01541 0.00063 0.00006 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00028 66 3S 0.03036 0.05216 0.00048 0.00009 0.00000 67 3PX 0.01879 0.01877 -0.00001 0.00008 0.00000 68 3PY 0.00358 0.00358 0.00008 -0.00002 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 70 4XX 0.00452 0.00663 0.00010 -0.00001 0.00000 71 4YY -0.00117 -0.00453 -0.00003 -0.00001 0.00000 72 4ZZ -0.00022 0.00021 -0.00002 0.00000 0.00000 73 4XY 0.00275 0.00130 0.00004 -0.00003 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 76 10 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 77 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 78 2PX -0.00012 -0.00700 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00123 -0.00863 0.00001 0.00001 0.00000 82 3PX -0.00223 -0.01775 0.00008 0.00000 0.00000 83 3PY 0.00014 0.00042 0.00001 -0.00001 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 85 4XX 0.00005 0.00078 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.00028 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 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 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00006 0.00000 0.00000 0.00000 97 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 107 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 108 2PX -0.00005 -0.00273 0.00000 0.00000 0.00000 109 2PY -0.00008 -0.00426 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00123 -0.00863 -0.00001 0.00003 0.00000 112 3PX -0.00126 -0.00802 0.00001 0.00000 0.00000 113 3PY -0.00083 -0.00932 0.00001 0.00006 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 115 4XX 0.00000 0.00017 0.00000 0.00000 0.00000 116 4YY 0.00001 -0.00002 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 118 4XY 0.00004 0.00032 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 2 H 1S 0.21647 7 2S 0.07939 0.07785 8 3PX 0.00000 0.00000 0.00088 9 3PY 0.00000 0.00000 0.00000 0.00073 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 11 3 H 1S -0.00001 -0.00023 0.00000 0.00000 0.00000 12 2S -0.00090 -0.00221 -0.00006 -0.00003 0.00000 13 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00001 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 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 0.00001 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00001 0.00009 0.00000 0.00000 0.00000 37 3PX 0.00006 0.00040 0.00000 0.00000 0.00000 38 3PY 0.00003 0.00022 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 8 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 47 2S -0.00062 -0.00353 0.00007 0.00000 0.00000 48 2PX -0.00191 -0.00948 0.00040 0.00000 0.00000 49 2PY 0.00000 -0.00001 0.00000 -0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 51 3S -0.00403 -0.00644 -0.00002 0.00000 0.00000 52 3PX -0.00243 -0.00309 0.00013 0.00000 0.00000 53 3PY -0.00001 -0.00001 0.00000 0.00004 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 55 4XX 0.00029 0.00038 0.00004 0.00000 0.00000 56 4YY -0.00002 -0.00034 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00011 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 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 62 2S -0.00062 -0.00353 -0.00002 0.00009 0.00000 63 2PX 0.00000 -0.00007 0.00000 0.00002 0.00000 64 2PY -0.00192 -0.00942 -0.00005 0.00043 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 66 3S -0.00403 -0.00644 -0.00005 0.00003 0.00000 67 3PX 0.00076 0.00100 0.00003 0.00010 0.00000 68 3PY -0.00320 -0.00410 -0.00007 0.00011 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 70 4XX -0.00001 0.00016 0.00000 -0.00001 0.00000 71 4YY 0.00005 -0.00060 0.00000 0.00004 0.00000 72 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 73 4XY 0.00022 0.00048 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00004 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00005 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00012 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00004 0.00057 0.00000 0.00000 0.00000 82 3PX 0.00004 0.00047 0.00000 0.00000 0.00000 83 3PY 0.00006 0.00086 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00004 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00016 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00004 0.00057 0.00000 0.00000 0.00000 97 3PX 0.00009 0.00119 0.00000 0.00000 0.00000 98 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.00192 -0.00033 -0.00029 -0.00016 0.00000 107 2S 0.02938 0.00214 0.00348 0.00189 0.00000 108 2PX 0.06228 0.02424 0.00027 0.00356 0.00000 109 2PY 0.03388 0.01319 0.00356 -0.00027 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00275 111 3S 0.04685 0.00343 0.00231 0.00126 0.00000 112 3PX 0.04612 0.02945 -0.00003 0.00087 0.00000 113 3PY 0.02509 0.01602 0.00087 0.00037 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00334 115 4XX 0.00113 0.00120 0.00001 -0.00004 0.00000 116 4YY -0.00044 -0.00009 -0.00007 0.00000 0.00000 117 4ZZ -0.00103 -0.00096 -0.00006 -0.00003 0.00000 118 4XY 0.00259 0.00035 0.00005 0.00001 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 11 12 13 14 15 11 3 H 1S 0.21118 12 2S 0.14970 0.26856 13 3PX 0.00000 0.00000 0.00003 14 3PY 0.00000 0.00000 0.00000 0.00039 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 16 4 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 17 2S -0.00023 -0.00221 -0.00001 0.00000 0.00000 18 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 19 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S 0.00000 0.00001 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00017 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00002 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00071 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00008 0.00096 0.00000 0.00000 0.00000 37 3PX -0.00004 -0.00043 0.00000 0.00000 0.00000 38 3PY 0.00015 0.00132 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 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 8 B 1S -0.00205 -0.00446 0.00000 -0.00014 0.00000 47 2S 0.02886 0.03310 0.00002 0.00152 0.00000 48 2PX 0.00111 0.00120 0.00032 0.00006 0.00000 49 2PY 0.08825 0.09504 0.00006 0.00236 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00028 51 3S 0.03036 0.05216 0.00001 0.00057 0.00000 52 3PX 0.00028 0.00028 0.00005 0.00001 0.00000 53 3PY 0.02209 0.02207 0.00001 0.00006 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 55 4XX -0.00116 -0.00637 0.00000 -0.00002 0.00000 56 4YY 0.00700 0.00965 0.00000 0.00015 0.00000 57 4ZZ -0.00022 0.00021 0.00000 -0.00002 0.00000 58 4XY 0.00025 0.00012 -0.00008 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 -0.00004 61 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00017 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00065 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00008 0.00096 0.00000 0.00000 0.00000 67 3PX -0.00005 -0.00065 0.00000 0.00000 0.00000 68 3PY 0.00017 0.00153 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00006 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 -0.00011 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 92 2S -0.00003 -0.00171 0.00000 0.00000 0.00000 93 2PX -0.00002 -0.00089 0.00000 0.00000 0.00000 94 2PY -0.00011 -0.00610 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00123 -0.00864 0.00002 0.00000 0.00000 97 3PX 0.00011 -0.00115 0.00000 0.00002 0.00000 98 3PY -0.00219 -0.01619 0.00001 0.00005 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 100 4XX -0.00001 -0.00032 0.00000 0.00000 0.00000 101 4YY 0.00004 0.00071 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 103 4XY 0.00001 0.00008 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 107 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 108 2PX -0.00004 -0.00218 0.00000 0.00000 0.00000 109 2PY -0.00008 -0.00481 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00123 -0.00864 0.00003 -0.00001 0.00000 112 3PX -0.00019 -0.00410 0.00002 0.00002 0.00000 113 3PY -0.00190 -0.01325 0.00001 0.00002 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 115 4XX -0.00001 -0.00027 0.00000 0.00000 0.00000 116 4YY 0.00002 0.00050 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 118 4XY 0.00003 0.00024 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 4 H 1S 0.21647 17 2S 0.07939 0.07785 18 3PX 0.00000 0.00000 0.00097 19 3PY 0.00000 0.00000 0.00000 0.00064 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 21 5 H 1S -0.00001 -0.00023 0.00000 0.00000 0.00000 22 2S -0.00090 -0.00221 0.00000 -0.00008 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 32 2S -0.00062 -0.00353 -0.00002 0.00009 0.00000 33 2PX -0.00022 -0.00120 0.00000 0.00008 0.00000 34 2PY -0.00170 -0.00829 -0.00003 0.00034 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 36 3S -0.00402 -0.00643 -0.00008 0.00005 0.00000 37 3PX 0.00089 0.00117 0.00000 0.00019 0.00000 38 3PY -0.00333 -0.00428 -0.00008 0.00006 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 40 4XX 0.00004 0.00059 0.00000 -0.00001 0.00000 41 4YY -0.00011 -0.00113 0.00001 0.00003 0.00000 42 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 43 4XY 0.00033 0.00058 0.00000 0.00002 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 8 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 47 2S -0.00062 -0.00353 0.00005 0.00002 0.00000 48 2PX -0.00169 -0.00842 0.00030 0.00008 0.00000 49 2PY -0.00023 -0.00106 0.00003 -0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 51 3S -0.00403 -0.00644 -0.00006 0.00003 0.00000 52 3PX -0.00156 -0.00196 0.00009 0.00009 0.00000 53 3PY -0.00088 -0.00114 -0.00005 0.00003 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 55 4XX 0.00039 0.00100 0.00003 0.00000 0.00000 56 4YY -0.00005 -0.00069 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 58 4XY -0.00007 -0.00028 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 0.00009 0.00000 0.00000 0.00000 67 3PX 0.00007 0.00051 0.00000 0.00000 0.00000 68 3PY 0.00001 0.00010 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00004 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00009 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00008 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00004 0.00057 0.00000 0.00000 0.00000 82 3PX 0.00006 0.00076 0.00000 0.00000 0.00000 83 3PY 0.00004 0.00057 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.00192 -0.00033 -0.00038 -0.00007 0.00000 92 2S 0.02939 0.00214 0.00451 0.00086 0.00000 93 2PX 0.08075 0.03144 0.00209 0.00210 0.00000 94 2PY 0.01541 0.00600 0.00210 0.00084 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00275 96 3S 0.04685 0.00342 0.00300 0.00057 0.00000 97 3PX 0.05980 0.03820 0.00007 0.00051 0.00000 98 3PY 0.01141 0.00729 0.00051 0.00098 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00334 100 4XX 0.00268 0.00212 0.00003 -0.00002 0.00000 101 4YY -0.00094 -0.00086 -0.00007 0.00000 0.00000 102 4ZZ -0.00103 -0.00096 -0.00008 -0.00002 0.00000 103 4XY 0.00153 0.00021 0.00004 -0.00003 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00004 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00017 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00004 0.00057 0.00000 0.00000 0.00000 112 3PX 0.00010 0.00132 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5 H 1S 0.21119 22 2S 0.14970 0.26855 23 3PX 0.00000 0.00000 0.00026 24 3PY 0.00000 0.00000 0.00000 0.00015 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 26 6 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 27 2S -0.00023 -0.00221 -0.00001 0.00000 0.00000 28 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.00205 -0.00446 -0.00009 -0.00005 0.00000 32 2S 0.02886 0.03309 0.00100 0.00054 0.00000 33 2PX 0.05787 0.06232 0.00063 0.00107 0.00000 34 2PY 0.03149 0.03392 0.00107 0.00002 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00028 36 3S 0.03037 0.05217 0.00037 0.00020 0.00000 37 3PX 0.01449 0.01446 -0.00007 0.00013 0.00000 38 3PY 0.00788 0.00787 0.00013 -0.00007 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 40 4XX 0.00195 0.00302 0.00004 -0.00003 0.00000 41 4YY -0.00052 -0.00183 -0.00003 0.00000 0.00000 42 4ZZ -0.00022 0.00021 -0.00001 -0.00001 0.00000 43 4XY 0.00467 0.00220 0.00005 0.00002 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00017 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00032 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00036 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00008 0.00096 0.00000 0.00000 0.00000 52 3PX 0.00012 0.00121 0.00000 0.00000 0.00000 53 3PY -0.00001 -0.00032 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00017 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00057 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00012 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00008 0.00096 0.00000 0.00000 0.00000 67 3PX 0.00006 0.00028 0.00000 0.00000 0.00000 68 3PY 0.00006 0.00061 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 77 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 78 2PX -0.00012 -0.00687 0.00000 0.00000 0.00000 79 2PY 0.00000 -0.00012 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00123 -0.00864 0.00002 0.00000 0.00000 82 3PX -0.00198 -0.01685 0.00009 0.00000 0.00000 83 3PY -0.00011 -0.00050 0.00000 -0.00001 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 85 4XX 0.00004 0.00063 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.00020 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 92 2S -0.00003 -0.00171 0.00000 0.00000 0.00000 93 2PX -0.00002 -0.00131 0.00000 0.00000 0.00000 94 2PY -0.00010 -0.00568 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00123 -0.00864 -0.00001 0.00003 0.00000 97 3PX -0.00071 -0.00416 0.00000 0.00000 0.00000 98 3PY -0.00137 -0.01319 0.00000 0.00008 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 100 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 101 4YY 0.00002 0.00026 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 103 4XY 0.00002 0.00023 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00006 0.00000 0.00000 0.00000 112 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 113 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6 H 1S 0.21647 27 2S 0.07939 0.07785 28 3PX 0.00000 0.00000 0.00057 29 3PY 0.00000 0.00000 0.00000 0.00105 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 31 7 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 32 2S -0.00062 -0.00353 0.00007 0.00000 0.00000 33 2PX -0.00118 -0.00574 0.00016 0.00003 0.00000 34 2PY -0.00073 -0.00375 0.00016 0.00004 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 36 3S -0.00403 -0.00644 0.00007 -0.00009 0.00000 37 3PX -0.00286 -0.00369 0.00001 -0.00007 0.00000 38 3PY 0.00042 0.00059 0.00024 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 40 4XX -0.00018 -0.00132 0.00001 0.00001 0.00000 41 4YY 0.00020 0.00113 -0.00001 0.00000 0.00000 42 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 43 4XY 0.00024 0.00022 0.00002 0.00002 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 8 B 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 0.00002 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00001 0.00009 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 53 3PY 0.00009 0.00060 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 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 0.00000 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 9 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 62 2S -0.00062 -0.00353 0.00005 0.00002 0.00000 63 2PX -0.00074 -0.00355 0.00005 0.00005 0.00000 64 2PY -0.00117 -0.00593 0.00016 0.00013 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 66 3S -0.00403 -0.00644 0.00007 -0.00009 0.00000 67 3PX -0.00212 -0.00275 0.00000 -0.00007 0.00000 68 3PY -0.00032 -0.00036 0.00020 0.00003 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 70 4XX -0.00014 -0.00113 0.00000 0.00000 0.00000 71 4YY 0.00033 0.00131 0.00000 0.00001 0.00000 72 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 73 4XY 0.00007 -0.00015 0.00001 0.00002 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.00192 -0.00033 -0.00001 -0.00044 0.00000 77 2S 0.02938 0.00213 0.00007 0.00530 0.00000 78 2PX 0.00120 0.00047 0.00247 0.00019 0.00000 79 2PY 0.09496 0.03697 0.00019 0.00427 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00275 81 3S 0.04684 0.00341 0.00004 0.00353 0.00000 82 3PX 0.00089 0.00057 0.00165 0.00005 0.00000 83 3PY 0.07033 0.04492 0.00005 0.00033 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00334 85 4XX -0.00103 -0.00141 0.00000 -0.00005 0.00000 86 4YY 0.00416 0.00286 0.00000 0.00005 0.00000 87 4ZZ -0.00103 -0.00096 0.00000 -0.00010 0.00000 88 4XY 0.00014 0.00002 -0.00005 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00004 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00014 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00004 0.00057 0.00000 0.00000 0.00000 97 3PX 0.00001 0.00021 0.00000 0.00000 0.00000 98 3PY 0.00009 0.00112 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00004 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00016 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00004 0.00057 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 113 3PY 0.00010 0.00129 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 7 B 1S 2.04689 32 2S -0.00228 0.20678 33 2PX 0.00000 0.00000 0.31366 34 2PY 0.00000 0.00000 0.00000 0.30720 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 36 3S -0.01752 0.09219 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.02962 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.03307 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 40 4XX -0.00187 0.00260 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00322 0.00000 0.00000 0.00000 42 4ZZ -0.00121 -0.00919 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 8 B 1S 0.00000 0.00000 0.00000 0.00002 0.00000 47 2S 0.00000 -0.00038 0.00000 -0.00139 0.00000 48 2PX 0.00001 -0.00045 0.00000 -0.00150 0.00000 49 2PY 0.00001 -0.00094 0.00025 -0.00236 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 51 3S 0.00001 0.00026 -0.00050 -0.00282 0.00000 52 3PX 0.00004 -0.00095 -0.00011 -0.00496 0.00000 53 3PY 0.00012 0.00246 -0.00055 0.00373 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 55 4XX 0.00000 -0.00005 0.00000 -0.00019 0.00000 56 4YY 0.00000 0.00018 0.00003 0.00076 0.00000 57 4ZZ 0.00000 0.00001 0.00000 0.00002 0.00000 58 4XY 0.00000 0.00000 0.00002 0.00009 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 61 9 B 1S 0.00000 0.00000 0.00002 0.00000 0.00000 62 2S 0.00000 -0.00037 -0.00143 0.00005 0.00000 63 2PX 0.00001 -0.00130 -0.00344 0.00021 0.00000 64 2PY 0.00000 -0.00009 -0.00032 -0.00006 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 66 3S 0.00001 0.00026 -0.00329 -0.00003 0.00000 67 3PX 0.00015 0.00185 0.00113 -0.00017 0.00000 68 3PY 0.00001 -0.00034 -0.00150 -0.00135 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 70 4XX 0.00000 0.00018 0.00091 -0.00002 0.00000 71 4YY 0.00000 -0.00002 -0.00010 0.00000 0.00000 72 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 73 4XY 0.00000 -0.00002 -0.00006 -0.00003 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00008 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 10 N 1S 0.00000 -0.00057 -0.00258 -0.00039 0.00000 77 2S -0.00025 0.00832 0.03347 0.00505 0.00000 78 2PX -0.00138 0.02719 0.05892 0.01536 0.00000 79 2PY -0.00022 0.00409 0.01350 -0.00095 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01535 81 3S -0.00284 0.01760 0.04567 0.00418 0.00000 82 3PX -0.00613 0.03581 0.02377 0.00817 0.00000 83 3PY -0.00140 0.00641 0.00824 -0.00393 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03550 85 4XX -0.00010 0.00126 -0.00078 0.00099 0.00000 86 4YY 0.00002 -0.00059 -0.00088 -0.00015 0.00000 87 4ZZ 0.00000 -0.00020 -0.00040 -0.00002 0.00000 88 4XY -0.00002 0.00026 0.00066 0.00034 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00040 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00009 91 11 N 1S 0.00000 -0.00057 -0.00001 -0.00296 0.00000 92 2S -0.00025 0.00832 0.00018 0.03835 0.00000 93 2PX -0.00001 0.00015 0.00171 0.00055 0.00000 94 2PY -0.00159 0.03115 0.00101 0.08357 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 96 3S -0.00284 0.01760 -0.00034 0.05020 0.00000 97 3PX -0.00014 0.00042 -0.00129 0.00038 0.00000 98 3PY -0.00739 0.04180 0.00037 0.03680 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.03551 100 4XX 0.00000 -0.00054 0.00000 -0.00126 0.00000 101 4YY -0.00011 0.00149 0.00007 -0.00008 0.00000 102 4ZZ 0.00000 -0.00020 0.00001 -0.00043 0.00000 103 4XY 0.00001 -0.00002 0.00141 0.00002 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00048 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 108 2PX 0.00000 -0.00001 -0.00001 -0.00005 0.00000 109 2PY 0.00000 -0.00001 -0.00005 0.00001 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 111 3S 0.00001 -0.00086 -0.00102 -0.00056 0.00000 112 3PX 0.00001 -0.00054 0.00046 -0.00122 0.00000 113 3PY 0.00000 -0.00029 -0.00122 0.00056 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 115 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.07623 37 3PX 0.00000 0.02251 38 3PY 0.00000 0.00000 0.02107 39 3PZ 0.00000 0.00000 0.00000 0.03347 40 4XX 0.00195 0.00000 0.00000 0.00000 0.00365 41 4YY 0.00060 0.00000 0.00000 0.00000 -0.00093 42 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00003 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 8 B 1S 0.00001 0.00001 0.00014 0.00000 0.00000 47 2S 0.00026 0.00143 0.00008 0.00000 0.00001 48 2PX -0.00057 -0.00082 -0.00157 0.00000 0.00001 49 2PY -0.00275 0.00285 -0.00234 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 51 3S 0.00338 0.00024 0.00004 0.00000 0.00007 52 3PX -0.00015 -0.00124 -0.00230 0.00000 0.00015 53 3PY 0.00043 -0.00066 -0.00047 0.00000 -0.00037 54 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 55 4XX -0.00024 0.00006 -0.00023 0.00000 0.00000 56 4YY 0.00036 -0.00012 0.00033 0.00000 -0.00001 57 4ZZ 0.00003 -0.00008 0.00001 0.00000 0.00000 58 4XY -0.00004 -0.00006 -0.00004 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00012 0.00000 61 9 B 1S 0.00001 0.00016 0.00000 0.00000 0.00000 62 2S 0.00026 0.00113 0.00038 0.00000 0.00011 63 2PX -0.00326 -0.00116 0.00131 0.00000 0.00069 64 2PY -0.00005 -0.00003 -0.00201 0.00000 0.00003 65 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 66 3S 0.00338 0.00022 0.00006 0.00000 0.00009 67 3PX 0.00034 -0.00165 0.00011 0.00000 0.00045 68 3PY -0.00006 -0.00038 -0.00276 0.00000 -0.00008 69 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 70 4XX 0.00025 0.00035 0.00004 0.00000 0.00010 71 4YY -0.00014 -0.00017 -0.00001 0.00000 -0.00001 72 4ZZ 0.00003 -0.00005 -0.00002 0.00000 0.00000 73 4XY -0.00004 0.00000 -0.00025 0.00000 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00021 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 76 10 N 1S 0.00020 0.00020 0.00004 0.00000 -0.00043 77 2S -0.00370 -0.00185 -0.00058 0.00000 0.00602 78 2PX 0.00846 0.00064 0.00674 0.00000 0.00337 79 2PY 0.00249 0.00200 0.00204 0.00000 0.00429 80 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 81 3S -0.00958 -0.00428 -0.00137 0.00000 0.00781 82 3PX 0.01306 0.00000 0.00651 0.00000 0.00171 83 3PY 0.00469 0.00176 0.00213 0.00000 0.00282 84 3PZ 0.00000 0.00000 0.00000 0.03418 0.00000 85 4XX 0.00130 -0.00009 0.00022 0.00000 0.00012 86 4YY -0.00077 -0.00015 -0.00007 0.00000 -0.00033 87 4ZZ 0.00015 0.00026 -0.00001 0.00000 -0.00006 88 4XY 0.00001 0.00000 0.00000 0.00000 -0.00011 89 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 91 11 N 1S 0.00020 0.00000 0.00024 0.00000 0.00001 92 2S -0.00370 -0.00008 -0.00237 0.00000 -0.00064 93 2PX 0.00031 0.00657 0.00014 0.00000 0.00004 94 2PY 0.01063 0.00131 0.00339 0.00000 -0.00150 95 2PZ 0.00000 0.00000 0.00000 0.01371 0.00000 96 3S -0.00960 -0.00018 -0.00549 0.00000 -0.00320 97 3PX 0.00067 0.00805 0.00019 0.00000 -0.00002 98 3PY 0.01707 0.00137 0.00079 0.00000 -0.00363 99 3PZ 0.00000 0.00000 0.00000 0.03416 0.00000 100 4XX -0.00061 -0.00001 -0.00016 0.00000 0.00004 101 4YY 0.00116 0.00005 -0.00002 0.00000 0.00003 102 4ZZ 0.00015 -0.00001 0.00027 0.00000 0.00000 103 4XY -0.00002 0.00005 0.00000 0.00000 -0.00001 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00018 0.00000 106 12 N 1S 0.00000 0.00001 0.00001 0.00000 0.00000 107 2S -0.00001 -0.00023 -0.00013 0.00000 0.00000 108 2PX -0.00018 -0.00072 0.00009 0.00000 0.00000 109 2PY -0.00010 0.00009 -0.00031 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 111 3S -0.00159 -0.00034 -0.00019 0.00000 -0.00001 112 3PX -0.00089 -0.00071 -0.00053 0.00000 0.00007 113 3PY -0.00049 -0.00053 -0.00013 0.00000 -0.00012 114 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 115 4XX 0.00001 0.00009 -0.00003 0.00000 0.00000 116 4YY 0.00003 -0.00004 0.00004 0.00000 0.00000 117 4ZZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 118 4XY -0.00002 0.00002 0.00002 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 41 42 43 44 45 41 4YY 0.00365 42 4ZZ -0.00011 0.00100 43 4XY 0.00000 0.00000 0.00327 44 4XZ 0.00000 0.00000 0.00000 0.00103 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00001 0.00012 0.00000 0.00000 48 2PX 0.00003 0.00001 0.00007 0.00000 0.00000 49 2PY 0.00024 0.00000 0.00036 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00010 51 3S -0.00014 0.00003 0.00014 0.00000 0.00000 52 3PX -0.00037 0.00006 -0.00003 0.00000 0.00000 53 3PY 0.00055 -0.00013 0.00003 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00028 55 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00005 0.00000 0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00004 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 61 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00001 0.00003 0.00000 0.00000 63 2PX -0.00006 0.00001 0.00011 0.00000 0.00000 64 2PY 0.00000 0.00000 -0.00006 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00009 -0.00001 66 3S -0.00006 0.00003 0.00004 0.00000 0.00000 67 3PX -0.00023 -0.00009 0.00000 0.00000 0.00000 68 3PY 0.00002 0.00002 -0.00021 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00026 -0.00002 70 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00004 0.00000 -0.00019 0.00000 0.00000 77 2S -0.00081 -0.00029 0.00219 0.00000 0.00000 78 2PX -0.00119 -0.00062 0.00502 0.00000 0.00000 79 2PY 0.00033 -0.00009 0.00032 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00361 0.00067 81 3S -0.00225 -0.00143 0.00174 0.00000 0.00000 82 3PX -0.00134 -0.00173 0.00101 0.00000 0.00000 83 3PY -0.00050 -0.00027 0.00059 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00424 0.00089 85 4XX -0.00006 -0.00001 -0.00017 0.00000 0.00000 86 4YY 0.00005 0.00001 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00001 -0.00005 0.00000 0.00000 88 4XY -0.00002 -0.00001 -0.00004 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 90 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 91 11 N 1S -0.00059 0.00000 0.00000 0.00000 0.00000 92 2S 0.00801 -0.00029 0.00003 0.00000 0.00000 93 2PX 0.00042 0.00000 0.00356 0.00000 0.00000 94 2PY 0.00929 -0.00071 0.00036 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00005 0.00424 96 3S 0.01041 -0.00143 0.00009 0.00000 0.00000 97 3PX 0.00027 -0.00001 0.00263 0.00000 0.00000 98 3PY 0.00494 -0.00199 0.00010 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00008 0.00505 100 4XX -0.00017 0.00001 0.00000 0.00000 0.00000 101 4YY -0.00006 -0.00003 -0.00002 0.00000 0.00000 102 4ZZ -0.00011 0.00001 -0.00001 0.00000 0.00000 103 4XY -0.00003 0.00000 -0.00033 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00001 0.00002 0.00001 0.00000 0.00000 112 3PX -0.00009 0.00001 -0.00004 0.00000 0.00000 113 3PY 0.00005 0.00001 0.00002 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 8 B 1S 2.04689 47 2S -0.00228 0.20677 48 2PX 0.00000 0.00000 0.29972 49 2PY 0.00000 0.00000 0.00000 0.32113 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 51 3S -0.01752 0.09220 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.03706 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.02566 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.03779 55 4XX -0.00187 0.00394 0.00000 0.00000 0.00000 56 4YY -0.00188 0.00189 0.00000 0.00000 0.00000 57 4ZZ -0.00121 -0.00919 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 9 B 1S 0.00000 0.00000 0.00001 0.00001 0.00000 62 2S 0.00000 -0.00037 -0.00078 -0.00060 0.00000 63 2PX 0.00000 -0.00019 -0.00024 0.00008 0.00000 64 2PY 0.00001 -0.00119 -0.00220 -0.00126 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 66 3S 0.00001 0.00026 -0.00121 -0.00210 0.00000 67 3PX 0.00004 0.00208 0.00138 0.00205 0.00000 68 3PY 0.00012 -0.00057 -0.00371 -0.00160 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 70 4XX 0.00000 0.00005 0.00008 0.00007 0.00000 71 4YY 0.00000 -0.00005 -0.00008 0.00004 0.00000 72 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 73 4XY 0.00000 0.00013 0.00027 0.00032 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00009 76 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 0.00000 -0.00003 0.00000 78 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 79 2PY 0.00000 -0.00002 0.00000 -0.00008 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 81 3S 0.00001 -0.00086 -0.00002 -0.00156 0.00000 82 3PX 0.00000 -0.00001 -0.00049 -0.00007 0.00000 83 3PY 0.00001 -0.00082 -0.00007 -0.00080 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 -0.00057 -0.00181 -0.00116 0.00000 92 2S -0.00025 0.00832 0.02343 0.01509 0.00000 93 2PX -0.00099 0.01902 0.02471 0.02734 0.00000 94 2PY -0.00061 0.01227 0.02992 0.00487 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01535 96 3S -0.00284 0.01759 0.02705 0.02279 0.00000 97 3PX -0.00516 0.02689 0.00599 0.01695 0.00000 98 3PY -0.00237 0.01532 0.01685 -0.00354 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.03550 100 4XX 0.00001 -0.00002 -0.00141 0.00099 0.00000 101 4YY -0.00001 0.00012 0.00058 -0.00074 0.00000 102 4ZZ 0.00000 -0.00020 -0.00021 -0.00021 0.00000 103 4XY -0.00010 0.00082 0.00069 0.00005 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00034 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00015 106 12 N 1S 0.00000 -0.00057 -0.00240 -0.00057 0.00000 107 2S -0.00025 0.00832 0.03116 0.00736 0.00000 108 2PX -0.00131 0.02530 0.05163 0.01714 0.00000 109 2PY -0.00029 0.00599 0.01918 -0.00112 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 111 3S -0.00284 0.01760 0.03774 0.01211 0.00000 112 3PX -0.00655 0.03511 0.01963 0.01093 0.00000 113 3PY -0.00098 0.00711 0.01086 -0.00517 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03551 115 4XX -0.00003 0.00054 -0.00127 0.00097 0.00000 116 4YY 0.00000 -0.00022 -0.00039 -0.00022 0.00000 117 4ZZ 0.00000 -0.00020 -0.00030 -0.00012 0.00000 118 4XY -0.00008 0.00061 0.00094 0.00014 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00042 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00006 51 52 53 54 55 51 3S 0.07623 52 3PX 0.00000 0.01941 53 3PY 0.00000 0.00000 0.02418 54 3PZ 0.00000 0.00000 0.00000 0.03348 55 4XX -0.00094 0.00000 0.00000 0.00000 0.00284 56 4YY 0.00349 0.00000 0.00000 0.00000 -0.00066 57 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00020 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 9 B 1S 0.00001 0.00007 0.00008 0.00000 0.00000 62 2S 0.00026 -0.00102 0.00253 0.00000 -0.00007 63 2PX -0.00112 -0.00018 0.00012 0.00000 -0.00001 64 2PY -0.00219 -0.00563 0.00381 0.00000 -0.00021 65 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 66 3S 0.00338 -0.00016 0.00044 0.00000 -0.00029 67 3PX 0.00035 0.00001 -0.00145 0.00000 0.00022 68 3PY -0.00007 -0.00359 0.00035 0.00000 -0.00036 69 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 70 4XX 0.00019 0.00026 -0.00044 0.00000 0.00000 71 4YY -0.00026 -0.00047 0.00047 0.00000 0.00000 72 4ZZ 0.00003 0.00006 -0.00013 0.00000 0.00000 73 4XY 0.00014 0.00002 0.00011 0.00000 0.00001 74 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00026 0.00000 76 10 N 1S 0.00000 0.00000 0.00002 0.00000 0.00000 77 2S -0.00001 0.00000 -0.00036 0.00000 0.00000 78 2PX 0.00000 0.00024 0.00000 0.00000 0.00000 79 2PY -0.00028 0.00000 -0.00111 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 81 3S -0.00159 -0.00001 -0.00052 0.00000 -0.00001 82 3PX -0.00002 0.00004 -0.00003 0.00000 0.00000 83 3PY -0.00136 -0.00003 -0.00188 0.00000 -0.00001 84 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 85 4XX 0.00004 0.00000 -0.00004 0.00000 0.00000 86 4YY -0.00003 0.00000 0.00016 0.00000 0.00000 87 4ZZ 0.00000 0.00000 -0.00004 0.00000 0.00000 88 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 91 11 N 1S 0.00020 0.00015 0.00009 0.00000 -0.00012 92 2S -0.00369 -0.00185 -0.00059 0.00000 0.00177 93 2PX 0.00812 0.00002 0.00120 0.00000 -0.00064 94 2PY 0.00282 0.00778 0.00242 0.00000 0.00424 95 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 96 3S -0.00959 -0.00432 -0.00133 0.00000 0.00348 97 3PX 0.01407 -0.00189 0.00011 0.00000 -0.00043 98 3PY 0.00367 0.00670 0.00549 0.00000 0.00345 99 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 100 4XX -0.00030 -0.00011 -0.00011 0.00000 0.00013 101 4YY 0.00064 0.00021 -0.00009 0.00000 -0.00026 102 4ZZ 0.00015 0.00010 0.00016 0.00000 -0.00006 103 4XY 0.00020 0.00000 0.00002 0.00000 -0.00004 104 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000 106 12 N 1S 0.00020 0.00020 0.00004 0.00000 -0.00031 107 2S -0.00369 -0.00226 -0.00017 0.00000 0.00439 108 2PX 0.01001 0.00228 -0.00091 0.00000 0.00263 109 2PY 0.00093 0.00429 0.00575 0.00000 0.00380 110 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 111 3S -0.00959 -0.00527 -0.00038 0.00000 0.00686 112 3PX 0.01695 -0.00041 -0.00177 0.00000 0.00176 113 3PY 0.00080 0.00344 0.00916 0.00000 0.00259 114 3PZ 0.00000 0.00000 0.00000 0.03418 0.00000 115 4XX 0.00015 -0.00007 -0.00012 0.00000 0.00008 116 4YY 0.00020 0.00007 -0.00004 0.00000 -0.00019 117 4ZZ 0.00015 0.00017 0.00009 0.00000 -0.00010 118 4XY 0.00018 0.00001 0.00005 0.00000 -0.00007 119 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 56 57 58 59 60 56 4YY 0.00286 57 4ZZ 0.00006 0.00100 58 4XY 0.00000 0.00000 0.00434 59 4XZ 0.00000 0.00000 0.00000 0.00170 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 61 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00014 0.00001 0.00007 0.00000 0.00000 63 2PX 0.00010 0.00000 0.00010 0.00000 0.00000 64 2PY 0.00042 0.00001 0.00030 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00006 0.00002 66 3S 0.00033 0.00003 0.00004 0.00000 0.00000 67 3PX -0.00033 -0.00011 0.00010 0.00000 0.00000 68 3PY 0.00035 0.00004 -0.00004 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00019 0.00005 70 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00002 0.00000 0.00003 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00005 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 76 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00002 0.00000 0.00000 0.00000 82 3PX -0.00001 0.00000 -0.00005 0.00000 0.00000 83 3PY -0.00005 0.00002 -0.00001 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.00003 0.00000 -0.00044 0.00000 0.00000 92 2S 0.00057 -0.00029 0.00507 0.00000 0.00000 93 2PX 0.00223 -0.00044 0.00566 0.00000 0.00000 94 2PY -0.00074 -0.00028 0.00140 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00276 0.00153 96 3S 0.00037 -0.00143 0.00346 0.00000 0.00000 97 3PX 0.00206 -0.00122 0.00073 0.00000 0.00000 98 3PY -0.00141 -0.00077 -0.00012 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00342 0.00171 100 4XX -0.00026 -0.00001 -0.00025 0.00000 0.00000 101 4YY 0.00006 0.00001 -0.00001 0.00000 0.00000 102 4ZZ 0.00001 0.00001 -0.00006 0.00000 0.00000 103 4XY 0.00003 -0.00002 0.00006 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00004 105 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 106 12 N 1S 0.00002 0.00000 -0.00029 0.00000 0.00000 107 2S -0.00041 -0.00029 0.00342 0.00000 0.00000 108 2PX -0.00055 -0.00058 0.00591 0.00000 0.00000 109 2PY 0.00030 -0.00014 0.00006 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00359 0.00070 111 3S -0.00175 -0.00143 0.00219 0.00000 0.00000 112 3PX -0.00079 -0.00162 0.00105 0.00000 0.00000 113 3PY -0.00075 -0.00037 0.00043 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00439 0.00074 115 4XX -0.00007 -0.00002 -0.00029 0.00000 0.00000 116 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 117 4ZZ 0.00001 0.00001 -0.00002 0.00000 0.00000 118 4XY -0.00002 -0.00001 -0.00002 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00003 120 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 61 62 63 64 65 61 9 B 1S 2.04689 62 2S -0.00228 0.20677 63 2PX 0.00000 0.00000 0.31790 64 2PY 0.00000 0.00000 0.00000 0.30297 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 66 3S -0.01752 0.09221 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.02740 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.03534 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03779 70 4XX -0.00188 0.00220 0.00000 0.00000 0.00000 71 4YY -0.00187 0.00363 0.00000 0.00000 0.00000 72 4ZZ -0.00121 -0.00919 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 -0.00057 -0.00204 -0.00093 0.00000 77 2S -0.00025 0.00832 0.02645 0.01208 0.00000 78 2PX -0.00108 0.02149 0.03146 0.02777 0.00000 79 2PY -0.00052 0.00980 0.02527 0.00234 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 81 3S -0.00284 0.01759 0.03737 0.01247 0.00000 82 3PX -0.00461 0.02780 0.00939 0.01533 0.00000 83 3PY -0.00292 0.01441 0.01542 -0.00390 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03551 85 4XX -0.00006 0.00079 -0.00117 0.00138 0.00000 86 4YY 0.00003 -0.00048 -0.00008 -0.00066 0.00000 87 4ZZ 0.00000 -0.00020 -0.00034 -0.00008 0.00000 88 4XY -0.00007 0.00062 0.00074 -0.00004 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00030 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00019 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 -0.00003 -0.00001 0.00000 93 2PX 0.00000 -0.00002 -0.00004 -0.00003 0.00000 94 2PY 0.00000 0.00000 -0.00003 0.00001 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 96 3S 0.00001 -0.00086 -0.00132 -0.00025 0.00000 97 3PX 0.00001 -0.00070 -0.00010 -0.00072 0.00000 98 3PY 0.00000 -0.00013 -0.00072 0.00012 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 100 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 -0.00057 -0.00007 -0.00290 0.00000 107 2S -0.00025 0.00832 0.00088 0.03765 0.00000 108 2PX -0.00003 0.00072 0.00117 0.00276 0.00000 109 2PY -0.00157 0.03057 0.00204 0.08087 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 111 3S -0.00284 0.01759 0.00205 0.04779 0.00000 112 3PX -0.00001 0.00063 -0.00203 0.00153 0.00000 113 3PY -0.00752 0.04158 0.00155 0.03519 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03550 115 4XX 0.00000 -0.00045 0.00000 -0.00113 0.00000 116 4YY -0.00009 0.00125 0.00015 -0.00032 0.00000 117 4ZZ 0.00000 -0.00020 -0.00002 -0.00040 0.00000 118 4XY -0.00002 0.00013 0.00125 0.00022 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 66 67 68 69 70 66 3S 0.07624 67 3PX 0.00000 0.02346 68 3PY 0.00000 0.00000 0.02013 69 3PZ 0.00000 0.00000 0.00000 0.03348 70 4XX 0.00282 0.00000 0.00000 0.00000 0.00331 71 4YY -0.00027 0.00000 0.00000 0.00000 -0.00081 72 4ZZ -0.00308 0.00000 0.00000 0.00000 0.00002 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00020 0.00016 0.00008 0.00000 -0.00024 77 2S -0.00369 -0.00132 -0.00112 0.00000 0.00344 78 2PX 0.00610 -0.00015 0.00919 0.00000 -0.00054 79 2PY 0.00485 0.00282 -0.00044 0.00000 0.00551 80 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 81 3S -0.00959 -0.00303 -0.00263 0.00000 0.00455 82 3PX 0.00901 0.00108 0.00847 0.00000 -0.00069 83 3PY 0.00874 0.00209 -0.00122 0.00000 0.00398 84 3PZ 0.00000 0.00000 0.00000 0.03418 0.00000 85 4XX 0.00113 -0.00011 0.00029 0.00000 0.00014 86 4YY -0.00070 -0.00013 -0.00011 0.00000 -0.00042 87 4ZZ 0.00015 0.00023 0.00003 0.00000 -0.00002 88 4XY 0.00010 0.00000 -0.00002 0.00000 -0.00002 89 4XZ 0.00000 0.00000 0.00000 0.00011 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00007 0.00000 91 11 N 1S 0.00000 0.00002 0.00000 0.00000 0.00000 92 2S -0.00001 -0.00030 -0.00006 0.00000 0.00000 93 2PX -0.00024 -0.00095 0.00005 0.00000 0.00000 94 2PY -0.00005 0.00005 -0.00001 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 96 3S -0.00159 -0.00045 -0.00009 0.00000 -0.00001 97 3PX -0.00116 -0.00131 -0.00031 0.00000 0.00003 98 3PY -0.00022 -0.00031 0.00003 0.00000 -0.00009 99 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 100 4XX -0.00001 0.00013 -0.00002 0.00000 0.00000 101 4YY 0.00003 -0.00004 0.00002 0.00000 0.00000 102 4ZZ 0.00000 -0.00003 -0.00001 0.00000 0.00000 103 4XY -0.00001 0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00020 0.00000 0.00023 0.00000 0.00001 107 2S -0.00369 0.00005 -0.00248 0.00000 -0.00060 108 2PX -0.00016 0.00805 0.00048 0.00000 0.00015 109 2PY 0.01111 -0.00136 0.00425 0.00000 -0.00148 110 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 111 3S -0.00959 0.00012 -0.00577 0.00000 -0.00307 112 3PX -0.00051 0.01062 0.00027 0.00000 -0.00008 113 3PY 0.01826 -0.00157 0.00110 0.00000 -0.00348 114 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 115 4XX -0.00032 0.00000 -0.00009 0.00000 0.00003 116 4YY 0.00080 -0.00006 -0.00002 0.00000 0.00004 117 4ZZ 0.00015 0.00002 0.00024 0.00000 0.00001 118 4XY 0.00005 0.00007 0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00018 0.00000 71 72 73 74 75 71 4YY 0.00330 72 4ZZ -0.00016 0.00100 73 4XY 0.00000 0.00000 0.00373 74 4XZ 0.00000 0.00000 0.00000 0.00083 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00154 76 10 N 1S 0.00003 0.00000 -0.00038 0.00000 0.00000 77 2S -0.00041 -0.00030 0.00437 0.00000 0.00000 78 2PX 0.00087 -0.00049 0.00590 0.00000 0.00000 79 2PY -0.00040 -0.00023 0.00082 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00279 0.00149 81 3S -0.00045 -0.00143 0.00320 0.00000 0.00000 82 3PX 0.00135 -0.00136 0.00087 0.00000 0.00000 83 3PY -0.00103 -0.00064 -0.00020 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00323 0.00190 85 4XX -0.00019 0.00000 -0.00014 0.00000 0.00000 86 4YY 0.00007 0.00000 -0.00003 0.00000 0.00000 87 4ZZ -0.00002 0.00001 -0.00007 0.00000 0.00000 88 4XY 0.00001 -0.00002 0.00003 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 90 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 91 11 N 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 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00001 0.00002 0.00000 0.00000 0.00000 97 3PX -0.00004 0.00002 -0.00005 0.00000 0.00000 98 3PY 0.00002 0.00000 0.00001 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.00055 0.00000 -0.00005 0.00000 0.00000 107 2S 0.00743 -0.00030 0.00057 0.00000 0.00000 108 2PX 0.00045 -0.00002 0.00316 0.00000 0.00000 109 2PY 0.00884 -0.00070 0.00102 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00006 0.00423 111 3S 0.01009 -0.00143 0.00029 0.00000 0.00000 112 3PX 0.00026 -0.00004 0.00250 0.00000 0.00000 113 3PY 0.00490 -0.00195 0.00018 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00003 0.00510 115 4XX -0.00013 0.00001 0.00000 0.00000 0.00000 116 4YY -0.00009 -0.00003 -0.00005 0.00000 0.00000 117 4ZZ -0.00012 0.00001 0.00000 0.00000 0.00000 118 4XY 0.00001 0.00000 -0.00035 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00003 76 77 78 79 80 76 10 N 1S 2.06025 77 2S -0.02568 0.38289 78 2PX 0.00000 0.00000 0.55303 79 2PY 0.00000 0.00000 0.00000 0.49124 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 81 3S -0.03115 0.30357 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.11807 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.11149 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 85 4XX -0.00077 -0.00294 0.00000 0.00000 0.00000 86 4YY -0.00072 -0.00344 0.00000 0.00000 0.00000 87 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 93 2PX 0.00000 -0.00001 -0.00002 -0.00002 0.00000 94 2PY 0.00000 -0.00002 -0.00002 -0.00005 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 96 3S 0.00001 -0.00031 0.00022 -0.00147 0.00000 97 3PX 0.00003 -0.00046 -0.00040 -0.00049 0.00000 98 3PY 0.00003 -0.00065 0.00088 -0.00159 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00002 0.00001 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 0.00000 -0.00003 0.00000 108 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 109 2PY 0.00000 -0.00003 -0.00001 -0.00008 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 111 3S 0.00001 -0.00031 0.00031 -0.00155 0.00000 112 3PX 0.00001 -0.00023 -0.00004 -0.00029 0.00000 113 3PY 0.00004 -0.00087 0.00076 -0.00203 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00001 0.00001 0.00002 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00001 0.00001 0.00001 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.41250 82 3PX 0.00000 0.09704 83 3PY 0.00000 0.00000 0.09543 84 3PZ 0.00000 0.00000 0.00000 0.32853 85 4XX -0.00362 0.00000 0.00000 0.00000 0.00073 86 4YY -0.00303 0.00000 0.00000 0.00000 -0.00010 87 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00012 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00001 0.00001 0.00004 0.00000 0.00000 92 2S -0.00031 -0.00032 -0.00079 0.00000 0.00000 93 2PX -0.00110 -0.00069 -0.00070 0.00000 0.00000 94 2PY -0.00014 0.00067 -0.00089 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 96 3S -0.00109 0.00098 -0.00493 0.00000 -0.00002 97 3PX -0.00376 -0.00104 -0.00162 0.00000 0.00005 98 3PY -0.00019 0.00346 -0.00287 0.00000 -0.00010 99 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 100 4XX 0.00004 0.00003 0.00006 0.00000 0.00000 101 4YY 0.00007 0.00002 0.00012 0.00000 0.00000 102 4ZZ -0.00001 -0.00003 -0.00001 0.00000 0.00000 103 4XY 0.00015 0.00013 0.00007 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00012 0.00000 106 12 N 1S 0.00001 0.00000 0.00005 0.00000 0.00000 107 2S -0.00031 -0.00012 -0.00098 0.00000 0.00000 108 2PX -0.00071 -0.00007 -0.00065 0.00000 0.00000 109 2PY -0.00054 0.00040 -0.00128 0.00000 -0.00001 110 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 111 3S -0.00109 0.00119 -0.00515 0.00000 -0.00005 112 3PX -0.00245 0.00054 -0.00140 0.00000 0.00003 113 3PY -0.00151 0.00249 -0.00369 0.00000 -0.00014 114 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 115 4XX -0.00002 -0.00001 0.00001 0.00000 0.00000 116 4YY 0.00018 0.00007 0.00025 0.00000 0.00000 117 4ZZ -0.00001 -0.00002 -0.00002 0.00000 0.00000 118 4XY 0.00010 0.00001 0.00009 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 86 87 88 89 90 86 4YY 0.00090 87 4ZZ 0.00003 0.00060 88 4XY 0.00000 0.00000 0.00028 89 4XZ 0.00000 0.00000 0.00000 0.00011 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00001 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00002 0.00000 0.00003 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00015 -0.00001 0.00013 0.00000 0.00000 97 3PX 0.00004 0.00001 0.00001 0.00000 0.00000 98 3PY 0.00023 -0.00004 0.00019 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00008 0.00003 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00004 0.00000 0.00002 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00025 -0.00001 0.00006 0.00000 0.00000 112 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 113 3PY 0.00044 -0.00004 0.00010 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00005 0.00006 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 11 N 1S 2.06025 92 2S -0.02568 0.38288 93 2PX 0.00000 0.00000 0.50060 94 2PY 0.00000 0.00000 0.00000 0.54368 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.57228 96 3S -0.03115 0.30358 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.11248 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.11708 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 100 4XX -0.00073 -0.00336 0.00000 0.00000 0.00000 101 4YY -0.00076 -0.00302 0.00000 0.00000 0.00000 102 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 108 2PX 0.00000 -0.00003 -0.00011 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 111 3S 0.00001 -0.00031 -0.00138 0.00014 0.00000 112 3PX 0.00005 -0.00107 -0.00209 0.00024 0.00000 113 3PY 0.00000 -0.00003 -0.00008 0.00032 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 115 4XX 0.00000 0.00001 0.00005 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 0.41253 97 3PX 0.00000 0.09566 98 3PY 0.00000 0.00000 0.09681 99 3PZ 0.00000 0.00000 0.00000 0.32853 100 4XX -0.00311 0.00000 0.00000 0.00000 0.00068 101 4YY -0.00353 0.00000 0.00000 0.00000 -0.00004 102 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00001 0.00005 0.00000 0.00000 0.00000 107 2S -0.00031 -0.00111 0.00000 0.00000 0.00001 108 2PX -0.00107 -0.00182 0.00008 0.00000 0.00005 109 2PY -0.00017 -0.00023 0.00036 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 111 3S -0.00109 -0.00445 0.00050 0.00000 0.00031 112 3PX -0.00335 -0.00411 0.00064 0.00000 0.00057 113 3PY -0.00060 -0.00054 0.00195 0.00000 -0.00002 114 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 115 4XX 0.00029 0.00049 0.00003 0.00000 0.00000 116 4YY -0.00005 -0.00007 -0.00001 0.00000 0.00000 117 4ZZ -0.00001 -0.00003 0.00000 0.00000 0.00000 118 4XY 0.00002 0.00002 -0.00004 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 101 102 103 104 105 101 4YY 0.00056 102 4ZZ 0.00011 0.00060 103 4XY 0.00000 0.00000 0.00053 104 4XZ 0.00000 0.00000 0.00000 0.00006 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00006 -0.00001 0.00000 0.00000 0.00000 112 3PX -0.00011 -0.00004 0.00000 0.00000 0.00000 113 3PY 0.00001 0.00000 -0.00002 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00010 0.00001 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 N 1S 2.06025 107 2S -0.02568 0.38289 108 2PX 0.00000 0.00000 0.51278 109 2PY 0.00000 0.00000 0.00000 0.53151 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 111 3S -0.03114 0.30356 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.11378 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11577 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 115 4XX -0.00074 -0.00327 0.00000 0.00000 0.00000 116 4YY -0.00075 -0.00312 0.00000 0.00000 0.00000 117 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.41245 112 3PX 0.00000 0.09598 113 3PY 0.00000 0.00000 0.09647 114 3PZ 0.00000 0.00000 0.00000 0.32853 115 4XX -0.00323 0.00000 0.00000 0.00000 0.00050 116 4YY -0.00342 0.00000 0.00000 0.00000 0.00001 117 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00006 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00045 117 4ZZ 0.00009 0.00060 118 4XY 0.00000 0.00000 0.00073 119 4XZ 0.00000 0.00000 0.00000 0.00007 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00009 Gross orbital populations: 1 1 1 H 1S 0.52875 2 2S 0.55190 3 3PX 0.00437 4 3PY 0.00118 5 3PZ 0.00052 6 2 H 1S 0.52087 7 2S 0.20147 8 3PX 0.01136 9 3PY 0.00892 10 3PZ 0.00700 11 3 H 1S 0.52875 12 2S 0.55191 13 3PX 0.00048 14 3PY 0.00507 15 3PZ 0.00052 16 4 H 1S 0.52087 17 2S 0.20147 18 3PX 0.01295 19 3PY 0.00732 20 3PZ 0.00700 21 5 H 1S 0.52875 22 2S 0.55188 23 3PX 0.00347 24 3PY 0.00208 25 3PZ 0.00052 26 6 H 1S 0.52087 27 2S 0.20147 28 3PX 0.00610 29 3PY 0.01418 30 3PZ 0.00700 31 7 B 1S 1.99177 32 2S 0.54679 33 2PX 0.62970 34 2PY 0.61606 35 2PZ 0.25163 36 3S 0.24544 37 3PX 0.09090 38 3PY 0.06735 39 3PZ 0.16725 40 4XX 0.02700 41 4YY 0.02895 42 4ZZ -0.02133 43 4XY 0.02906 44 4XZ 0.00930 45 4YZ 0.01250 46 8 B 1S 1.99177 47 2S 0.54677 48 2PX 0.60031 49 2PY 0.64546 50 2PZ 0.25163 51 3S 0.24547 52 3PX 0.04031 53 3PY 0.11805 54 3PZ 0.16729 55 4XX 0.02930 56 4YY 0.02286 57 4ZZ -0.02133 58 4XY 0.03285 59 4XZ 0.01618 60 4YZ 0.00563 61 9 B 1S 1.99177 62 2S 0.54677 63 2PX 0.63864 64 2PY 0.60715 65 2PZ 0.25164 66 3S 0.24549 67 3PX 0.10629 68 3PY 0.05210 69 3PZ 0.16728 70 4XX 0.02491 71 4YY 0.02939 72 4ZZ -0.02133 73 4XY 0.03071 74 4XZ 0.00723 75 4YZ 0.01458 76 10 N 1S 1.99164 77 2S 0.77181 78 2PX 0.88642 79 2PY 0.80777 80 2PZ 0.86380 81 3S 0.79868 82 3PX 0.33549 83 3PY 0.34994 84 3PZ 0.68628 85 4XX -0.00308 86 4YY -0.00384 87 4ZZ -0.01870 88 4XY 0.00328 89 4XZ 0.00112 90 4YZ 0.00056 91 11 N 1S 1.99164 92 2S 0.77180 93 2PX 0.81968 94 2PY 0.87452 95 2PZ 0.86381 96 3S 0.79871 97 3PX 0.34773 98 3PY 0.33769 99 3PZ 0.68627 100 4XX -0.00496 101 4YY -0.00444 102 4ZZ -0.01870 103 4XY 0.00576 104 4XZ 0.00065 105 4YZ 0.00104 106 12 N 1S 1.99164 107 2S 0.77181 108 2PX 0.83518 109 2PY 0.85902 110 2PZ 0.86380 111 3S 0.79864 112 3PX 0.34488 113 3PY 0.34051 114 3PZ 0.68628 115 4XX -0.00577 116 4YY -0.00554 117 4ZZ -0.01870 118 4XY 0.00766 119 4XZ 0.00076 120 4YZ 0.00093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779559 -0.003444 -0.000098 0.000008 -0.000098 -0.003446 2 H -0.003444 0.455281 -0.003445 -0.000107 0.000008 -0.000108 3 H -0.000098 -0.003445 0.779602 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455285 -0.003441 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003441 0.779583 -0.003444 6 H -0.003446 -0.000108 0.000008 -0.000107 -0.003444 0.455287 7 B 0.002907 0.000833 0.002907 -0.030033 0.383111 -0.030033 8 B 0.002906 -0.030038 0.383126 -0.030044 0.002907 0.000834 9 B 0.383128 -0.030043 0.002908 0.000833 0.002908 -0.030043 10 N -0.037317 0.002242 -0.000062 0.002241 -0.037330 0.356183 11 N -0.000062 0.002241 -0.037335 0.356187 -0.037334 0.002242 12 N -0.037319 0.356191 -0.037330 0.002240 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.002907 0.002906 0.383128 -0.037317 -0.000062 -0.037319 2 H 0.000833 -0.030038 -0.030043 0.002242 0.002241 0.356191 3 H 0.002907 0.383126 0.002908 -0.000062 -0.037335 -0.037330 4 H -0.030033 -0.030044 0.000833 0.002241 0.356187 0.002240 5 H 0.383111 0.002907 0.002908 -0.037330 -0.037334 -0.000062 6 H -0.030033 0.000834 -0.030043 0.356183 0.002242 0.002242 7 B 3.477536 -0.009063 -0.009059 0.460171 0.460142 -0.017042 8 B -0.009063 3.477632 -0.009048 -0.017054 0.460174 0.460202 9 B -0.009059 -0.009048 3.477690 0.460213 -0.017055 0.460180 10 N 0.460171 -0.017054 0.460213 6.335124 -0.026604 -0.026638 11 N 0.460142 0.460174 -0.017055 -0.026604 6.335191 -0.026597 12 N -0.017042 0.460202 0.460180 -0.026638 -0.026597 6.335033 Mulliken charges: 1 1 H -0.086723 2 H 0.250390 3 H -0.086738 4 H 0.250383 5 H -0.086710 6 H 0.250386 7 B 0.307621 8 B 0.307465 9 B 0.307387 10 N -0.471171 11 N -0.471190 12 N -0.471100 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220910 8 B 0.220727 9 B 0.220664 10 N -0.220785 11 N -0.220806 12 N -0.220711 APT charges: 1 1 H -0.206370 2 H 0.188887 3 H -0.206397 4 H 0.188864 5 H -0.206415 6 H 0.188896 7 B 0.837864 8 B 0.837976 9 B 0.838093 10 N -0.820513 11 N -0.820417 12 N -0.820470 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631450 8 B 0.631579 9 B 0.631723 10 N -0.631617 11 N -0.631552 12 N -0.631583 Electronic spatial extent (au): = 476.2605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0001 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2426 YY= -33.2443 ZZ= -36.8213 XY= 0.0003 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1935 YY= 1.1917 ZZ= -2.3852 XY= 0.0003 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7403 YYY= 13.5876 ZZZ= 0.0000 XYY= -4.7393 XXY= -13.5891 XXZ= 0.0006 XZZ= 0.0003 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8844 YYYY= -303.8599 ZZZZ= -36.6048 XXXY= 0.0003 XXXZ= 0.0005 YYYX= 0.0012 YYYZ= 0.0013 ZZZX= 0.0001 ZZZY= 0.0002 XXYY= -101.2880 XXZZ= -61.7579 YYZZ= -61.7520 XXYZ= -0.0005 YYXZ= -0.0002 ZZXY= 0.0002 N-N= 1.977435855859D+02 E-N=-9.594896068931D+02 KE= 2.403797619065D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315464 21.954830 2 O -14.315463 21.954806 3 O -14.315457 21.954789 4 O -6.746801 10.796182 5 O -6.746791 10.795264 6 O -6.746785 10.795055 7 O -0.888516 1.825003 8 O -0.835129 1.979206 9 O -0.835117 1.979206 10 O -0.551323 1.276473 11 O -0.524553 1.473082 12 O -0.524537 1.473049 13 O -0.434015 1.481243 14 O -0.433987 1.481345 15 O -0.431975 1.596571 16 O -0.386487 0.902871 17 O -0.361291 1.143154 18 O -0.319956 1.188423 19 O -0.319934 1.188463 20 O -0.275912 1.475423 21 O -0.275901 1.475444 22 V 0.024217 1.052949 23 V 0.024224 1.052964 24 V 0.089528 1.039848 25 V 0.118244 1.085590 26 V 0.118247 1.085596 27 V 0.124959 1.392410 28 V 0.169029 1.092000 29 V 0.196430 1.111810 30 V 0.196438 1.111731 31 V 0.242527 0.752738 32 V 0.271826 1.069759 33 V 0.271831 1.069803 34 V 0.287051 1.027210 35 V 0.345598 1.607734 36 V 0.345638 1.607991 37 V 0.421065 1.588725 38 V 0.454974 1.253604 39 V 0.454979 1.253672 40 V 0.479109 1.517037 41 V 0.479135 1.517001 42 V 0.500846 1.391436 43 V 0.553016 2.132957 44 V 0.553055 2.133144 45 V 0.636762 3.007619 46 V 0.670104 2.913799 47 V 0.763873 2.073240 48 V 0.763970 2.073167 49 V 0.790172 2.857773 50 V 0.790190 2.857756 51 V 0.838022 2.552565 52 V 0.838031 2.552478 53 V 0.874286 1.927152 54 V 0.880276 2.876451 55 V 0.884937 2.846293 56 V 0.889111 2.602078 57 V 0.889119 2.602071 58 V 1.020899 2.261569 59 V 1.072178 2.406957 60 V 1.072209 2.407118 61 V 1.093473 2.039156 62 V 1.110818 2.632602 63 V 1.129026 2.032552 64 V 1.209561 2.101102 65 V 1.209602 2.101135 66 V 1.247105 2.313042 67 V 1.247131 2.313174 68 V 1.308528 2.291370 69 V 1.308563 2.291388 70 V 1.310305 2.176778 71 V 1.421674 2.745348 72 V 1.421747 2.745403 73 V 1.498521 2.514556 74 V 1.662686 3.325411 75 V 1.744707 3.159482 76 V 1.744729 3.159544 77 V 1.802625 3.023617 78 V 1.802685 3.023637 79 V 1.847926 2.817940 80 V 1.847983 2.818007 81 V 1.913978 2.886412 82 V 1.932762 3.310339 83 V 1.932804 3.310422 84 V 1.989028 3.270355 85 V 2.148689 3.311174 86 V 2.148740 3.311219 87 V 2.299222 3.603850 88 V 2.325163 3.124090 89 V 2.330717 3.547969 90 V 2.330719 3.548016 91 V 2.347316 3.141246 92 V 2.347323 3.141233 93 V 2.356582 3.796424 94 V 2.376917 3.711626 95 V 2.376943 3.711639 96 V 2.441130 3.419811 97 V 2.472446 3.627352 98 V 2.496126 3.784088 99 V 2.496193 3.783934 100 V 2.598359 3.553893 101 V 2.598381 3.553932 102 V 2.711191 4.140362 103 V 2.711215 4.140368 104 V 2.735273 3.729321 105 V 2.900523 4.501444 106 V 2.900555 4.501381 107 V 2.901300 4.661165 108 V 3.113293 4.564018 109 V 3.148212 4.609168 110 V 3.148226 4.609154 111 V 3.152389 5.005767 112 V 3.442172 5.692411 113 V 3.442209 5.692559 114 V 3.565723 6.697154 115 V 3.629109 7.638165 116 V 3.629127 7.638163 117 V 4.020278 7.867669 118 V 4.166144 9.795184 119 V 4.166225 9.795160 120 V 4.312997 8.870433 Total kinetic energy from orbitals= 2.403797619065D+02 Exact polarizability: 62.448 0.001 62.444 0.000 0.000 27.641 Approx polarizability: 84.829 0.001 84.822 0.000 0.000 40.289 ******************************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: Borazine opt freq Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.07585 0.01000 2 H 1 S Ryd( 2S) 0.00025 0.73747 3 H 1 px Ryd( 2p) 0.00035 2.87297 4 H 1 py Ryd( 2p) 0.00007 2.48979 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 0.56573 0.16530 7 H 2 S Ryd( 2S) 0.00101 0.62898 8 H 2 px Ryd( 2p) 0.00047 2.88768 9 H 2 py Ryd( 2p) 0.00042 2.71575 10 H 2 pz Ryd( 2p) 0.00039 2.26811 11 H 3 S Val( 1S) 1.07586 0.01001 12 H 3 S Ryd( 2S) 0.00025 0.73748 13 H 3 px Ryd( 2p) 0.00001 2.40653 14 H 3 py Ryd( 2p) 0.00041 2.95623 15 H 3 pz Ryd( 2p) 0.00001 2.22600 16 H 4 S Val( 1S) 0.56574 0.16530 17 H 4 S Ryd( 2S) 0.00101 0.62896 18 H 4 px Ryd( 2p) 0.00050 2.99955 19 H 4 py Ryd( 2p) 0.00038 2.60391 20 H 4 pz Ryd( 2p) 0.00039 2.26812 21 H 5 S Val( 1S) 1.07585 0.00999 22 H 5 S Ryd( 2S) 0.00025 0.73748 23 H 5 px Ryd( 2p) 0.00027 2.76457 24 H 5 py Ryd( 2p) 0.00015 2.59815 25 H 5 pz Ryd( 2p) 0.00001 2.22598 26 H 6 S Val( 1S) 0.56574 0.16530 27 H 6 S Ryd( 2S) 0.00101 0.62900 28 H 6 px Ryd( 2p) 0.00035 2.51793 29 H 6 py Ryd( 2p) 0.00053 3.08555 30 H 6 pz Ryd( 2p) 0.00039 2.26811 31 B 7 S Cor( 1S) 1.99917 -6.65184 32 B 7 S Val( 2S) 0.62941 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77016 34 B 7 S Ryd( 4S) 0.00018 3.14039 35 B 7 px Val( 2p) 0.66103 0.19678 36 B 7 px Ryd( 3p) 0.00382 0.56101 37 B 7 py Val( 2p) 0.57805 0.19443 38 B 7 py Ryd( 3p) 0.00429 0.51010 39 B 7 pz Val( 2p) 0.37014 0.01427 40 B 7 pz Ryd( 3p) 0.00048 0.44324 41 B 7 dxy Ryd( 3d) 0.00141 2.23730 42 B 7 dxz Ryd( 3d) 0.00078 1.53323 43 B 7 dyz Ryd( 3d) 0.00096 1.55444 44 B 7 dx2y2 Ryd( 3d) 0.00186 2.04944 45 B 7 dz2 Ryd( 3d) 0.00050 1.90433 46 B 8 S Cor( 1S) 1.99917 -6.65183 47 B 8 S Val( 2S) 0.62938 0.07002 48 B 8 S Ryd( 3S) 0.00092 0.77017 49 B 8 S Ryd( 4S) 0.00018 3.14035 50 B 8 px Val( 2p) 0.48250 0.19172 51 B 8 px Ryd( 3p) 0.00484 0.45138 52 B 8 py Val( 2p) 0.75661 0.19950 53 B 8 py Ryd( 3p) 0.00327 0.61969 54 B 8 pz Val( 2p) 0.37017 0.01427 55 B 8 pz Ryd( 3p) 0.00048 0.44321 56 B 8 dxy Ryd( 3d) 0.00188 2.04084 57 B 8 dxz Ryd( 3d) 0.00117 1.57885 58 B 8 dyz Ryd( 3d) 0.00057 1.50883 59 B 8 dx2y2 Ryd( 3d) 0.00139 2.24598 60 B 8 dz2 Ryd( 3d) 0.00050 1.90432 61 B 9 S Cor( 1S) 1.99917 -6.65182 62 B 9 S Val( 2S) 0.62939 0.07003 63 B 9 S Ryd( 3S) 0.00092 0.77019 64 B 9 S Ryd( 4S) 0.00018 3.14025 65 B 9 px Val( 2p) 0.71510 0.19835 66 B 9 px Ryd( 3p) 0.00351 0.59415 67 B 9 py Val( 2p) 0.52402 0.19288 68 B 9 py Ryd( 3p) 0.00460 0.47686 69 B 9 pz Val( 2p) 0.37017 0.01427 70 B 9 pz Ryd( 3p) 0.00048 0.44325 71 B 9 dxy Ryd( 3d) 0.00161 2.15208 72 B 9 dxz Ryd( 3d) 0.00066 1.51949 73 B 9 dyz Ryd( 3d) 0.00108 1.56823 74 B 9 dx2y2 Ryd( 3d) 0.00166 2.13476 75 B 9 dz2 Ryd( 3d) 0.00050 1.90435 76 N 10 S Cor( 1S) 1.99943 -14.13064 77 N 10 S Val( 2S) 1.38326 -0.58957 78 N 10 S Ryd( 3S) 0.00034 1.59054 79 N 10 S Ryd( 4S) 0.00002 3.78964 80 N 10 px Val( 2p) 1.60028 -0.28093 81 N 10 px Ryd( 3p) 0.00096 1.15613 82 N 10 py Val( 2p) 1.48762 -0.22404 83 N 10 py Ryd( 3p) 0.00236 1.27938 84 N 10 pz Val( 2p) 1.62705 -0.22312 85 N 10 pz Ryd( 3p) 0.00005 0.82007 86 N 10 dxy Ryd( 3d) 0.00016 2.55092 87 N 10 dxz Ryd( 3d) 0.00004 1.98282 88 N 10 dyz Ryd( 3d) 0.00007 1.94445 89 N 10 dx2y2 Ryd( 3d) 0.00038 2.72218 90 N 10 dz2 Ryd( 3d) 0.00040 2.36135 91 N 11 S Cor( 1S) 1.99943 -14.13063 92 N 11 S Val( 2S) 1.38325 -0.58957 93 N 11 S Ryd( 3S) 0.00034 1.59031 94 N 11 S Ryd( 4S) 0.00002 3.78989 95 N 11 px Val( 2p) 1.50469 -0.23267 96 N 11 px Ryd( 3p) 0.00215 1.26070 97 N 11 py Val( 2p) 1.58322 -0.27231 98 N 11 py Ryd( 3p) 0.00117 1.17477 99 N 11 pz Val( 2p) 1.62704 -0.22312 100 N 11 pz Ryd( 3p) 0.00006 0.82006 101 N 11 dxy Ryd( 3d) 0.00028 2.64383 102 N 11 dxz Ryd( 3d) 0.00007 1.95029 103 N 11 dyz Ryd( 3d) 0.00005 1.97701 104 N 11 dx2y2 Ryd( 3d) 0.00026 2.62929 105 N 11 dz2 Ryd( 3d) 0.00040 2.36137 106 N 12 S Cor( 1S) 1.99943 -14.13063 107 N 12 S Val( 2S) 1.38324 -0.58957 108 N 12 S Ryd( 3S) 0.00034 1.59078 109 N 12 S Ryd( 4S) 0.00002 3.78946 110 N 12 px Val( 2p) 1.52690 -0.24388 111 N 12 px Ryd( 3p) 0.00187 1.23644 112 N 12 py Val( 2p) 1.56101 -0.26110 113 N 12 py Ryd( 3p) 0.00145 1.19909 114 N 12 pz Val( 2p) 1.62704 -0.22312 115 N 12 pz Ryd( 3p) 0.00005 0.82005 116 N 12 dxy Ryd( 3d) 0.00037 2.71493 117 N 12 dxz Ryd( 3d) 0.00006 1.95784 118 N 12 dyz Ryd( 3d) 0.00005 1.96945 119 N 12 dx2y2 Ryd( 3d) 0.00016 2.55819 120 N 12 dz2 Ryd( 3d) 0.00040 2.36138 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 0.43199 0.00000 0.56573 0.00228 0.56801 H 3 -0.07655 0.00000 1.07586 0.00069 1.07655 H 4 0.43198 0.00000 0.56574 0.00228 0.56802 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43198 0.00000 0.56574 0.00228 0.56802 B 7 0.74700 1.99917 2.23862 0.01520 4.25300 B 8 0.74696 1.99917 2.23866 0.01521 4.25304 B 9 0.74695 1.99917 2.23868 0.01521 4.25305 N 10 -1.10241 1.99943 6.09821 0.00478 8.10241 N 11 -1.10240 1.99943 6.09820 0.00478 8.10240 N 12 -1.10240 1.99943 6.09819 0.00478 8.10240 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) 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 40.69826 1.30174 6 12 0 3 3 3 0.03 2(2) 1.90 40.69826 1.30174 6 12 0 3 3 3 0.03 3(1) 1.80 41.27976 0.72024 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28397 ( 97.613% of 30) ================== ============================ Total Lewis 41.27976 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67699 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72024 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 9 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0176 -0.0077 0.0000 ( 45.97%) 0.6780* B 9 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.7238 0.0247 0.3161 -0.0108 0.0000 0.0000 -0.0173 0.0000 0.0000 0.0160 -0.0098 2. (1.98495) BD ( 1) H 2 - N 12 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0238 -0.0175 0.0000 ( 71.92%) 0.8481* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7068 0.0105 0.5213 0.0077 0.0000 0.0000 -0.0116 0.0000 0.0000 -0.0036 0.0119 3. (1.98670) BD ( 1) H 3 - B 8 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0021 0.0191 0.0000 ( 45.97%) 0.6780* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.0882 -0.0030 -0.7849 0.0267 0.0000 0.0000 -0.0052 0.0000 0.0000 -0.0230 -0.0098 4. (1.98495) BD ( 1) H 4 - N 11 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0271 0.0118 0.0000 ( 71.92%) 0.8481* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.8048 0.0120 -0.3515 -0.0052 0.0000 0.0000 -0.0089 0.0000 0.0000 0.0083 -0.0119 5. (1.98670) BD ( 1) H 5 - B 7 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0154 -0.0114 0.0000 ( 45.97%) 0.6780* B 7 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6356 -0.0216 0.4689 -0.0160 0.0000 0.0000 0.0226 0.0000 0.0000 0.0070 -0.0098 6. (1.98495) BD ( 1) H 6 - N 10 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0033 -0.0293 0.0000 ( 71.92%) 0.8481* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 -0.0980 -0.0015 0.8728 0.0130 0.0000 0.0000 -0.0027 0.0000 0.0000 -0.0119 -0.0119 7. (1.98438) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7654 -0.0271 0.3097 0.0510 0.0000 0.0000 -0.0290 0.0000 0.0000 0.0347 -0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7404 -0.0019 -0.2568 0.0158 0.0000 0.0000 -0.0046 0.0000 0.0000 0.0055 -0.0085 8. (1.98438) BD ( 1) B 7 - N 11 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0699 0.0408 -0.8227 -0.0410 0.0000 0.0000 -0.0044 0.0000 0.0000 -0.0450 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0266 0.0145 0.7832 -0.0065 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0072 -0.0085 9. (1.82090) BD ( 2) B 7 - N 11 ( 11.79%) 0.3433* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0028 -0.0613 0.0000 0.0000 ( 88.21%) 0.9392* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0040 0.0023 0.0000 0.0000 10. (1.98438) BD ( 1) B 8 - N 11 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.6509 0.0578 0.5079 -0.0020 0.0000 0.0000 0.0445 0.0000 0.0000 0.0078 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.5927 0.0146 -0.5127 -0.0063 0.0000 0.0000 0.0071 0.0000 0.0000 0.0012 -0.0085 11. (1.98438) BD ( 1) B 8 - N 12 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7474 -0.0559 0.3508 -0.0148 -0.0001 0.0000 -0.0368 0.0000 0.0000 0.0263 -0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6916 -0.0129 -0.3685 -0.0094 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0042 -0.0085 12. (1.82091) BD ( 2) B 8 - N 12 ( 11.79%) 0.3433* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9976 -0.0315 0.0000 -0.0517 0.0331 0.0000 0.0000 ( 88.21%) 0.9392* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0040 0.0023 0.0000 0.0000 13. (1.98438) BD ( 1) B 9 - N 10 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.6776 -0.0151 -0.4718 -0.0558 0.0000 0.0000 -0.0412 0.0000 0.0000 -0.0187 0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6649 0.0017 0.4147 -0.0158 0.0000 0.0000 -0.0065 0.0000 0.0000 -0.0030 0.0085 14. (1.82093) BD ( 2) B 9 - N 10 ( 11.79%) 0.3433* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0545 0.0283 0.0000 0.0000 ( 88.21%) 0.9392* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0046 0.0000 0.0000 15. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.1144 -0.0307 -0.8177 -0.0490 0.0000 0.0000 -0.0155 0.0000 0.0000 -0.0425 -0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.1478 -0.0127 0.7696 -0.0095 0.0000 0.0000 -0.0025 0.0000 0.0000 -0.0068 -0.0085 16. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00026) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0319 0.0140 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.13%)p99.99( 99.87%) 24. (0.00001) RY*( 3) H 1 s( 0.03%)p99.99( 99.97%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.0962 -0.0710 0.0000 27. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.5936 0.8048 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.94( 98.48%) 30. (0.00025) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0038 -0.0345 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 32. (0.00001) RY*( 3) H 3 s( 0.16%)p99.99( 99.84%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1096 -0.0478 0.0000 35. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4003 0.9164 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.92( 98.48%) 38. (0.00025) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0279 0.0206 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.10%)p99.99( 99.90%) 40. (0.00001) RY*( 3) H 5 s( 0.06%)p99.99( 99.94%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.0133 0.1188 0.0000 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9938 0.1116 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.95( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0130 0.0299 -0.0324 -0.7198 -0.0239 -0.5305 0.0000 0.0000 0.4224 0.0000 0.0000 0.1305 -0.0479 47. (0.00272) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0001 -0.0001 0.0486 -0.5912 -0.0658 0.8022 0.0000 0.0000 -0.0041 -0.0001 0.0001 0.0128 0.0000 48. (0.00202) RY*( 3) B 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0476 -0.0168 0.0000 -0.5853 0.8093 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.01%)d 0.12( 10.27%) 0.0000 0.0144 0.9311 0.0053 -0.0239 0.1377 -0.0177 0.1015 0.0000 0.0000 0.3047 0.0000 0.0000 0.0945 0.0306 50. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0003 -0.0002 -0.0342 -0.0107 0.0464 0.0147 0.0000 0.0000 0.2949 0.0000 0.0000 -0.9536 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1353 0.9213 0.0062 -0.1090 0.0046 -0.0804 0.0000 0.0000 -0.3229 0.0000 0.0000 -0.1000 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7956 0.0000 -0.4985 -0.3442 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 54. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.82%)d 1.72( 63.18%) 55. (0.00001) RY*(10) B 7 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0132 0.0299 -0.0045 -0.1002 0.0401 0.8886 0.0000 0.0000 -0.0980 0.0000 0.0000 -0.4311 -0.0479 57. (0.00272) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0001 0.0000 -0.0813 0.9903 -0.0091 0.1116 0.0000 0.0000 0.0130 0.0000 0.0000 -0.0032 0.0000 58. (0.00202) RY*( 3) B 8 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0161 0.0001 0.9935 0.1023 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 -0.0033 0.0191 0.0295 -0.1701 0.0000 0.0001 -0.0709 0.0000 0.0000 -0.3109 0.0306 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0001 0.0000 -0.0573 -0.0180 -0.0064 -0.0021 0.0000 0.0000 0.9733 -0.0001 0.0000 -0.2214 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1350 0.9214 0.0009 -0.0151 -0.0077 0.1345 0.0000 -0.0004 0.0750 0.0000 -0.0001 0.3296 0.0137 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0001 0.0025 0.7955 0.0000 -0.0494 0.6039 0.0001 0.0000 63. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 36.83%)d 1.71( 63.17%) 64. (0.00000) RY*( 9) B 8 s( 26.30%)p 0.57( 14.96%)d 2.23( 58.74%) 65. (0.00001) RY*(10) B 8 s( 0.18%)p 1.43( 0.25%)d99.99( 99.57%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0299 0.0369 0.8195 -0.0162 -0.3575 0.0000 0.0000 -0.3244 0.0000 -0.0001 0.3005 -0.0479 67. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0328 0.3985 -0.0750 0.9134 0.0000 0.0001 0.0093 0.0000 0.0000 0.0098 0.0000 68. (0.00202) RY*( 3) B 9 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0476 0.0158 0.0000 0.4082 0.9115 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0272 -0.1570 -0.0119 0.0685 0.0000 0.0000 -0.2338 0.0000 0.0000 0.2168 0.0306 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 -0.0001 0.0001 -0.0231 -0.0073 -0.0528 -0.0167 0.0000 0.0000 0.6784 0.0000 0.0000 0.7322 0.0001 71. (0.00021) RY*( 6) B 9 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 -0.0071 0.1240 0.0031 -0.0542 0.0000 -0.0002 0.2478 -0.0001 0.0000 -0.2297 0.0135 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.33%)d 0.58( 36.67%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0026 0.7958 0.0000 0.5475 -0.2588 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 75. (0.00001) RY*(10) B 9 s( 0.18%)p 1.23( 0.23%)d99.99( 99.59%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 -0.0004 -0.1073 0.0039 0.9557 0.0000 0.0000 0.0578 0.0000 0.0000 0.2541 -0.0002 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 -0.0001 0.0001 0.0009 0.9890 0.0001 0.1110 0.0000 0.0000 0.0954 0.0000 0.0000 -0.0217 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.13%)p 0.00( 0.12%)d 0.23( 18.75%) 0.0000 -0.0044 0.8799 0.1927 -0.0006 -0.0038 0.0050 0.0340 0.0000 0.0000 -0.0845 0.0000 0.0000 -0.3698 -0.2087 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.07%)d 0.72( 41.93%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.24%)p 0.00( 0.01%)d 0.01( 0.75%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.93%)d 1.39( 58.07%) 84. (0.00001) RY*( 9) N 10 s( 13.67%)p 0.53( 7.31%)d 5.78( 79.03%) 85. (0.00001) RY*(10) N 10 s( 5.32%)p 0.01( 0.04%)d17.78( 94.64%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.49( 6.80%) 0.0000 -0.0249 0.0788 -0.0182 0.0036 0.8813 -0.0016 -0.3850 0.0000 0.0000 0.1912 0.0000 0.0000 -0.1772 -0.0002 87. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 0.0000 0.0004 0.3984 0.0009 0.9120 0.0000 0.0000 0.0665 0.0000 0.0000 0.0717 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8799 0.1928 0.0046 0.0313 -0.0020 -0.0138 0.0000 0.0000 -0.2781 0.0000 0.0000 0.2579 -0.2085 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.15%)d 0.72( 41.85%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.85%)d 1.39( 58.15%) 94. (0.00001) RY*( 9) N 11 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 95. (0.00001) RY*(10) N 11 s( 5.28%)p 0.01( 0.03%)d17.94( 94.69%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 -0.0031 -0.7740 -0.0023 -0.5708 0.0000 0.0000 -0.2490 0.0000 0.0000 -0.0770 -0.0002 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0002 -0.0001 -0.0006 -0.5907 0.0008 0.8010 0.0000 0.0000 -0.0289 0.0000 0.0000 0.0934 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8800 0.1928 -0.0041 -0.0274 -0.0030 -0.0203 0.0000 0.0000 0.3623 0.0000 0.0000 0.1119 -0.2085 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.11%)d 0.72( 41.89%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.89%)d 1.39( 58.11%) 104. (0.00001) RY*( 9) N 12 s( 13.29%)p 0.54( 7.23%)d 5.98( 79.48%) 105. (0.00001) RY*(10) N 12 s( 5.23%)p 0.01( 0.03%)d18.10( 94.73%) 106. (0.00614) BD*( 1) H 1 - B 9 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0176 0.0077 0.0000 ( 54.03%) -0.7351* B 9 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.7238 -0.0247 -0.3161 0.0108 0.0000 0.0000 0.0173 0.0000 0.0000 -0.0160 0.0098 107. (0.01234) BD*( 1) H 2 - N 12 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0238 -0.0175 0.0000 ( 28.08%) -0.5299* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7068 0.0105 0.5213 0.0077 0.0000 0.0000 -0.0116 0.0000 0.0000 -0.0036 0.0119 108. (0.00614) BD*( 1) H 3 - B 8 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0021 -0.0191 0.0000 ( 54.03%) -0.7351* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.0882 0.0030 0.7849 -0.0267 0.0000 0.0000 0.0052 0.0000 0.0000 0.0230 0.0098 109. (0.01234) BD*( 1) H 4 - N 11 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0271 0.0118 0.0000 ( 28.08%) -0.5299* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.8048 0.0120 -0.3515 -0.0052 0.0000 0.0000 -0.0089 0.0000 0.0000 0.0083 -0.0119 110. (0.00614) BD*( 1) H 5 - B 7 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0154 0.0114 0.0000 ( 54.03%) -0.7351* B 7 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.6356 0.0216 -0.4689 0.0160 0.0000 0.0000 -0.0226 0.0000 0.0000 -0.0070 0.0098 111. (0.01234) BD*( 1) H 6 - N 10 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0033 -0.0293 0.0000 ( 28.08%) -0.5299* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 -0.0980 -0.0015 0.8728 0.0130 0.0000 0.0000 -0.0027 0.0000 0.0000 -0.0119 -0.0119 112. (0.01539) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7654 -0.0271 0.3097 0.0510 0.0000 0.0000 -0.0290 0.0000 0.0000 0.0347 -0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7404 -0.0019 -0.2568 0.0158 0.0000 0.0000 -0.0046 0.0000 0.0000 0.0055 -0.0085 113. (0.01539) BD*( 1) B 7 - N 11 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0699 0.0408 -0.8227 -0.0410 0.0000 0.0000 -0.0044 0.0000 0.0000 -0.0450 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0266 0.0145 0.7832 -0.0065 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0072 -0.0085 114. (0.17640) BD*( 2) B 7 - N 11 ( 88.21%) 0.9392* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0028 -0.0613 0.0000 0.0000 ( 11.79%) -0.3433* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0040 0.0023 0.0000 0.0000 115. (0.01539) BD*( 1) B 8 - N 11 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.6509 0.0578 0.5079 -0.0020 0.0000 0.0000 0.0445 0.0000 0.0000 0.0078 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.5927 0.0146 -0.5127 -0.0063 0.0000 0.0000 0.0071 0.0000 0.0000 0.0012 -0.0085 116. (0.01539) BD*( 1) B 8 - N 12 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7474 -0.0559 0.3508 -0.0148 -0.0001 0.0000 -0.0368 0.0000 0.0000 0.0263 -0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6916 -0.0129 -0.3685 -0.0094 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0042 -0.0085 117. (0.17642) BD*( 2) B 8 - N 12 ( 88.21%) 0.9392* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9976 -0.0315 0.0000 -0.0517 0.0331 0.0000 0.0000 ( 11.79%) -0.3433* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0040 0.0023 0.0000 0.0000 118. (0.01539) BD*( 1) B 9 - N 10 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.6776 -0.0151 -0.4718 -0.0558 0.0000 0.0000 -0.0412 0.0000 0.0000 -0.0187 0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6649 0.0017 0.4147 -0.0158 0.0000 0.0000 -0.0065 0.0000 0.0000 -0.0030 0.0085 119. (0.17641) BD*( 2) B 9 - N 10 ( 88.21%) 0.9392* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0545 0.0283 0.0000 0.0000 ( 11.79%) -0.3433* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0046 0.0000 0.0000 120. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.1144 -0.0307 -0.8177 -0.0490 0.0000 0.0000 -0.0155 0.0000 0.0000 -0.0425 -0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.1478 -0.0127 0.7696 -0.0095 0.0000 0.0000 -0.0025 0.0000 0.0000 -0.0068 -0.0085 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 ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 157.9 90.0 155.5 2.3 90.0 341.9 4.1 8. BD ( 1) B 7 - N 11 90.0 275.0 90.0 277.3 2.3 90.0 90.9 4.1 9. BD ( 2) B 7 - N 11 90.0 275.0 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 8 - N 11 90.0 37.8 90.0 35.5 2.3 90.0 221.9 4.1 11. BD ( 1) B 8 - N 12 90.0 155.0 90.0 157.3 2.3 90.0 330.9 4.1 12. BD ( 2) B 8 - N 12 90.0 155.0 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) B 9 - N 10 90.0 35.0 90.0 37.3 2.3 90.0 210.9 4.1 14. BD ( 2) B 9 - N 10 90.0 35.0 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) B 9 - N 12 90.0 277.8 90.0 275.5 2.3 90.0 101.9 4.1 114. BD*( 2) B 7 - N 11 90.0 275.0 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 8 - N 12 90.0 155.0 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) B 9 - N 10 90.0 35.0 0.0 0.0 90.0 0.0 0.0 90.0 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) H 1 - B 9 / 76. RY*( 1) N 10 0.70 1.88 0.032 1. BD ( 1) H 1 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 1. BD ( 1) H 1 - B 9 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 1. BD ( 1) H 1 - B 9 /116. BD*( 1) B 8 - N 12 3.38 0.91 0.050 2. BD ( 1) H 2 - N 12 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 /115. BD*( 1) B 8 - N 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /116. BD*( 1) B 8 - N 12 1.12 1.12 0.032 2. BD ( 1) H 2 - N 12 /118. BD*( 1) B 9 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /120. BD*( 1) B 9 - N 12 1.12 1.12 0.032 3. BD ( 1) H 3 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 / 96. RY*( 1) N 12 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 /113. BD*( 1) B 7 - N 11 3.38 0.91 0.050 3. BD ( 1) H 3 - B 8 /120. BD*( 1) B 9 - N 12 3.38 0.91 0.050 4. BD ( 1) H 4 - N 11 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 4. BD ( 1) H 4 - N 11 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 4. BD ( 1) H 4 - N 11 /113. BD*( 1) B 7 - N 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 11 /115. BD*( 1) B 8 - N 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 11 /116. BD*( 1) B 8 - N 12 1.83 1.12 0.040 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 / 86. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 /115. BD*( 1) B 8 - N 11 3.38 0.91 0.050 5. BD ( 1) H 5 - B 7 /118. BD*( 1) B 9 - N 10 3.38 0.91 0.050 6. BD ( 1) H 6 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 / 66. RY*( 1) B 9 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /113. BD*( 1) B 7 - N 11 1.83 1.12 0.040 6. BD ( 1) H 6 - N 10 /118. BD*( 1) B 9 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /120. BD*( 1) B 9 - N 12 1.83 1.12 0.040 7. BD ( 1) B 7 - N 10 / 67. RY*( 2) B 9 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 10 1.64 1.18 0.039 7. BD ( 1) B 7 - N 10 /118. BD*( 1) B 9 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /120. BD*( 1) B 9 - N 12 0.63 1.19 0.025 8. BD ( 1) B 7 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 8. BD ( 1) B 7 - N 11 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 8. BD ( 1) B 7 - N 11 /109. BD*( 1) H 4 - N 11 1.65 1.18 0.039 8. BD ( 1) B 7 - N 11 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 8. BD ( 1) B 7 - N 11 /115. BD*( 1) B 8 - N 11 5.00 1.19 0.069 8. BD ( 1) B 7 - N 11 /116. BD*( 1) B 8 - N 12 0.63 1.19 0.025 9. BD ( 2) B 7 - N 11 / 35. RY*( 2) H 4 0.74 2.54 0.040 9. BD ( 2) B 7 - N 11 / 58. RY*( 3) B 8 0.95 1.85 0.039 9. BD ( 2) B 7 - N 11 / 62. RY*( 7) B 8 1.18 1.08 0.033 9. BD ( 2) B 7 - N 11 /114. BD*( 2) B 7 - N 11 0.72 0.33 0.014 9. BD ( 2) B 7 - N 11 /117. BD*( 2) B 8 - N 12 37.57 0.33 0.100 10. BD ( 1) B 8 - N 11 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 10. BD ( 1) B 8 - N 11 /109. BD*( 1) H 4 - N 11 1.64 1.18 0.039 10. BD ( 1) B 8 - N 11 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 11 /112. BD*( 1) B 7 - N 10 0.64 1.19 0.025 10. BD ( 1) B 8 - N 11 /113. BD*( 1) B 7 - N 11 5.00 1.19 0.069 11. BD ( 1) B 8 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 11. BD ( 1) B 8 - N 12 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 11. BD ( 1) B 8 - N 12 /107. BD*( 1) H 2 - N 12 1.64 1.18 0.039 11. BD ( 1) B 8 - N 12 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 11. BD ( 1) B 8 - N 12 /118. BD*( 1) B 9 - N 10 0.63 1.19 0.025 11. BD ( 1) B 8 - N 12 /120. BD*( 1) B 9 - N 12 5.00 1.19 0.069 12. BD ( 2) B 8 - N 12 / 27. RY*( 2) H 2 0.74 2.54 0.040 12. BD ( 2) B 8 - N 12 / 68. RY*( 3) B 9 0.95 1.85 0.039 12. BD ( 2) B 8 - N 12 / 72. RY*( 7) B 9 1.18 1.08 0.033 12. BD ( 2) B 8 - N 12 /117. BD*( 2) B 8 - N 12 0.72 0.33 0.014 12. BD ( 2) B 8 - N 12 /119. BD*( 2) B 9 - N 10 37.57 0.33 0.100 13. BD ( 1) B 9 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 13. BD ( 1) B 9 - N 10 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 10 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 10 /111. BD*( 1) H 6 - N 10 1.65 1.18 0.039 13. BD ( 1) B 9 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 13. BD ( 1) B 9 - N 10 /113. BD*( 1) B 7 - N 11 0.63 1.19 0.025 14. BD ( 2) B 9 - N 10 / 43. RY*( 2) H 6 0.74 2.54 0.040 14. BD ( 2) B 9 - N 10 / 48. RY*( 3) B 7 0.95 1.85 0.039 14. BD ( 2) B 9 - N 10 / 52. RY*( 7) B 7 1.18 1.08 0.033 14. BD ( 2) B 9 - N 10 /114. BD*( 2) B 7 - N 11 37.56 0.33 0.100 14. BD ( 2) B 9 - N 10 /119. BD*( 2) B 9 - N 10 0.72 0.33 0.014 15. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 15. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 12 1.65 1.18 0.039 15. BD ( 1) B 9 - N 12 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 15. BD ( 1) B 9 - N 12 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 15. BD ( 1) B 9 - N 12 /115. BD*( 1) B 8 - N 11 0.63 1.19 0.025 15. BD ( 1) B 9 - N 12 /116. BD*( 1) B 8 - N 12 5.00 1.19 0.069 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 11 0.95 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 11 2.03 7.16 0.108 16. CR ( 1) B 7 /118. BD*( 1) B 9 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 17. CR ( 1) B 8 /109. BD*( 1) H 4 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /113. BD*( 1) B 7 - N 11 2.03 7.16 0.108 17. CR ( 1) B 8 /120. BD*( 1) B 9 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 18. CR ( 1) B 9 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 18. CR ( 1) B 9 /116. BD*( 1) B 8 - N 12 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 67. RY*( 2) B 9 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /118. BD*( 1) B 9 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 47. RY*( 2) B 7 1.82 14.56 0.145 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.82 14.56 0.145 20. CR ( 1) N 11 /113. BD*( 1) B 7 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /115. BD*( 1) B 8 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 57. RY*( 2) B 8 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /116. BD*( 1) B 8 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /120. BD*( 1) B 9 - N 12 0.75 14.64 0.094 114. BD*( 2) B 7 - N 11 / 48. RY*( 3) B 7 0.52 1.51 0.084 114. BD*( 2) B 7 - N 11 / 52. RY*( 7) B 7 1.60 0.75 0.104 117. BD*( 2) B 8 - N 12 / 58. RY*( 3) B 8 0.52 1.51 0.084 117. BD*( 2) B 8 - N 12 / 62. RY*( 7) B 8 1.60 0.75 0.104 119. BD*( 2) B 9 - N 10 / 68. RY*( 3) B 9 0.52 1.51 0.084 119. BD*( 2) B 9 - N 10 / 72. RY*( 7) B 9 1.61 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - B 9 1.98670 -0.40394 112(v),116(v),76(v),96(v) 2. BD ( 1) H 2 - N 12 1.98495 -0.61482 115(v),118(v),116(g),120(g) 56(v),66(v) 3. BD ( 1) H 3 - B 8 1.98670 -0.40392 120(v),113(v),86(v),96(v) 4. BD ( 1) H 4 - N 11 1.98495 -0.61483 116(v),112(v),113(g),115(g) 46(v),56(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40394 115(v),118(v),86(v),76(v) 6. BD ( 1) H 6 - N 10 1.98495 -0.61480 120(v),113(v),118(g),112(g) 46(v),66(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68868 118(g),109(v),111(g),106(v) 67(v),120(v) 8. BD ( 1) B 7 - N 11 1.98438 -0.68871 115(g),111(v),109(g),108(v) 57(v),116(v) 9. BD ( 2) B 7 - N 11 1.82090 -0.27139 117(v),62(v),58(v),35(v) 114(g) 10. BD ( 1) B 8 - N 11 1.98438 -0.68869 113(g),107(v),109(g),110(v) 47(v),112(v) 11. BD ( 1) B 8 - N 12 1.98438 -0.68871 120(g),109(v),107(g),106(v) 67(v),118(v) 12. BD ( 2) B 8 - N 12 1.82091 -0.27139 119(v),72(v),68(v),27(v) 117(g) 13. BD ( 1) B 9 - N 10 1.98438 -0.68873 112(g),107(v),111(g),110(v) 47(v),113(v) 14. BD ( 2) B 9 - N 10 1.82093 -0.27140 114(v),52(v),48(v),43(v) 119(g) 15. BD ( 1) B 9 - N 12 1.98438 -0.68871 116(g),111(v),107(g),108(v) 57(v),115(v) 16. CR ( 1) B 7 1.99917 -6.65247 115(v),118(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65246 120(v),113(v),107(v),109(v) 18. CR ( 1) B 9 1.99917 -6.65245 112(v),116(v),107(v),111(v) 19. CR ( 1) N 10 1.99943 -14.13097 67(v),47(v),118(g),112(g) 20. CR ( 1) N 11 1.99943 -14.13096 47(v),57(v),113(g),115(g) 21. CR ( 1) N 12 1.99943 -14.13097 67(v),57(v),120(g),116(g) 22. RY*( 1) H 1 0.00026 0.73512 23. RY*( 2) H 1 0.00001 2.87274 24. RY*( 3) H 1 0.00001 2.48967 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69908 27. RY*( 2) H 2 0.00039 2.26811 28. RY*( 3) H 2 0.00035 2.51064 29. RY*( 4) H 2 0.00001 3.01244 30. RY*( 1) H 3 0.00025 0.73513 31. RY*( 2) H 3 0.00001 2.40652 32. RY*( 3) H 3 0.00001 2.95591 33. RY*( 4) H 3 0.00001 2.22600 34. RY*( 1) H 4 0.00102 0.69909 35. RY*( 2) H 4 0.00039 2.26812 36. RY*( 3) H 4 0.00035 2.51063 37. RY*( 4) H 4 0.00001 3.01244 38. RY*( 1) H 5 0.00025 0.73513 39. RY*( 2) H 5 0.00001 2.76446 40. RY*( 3) H 5 0.00001 2.59792 41. RY*( 4) H 5 0.00001 2.22598 42. RY*( 1) H 6 0.00102 0.69910 43. RY*( 2) H 6 0.00039 2.26811 44. RY*( 3) H 6 0.00035 2.51068 45. RY*( 4) H 6 0.00001 3.01245 46. RY*( 1) B 7 0.00332 0.91844 47. RY*( 2) B 7 0.00272 0.42621 48. RY*( 3) B 7 0.00202 1.57566 49. RY*( 4) B 7 0.00072 0.92314 50. RY*( 5) B 7 0.00042 2.00894 51. RY*( 6) B 7 0.00021 2.77992 52. RY*( 7) B 7 0.00012 0.80995 53. RY*( 8) B 7 0.00000 2.16681 54. RY*( 9) B 7 0.00000 1.14472 55. RY*( 10) B 7 0.00001 1.89131 56. RY*( 1) B 8 0.00332 0.91836 57. RY*( 2) B 8 0.00272 0.42622 58. RY*( 3) B 8 0.00202 1.57574 59. RY*( 4) B 8 0.00072 0.92283 60. RY*( 5) B 8 0.00042 2.00896 61. RY*( 6) B 8 0.00021 2.78033 62. RY*( 7) B 8 0.00012 0.81004 63. RY*( 8) B 8 0.00000 1.14454 64. RY*( 9) B 8 0.00000 2.16876 65. RY*( 10) B 8 0.00001 1.88929 66. RY*( 1) B 9 0.00332 0.91848 67. RY*( 2) B 9 0.00272 0.42621 68. RY*( 3) B 9 0.00202 1.57573 69. RY*( 4) B 9 0.00072 0.92292 70. RY*( 5) B 9 0.00042 2.00899 71. RY*( 6) B 9 0.00021 2.78025 72. RY*( 7) B 9 0.00012 0.80967 73. RY*( 8) B 9 0.00000 2.16665 74. RY*( 9) B 9 0.00000 1.14499 75. RY*( 10) B 9 0.00001 1.89118 76. RY*( 1) N 10 0.00156 1.47211 77. RY*( 2) N 10 0.00095 1.19042 78. RY*( 3) N 10 0.00010 2.12662 79. RY*( 4) N 10 0.00009 1.25306 80. RY*( 5) N 10 0.00004 1.98328 81. RY*( 6) N 10 0.00003 2.50492 82. RY*( 7) N 10 0.00002 3.50418 83. RY*( 8) N 10 0.00000 1.51090 84. RY*( 9) N 10 0.00001 2.42951 85. RY*( 10) N 10 0.00001 2.22083 86. RY*( 1) N 11 0.00156 1.47219 87. RY*( 2) N 11 0.00095 1.19034 88. RY*( 3) N 11 0.00010 2.12650 89. RY*( 4) N 11 0.00009 1.25224 90. RY*( 5) N 11 0.00004 1.98325 91. RY*( 6) N 11 0.00003 2.50500 92. RY*( 7) N 11 0.00002 3.44058 93. RY*( 8) N 11 0.00000 1.51176 94. RY*( 9) N 11 0.00001 2.49228 95. RY*( 10) N 11 0.00001 2.22173 96. RY*( 1) N 12 0.00156 1.47220 97. RY*( 2) N 12 0.00095 1.19036 98. RY*( 3) N 12 0.00010 2.12687 99. RY*( 4) N 12 0.00009 1.25270 100. RY*( 5) N 12 0.00004 1.98327 101. RY*( 6) N 12 0.00003 2.50499 102. RY*( 7) N 12 0.00002 3.44331 103. RY*( 8) N 12 0.00000 1.51128 104. RY*( 9) N 12 0.00001 2.48825 105. RY*( 10) N 12 0.00001 2.22274 106. BD*( 1) H 1 - B 9 0.00614 0.50975 107. BD*( 1) H 2 - N 12 0.01234 0.49141 108. BD*( 1) H 3 - B 8 0.00614 0.50975 109. BD*( 1) H 4 - N 11 0.01234 0.49143 110. BD*( 1) H 5 - B 7 0.00614 0.50973 111. BD*( 1) H 6 - N 10 0.01234 0.49142 112. BD*( 1) B 7 - N 10 0.01539 0.50516 113. BD*( 1) B 7 - N 11 0.01539 0.50523 114. BD*( 2) B 7 - N 11 0.17640 0.06323 119(v),117(v),52(g),48(g) 115. BD*( 1) B 8 - N 11 0.01539 0.50519 116. BD*( 1) B 8 - N 12 0.01539 0.50520 117. BD*( 2) B 8 - N 12 0.17642 0.06322 119(v),114(v),62(g),58(g) 118. BD*( 1) B 9 - N 10 0.01539 0.50525 119. BD*( 2) B 9 - N 10 0.17641 0.06322 114(v),117(v),72(g),68(g) 120. BD*( 1) B 9 - N 12 0.01539 0.50522 ------------------------------- Total Lewis 41.27976 ( 98.2851%) Valence non-Lewis 0.67699 ( 1.6119%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -17.1538 -10.8007 -6.2383 -0.0011 -0.0008 -0.0004 Low frequencies --- 288.8470 289.6791 404.1666 Diagonal vibrational polarizability: 7.3623861 7.3607313 14.1253385 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 288.8467 289.6790 404.1663 Red. masses -- 2.9273 2.9246 1.9257 Frc consts -- 0.1439 0.1446 0.1853 IR Inten -- 0.0000 0.0000 23.5587 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.68 0.00 0.00 -0.13 0.00 0.00 0.53 2 1 0.00 0.00 -0.18 0.00 0.00 -0.20 0.00 0.00 0.16 3 1 0.00 0.00 -0.23 0.00 0.00 0.66 0.00 0.00 0.53 4 1 0.00 0.00 0.26 0.00 0.00 -0.05 0.00 0.00 0.16 5 1 0.00 0.00 -0.46 0.00 0.00 -0.52 0.00 0.00 0.53 6 1 0.00 0.00 -0.09 0.00 0.00 0.25 0.00 0.00 0.16 7 5 0.00 0.00 -0.15 0.00 0.00 -0.17 0.00 0.00 0.10 8 5 0.00 0.00 -0.07 0.00 0.00 0.21 0.00 0.00 0.10 9 5 0.00 0.00 0.22 0.00 0.00 -0.04 0.00 0.00 0.10 10 7 0.00 0.00 -0.08 0.00 0.00 0.23 0.00 0.00 -0.13 11 7 0.00 0.00 0.24 0.00 0.00 -0.05 0.00 0.00 -0.13 12 7 0.00 0.00 -0.16 0.00 0.00 -0.18 0.00 0.00 -0.13 4 5 6 A A A Frequencies -- 525.0358 525.1438 710.0999 Red. masses -- 6.4512 6.4512 1.1571 Frc consts -- 1.0478 1.0482 0.3438 IR Inten -- 0.6318 0.6353 0.0244 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.17 0.00 0.27 -0.21 0.00 0.00 0.00 0.08 2 1 -0.27 -0.24 0.00 -0.16 0.10 0.00 0.00 0.00 0.81 3 1 0.17 0.25 0.00 0.19 -0.25 0.00 0.00 0.00 0.05 4 1 -0.18 -0.11 0.00 -0.29 0.19 0.00 0.00 0.00 -0.47 5 1 0.26 0.24 0.00 0.20 -0.16 0.00 0.00 0.00 -0.13 6 1 -0.11 -0.25 0.00 -0.15 0.26 0.00 0.00 0.00 -0.31 7 5 0.30 0.19 0.00 -0.02 0.14 0.00 0.00 0.00 0.05 8 5 -0.13 0.22 0.00 -0.05 -0.28 0.00 0.00 0.00 -0.02 9 5 0.06 -0.16 0.00 0.33 -0.10 0.00 0.00 0.00 -0.03 10 7 0.16 -0.22 0.00 0.08 0.29 0.00 0.00 0.00 0.03 11 7 -0.04 0.20 0.00 -0.34 0.08 0.00 0.00 0.00 0.04 12 7 -0.31 -0.19 0.00 0.05 -0.18 0.00 0.00 0.00 -0.07 7 8 9 A A A Frequencies -- 710.7252 732.5874 864.4188 Red. masses -- 1.1572 1.2622 7.4064 Frc consts -- 0.3444 0.3991 3.2606 IR Inten -- 0.0009 59.8106 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.11 0.00 0.00 0.08 -0.02 0.01 0.00 2 1 0.00 0.00 -0.09 0.00 0.00 0.55 -0.33 -0.24 0.00 3 1 0.00 0.00 -0.12 0.00 0.00 0.08 0.00 -0.02 0.00 4 1 0.00 0.00 -0.64 0.00 0.00 0.57 0.38 -0.16 0.00 5 1 0.00 0.00 0.02 0.00 0.00 0.08 0.02 0.01 0.00 6 1 0.00 0.00 0.73 0.00 0.00 0.57 -0.05 0.41 0.00 7 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.01 0.00 0.00 8 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 9 5 0.00 0.00 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 10 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.05 0.40 0.00 11 7 0.00 0.00 0.06 0.00 0.00 0.02 0.37 -0.16 0.00 12 7 0.00 0.00 0.01 0.00 0.00 0.02 -0.33 -0.24 0.00 10 11 12 A A A Frequencies -- 927.3423 927.6255 936.8613 Red. masses -- 1.4796 1.4800 1.4552 Frc consts -- 0.7497 0.7503 0.7525 IR Inten -- 0.0439 0.0559 236.1509 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.78 0.00 0.00 -0.10 0.00 0.00 0.48 2 1 0.00 0.00 -0.08 0.00 0.00 0.17 0.00 0.00 -0.27 3 1 0.00 0.00 -0.46 0.00 0.00 -0.63 0.00 0.00 0.49 4 1 0.00 0.00 0.18 0.00 0.00 -0.02 0.00 0.00 -0.28 5 1 0.00 0.00 -0.30 0.00 0.00 0.71 0.00 0.00 0.51 6 1 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 -0.28 7 5 0.00 0.00 0.06 0.00 0.00 -0.15 0.00 0.00 -0.10 8 5 0.00 0.00 0.10 0.00 0.00 0.14 0.00 0.00 -0.10 9 5 0.00 0.00 -0.17 0.00 0.00 0.02 0.00 0.00 -0.10 10 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 11 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 12 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 13 14 15 A A A Frequencies -- 944.2690 944.5009 944.9103 Red. masses -- 1.6681 1.6487 5.4497 Frc consts -- 0.8763 0.8665 2.8669 IR Inten -- 0.0035 0.0043 0.0001 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 0.29 0.00 0.16 0.58 0.00 0.32 -0.18 0.00 2 1 -0.19 0.26 0.00 -0.07 -0.07 0.00 0.05 -0.06 0.00 3 1 -0.30 -0.13 0.00 0.63 0.00 0.00 0.09 0.44 0.00 4 1 0.14 0.13 0.00 0.06 0.27 0.00 -0.04 0.00 0.00 5 1 -0.45 0.54 0.00 -0.08 -0.10 0.00 -0.23 -0.39 0.00 6 1 -0.14 -0.10 0.00 0.29 -0.01 0.00 0.06 0.01 0.00 7 5 -0.09 0.07 0.00 -0.09 -0.08 0.00 -0.30 -0.26 0.00 8 5 -0.04 -0.09 0.00 0.11 -0.06 0.00 -0.02 0.41 0.00 9 5 0.15 0.00 0.00 -0.04 0.12 0.00 0.32 -0.15 0.00 10 7 -0.01 -0.08 0.00 0.05 -0.04 0.00 0.01 0.02 0.00 11 7 0.08 -0.01 0.00 -0.03 0.06 0.00 -0.01 0.00 0.00 12 7 -0.03 0.04 0.00 -0.07 -0.05 0.00 -0.01 -0.02 0.00 16 17 18 A A A Frequencies -- 1051.8263 1080.6368 1080.6819 Red. masses -- 1.0306 1.2600 1.2604 Frc consts -- 0.6718 0.8669 0.8672 IR Inten -- 0.0000 0.1943 0.2001 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.45 0.00 0.00 -0.12 0.00 -0.21 -0.46 0.00 2 1 -0.18 0.24 0.00 -0.34 0.48 0.00 -0.14 0.13 0.00 3 1 0.49 0.05 0.00 0.38 0.01 0.00 -0.34 -0.08 0.00 4 1 -0.12 -0.27 0.00 0.08 0.11 0.00 0.24 0.56 0.00 5 1 -0.29 0.39 0.00 0.31 -0.39 0.00 0.06 -0.16 0.00 6 1 0.30 0.03 0.00 -0.45 -0.08 0.00 0.41 0.02 0.00 7 5 0.00 -0.01 0.00 0.03 -0.01 0.00 -0.04 -0.04 0.00 8 5 -0.01 0.00 0.00 0.02 -0.03 0.00 -0.01 -0.04 0.00 9 5 0.00 0.01 0.00 0.04 -0.03 0.00 -0.02 -0.02 0.00 10 7 0.02 0.00 0.00 -0.07 -0.03 0.00 0.07 -0.02 0.00 11 7 -0.01 -0.02 0.00 0.04 0.00 0.00 0.03 0.09 0.00 12 7 -0.01 0.02 0.00 -0.04 0.08 0.00 -0.04 0.00 0.00 19 20 21 A A A Frequencies -- 1245.1304 1314.1737 1399.9265 Red. masses -- 4.3302 1.4695 1.9481 Frc consts -- 3.9553 1.4953 2.2494 IR Inten -- 0.0001 0.0001 11.0639 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.26 0.00 0.10 0.22 0.00 -0.04 -0.30 0.00 2 1 0.23 -0.31 0.00 -0.30 0.41 0.00 0.35 -0.49 0.00 3 1 0.28 0.03 0.00 -0.24 -0.03 0.00 0.18 -0.08 0.00 4 1 0.15 0.35 0.00 -0.20 -0.47 0.00 -0.09 -0.38 0.00 5 1 -0.17 0.23 0.00 0.14 -0.20 0.00 0.26 -0.38 0.00 6 1 -0.38 -0.04 0.00 0.51 0.06 0.00 0.23 -0.06 0.00 7 5 0.17 -0.23 0.00 0.01 -0.01 0.00 -0.13 0.15 0.00 8 5 -0.29 -0.03 0.00 -0.01 0.00 0.00 -0.07 -0.08 0.00 9 5 0.12 0.26 0.00 0.01 0.01 0.00 0.10 0.09 0.00 10 7 -0.15 -0.02 0.00 -0.11 -0.01 0.00 -0.02 -0.08 0.00 11 7 0.06 0.13 0.00 0.04 0.10 0.00 0.08 0.02 0.00 12 7 0.09 -0.12 0.00 0.06 -0.09 0.00 -0.05 0.05 0.00 22 23 24 A A A Frequencies -- 1400.2293 1492.0018 1492.2745 Red. masses -- 1.9486 4.2205 4.2253 Frc consts -- 2.2510 5.5355 5.5437 IR Inten -- 11.1426 493.7957 493.7251 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.31 0.00 0.18 -0.08 0.00 -0.10 -0.23 0.00 2 1 -0.13 0.02 0.00 0.27 -0.45 0.00 -0.25 0.20 0.00 3 1 -0.43 -0.09 0.00 -0.20 -0.12 0.00 -0.14 0.16 0.00 4 1 -0.24 -0.41 0.00 -0.08 0.04 0.00 0.24 0.56 0.00 5 1 -0.12 0.00 0.00 -0.04 0.23 0.00 0.21 0.00 0.00 6 1 -0.56 -0.10 0.00 0.52 0.10 0.00 0.30 -0.05 0.00 7 5 -0.04 -0.07 0.00 0.21 -0.13 0.00 0.04 0.20 0.00 8 5 0.19 -0.01 0.00 0.24 -0.06 0.00 0.11 0.16 0.00 9 5 0.02 0.16 0.00 0.16 -0.07 0.00 0.10 0.24 0.00 10 7 0.07 -0.02 0.00 -0.25 0.02 0.00 -0.13 -0.10 0.00 11 7 -0.02 0.07 0.00 -0.09 0.03 0.00 -0.11 -0.26 0.00 12 7 -0.06 -0.06 0.00 -0.18 0.17 0.00 0.02 -0.16 0.00 25 26 27 A A A Frequencies -- 2640.8808 2641.1453 2650.9337 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5147 4.5156 4.5583 IR Inten -- 283.4834 283.5509 0.0914 Atom AN X Y Z X Y Z X Y Z 1 1 0.32 -0.14 0.00 -0.67 0.29 0.00 0.53 -0.23 0.00 2 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 3 1 -0.05 0.44 0.00 -0.07 0.67 0.00 -0.06 0.58 0.00 4 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 5 1 0.66 0.49 0.00 -0.04 -0.03 0.00 -0.45 -0.33 0.00 6 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 7 5 -0.06 -0.05 0.00 0.00 0.00 0.00 0.04 0.03 0.00 8 5 0.01 -0.04 0.00 0.01 -0.06 0.00 0.01 -0.06 0.00 9 5 -0.03 0.02 0.00 0.06 -0.03 0.00 -0.05 0.02 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3641.5336 3643.2206 3643.5916 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4131 8.4156 8.4174 IR Inten -- 0.5831 39.7042 39.1608 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.38 -0.28 0.00 0.04 0.03 0.00 0.71 0.52 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.56 -0.24 0.00 -0.64 0.28 0.00 0.34 -0.15 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.07 0.63 0.00 -0.08 0.70 0.00 -0.03 0.30 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.02 0.00 11 7 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.02 0.01 0.00 12 7 0.03 0.02 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.52830 342.58560 685.11391 X 1.00000 -0.00145 0.00000 Y 0.00145 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25287 0.25282 0.12642 Rotational constants (GHZ): 5.26888 5.26800 2.63422 Zero-point vibrational energy 245799.1 (Joules/Mol) 58.74739 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.59 416.78 581.50 755.41 755.56 (Kelvin) 1021.67 1022.57 1054.03 1243.70 1334.24 1334.64 1347.93 1358.59 1358.92 1359.51 1513.34 1554.79 1554.86 1791.46 1890.80 2014.18 2014.62 2146.66 2147.05 3799.63 3800.01 3814.10 5239.35 5241.78 5242.31 Zero-point correction= 0.093620 (Hartree/Particle) Thermal correction to Energy= 0.098831 Thermal correction to Enthalpy= 0.099776 Thermal correction to Gibbs Free Energy= 0.065493 Sum of electronic and zero-point Energies= -242.590967 Sum of electronic and thermal Energies= -242.585756 Sum of electronic and thermal Enthalpies= -242.584812 Sum of electronic and thermal Free Energies= -242.619094 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.018 20.446 72.154 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.240 14.484 7.172 Vibration 1 0.685 1.694 1.481 Vibration 2 0.686 1.693 1.476 Vibration 3 0.769 1.461 0.947 Vibration 4 0.880 1.195 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.750600D-30 -30.124591 -69.364435 Total V=0 0.865955D+13 12.937495 29.789684 Vib (Bot) 0.257685D-42 -42.588911 -98.064591 Vib (Bot) 1 0.662474D+00 -0.178831 -0.411774 Vib (Bot) 2 0.660272D+00 -0.180277 -0.415104 Vib (Bot) 3 0.439649D+00 -0.356894 -0.821779 Vib (Bot) 4 0.306012D+00 -0.514261 -1.184131 Vib (Bot) 5 0.305919D+00 -0.514394 -1.184436 Vib (V=0) 0.297287D+01 0.473176 1.089528 Vib (V=0) 1 0.132998D+01 0.123846 0.285166 Vib (V=0) 2 0.132823D+01 0.123272 0.283844 Vib (V=0) 3 0.116580D+01 0.066624 0.153408 Vib (V=0) 4 0.108621D+01 0.035914 0.082696 Vib (V=0) 5 0.108616D+01 0.035895 0.082651 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101499D+06 5.006461 11.527802 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000048467 -0.000078842 0.000000172 2 1 -0.000007482 0.000025401 -0.000002105 3 1 0.000093310 -0.000004988 -0.000000555 4 1 -0.000020411 -0.000014275 -0.000000871 5 1 -0.000044041 0.000075492 0.000000609 6 1 0.000016980 0.000005181 0.000000561 7 5 0.000149090 -0.000211792 -0.000000135 8 5 -0.000169898 0.000011392 -0.000002432 9 5 0.000095429 0.000141238 -0.000001416 10 7 -0.000027995 0.000060942 -0.000002590 11 7 -0.000012635 0.000006590 0.000002300 12 7 -0.000023881 -0.000016339 0.000006463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211792 RMS 0.000066104 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093310 RMS 0.000033401 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00985 0.01059 0.01064 0.01225 0.01226 Eigenvalues --- 0.01419 0.02982 0.02987 0.03415 0.08789 Eigenvalues --- 0.09158 0.09160 0.10669 0.11335 0.11339 Eigenvalues --- 0.15825 0.15833 0.16569 0.24441 0.24445 Eigenvalues --- 0.24790 0.26565 0.33605 0.33629 0.38159 Eigenvalues --- 0.38172 0.41626 0.47372 0.47380 0.47417 Angle between quadratic step and forces= 27.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012301 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25808 0.00009 0.00000 0.00039 0.00039 2.25848 R2 1.90812 -0.00003 0.00000 -0.00006 -0.00006 1.90806 R3 2.25809 0.00009 0.00000 0.00039 0.00039 2.25848 R4 1.90810 -0.00002 0.00000 -0.00006 -0.00006 1.90804 R5 2.25810 0.00009 0.00000 0.00040 0.00040 2.25850 R6 1.90811 -0.00002 0.00000 -0.00005 -0.00005 1.90806 R7 2.70367 -0.00009 0.00000 -0.00024 -0.00024 2.70343 R8 2.70353 -0.00009 0.00000 -0.00025 -0.00025 2.70328 R9 2.70359 -0.00006 0.00000 -0.00018 -0.00018 2.70342 R10 2.70357 -0.00004 0.00000 -0.00008 -0.00008 2.70349 R11 2.70352 -0.00003 0.00000 -0.00007 -0.00007 2.70345 R12 2.70355 -0.00005 0.00000 -0.00014 -0.00014 2.70341 A1 2.11948 -0.00003 0.00000 -0.00023 -0.00023 2.11925 A2 2.11959 -0.00002 0.00000 -0.00013 -0.00013 2.11946 A3 2.04411 0.00006 0.00000 0.00036 0.00036 2.04448 A4 2.11942 0.00000 0.00000 0.00001 0.00001 2.11942 A5 2.11944 0.00000 0.00000 -0.00007 -0.00007 2.11937 A6 2.04433 0.00001 0.00000 0.00006 0.00006 2.04439 A7 2.11955 0.00000 0.00000 -0.00001 -0.00001 2.11954 A8 2.11953 -0.00001 0.00000 -0.00008 -0.00008 2.11945 A9 2.04411 0.00001 0.00000 0.00009 0.00009 2.04419 A10 2.06920 0.00002 0.00000 0.00011 0.00011 2.06931 A11 2.06923 0.00002 0.00000 0.00016 0.00016 2.06939 A12 2.14475 -0.00004 0.00000 -0.00027 -0.00027 2.14448 A13 2.06938 0.00000 0.00000 -0.00007 -0.00007 2.06931 A14 2.06928 0.00003 0.00000 0.00028 0.00028 2.06957 A15 2.14452 -0.00002 0.00000 -0.00021 -0.00021 2.14431 A16 2.06933 -0.00001 0.00000 -0.00009 -0.00009 2.06924 A17 2.06930 0.00002 0.00000 0.00012 0.00012 2.06942 A18 2.14455 -0.00001 0.00000 -0.00003 -0.00003 2.14452 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.14153 0.00000 0.00000 0.00006 0.00006 -3.14159 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D5 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 -3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14159 D11 -3.14158 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D12 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D13 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D14 3.14147 0.00000 0.00000 0.00013 0.00013 -3.14159 D15 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D16 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D17 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D18 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D19 3.14154 0.00000 0.00000 0.00005 0.00005 -3.14159 D20 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D21 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D22 -3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14159 D23 3.14149 0.00000 0.00000 0.00010 0.00010 -3.14159 D24 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000446 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-1.218912D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.1949 -DE/DX = 0.0001 ! ! R2 R(2,12) 1.0097 -DE/DX = 0.0 ! ! R3 R(3,8) 1.1949 -DE/DX = 0.0001 ! ! R4 R(4,11) 1.0097 -DE/DX = 0.0 ! ! R5 R(5,7) 1.1949 -DE/DX = 0.0001 ! ! R6 R(6,10) 1.0097 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4307 -DE/DX = -0.0001 ! ! R8 R(7,11) 1.4306 -DE/DX = -0.0001 ! ! R9 R(8,11) 1.4307 -DE/DX = -0.0001 ! ! R10 R(8,12) 1.4307 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4306 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4307 -DE/DX = 0.0 ! ! A1 A(5,7,10) 121.4373 -DE/DX = 0.0 ! ! A2 A(5,7,11) 121.4436 -DE/DX = 0.0 ! ! A3 A(10,7,11) 117.119 -DE/DX = 0.0001 ! ! A4 A(3,8,11) 121.4337 -DE/DX = 0.0 ! ! A5 A(3,8,12) 121.4348 -DE/DX = 0.0 ! ! A6 A(11,8,12) 117.1315 -DE/DX = 0.0 ! ! A7 A(1,9,10) 121.4414 -DE/DX = 0.0 ! ! A8 A(1,9,12) 121.4399 -DE/DX = 0.0 ! ! A9 A(10,9,12) 117.1187 -DE/DX = 0.0 ! ! A10 A(6,10,7) 118.5564 -DE/DX = 0.0 ! ! A11 A(6,10,9) 118.5584 -DE/DX = 0.0 ! ! A12 A(7,10,9) 122.8853 -DE/DX = 0.0 ! ! A13 A(4,11,7) 118.567 -DE/DX = 0.0 ! ! A14 A(4,11,8) 118.5613 -DE/DX = 0.0 ! ! A15 A(7,11,8) 122.8717 -DE/DX = 0.0 ! ! A16 A(2,12,8) 118.5639 -DE/DX = 0.0 ! ! A17 A(2,12,9) 118.5623 -DE/DX = 0.0 ! ! A18 A(8,12,9) 122.8739 -DE/DX = 0.0 ! ! D1 D(5,7,10,6) 0.0003 -DE/DX = 0.0 ! ! D2 D(5,7,10,9) -180.0033 -DE/DX = 0.0 ! ! D3 D(11,7,10,6) 180.0004 -DE/DX = 0.0 ! ! D4 D(11,7,10,9) -0.0033 -DE/DX = 0.0 ! ! D5 D(5,7,11,4) 0.0043 -DE/DX = 0.0 ! ! D6 D(5,7,11,8) -179.9997 -DE/DX = 0.0 ! ! D7 D(10,7,11,4) 180.0043 -DE/DX = 0.0 ! ! D8 D(10,7,11,8) 0.0002 -DE/DX = 0.0 ! ! D9 D(3,8,11,4) 0.0005 -DE/DX = 0.0 ! ! D10 D(3,8,11,7) 180.0046 -DE/DX = 0.0 ! ! D11 D(12,8,11,4) -179.9991 -DE/DX = 0.0 ! ! D12 D(12,8,11,7) 0.005 -DE/DX = 0.0 ! ! D13 D(3,8,12,2) 0.0034 -DE/DX = 0.0 ! ! D14 D(3,8,12,9) -180.0072 -DE/DX = 0.0 ! ! D15 D(11,8,12,2) -179.997 -DE/DX = 0.0 ! ! D16 D(11,8,12,9) -0.0076 -DE/DX = 0.0 ! ! D17 D(1,9,10,6) -0.0025 -DE/DX = 0.0 ! ! D18 D(1,9,10,7) 180.0011 -DE/DX = 0.0 ! ! D19 D(12,9,10,6) -180.0027 -DE/DX = 0.0 ! ! D20 D(12,9,10,7) 0.0009 -DE/DX = 0.0 ! ! D21 D(1,9,12,2) -0.0061 -DE/DX = 0.0 ! ! D22 D(1,9,12,8) 180.0045 -DE/DX = 0.0 ! ! D23 D(10,9,12,2) -180.0058 -DE/DX = 0.0 ! ! D24 D(10,9,12,8) 0.0048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-115|Freq|RB3LYP|6-31G(d,p)|B3H6N3|JN1316|03 -May-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Borazine opt freq||0,1|H,-3.073249708,-0.479643589,0.00 05639263|H,-0.5406700775,-0.2834562428,0.0012376728|H,0.8956149825,1.8 116066556,0.0004355625|H,-0.5403899972,3.90679836,-0.0014369226|H,-3.0 730839015,4.1032136258,-0.0024325023|H,-4.1692921057,1.8118336359,-0.0 012408313|B,-2.475567212,3.0683986045,-0.0015477386|B,-0.2993158953,1. 8116665723,-0.0000223431|B,-2.4757185444,0.5551541356,0.0000743121|N,- 3.1595632575,1.8117708442,-0.0009176536|N,-1.0453710152,3.0324237923,- 0.0010737093|N,-1.0455111083,0.5910105255,0.0004492271||Version=EM64W- G09RevD.01|State=1-A|HF=-242.6845874|RMSD=1.802e-009|RMSF=6.610e-005|Z eroPoint=0.0936199|Thermal=0.0988314|Dipole=-0.0000414,0.0000719,0.000 0547|DipoleDeriv=-0.1888777,-0.100852,0.0000425,-0.1008436,-0.3053422, 0.0000866,0.0000476,0.0000835,-0.1248901,0.1683362,0.023709,-0.0000468 ,0.0237025,0.1409572,0.0000872,-0.0000617,0.0001083,0.2573683,-0.36368 3,-0.0000122,-0.0000859,0.0000587,-0.1306671,0.0000052,-0.0000851,0.00 00024,-0.1248415,0.168348,-0.0236373,-0.0000154,-0.023697,0.1409443,0. 0000642,-0.0000235,0.0000587,0.2573003,-0.1889505,0.100866,-0.0000888, 0.1008556,-0.3053714,0.0001509,-0.0000856,0.0001519,-0.1249218,0.12721 17,0.000012,-0.000041,0.0000789,0.1820085,0.0000486,-0.0000519,0.00005 05,0.2574693,1.1297213,0.0852186,0.000192,0.085001,1.0315985,-0.000425 1,0.0001901,-0.0004372,0.352273,0.982408,0.0000646,0.0002312,-0.000055 2,1.1790343,-0.0005213,0.000238,-0.0005146,0.3524857,1.1298878,-0.0852 921,0.0002838,-0.0853009,1.0315411,-0.0004582,0.0002726,-0.0004491,0.3 528515,-0.6490096,0.0000498,-0.0000489,-0.0000147,-1.3275194,0.0005419 ,-0.000028,0.0005496,-0.4850104,-1.1576173,0.2934214,-0.0004028,0.2938 783,-0.8185576,0.0003172,-0.0004091,0.0003395,-0.4850747,-1.1577748,-0 .2935477,-0.0000198,-0.2936636,-0.8186262,0.0001027,-0.0000035,0.00005 66,-0.4850097|Polar=62.4434086,-0.0005098,62.448085,0.0112673,-0.02238 07,27.6411571|PG=C01 [X(B3H6N3)]|NImag=0||0.09382765,0.08737538,0.1947 0554,-0.00003521,-0.00008585,0.02095029,0.00175426,-0.00120920,0.00000 244,0.15970844,-0.00037278,0.00010817,-0.00000227,-0.18088206,0.368660 81,0.00000170,-0.00000233,-0.00290868,0.00017494,-0.00030564,0.0185799 6,-0.00073602,-0.00020901,0.00000014,-0.00016516,-0.00009861,0.0000011 6,0.24514230,-0.00112828,0.00003679,-0.00000054,0.00073542,0.00203353, -0.00000286,-0.00001038,0.04339992,0.00000047,-0.00000039,-0.00048530, 0.00000057,-0.00000337,-0.00290376,0.00008557,-0.00001396,0.02096266,0 .00014508,-0.00006273,0.00000028,0.00041462,0.00087293,-0.00000084,-0. 00016384,-0.00073842,0.00000148,0.15978735,-0.00006280,0.00007266,-0.0 0000041,-0.00087266,-0.00077311,0.00000088,0.00009501,0.00203822,-0.00 000310,0.18086461,0.36848638,0.00000024,-0.00000043,-0.00055752,0.0000 0020,0.00000158,0.00127811,0.00000105,-0.00000340,-0.00290591,-0.00006 289,-0.00015359,0.01862924,0.00042264,-0.00045984,0.00000054,0.0001451 6,0.00006267,0.00000017,-0.00073591,0.00112915,-0.00000085,0.00175347, 0.00037543,0.00000136,0.09383729,0.00045954,-0.00112198,0.00000048,0.0 0006268,0.00007270,-0.00000038,0.00020916,0.00003633,-0.00000028,0.001 20746,0.00010718,-0.00000161,-0.08733448,0.19464570,-0.00000005,0.0000 0032,-0.00048523,0.00000020,-0.00000040,-0.00055768,-0.00000017,-0.000 00003,-0.00048508,0.00000089,-0.00000172,-0.00291312,0.00008147,-0.000 14410,0.02099043,0.00120482,-0.00069264,0.00000177,-0.00047656,-0.0003 5845,-0.00000016,0.00003639,-0.00000012,0.00000017,-0.00047511,0.00035 840,-0.00000069,0.00120568,0.00069247,0.00000085,0.47293097,-0.0015316 5,0.00066820,-0.00000281,0.00138800,0.00011745,0.00000105,0.00000010,0 .00018131,-0.00000048,-0.00138641,0.00011768,0.00000034,0.00152822,0.0 0066115,-0.00000186,-0.00002950,0.05534492,0.00000217,-0.00000253,-0.0 0291408,-0.00000126,0.00000067,0.00128028,0.00000022,-0.00000046,-0.00 055712,0.00000046,0.00000081,0.00127711,0.00000026,-0.00000220,-0.0029 0737,0.00014450,-0.00002375,0.01864279,-0.00292973,0.00451727,-0.00000 478,-0.00160730,-0.00125020,0.00000009,0.00239387,-0.00233923,0.000001 13,-0.00647930,0.00267073,-0.00000173,-0.08985775,0.07798131,-0.000067 49,-0.01106793,-0.02606406,0.00001473,0.53901502,0.00072958,0.00112692 ,0.00000173,-0.00124364,-0.00017628,-0.00000062,0.00145484,-0.00418881 ,0.00000565,-0.02866219,0.00245779,-0.00001171,0.07796217,-0.17984927, 0.00011662,0.00529013,0.00699625,-0.00000417,-0.01059460,0.55076115,-0 .00000236,0.00000296,0.00368917,0.00000036,-0.00000049,-0.00036178,-0. 00000174,0.00000454,0.00369268,0.00001616,-0.00000187,-0.00191578,-0.0 0006707,0.00011652,-0.04289381,-0.00000656,-0.00001419,-0.00190247,0.0 0013536,-0.00028196,0.13271121,-0.00216242,0.00117278,-0.00000230,0.01 147877,0.01829234,-0.00000677,-0.22494101,-0.00000025,-0.00006941,0.01 147043,-0.01829722,0.00001658,-0.00216214,-0.00117366,-0.00000108,0.00 054287,0.00000041,0.00000026,-0.01728957,0.02116259,-0.00002103,0.5572 0639,0.00496308,0.00035707,0.00000353,-0.01304112,-0.01553395,0.000002 68,0.00000766,-0.04481992,0.00000145,0.01304184,-0.01554368,0.00001302 ,-0.00496758,0.00036011,0.00000055,0.00000047,-0.00232907,0.00000153,0 .05470402,0.02635086,0.00000242,0.00002487,0.53310252,-0.00000465,0.00 000249,0.00369233,0.00001376,0.00001647,-0.00190339,-0.00006967,0.0000 0117,-0.04287836,-0.00000336,0.00000178,-0.00187776,0.00000120,0.00000 186,0.00369165,0.00000022,0.00000128,-0.00035951,-0.00004114,-0.000007 82,0.00293090,0.00015948,-0.00025116,0.13282563,-0.08982881,-0.0780205 7,0.00003589,-0.00650418,-0.00265561,0.00000243,0.00238294,0.00233791, -0.00000187,-0.00161300,0.00124198,-0.00000173,-0.00292958,-0.00452091 ,0.00000107,-0.01106347,0.02606513,-0.00001842,0.04824171,0.01678201,0 .00000303,-0.01740363,-0.05471163,0.00002892,0.53910198,-0.07800112,-0 .17990405,0.00006525,0.02869152,0.00244799,0.00000501,-0.00145594,-0.0 0418925,0.00000416,0.00124058,-0.00017997,0.00000056,-0.00072544,0.001 12273,0.00000156,-0.00528228,0.00699597,-0.00000794,-0.01683241,-0.039 34556,0.00002192,-0.02112331,0.02638935,-0.00002101,0.01033892,0.55115 414,0.00003651,0.00006522,-0.04285447,-0.00002176,-0.00000365,-0.00187 730,0.00000004,0.00000528,0.00369260,-0.00000122,0.00000031,-0.0003558 8,-0.00000144,0.00000060,0.00369259,0.00000035,0.00000257,-0.00188738, 0.00002407,0.00003262,0.00295144,0.00000556,-0.00003212,0.00294944,0.0 0011007,-0.00026444,0.13258941,0.00977822,-0.01037574,0.00000612,-0.00 591798,-0.00069121,-0.00000224,-0.00064876,0.00000068,0.,-0.00592071,0 .00068531,-0.00000359,0.00978251,0.01037563,-0.00000746,-0.45481847,0. 00002887,-0.00014025,-0.13845702,-0.09758069,0.00003742,0.00292750,0.0 0001123,0.00000279,-0.13865895,0.09759467,-0.00008818,0.77182380,0.013 04678,-0.01985412,0.00002342,-0.00114675,0.00223381,0.00000183,0.00000 033,0.00303709,-0.00000227,0.00114867,0.00223465,0.00000123,-0.0130486 3,-0.01983996,0.00001659,0.00002044,-0.05940594,0.00002667,-0.05042307 ,-0.25228056,0.00012210,-0.00005328,-0.04599074,0.00002644,0.05056194, -0.25238691,0.00014307,-0.00009164,0.59799246,-0.00000870,0.00001680,0 .01117665,-0.00000233,0.00000149,0.00436329,0.00000003,-0.00000226,-0. 00048762,-0.00000406,0.00000139,0.00436571,0.00000817,0.00002387,0.011 17531,-0.00013820,0.00002617,-0.01939888,0.00000645,0.00010668,-0.0476 0094,0.00000247,0.00002698,-0.00394190,-0.00005929,0.00015845,-0.04747 521,0.00021548,-0.00034063,0.07166448,0.00211521,-0.00159617,0.0000018 5,-0.00060272,-0.00421163,0.00000051,-0.01128710,0.02521648,-0.0000243 1,-0.15831818,-0.17127432,0.00005521,-0.01357947,0.00044858,-0.0000080 3,0.00098443,-0.00284270,0.00000064,-0.28809283,0.03587126,-0.00009834 ,-0.15979867,0.06272201,-0.00008173,-0.03374538,0.02113224,-0.00002211 ,-0.02506163,-0.04946247,0.00002125,0.64177080,-0.00159696,0.00027206, -0.00000105,-0.00375598,-0.00308570,0.00000324,0.00178706,0.00121401,0 .00000679,-0.17128324,-0.35593137,0.00014776,0.02388131,0.00353350,0.0 0001241,-0.00329998,-0.00467236,0.00000529,-0.01124071,-0.10272298,0.0 0003159,0.10986060,-0.23116293,0.00015739,0.02115283,-0.00929958,0.000 00962,-0.03200536,0.02211453,-0.00001894,0.07518117,0.72826979,0.00000 186,-0.00000098,-0.00048603,0.00000037,0.00000321,0.00436216,-0.000009 46,0.00001545,0.01117804,0.00005729,0.00014914,-0.01939183,-0.00002367 ,0.00000531,0.01118120,0.00000106,0.00000503,0.00435858,-0.00007060,0. 00004634,-0.04731889,-0.00011043,0.00014101,-0.04757093,-0.00002322,0. 00001006,-0.00391833,0.00001061,-0.00002408,0.00809413,0.00014744,-0.0 0038807,0.07143428,-0.01359089,-0.00043953,-0.00000674,-0.15822735,0.1 7129262,-0.00017098,-0.01127768,-0.02520295,0.00000704,-0.00060080,0.0 0421552,-0.00000402,0.00211809,0.00159222,-0.00000020,0.00099638,0.002 84359,-0.00000334,-0.03386919,-0.02117145,0.00000476,-0.15986852,-0.06 275485,-0.00000583,-0.28797962,-0.03557743,-0.00004189,-0.02482851,0.0 4944768,-0.00004127,0.04561552,-0.00868074,0.00001874,0.64151258,-0.02 388076,0.00353273,-0.00000150,0.17127378,-0.35610543,0.00029715,-0.001 78021,0.00122079,0.00000581,0.00375689,-0.00308643,0.00000627,0.001597 03,0.00027181,0.00000006,0.00330106,-0.00467556,0.00000609,-0.02112904 ,-0.00912951,-0.00000353,-0.10986587,-0.23117961,0.00007112,0.01142798 ,-0.10280486,0.00004093,0.03204826,0.02214569,0.,0.00881556,-0.0485289 6,0.00003758,-0.07556468,0.72833935,0.00000801,0.00000471,0.01118286,- 0.00016750,0.00029240,-0.01935121,-0.00000716,-0.00000292,0.01117715,- 0.00000421,0.00000637,0.00436763,-0.00000014,-0.00000006,-0.00048889,- 0.00000331,0.00000667,0.00436804,0.00000390,-0.00000335,-0.00398172,0. 00002667,0.00009012,-0.04755811,-0.00007687,0.00002643,-0.04750693,-0. 00003072,0.00000564,0.00806497,0.00000762,0.00003397,0.00807762,0.0002 4371,-0.00045998,0.07164859||0.00004847,0.00007884,-0.00000017,0.00000 748,-0.00002540,0.00000211,-0.00009331,0.00000499,0.00000055,0.0000204 1,0.00001427,0.00000087,0.00004404,-0.00007549,-0.00000061,-0.00001698 ,-0.00000518,-0.00000056,-0.00014909,0.00021179,0.00000013,0.00016990, -0.00001139,0.00000243,-0.00009543,-0.00014124,0.00000142,0.00002799,- 0.00006094,0.00000259,0.00001264,-0.00000659,-0.00000230,0.00002388,0. 00001634,-0.00000646|||@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 1 minutes 44.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 19:00:09 2018.